Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040243/Gau-62711.inp" -scrdir="/home/scan-user-1/run/10040243/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 62740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.435615.cx1/rwf -------------------------------------------------- # irc=(maxpoints=25,calcall) pm6 geom=connectivity -------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=25,44=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=3900000,71=2,140=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=1,13=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=10,26=1,42=25,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,135=20,140=1/1,2,3; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=25,44=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; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62828 0.70058 -0.99612 O -1.69742 1.16501 -0.19858 C -2.36141 -0.00014 0.35903 C -0.62819 -0.70028 -0.9963 H -0.36809 1.41683 -1.75211 H -2.21858 -0.00029 1.44726 H -3.40333 -0.00015 0.01199 H -0.36767 -1.41633 -1.75237 O -1.6973 -1.16505 -0.19893 C 1.09415 1.35483 0.10106 H 0.93473 2.42867 0.00823 C 1.09428 -1.35486 0.10103 H 0.935 -2.42873 0.00818 C 2.02344 0.70324 -0.70254 H 2.61806 1.24834 -1.42866 C 2.0235 -0.70316 -0.70254 H 2.61822 -1.2482 -1.42864 C 0.7032 0.77043 1.43447 H 1.422 1.14209 2.19446 H -0.28812 1.16035 1.74141 C 0.70305 -0.77054 1.43438 H 1.42147 -1.14244 2.19461 H -0.28847 -1.16031 1.74092 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 = 25 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 = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628278 0.700575 -0.996118 2 8 0 -1.697415 1.165005 -0.198576 3 6 0 -2.361412 -0.000137 0.359032 4 6 0 -0.628192 -0.700280 -0.996297 5 1 0 -0.368090 1.416825 -1.752111 6 1 0 -2.218578 -0.000291 1.447263 7 1 0 -3.403325 -0.000146 0.011985 8 1 0 -0.367673 -1.416325 -1.752367 9 8 0 -1.697299 -1.165054 -0.198928 10 6 0 1.094154 1.354826 0.101057 11 1 0 0.934725 2.428671 0.008228 12 6 0 1.094285 -1.354859 0.101025 13 1 0 0.935004 -2.428728 0.008178 14 6 0 2.023436 0.703237 -0.702543 15 1 0 2.618064 1.248336 -1.428664 16 6 0 2.023503 -0.703157 -0.702542 17 1 0 2.618224 -1.248196 -1.428635 18 6 0 0.703203 0.770425 1.434465 19 1 0 1.422002 1.142086 2.194457 20 1 0 -0.288121 1.160353 1.741405 21 6 0 0.703048 -0.770538 1.434383 22 1 0 1.421471 -1.142438 2.194605 23 1 0 -0.288468 -1.160306 1.740923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412382 0.000000 3 C 2.308935 1.452369 0.000000 4 C 1.400855 2.293226 2.308932 0.000000 5 H 1.073423 2.060094 3.230795 2.262972 0.000000 6 H 2.998396 2.082861 1.097565 2.998383 3.958348 7 H 3.034496 2.076546 1.098191 3.034499 3.785828 8 H 2.262983 3.293288 3.230881 1.073421 2.833150 9 O 2.293227 2.330059 1.452376 1.412375 3.293216 10 C 2.144437 2.814013 3.720674 2.897261 2.361405 11 H 2.537322 2.927077 4.109342 3.638972 2.412458 12 C 2.897543 3.772673 3.720710 2.144648 3.640726 13 H 3.639368 4.459517 4.109442 2.537732 4.425489 14 C 2.667917 3.783113 4.566023 3.014512 2.707434 15 H 3.320523 4.488142 5.435966 3.810804 3.008342 16 C 3.014729 4.193953 4.566033 2.667918 3.363872 17 H 3.811109 5.095226 5.436008 3.320594 4.015600 18 C 2.772265 2.930099 3.337991 3.137545 3.423415 19 H 3.818160 3.931653 4.357485 4.216458 4.342270 20 H 2.796629 2.397844 2.748859 3.327554 3.503830 21 C 3.137505 3.489284 3.337786 2.772245 4.010690 22 H 4.216501 4.558405 4.357107 3.818177 5.032785 23 H 3.327122 3.339739 2.748220 2.796321 4.341570 6 7 8 9 10 6 H 0.000000 7 H 1.861088 0.000000 8 H 3.958363 3.785985 0.000000 9 O 2.082870 2.076540 2.060149 0.000000 10 C 3.823978 4.698000 3.640247 3.772532 0.000000 11 H 4.232493 4.971704 4.424921 4.459296 1.089577 12 C 3.823908 4.698050 2.361390 2.814061 2.709685 13 H 4.232417 4.971833 2.412767 2.927249 3.788039 14 C 4.807421 5.518608 3.363343 4.193806 1.390650 15 H 5.763951 6.315956 4.014950 5.095003 2.161871 16 C 4.807383 5.518626 2.707114 3.783034 2.396822 17 H 5.763914 6.316017 3.008098 4.488076 3.382081 18 C 3.021750 4.413706 4.010555 3.489479 1.507430 19 H 3.888078 5.417717 5.032477 4.558643 2.129569 20 H 2.271625 3.747285 4.341894 3.340388 2.153891 21 C 3.021481 4.413504 3.423282 2.930019 2.539270 22 H 3.887541 5.417316 4.342193 3.931442 3.275119 23 H 2.270946 3.746669 3.503555 2.397467 3.305555 11 12 13 14 15 11 H 0.000000 12 C 3.788030 0.000000 13 H 4.857399 1.089580 0.000000 14 C 2.160465 2.396832 3.391020 0.000000 15 H 2.508282 3.382081 4.291620 1.085342 0.000000 16 C 3.391014 1.390641 2.160451 1.406394 2.165429 17 H 4.291631 2.161857 2.508250 2.165427 2.496532 18 C 2.199440 2.539260 3.510357 2.512834 3.477441 19 H 2.583087 3.274842 4.215174 2.991140 3.816917 20 H 2.471414 3.305780 4.169126 3.394869 4.301510 21 C 3.510346 1.507429 2.199422 2.912368 3.992515 22 H 4.215446 2.129613 2.582955 3.487455 4.502856 23 H 4.168835 2.153862 2.471474 3.845545 4.929074 16 17 18 19 20 16 C 0.000000 17 H 1.085344 0.000000 18 C 2.912290 3.992428 0.000000 19 H 3.487023 4.502354 1.110131 0.000000 20 H 3.845667 4.929209 1.108593 1.769212 0.000000 21 C 2.512885 3.477489 1.540963 2.180077 2.192035 22 H 2.991466 3.817233 2.180084 2.284524 2.903608 23 H 3.394807 4.301474 2.192042 2.903861 2.320659 21 22 23 21 C 0.000000 22 H 1.110126 0.000000 23 H 1.108598 1.769191 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000351 1.0977857 1.0231538 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3636434297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300313768E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16990 -1.08388 -1.06196 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19414 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993115 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.425838 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.791316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993090 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823247 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876214 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823240 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425819 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080766 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870180 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080840 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.870177 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201420 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857864 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.201335 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857871 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258260 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862202 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857454 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258246 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862207 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857451 Mulliken charges: 1 1 C 0.006885 2 O -0.425838 3 C 0.208684 4 C 0.006910 5 H 0.176753 6 H 0.123786 7 H 0.128151 8 H 0.176760 9 O -0.425819 10 C -0.080766 11 H 0.129820 12 C -0.080840 13 H 0.129823 14 C -0.201420 15 H 0.142136 16 C -0.201335 17 H 0.142129 18 C -0.258260 19 H 0.137798 20 H 0.142546 21 C -0.258246 22 H 0.137793 23 H 0.142549 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183639 2 O -0.425838 3 C 0.460621 4 C 0.183671 9 O -0.425819 10 C 0.049054 12 C 0.048982 14 C -0.059284 16 C -0.059206 18 C 0.022085 21 C 0.022095 APT charges: 1 1 C 0.006885 2 O -0.425838 3 C 0.208684 4 C 0.006910 5 H 0.176753 6 H 0.123786 7 H 0.128151 8 H 0.176760 9 O -0.425819 10 C -0.080766 11 H 0.129820 12 C -0.080840 13 H 0.129823 14 C -0.201420 15 H 0.142136 16 C -0.201335 17 H 0.142129 18 C -0.258260 19 H 0.137798 20 H 0.142546 21 C -0.258246 22 H 0.137793 23 H 0.142549 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183639 2 O -0.425838 3 C 0.460621 4 C 0.183671 9 O -0.425819 10 C 0.049054 12 C 0.048982 14 C -0.059284 16 C -0.059206 18 C 0.022085 21 C 0.022095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0682 Y= -0.0001 Z= 0.2347 Tot= 0.2444 N-N= 3.833636434297D+02 E-N=-6.904611679598D+02 KE=-3.754902806539D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.506 0.001 83.844 -10.176 0.000 46.266 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015105 -0.000037984 -0.000015050 2 8 0.000001674 0.000000940 0.000001846 3 6 -0.000001367 0.000000738 -0.000001516 4 6 -0.000029185 0.000028311 -0.000018890 5 1 0.000001895 0.000001842 0.000000555 6 1 0.000000915 -0.000000161 0.000000073 7 1 -0.000000684 0.000000172 0.000000793 8 1 -0.000006436 -0.000001896 0.000002370 9 8 0.000007070 -0.000000498 -0.000003080 10 6 0.000029581 0.000001176 0.000002610 11 1 0.000001202 0.000002648 0.000001258 12 6 0.000039073 0.000002712 0.000009767 13 1 -0.000005477 0.000002368 -0.000003819 14 6 -0.000008532 -0.000030025 0.000008192 15 1 -0.000002127 0.000000348 -0.000000423 16 6 -0.000007141 0.000030021 0.000014507 17 1 -0.000002566 -0.000000219 -0.000001719 18 6 -0.000002914 -0.000000124 0.000004130 19 1 -0.000000380 -0.000000688 0.000000226 20 1 -0.000000472 0.000000182 -0.000000637 21 6 -0.000001926 0.000000215 -0.000001487 22 1 0.000002536 0.000000895 -0.000002002 23 1 0.000000366 -0.000000971 0.000002294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039073 RMS 0.000011345 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 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595036 0.707755 -0.966680 2 8 0 -1.677653 1.164657 -0.179727 3 6 0 -2.340850 -0.000138 0.377895 4 6 0 -0.594955 -0.707465 -0.966862 5 1 0 -0.364512 1.410066 -1.747310 6 1 0 -2.198693 -0.000293 1.466289 7 1 0 -3.382800 -0.000146 0.030796 8 1 0 -0.364093 -1.409574 -1.747567 9 8 0 -1.677538 -1.164708 -0.180080 10 6 0 1.097060 1.351075 0.114028 11 1 0 0.953844 2.427785 0.026437 12 6 0 1.097196 -1.351110 0.113997 13 1 0 0.954113 -2.427839 0.026381 14 6 0 2.045137 0.697543 -0.685730 15 1 0 2.645488 1.250995 -1.400896 16 6 0 2.045204 -0.697464 -0.685729 17 1 0 2.645645 -1.250855 -1.400870 18 6 0 0.723229 0.770544 1.454764 19 1 0 1.443783 1.142903 2.211736 20 1 0 -0.267874 1.159848 1.764610 21 6 0 0.723074 -0.770659 1.454683 22 1 0 1.443252 -1.143256 2.211887 23 1 0 -0.268222 -1.159802 1.764128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414254 0.000000 3 C 2.314489 1.451730 0.000000 4 C 1.415221 2.301447 2.314484 0.000000 5 H 1.075065 2.059582 3.226621 2.268511 0.000000 6 H 2.998731 2.082777 1.097638 2.998715 3.959867 7 H 3.044291 2.075720 1.098243 3.044290 3.776297 8 H 2.268525 3.287891 3.226712 1.075060 2.819640 9 O 2.301449 2.329365 1.451738 1.414243 3.287812 10 C 2.108312 2.796440 3.703327 2.875557 2.367330 11 H 2.518693 2.926222 4.107718 3.635274 2.433104 12 C 2.875837 3.757012 3.703367 2.108532 3.636639 13 H 3.635655 4.458105 4.107807 2.519093 4.428800 14 C 2.655099 3.785948 4.566721 3.003859 2.727829 15 H 3.314309 4.493134 5.439945 3.811092 3.034041 16 C 3.004071 4.193232 4.566731 2.655103 3.372739 17 H 3.811389 5.100666 5.439985 3.314381 4.032563 18 C 2.757745 2.931062 3.337990 3.128321 3.441722 19 H 3.801113 3.932294 4.358092 4.205211 4.360659 20 H 2.787717 2.401655 2.750596 3.324872 3.522148 21 C 3.128278 3.490019 3.337785 2.757730 4.023824 22 H 4.205253 4.559203 4.357715 3.801137 5.046058 23 H 3.324439 3.341883 2.749955 2.787413 4.352435 6 7 8 9 10 6 H 0.000000 7 H 1.860847 0.000000 8 H 3.959887 3.776460 0.000000 9 O 2.082786 2.075715 2.059639 0.000000 10 C 3.810092 4.679944 3.636164 3.756868 0.000000 11 H 4.231693 4.970046 4.428248 4.457895 1.089719 12 C 3.810024 4.679999 2.367320 2.796493 2.702185 13 H 4.231608 4.970164 2.433398 2.926382 3.782632 14 C 4.809184 5.519301 3.372215 4.193086 1.401986 15 H 5.766503 6.321024 4.031921 5.100447 2.168556 16 C 4.809146 5.519319 2.727510 3.785869 2.394807 17 H 5.766465 6.321083 3.033795 4.493068 3.385716 18 C 3.021912 4.413743 4.023694 3.490215 1.508092 19 H 3.889758 5.418391 5.045754 4.559440 2.136336 20 H 2.272220 3.748928 4.352766 3.342533 2.150357 21 C 3.021642 4.413542 3.441591 2.930983 2.537514 22 H 3.889222 5.417992 4.360585 3.932085 3.277583 23 H 2.271539 3.748312 3.521872 2.401279 3.300202 11 12 13 14 15 11 H 0.000000 12 C 3.782627 0.000000 13 H 4.855624 1.089722 0.000000 14 C 2.166066 2.394814 3.386067 0.000000 15 H 2.506745 3.385714 4.293214 1.085446 0.000000 16 C 3.386065 1.401974 2.166051 1.395008 2.160625 17 H 4.293226 2.168540 2.506714 2.160623 2.501851 18 C 2.199943 2.537503 3.510447 2.516840 3.475731 19 H 2.581956 3.277306 4.214944 2.992537 3.808791 20 H 2.474168 3.300431 4.169675 3.401163 4.303070 21 C 3.510440 1.508088 2.199925 2.912874 3.992129 22 H 4.215217 2.136376 2.581830 3.485254 4.497779 23 H 4.169389 2.150326 2.474225 3.847489 4.931433 16 17 18 19 20 16 C 0.000000 17 H 1.085448 0.000000 18 C 2.912795 3.992040 0.000000 19 H 3.484819 4.497274 1.109439 0.000000 20 H 3.847609 4.931566 1.108984 1.769174 0.000000 21 C 2.516892 3.475781 1.541203 2.180429 2.192005 22 H 2.992868 3.809113 2.180436 2.286159 2.903841 23 H 3.401102 4.303037 2.192013 2.904095 2.319650 21 22 23 21 C 0.000000 22 H 1.109434 0.000000 23 H 1.108990 1.769154 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037373 1.1009292 1.0258313 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5209775053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.036844 -0.000002 0.036627 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669252757928E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011875141 0.007555593 0.008249827 2 8 0.000109239 -0.000430327 -0.000649989 3 6 0.000797561 0.000001026 -0.000467606 4 6 0.011858052 -0.007567587 0.008243777 5 1 -0.001241342 -0.000754435 -0.000857724 6 1 0.000013593 -0.000000209 -0.000027723 7 1 0.000076864 0.000000249 -0.000053711 8 1 -0.001249730 0.000753914 -0.000856157 9 8 0.000113669 0.000430866 -0.000655437 10 6 -0.015007309 -0.002741802 -0.005186656 11 1 0.000068467 -0.000068422 -0.000028558 12 6 -0.014994423 0.002746304 -0.005178605 13 1 0.000061067 0.000073729 -0.000034058 14 6 0.002438171 -0.005268900 -0.002761897 15 1 0.000574247 0.000175916 0.000662569 16 6 0.002439506 0.005269743 -0.002755700 17 1 0.000573643 -0.000175639 0.000661076 18 6 0.000557246 0.000124480 0.000751771 19 1 0.000128231 0.000048472 -0.000123593 20 1 0.000058964 -0.000039339 0.000221999 21 6 0.000558295 -0.000124014 0.000747002 22 1 0.000131134 -0.000048199 -0.000125581 23 1 0.000059714 0.000038579 0.000224972 ------------------------------------------------------------------- Cartesian Forces: Max 0.015007309 RMS 0.004073388 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015016 at pt 45 Maximum DWI gradient std dev = 0.024265413 at pt 32 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 = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581693 0.715954 -0.957177 2 8 0 -1.677620 1.164308 -0.180264 3 6 0 -2.339945 -0.000136 0.377355 4 6 0 -0.581633 -0.715675 -0.957368 5 1 0 -0.380702 1.402163 -1.761522 6 1 0 -2.198550 -0.000296 1.465925 7 1 0 -3.381863 -0.000143 0.030047 8 1 0 -0.380362 -1.401694 -1.761791 9 8 0 -1.677505 -1.164359 -0.180618 10 6 0 1.080219 1.347912 0.108049 11 1 0 0.955037 2.427439 0.026247 12 6 0 1.080364 -1.347941 0.108023 13 1 0 0.955220 -2.427460 0.026131 14 6 0 2.047806 0.691700 -0.688750 15 1 0 2.653752 1.253803 -1.392241 16 6 0 2.047875 -0.691619 -0.688745 17 1 0 2.653898 -1.253658 -1.392227 18 6 0 0.723898 0.770683 1.455644 19 1 0 1.445458 1.143595 2.210294 20 1 0 -0.267272 1.159236 1.767654 21 6 0 0.723748 -0.770797 1.455561 22 1 0 1.444965 -1.143939 2.210423 23 1 0 -0.267600 -1.159202 1.767207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416218 0.000000 3 C 2.320606 1.451049 0.000000 4 C 1.431629 2.310717 2.320591 0.000000 5 H 1.076221 2.058871 3.221782 2.274264 0.000000 6 H 2.999778 2.082692 1.097715 2.999756 3.960793 7 H 3.054236 2.074758 1.098279 3.054221 3.766053 8 H 2.274285 3.281535 3.221844 1.076211 2.803858 9 O 2.310720 2.328667 1.451060 1.416190 3.281462 10 C 2.072686 2.778940 3.686093 2.855741 2.373295 11 H 2.501568 2.927290 4.107713 3.634284 2.455913 12 C 2.856002 3.741788 3.686141 2.072933 3.632215 13 H 3.634563 4.458165 4.107721 2.501878 4.432426 14 C 2.643275 3.789553 4.568104 2.994463 2.748317 15 H 3.308575 4.498631 5.444341 3.812568 3.060439 16 C 2.994653 4.193129 4.568116 2.643303 3.381237 17 H 3.812832 5.106610 5.444374 3.308654 4.049514 18 C 2.743952 2.932307 3.338264 3.120304 3.459634 19 H 3.784851 3.933041 4.358562 4.195243 4.379160 20 H 2.778501 2.404889 2.751918 3.322628 3.539345 21 C 3.120242 3.491006 3.338063 2.743954 4.036235 22 H 4.195263 4.560035 4.358207 3.784892 5.058858 23 H 3.322218 3.343575 2.751315 2.778244 4.361801 6 7 8 9 10 6 H 0.000000 7 H 1.860638 0.000000 8 H 3.960793 3.766170 0.000000 9 O 2.082699 2.074756 2.058888 0.000000 10 C 3.796290 4.661922 3.631795 3.741641 0.000000 11 H 4.232219 4.970098 4.432001 4.458036 1.089835 12 C 3.796225 4.661986 2.373356 2.779004 2.695853 13 H 4.232068 4.970128 2.456143 2.927356 3.778329 14 C 4.811759 5.520563 3.380786 4.192981 1.414824 15 H 5.769464 6.326447 4.048961 5.106401 2.176174 16 C 4.811721 5.520585 2.748085 3.789477 2.393935 17 H 5.769420 6.326498 3.060266 4.498559 3.390496 18 C 3.022452 4.414043 4.036149 3.491200 1.508698 19 H 3.891191 5.418915 5.058614 4.560264 2.143498 20 H 2.272749 3.750215 4.362125 3.344191 2.146071 21 C 3.022186 4.413847 3.459544 2.932233 2.536097 22 H 3.890681 5.418540 4.379125 3.932850 3.280600 23 H 2.272092 3.749636 3.539116 2.404554 3.294699 11 12 13 14 15 11 H 0.000000 12 C 3.778345 0.000000 13 H 4.854899 1.089830 0.000000 14 C 2.172132 2.393935 3.381413 0.000000 15 H 2.505028 3.390488 4.295170 1.085371 0.000000 16 C 3.381425 1.414805 2.172115 1.383319 2.155611 17 H 4.295192 2.176155 2.505007 2.155608 2.507461 18 C 2.200328 2.536083 3.510717 2.521387 3.473930 19 H 2.580471 3.280333 4.214657 2.995245 3.801366 20 H 2.476868 3.294910 4.170345 3.407652 4.304214 21 C 3.510719 1.508684 2.200314 2.913777 3.991728 22 H 4.214901 2.143510 2.580389 3.483991 4.493275 23 H 4.170105 2.146048 2.476916 3.849502 4.933457 16 17 18 19 20 16 C 0.000000 17 H 1.085375 0.000000 18 C 2.913699 3.991645 0.000000 19 H 3.483582 4.492806 1.108697 0.000000 20 H 3.849606 4.933573 1.109388 1.769073 0.000000 21 C 2.521434 3.473979 1.541480 2.180684 2.191928 22 H 2.995541 3.801664 2.180689 2.287534 2.903862 23 H 3.407603 4.304196 2.191939 2.904095 2.318438 21 22 23 21 C 0.000000 22 H 1.108695 0.000000 23 H 1.109393 1.769054 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066483 1.1037052 1.0281226 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6411834617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000090 0.000000 -0.000109 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106274497906E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023902577 0.014269044 0.016980007 2 8 0.000169937 -0.000857406 -0.001314304 3 6 0.001708246 0.000001089 -0.001016717 4 6 0.023887476 -0.014278296 0.016971217 5 1 -0.002385114 -0.001392861 -0.001834076 6 1 0.000019996 -0.000000152 -0.000054745 7 1 0.000152416 0.000000267 -0.000120892 8 1 -0.002387996 0.001391985 -0.001834611 9 8 0.000165577 0.000857213 -0.001314258 10 6 -0.029894510 -0.005828558 -0.011154030 11 1 0.000150945 -0.000120876 -0.000049626 12 6 -0.029886600 0.005832886 -0.011152254 13 1 0.000147076 0.000121569 -0.000052193 14 6 0.004404632 -0.008978123 -0.005135898 15 1 0.001231335 0.000414959 0.001370906 16 6 0.004406321 0.008980736 -0.005134464 17 1 0.001230895 -0.000414581 0.001370199 18 6 0.001101884 0.000215865 0.001510916 19 1 0.000276900 0.000128375 -0.000271567 20 1 0.000105846 -0.000107539 0.000497294 21 6 0.001106722 -0.000214920 0.001512475 22 1 0.000278623 -0.000127683 -0.000272101 23 1 0.000106817 0.000107005 0.000498722 ------------------------------------------------------------------- Cartesian Forces: Max 0.029894510 RMS 0.008101183 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015052 at pt 13 Maximum DWI gradient std dev = 0.011062762 at pt 25 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51541 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568187 0.723878 -0.947453 2 8 0 -1.677542 1.163939 -0.180819 3 6 0 -2.338953 -0.000136 0.376767 4 6 0 -0.568134 -0.723604 -0.947647 5 1 0 -0.396187 1.393361 -1.774415 6 1 0 -2.198434 -0.000297 1.465547 7 1 0 -3.380823 -0.000141 0.029181 8 1 0 -0.395862 -1.392898 -1.774689 9 8 0 -1.677429 -1.163990 -0.181173 10 6 0 1.063297 1.344604 0.101646 11 1 0 0.955960 2.426835 0.025942 12 6 0 1.063447 -1.344631 0.101622 13 1 0 0.956123 -2.426850 0.025811 14 6 0 2.050237 0.686800 -0.691601 15 1 0 2.662332 1.256834 -1.382979 16 6 0 2.050308 -0.686718 -0.691595 17 1 0 2.662476 -1.256686 -1.382968 18 6 0 0.724513 0.770792 1.456467 19 1 0 1.447419 1.144542 2.208312 20 1 0 -0.266556 1.158478 1.771113 21 6 0 0.724366 -0.770905 1.456385 22 1 0 1.446936 -1.144882 2.208439 23 1 0 -0.266879 -1.158447 1.770673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418467 0.000000 3 C 2.326664 1.450323 0.000000 4 C 1.447482 2.319834 2.326645 0.000000 5 H 1.077803 2.057682 3.216171 2.279178 0.000000 6 H 3.000784 2.082617 1.097810 3.000759 3.960774 7 H 3.064137 2.073728 1.098321 3.064116 3.755377 8 H 2.279201 3.274223 3.216233 1.077790 2.786259 9 O 2.319838 2.327928 1.450333 1.418435 3.274148 10 C 2.036578 2.761272 3.668695 2.835502 2.377410 11 H 2.484066 2.927967 4.107276 3.632631 2.477429 12 C 2.835756 3.726354 3.668746 2.036835 3.625830 13 H 3.632884 4.457874 4.107266 2.484356 4.434362 14 C 2.631156 3.792743 4.569276 2.985074 2.767075 15 H 3.303026 4.504256 5.448810 3.814127 3.086487 16 C 2.985257 4.193171 4.569289 2.631190 3.388888 17 H 3.814380 5.112763 5.448842 3.303108 4.065882 18 C 2.729855 2.933452 3.338399 3.111900 3.475941 19 H 3.768087 3.933663 4.359066 4.184794 4.395784 20 H 2.769559 2.408516 2.753437 3.320367 3.555664 21 C 3.111834 3.491879 3.338201 2.729865 4.046944 22 H 4.184810 4.560874 4.358718 3.768137 5.069803 23 H 3.319962 3.345410 2.752844 2.769316 4.369908 6 7 8 9 10 6 H 0.000000 7 H 1.860427 0.000000 8 H 3.960774 3.755490 0.000000 9 O 2.082622 2.073727 2.057694 0.000000 10 C 3.782575 4.643683 3.625424 3.726206 0.000000 11 H 4.232450 4.969699 4.433966 4.457764 1.090172 12 C 3.782512 4.643752 2.377489 2.761341 2.689235 13 H 4.232284 4.969710 2.477644 2.928012 3.773739 14 C 4.814208 5.521578 3.388455 4.193025 1.426884 15 H 5.772480 6.331975 4.065350 5.112558 2.183742 16 C 4.814171 5.521601 2.766863 3.792669 2.393677 17 H 5.772435 6.332024 3.086330 4.504185 3.395315 18 C 3.022959 4.414212 4.046871 3.492073 1.509826 19 H 3.892892 5.419486 5.069575 4.561100 2.150724 20 H 2.273386 3.751718 4.370235 3.346019 2.142491 21 C 3.022694 4.414019 3.475864 2.933382 2.534872 22 H 3.892389 5.419119 4.395762 3.933480 3.283793 23 H 2.272734 3.751148 3.555447 2.408192 3.289420 11 12 13 14 15 11 H 0.000000 12 C 3.773756 0.000000 13 H 4.853685 1.090167 0.000000 14 C 2.177161 2.393673 3.377363 0.000000 15 H 2.503131 3.395304 4.297134 1.085174 0.000000 16 C 3.377376 1.426863 2.177148 1.373518 2.151739 17 H 4.297156 2.183721 2.503115 2.151735 2.513520 18 C 2.200557 2.534856 3.510745 2.525628 3.471863 19 H 2.578478 3.283529 4.214205 2.997068 3.792887 20 H 2.479697 3.289630 4.170803 3.413937 4.305386 21 C 3.510748 1.509809 2.200547 2.914908 3.991169 22 H 4.214441 2.150730 2.578410 3.482709 4.488174 23 H 4.170572 2.142467 2.479742 3.851851 4.935522 16 17 18 19 20 16 C 0.000000 17 H 1.085178 0.000000 18 C 2.914831 3.991085 0.000000 19 H 3.482305 4.487712 1.107950 0.000000 20 H 3.851952 4.935633 1.109739 1.768911 0.000000 21 C 2.525674 3.471914 1.541697 2.181087 2.191689 22 H 2.997360 3.793184 2.181092 2.289425 2.903925 23 H 3.413890 4.305372 2.191700 2.904153 2.316926 21 22 23 21 C 0.000000 22 H 1.107949 0.000000 23 H 1.109744 1.768893 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097362 1.1066085 1.0304338 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7769192080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000062 0.000000 -0.000072 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168248394153E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033031700 0.018535717 0.023819995 2 8 0.000394114 -0.001221533 -0.001840900 3 6 0.002567887 0.000001249 -0.001513102 4 6 0.033017519 -0.018546233 0.023811429 5 1 -0.003057983 -0.001982643 -0.002305421 6 1 0.000024576 -0.000000127 -0.000079318 7 1 0.000223328 0.000000355 -0.000187366 8 1 -0.003060394 0.001981551 -0.002306497 9 8 0.000387744 0.001221420 -0.001840441 10 6 -0.040957060 -0.008417152 -0.016333122 11 1 0.000136730 -0.000188154 -0.000090597 12 6 -0.040949396 0.008421386 -0.016332562 13 1 0.000133251 0.000189121 -0.000092857 14 6 0.005335562 -0.010198015 -0.006519067 15 1 0.001747760 0.000625145 0.001981291 16 6 0.005337797 0.010201141 -0.006518356 17 1 0.001747422 -0.000624624 0.001980676 18 6 0.001358440 0.000226905 0.001897497 19 1 0.000444164 0.000224783 -0.000488695 20 1 0.000163206 -0.000170400 0.000772307 21 6 0.001363840 -0.000225796 0.001900311 22 1 0.000445772 -0.000224015 -0.000488832 23 1 0.000164022 0.000169920 0.000773628 ------------------------------------------------------------------- Cartesian Forces: Max 0.040957060 RMS 0.011077599 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017979 at pt 19 Maximum DWI gradient std dev = 0.006540296 at pt 24 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554468 0.731303 -0.937436 2 8 0 -1.677378 1.163549 -0.181397 3 6 0 -2.337839 -0.000135 0.376117 4 6 0 -0.554420 -0.731033 -0.937633 5 1 0 -0.410538 1.383759 -1.785612 6 1 0 -2.198311 -0.000297 1.465137 7 1 0 -3.379667 -0.000140 0.028204 8 1 0 -0.410224 -1.383301 -1.785891 9 8 0 -1.677267 -1.163601 -0.181751 10 6 0 1.046330 1.341035 0.094690 11 1 0 0.956323 2.425897 0.025391 12 6 0 1.046482 -1.341060 0.094666 13 1 0 0.956470 -2.425907 0.025251 14 6 0 2.052298 0.682898 -0.694188 15 1 0 2.671132 1.260096 -1.373043 16 6 0 2.052370 -0.682814 -0.694182 17 1 0 2.671275 -1.259945 -1.373035 18 6 0 0.725033 0.770869 1.457195 19 1 0 1.449821 1.145775 2.205543 20 1 0 -0.265676 1.157614 1.775150 21 6 0 0.724888 -0.770982 1.457114 22 1 0 1.449345 -1.146111 2.205670 23 1 0 -0.265996 -1.157585 1.774716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421042 0.000000 3 C 2.332560 1.449549 0.000000 4 C 1.462336 2.328599 2.332538 0.000000 5 H 1.079730 2.055938 3.209785 2.283006 0.000000 6 H 3.001636 2.082543 1.097922 3.001610 3.959686 7 H 3.073958 2.072653 1.098385 3.073934 3.744440 8 H 2.283031 3.265965 3.209848 1.079716 2.767060 9 O 2.328604 2.327150 1.449559 1.421006 3.265886 10 C 1.999903 2.743412 3.651101 2.814526 2.379039 11 H 2.466003 2.927911 4.106110 3.629871 2.496816 12 C 2.814776 3.710619 3.651153 2.000165 3.617041 13 H 3.630106 4.456911 4.106086 2.466279 4.434127 14 C 2.618538 3.795322 4.570054 2.975474 2.783518 15 H 3.297555 4.509865 5.453213 3.815542 3.111623 16 C 2.975651 4.193212 4.570068 2.618577 3.395270 17 H 3.815787 5.118995 5.453245 3.297640 4.081294 18 C 2.715317 2.934410 3.338317 3.102888 3.490122 19 H 3.750637 3.934105 4.359619 4.173602 4.409863 20 H 2.761026 2.412678 2.755274 3.318065 3.570875 21 C 3.102818 3.492565 3.338121 2.715334 4.055535 22 H 4.173615 4.561691 4.359276 3.750696 5.078359 23 H 3.317663 3.347543 2.754688 2.760793 4.376672 6 7 8 9 10 6 H 0.000000 7 H 1.860209 0.000000 8 H 3.959689 3.744552 0.000000 9 O 2.082547 2.072652 2.055950 0.000000 10 C 3.768951 4.625215 3.616648 3.710472 0.000000 11 H 4.232139 4.968548 4.433754 4.456815 1.090793 12 C 3.768889 4.625287 2.379132 2.743485 2.682095 13 H 4.231962 4.968545 2.497021 2.927941 3.768653 14 C 4.816339 5.522195 3.394850 4.193067 1.437862 15 H 5.775408 6.337496 4.080778 5.118795 2.191067 16 C 4.816304 5.522220 2.783321 3.795252 2.393826 17 H 5.775362 6.337545 3.111479 4.509796 3.399965 18 C 3.023359 4.414185 4.055473 3.492758 1.511536 19 H 3.894939 5.420137 5.078143 4.561916 2.157923 20 H 2.274191 3.753552 4.377003 3.348147 2.139847 21 C 3.023096 4.413994 3.490056 2.934344 2.533799 22 H 3.894442 5.419775 4.409854 3.933928 3.287028 23 H 2.273543 3.752990 3.570668 2.412362 3.284477 11 12 13 14 15 11 H 0.000000 12 C 3.768672 0.000000 13 H 4.851803 1.090786 0.000000 14 C 2.181055 2.393817 3.373884 0.000000 15 H 2.501056 3.399951 4.299059 1.084876 0.000000 16 C 3.373898 1.437838 2.181044 1.365712 2.149097 17 H 4.299080 2.191045 2.501045 2.149094 2.520041 18 C 2.200608 2.533783 3.510470 2.529392 3.469422 19 H 2.575911 3.286766 4.213547 2.997612 3.782981 20 H 2.482635 3.284685 4.171020 3.419940 4.306560 21 C 3.510474 1.511515 2.200600 2.916143 3.990355 22 H 4.213778 2.157925 2.575855 3.481092 4.482162 23 H 4.170796 2.139821 2.482678 3.854524 4.937640 16 17 18 19 20 16 C 0.000000 17 H 1.084880 0.000000 18 C 2.916066 3.990272 0.000000 19 H 3.480691 4.481703 1.107203 0.000000 20 H 3.854622 4.937747 1.110032 1.768703 0.000000 21 C 2.529438 3.469475 1.541850 2.181658 2.191311 22 H 2.997903 3.783279 2.181663 2.291886 2.904100 23 H 3.419896 4.306551 2.191322 2.904325 2.315199 21 22 23 21 C 0.000000 22 H 1.107202 0.000000 23 H 1.110037 1.768685 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9132041 1.1097273 1.0328424 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9386996140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245579016703E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039072940 0.020267124 0.028629446 2 8 0.000822232 -0.001498627 -0.002225595 3 6 0.003345139 0.000001340 -0.001932799 4 6 0.039060883 -0.020279404 0.028622093 5 1 -0.003254851 -0.002449021 -0.002311161 6 1 0.000031753 -0.000000100 -0.000101196 7 1 0.000287908 0.000000419 -0.000244790 8 1 -0.003257303 0.002448007 -0.002312340 9 8 0.000814427 0.001498643 -0.002224954 10 6 -0.047972041 -0.010486866 -0.020490975 11 1 0.000009266 -0.000290648 -0.000164785 12 6 -0.047965867 0.010491851 -0.020491992 13 1 0.000006003 0.000291528 -0.000166901 14 6 0.005238545 -0.009501256 -0.006915870 15 1 0.002086433 0.000784185 0.002463356 16 6 0.005241448 0.009504767 -0.006915510 17 1 0.002086261 -0.000783581 0.002462794 18 6 0.001308583 0.000175794 0.001888399 19 1 0.000627776 0.000326185 -0.000765857 20 1 0.000233062 -0.000215298 0.001035488 21 6 0.001314277 -0.000174561 0.001892081 22 1 0.000629367 -0.000325360 -0.000765769 23 1 0.000233758 0.000214878 0.001036835 ------------------------------------------------------------------- Cartesian Forces: Max 0.047972041 RMS 0.012976326 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015287 at pt 45 Maximum DWI gradient std dev = 0.004543431 at pt 35 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03075 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540595 0.738187 -0.927149 2 8 0 -1.677102 1.163143 -0.181996 3 6 0 -2.336594 -0.000135 0.375406 4 6 0 -0.540551 -0.737921 -0.927349 5 1 0 -0.423416 1.373529 -1.794912 6 1 0 -2.198163 -0.000297 1.464691 7 1 0 -3.378387 -0.000138 0.027122 8 1 0 -0.423113 -1.373075 -1.795196 9 8 0 -1.676993 -1.163194 -0.182349 10 6 0 1.029357 1.337217 0.087225 11 1 0 0.955961 2.424592 0.024542 12 6 0 1.029511 -1.337239 0.087199 13 1 0 0.956096 -2.424599 0.024393 14 6 0 2.053970 0.679863 -0.696504 15 1 0 2.680041 1.263549 -1.362446 16 6 0 2.054042 -0.679778 -0.696498 17 1 0 2.680183 -1.263396 -1.362441 18 6 0 0.725441 0.770914 1.457788 19 1 0 1.452727 1.147274 2.201880 20 1 0 -0.264593 1.156703 1.779784 21 6 0 0.725297 -0.771027 1.457709 22 1 0 1.452258 -1.147607 2.202007 23 1 0 -0.264910 -1.156675 1.779356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423899 0.000000 3 C 2.338243 1.448738 0.000000 4 C 1.476108 2.336952 2.338219 0.000000 5 H 1.081852 2.053652 3.202730 2.285741 0.000000 6 H 3.002297 2.082468 1.098045 3.002269 3.957542 7 H 3.083638 2.071551 1.098470 3.083611 3.733446 8 H 2.285768 3.256885 3.202794 1.081837 2.746605 9 O 2.336958 2.326336 1.448748 1.423861 3.256804 10 C 1.962788 2.725380 3.633343 2.792878 2.377879 11 H 2.447317 2.926932 4.104062 3.625898 2.513529 12 C 2.793122 3.694608 3.633396 1.963054 3.605774 13 H 3.626117 4.455133 4.104027 2.447579 4.431557 14 C 2.605449 3.797259 4.570387 2.965626 2.797341 15 H 3.292109 4.515333 5.457440 3.816727 3.135373 16 C 2.965800 4.193150 4.570402 2.605492 3.400057 17 H 3.816965 5.125180 5.457471 3.292196 4.095453 18 C 2.700341 2.935122 3.337981 3.093250 3.501867 19 H 3.732493 3.934329 4.360218 4.161633 4.421024 20 H 2.752966 2.417396 2.757488 3.315769 3.584786 21 C 3.093179 3.493016 3.337788 2.700364 4.061798 22 H 4.161646 4.562447 4.359880 3.732559 5.084254 23 H 3.315370 3.350036 2.756907 2.752741 4.382060 6 7 8 9 10 6 H 0.000000 7 H 1.859982 0.000000 8 H 3.957548 3.733557 0.000000 9 O 2.082471 2.071550 2.053665 0.000000 10 C 3.755428 4.606554 3.605393 3.694462 0.000000 11 H 4.231149 4.966478 4.431204 4.455049 1.091651 12 C 3.755366 4.606627 2.377985 2.725456 2.674456 13 H 4.230963 4.966464 2.513727 2.926951 3.763053 14 C 4.818093 5.522367 3.399650 4.193006 1.447818 15 H 5.778139 6.342898 4.094950 5.124983 2.198120 16 C 4.818058 5.522394 2.797158 3.797192 2.394258 17 H 5.778093 6.342947 3.135243 4.515267 3.404401 18 C 3.023620 4.413925 4.061744 3.493209 1.513772 19 H 3.897354 5.420867 5.084049 4.562670 2.164968 20 H 2.275221 3.755772 4.382395 3.350636 2.138141 21 C 3.023358 4.413737 3.501813 2.935061 2.532857 22 H 3.896861 5.420511 4.421027 3.934159 3.290212 23 H 2.274576 3.755216 3.584589 2.417087 3.279929 11 12 13 14 15 11 H 0.000000 12 C 3.763073 0.000000 13 H 4.849191 1.091643 0.000000 14 C 2.183944 2.394245 3.370861 0.000000 15 H 2.498841 3.404383 4.300901 1.084497 0.000000 16 C 3.370875 1.447792 2.183934 1.359641 2.147530 17 H 4.300921 2.198097 2.498835 2.147527 2.526945 18 C 2.200451 2.532841 3.509861 2.532638 3.466536 19 H 2.572765 3.289953 4.212644 2.996764 3.771504 20 H 2.485593 3.280136 4.170995 3.425655 4.307655 21 C 3.509865 1.513750 2.200446 2.917376 3.989210 22 H 4.212870 2.164968 2.572720 3.478947 4.475092 23 H 4.170777 2.138112 2.485635 3.857455 4.939751 16 17 18 19 20 16 C 0.000000 17 H 1.084501 0.000000 18 C 2.917300 3.989126 0.000000 19 H 3.478548 4.474635 1.106465 0.000000 20 H 3.857551 4.939854 1.110261 1.768457 0.000000 21 C 2.532685 3.466590 1.541941 2.182389 2.190834 22 H 2.997055 3.771803 2.182395 2.294881 2.904426 23 H 3.425613 4.307650 2.190845 2.904649 2.313378 21 22 23 21 C 0.000000 22 H 1.106465 0.000000 23 H 1.110267 1.768440 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171156 1.1130839 1.0353694 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1300857334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000009 0.000000 0.000014 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332239662130E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.11D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042716570 0.020301419 0.031850358 2 8 0.001407834 -0.001696291 -0.002494012 3 6 0.004035396 0.000001391 -0.002272439 4 6 0.042707484 -0.020315552 0.031845027 5 1 -0.003109357 -0.002770708 -0.002034421 6 1 0.000042761 -0.000000069 -0.000120096 7 1 0.000345503 0.000000464 -0.000292422 8 1 -0.003111918 0.002769787 -0.002035584 9 8 0.001398904 0.001696427 -0.002493222 10 6 -0.052001880 -0.012072536 -0.023653159 11 1 -0.000194174 -0.000405038 -0.000260982 12 6 -0.051998410 0.012078580 -0.023656253 13 1 -0.000197216 0.000405825 -0.000262970 14 6 0.004503093 -0.007973377 -0.006682563 15 1 0.002280102 0.000896180 0.002837442 16 6 0.004506608 0.007977181 -0.006682435 17 1 0.002280095 -0.000895515 0.002836956 18 6 0.001063724 0.000097056 0.001580175 19 1 0.000815427 0.000418537 -0.001071299 20 1 0.000311097 -0.000237279 0.001273545 21 6 0.001069599 -0.000095719 0.001584458 22 1 0.000817059 -0.000417674 -0.001071080 23 1 0.000311698 0.000236912 0.001274977 ------------------------------------------------------------------- Cartesian Forces: Max 0.052001880 RMS 0.014095010 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010993 at pt 45 Maximum DWI gradient std dev = 0.003260162 at pt 35 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28842 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526636 0.744522 -0.916618 2 8 0 -1.676687 1.162720 -0.182614 3 6 0 -2.335211 -0.000134 0.374639 4 6 0 -0.526594 -0.744261 -0.916819 5 1 0 -0.434585 1.362863 -1.802276 6 1 0 -2.197974 -0.000298 1.464204 7 1 0 -3.376974 -0.000136 0.025936 8 1 0 -0.434291 -1.362412 -1.802565 9 8 0 -1.676580 -1.162771 -0.182967 10 6 0 1.012407 1.333177 0.079315 11 1 0 0.954769 2.422923 0.023352 12 6 0 1.012561 -1.333198 0.079288 13 1 0 0.954892 -2.422927 0.023196 14 6 0 2.055251 0.677541 -0.698551 15 1 0 2.688965 1.267156 -1.351187 16 6 0 2.055324 -0.677455 -0.698545 17 1 0 2.689108 -1.267001 -1.351183 18 6 0 0.725729 0.770931 1.458215 19 1 0 1.456176 1.149010 2.197253 20 1 0 -0.263268 1.155802 1.785005 21 6 0 0.725588 -0.771043 1.458137 22 1 0 1.455713 -1.149340 2.197381 23 1 0 -0.263584 -1.155776 1.784583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426979 0.000000 3 C 2.343673 1.447900 0.000000 4 C 1.488783 2.344855 2.343648 0.000000 5 H 1.084071 2.050897 3.195169 2.287460 0.000000 6 H 3.002739 2.082393 1.098174 3.002709 3.954446 7 H 3.093113 2.070435 1.098573 3.093085 3.722604 8 H 2.287488 3.247165 3.195233 1.084056 2.725276 9 O 2.344862 2.325491 1.447910 1.426940 3.247082 10 C 1.925370 2.707192 3.615451 2.770659 2.373826 11 H 2.427990 2.924909 4.101046 3.620692 2.527242 12 C 2.770898 3.678349 3.615504 1.925636 3.592111 13 H 3.620898 4.452463 4.101002 2.428239 4.426647 14 C 2.591945 3.798545 4.570245 2.955517 2.808409 15 H 3.286653 4.520552 5.461397 3.817630 3.157405 16 C 2.955688 4.192891 4.570262 2.591989 3.403053 17 H 3.817863 5.131204 5.461428 3.286741 4.108178 18 C 2.684948 2.935544 3.337369 3.083002 3.511056 19 H 3.713670 3.934308 4.360857 4.148891 4.429102 20 H 2.745410 2.422668 2.760121 3.313522 3.597333 21 C 3.082930 3.493197 3.337178 2.684975 4.065692 22 H 4.148904 4.563104 4.360524 3.713740 5.087401 23 H 3.313127 3.352931 2.759545 2.745194 4.386154 6 7 8 9 10 6 H 0.000000 7 H 1.859746 0.000000 8 H 3.954455 3.722713 0.000000 9 O 2.082395 2.070434 2.050911 0.000000 10 C 3.742008 4.587727 3.591742 3.678206 0.000000 11 H 4.229402 4.963388 4.426311 4.452389 1.092703 12 C 3.741945 4.587801 2.373943 2.707269 2.666375 13 H 4.229208 4.963365 2.527434 2.924918 3.756963 14 C 4.819429 5.522064 3.402657 4.192748 1.456865 15 H 5.780575 6.348080 4.107688 5.131011 2.204891 16 C 4.819396 5.522092 2.808240 3.798482 2.394866 17 H 5.780529 6.348130 3.157288 4.520490 3.408603 18 C 3.023718 4.413405 4.065647 3.493390 1.516467 19 H 3.900139 5.421669 5.087205 4.563326 2.171753 20 H 2.276525 3.758415 4.386492 3.353527 2.137332 21 C 3.023458 4.413220 3.511013 2.935487 2.532026 22 H 3.899651 5.421320 4.429117 3.934145 3.293268 23 H 2.275883 3.757864 3.597147 2.422367 3.275817 11 12 13 14 15 11 H 0.000000 12 C 3.756982 0.000000 13 H 4.845850 1.092694 0.000000 14 C 2.185992 2.394850 3.368176 0.000000 15 H 2.496516 3.408582 4.302633 1.084055 0.000000 16 C 3.368190 1.456838 2.185985 1.354996 2.146848 17 H 4.302652 2.204867 2.496515 2.146846 2.534157 18 C 2.200084 2.532009 3.508920 2.535348 3.463131 19 H 2.569068 3.293012 4.211477 2.994471 3.758345 20 H 2.488500 3.276024 4.170754 3.431080 4.308571 21 C 3.508924 1.516442 2.200081 2.918510 3.987657 22 H 4.211699 2.171752 2.569032 3.476113 4.466845 23 H 4.170540 2.137301 2.488541 3.860569 4.941781 16 17 18 19 20 16 C 0.000000 17 H 1.084058 0.000000 18 C 2.918434 3.987573 0.000000 19 H 3.475716 4.466389 1.105746 0.000000 20 H 3.860664 4.941880 1.110421 1.768186 0.000000 21 C 2.535396 3.463187 1.541974 2.183267 2.190299 22 H 2.994761 3.758646 2.183273 2.298350 2.904932 23 H 3.431042 4.308571 2.190309 2.905152 2.311579 21 22 23 21 C 0.000000 22 H 1.105746 0.000000 23 H 1.110426 1.768169 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215040 1.1166896 1.0380273 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3530246269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424065221965E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.49D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.54D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044559932 0.019369922 0.033855814 2 8 0.002099435 -0.001828216 -0.002671632 3 6 0.004638352 0.000001425 -0.002533967 4 6 0.044554380 -0.019385954 0.033853052 5 1 -0.002749819 -0.002958166 -0.001622855 6 1 0.000057398 -0.000000035 -0.000135968 7 1 0.000396718 0.000000490 -0.000331620 8 1 -0.002752435 0.002957318 -0.001623882 9 8 0.002089671 0.001828431 -0.002670717 10 6 -0.053954003 -0.013185526 -0.025869625 11 1 -0.000434546 -0.000512463 -0.000366270 12 6 -0.053954207 0.013192862 -0.025875248 13 1 -0.000437356 0.000513184 -0.000368134 14 6 0.003458098 -0.006324561 -0.006116299 15 1 0.002365365 0.000968594 0.003127105 16 6 0.003462009 0.006328600 -0.006116325 17 1 0.002365504 -0.000967889 0.003126713 18 6 0.000724525 0.000013777 0.001069138 19 1 0.000995703 0.000493065 -0.001378506 20 1 0.000393423 -0.000236372 0.001476074 21 6 0.000730486 -0.000012348 0.001073761 22 1 0.000997415 -0.000492187 -0.001378236 23 1 0.000393951 0.000236049 0.001477626 ------------------------------------------------------------------- Cartesian Forces: Max 0.053954207 RMS 0.014668106 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007967 at pt 45 Maximum DWI gradient std dev = 0.002426966 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54610 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512658 0.750327 -0.905871 2 8 0 -1.676113 1.162283 -0.183250 3 6 0 -2.333687 -0.000134 0.373820 4 6 0 -0.512618 -0.750072 -0.906073 5 1 0 -0.443921 1.351932 -1.807790 6 1 0 -2.197730 -0.000298 1.463677 7 1 0 -3.375416 -0.000134 0.024646 8 1 0 -0.443637 -1.351485 -1.808082 9 8 0 -1.676008 -1.162334 -0.183603 10 6 0 0.995499 1.328956 0.071037 11 1 0 0.952695 2.420918 0.021799 12 6 0 0.995653 -1.328974 0.071008 13 1 0 0.952808 -2.420918 0.021636 14 6 0 2.056150 0.675776 -0.700343 15 1 0 2.697838 1.270885 -1.339249 16 6 0 2.056225 -0.675688 -0.700337 17 1 0 2.697981 -1.270727 -1.339246 18 6 0 0.725899 0.770922 1.458451 19 1 0 1.460188 1.150943 2.191626 20 1 0 -0.261672 1.154964 1.790783 21 6 0 0.725759 -0.771034 1.458375 22 1 0 1.459732 -1.151270 2.191755 23 1 0 -0.261985 -1.154939 1.790367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430215 0.000000 3 C 2.348819 1.447047 0.000000 4 C 1.500399 2.352296 2.348793 0.000000 5 H 1.086329 2.047778 3.187275 2.288282 0.000000 6 H 3.002942 2.082317 1.098304 3.002911 3.950552 7 H 3.102327 2.069315 1.098691 3.102299 3.712084 8 H 2.288309 3.236990 3.187340 1.086313 2.703417 9 O 2.352303 2.324617 1.447056 1.430175 3.236906 10 C 1.887776 2.688857 3.597449 2.748002 2.366949 11 H 2.408050 2.921786 4.097038 3.614313 2.537846 12 C 2.748234 3.661877 3.597502 1.888040 3.576243 13 H 3.614507 4.448880 4.096985 2.408287 4.419509 14 C 2.578096 3.799192 4.569612 2.945154 2.816733 15 H 3.281171 4.525436 5.465011 3.818237 3.177538 16 C 2.945323 4.192358 4.569630 2.578142 3.404178 17 H 3.818465 5.136980 5.465043 3.281260 4.119396 18 C 2.669170 2.935644 3.336468 3.072184 3.517724 19 H 3.694199 3.934024 4.361524 4.135403 4.434113 20 H 2.738370 2.428477 2.763202 3.311369 3.608565 21 C 3.072112 3.493083 3.336279 2.669200 4.067305 22 H 4.135418 4.563627 4.361196 3.694274 5.087856 23 H 3.310978 3.356254 2.762631 2.738160 4.389105 6 7 8 9 10 6 H 0.000000 7 H 1.859504 0.000000 8 H 3.950564 3.712192 0.000000 9 O 2.082319 2.069314 2.047792 0.000000 10 C 3.728682 4.568756 3.575886 3.661737 0.000000 11 H 4.226875 4.959238 4.419188 4.448816 1.093909 12 C 3.728619 4.568830 2.367074 2.688935 2.657931 13 H 4.226674 4.959207 2.538034 2.921786 3.750443 14 C 4.820327 5.521266 3.403793 4.192216 1.465146 15 H 5.782636 6.352961 4.118919 5.136789 2.211388 16 C 4.820295 5.521295 2.816578 3.799133 2.395570 17 H 5.782591 6.353012 3.177435 4.525378 3.412579 18 C 3.023642 4.412608 4.067267 3.493276 1.519541 19 H 3.903284 5.422532 5.087668 4.563846 2.178193 20 H 2.278146 3.761502 4.389445 3.356847 2.137353 21 C 3.023384 4.412426 3.517691 2.935591 2.531289 22 H 3.902801 5.422188 4.434140 3.933868 3.296131 23 H 2.277506 3.760957 3.608388 2.428183 3.272170 11 12 13 14 15 11 H 0.000000 12 C 3.750461 0.000000 13 H 4.841836 1.093899 0.000000 14 C 2.187378 2.395550 3.365729 0.000000 15 H 2.494103 3.412554 4.304248 1.083568 0.000000 16 C 3.365743 1.465117 2.187373 1.351464 2.146864 17 H 4.304266 2.211364 2.494107 2.146862 2.541612 18 C 2.199521 2.531271 3.507673 2.537521 3.459137 19 H 2.564866 3.295877 4.210046 2.990726 3.743427 20 H 2.491311 3.272376 4.170346 3.436223 4.309203 21 C 3.507678 1.519516 2.199520 2.919462 3.985627 22 H 4.210264 2.178192 2.564839 3.472469 4.457324 23 H 4.170136 2.137320 2.491352 3.863794 4.943650 16 17 18 19 20 16 C 0.000000 17 H 1.083571 0.000000 18 C 2.919386 3.985543 0.000000 19 H 3.472073 4.456869 1.105053 0.000000 20 H 3.863886 4.943744 1.110508 1.767906 0.000000 21 C 2.537571 3.459196 1.541956 2.184271 2.189745 22 H 2.991016 3.743729 2.184277 2.302213 2.905637 23 H 3.436188 4.309209 2.189755 2.905853 2.309904 21 22 23 21 C 0.000000 22 H 1.105053 0.000000 23 H 1.110514 1.767890 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263740 1.1205472 1.0408211 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6080234810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518111158522E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044986737 0.017915771 0.034873878 2 8 0.002851725 -0.001904351 -0.002776764 3 6 0.005156353 0.000001439 -0.002723121 4 6 0.044985112 -0.017933701 0.034874067 5 1 -0.002274128 -0.003031728 -0.001173344 6 1 0.000075043 0.000000003 -0.000148950 7 1 0.000442303 0.000000500 -0.000363808 8 1 -0.002276696 0.003030911 -0.001174130 9 8 0.002841388 0.001904585 -0.002775733 10 6 -0.054377237 -0.013837397 -0.027193850 11 1 -0.000681933 -0.000600579 -0.000470879 12 6 -0.054381897 0.013846223 -0.027202368 13 1 -0.000684514 0.000601267 -0.000472625 14 6 0.002297465 -0.004861800 -0.005390705 15 1 0.002369641 0.001008369 0.003348643 16 6 0.002301490 0.004866037 -0.005390844 17 1 0.002369894 -0.001007642 0.003348359 18 6 0.000358510 -0.000062011 0.000434331 19 1 0.001160205 0.000545568 -0.001669213 20 1 0.000476789 -0.000215598 0.001637651 21 6 0.000364457 0.000063522 0.000439032 22 1 0.001162024 -0.000544698 -0.001668969 23 1 0.000477271 0.000215310 0.001639341 ------------------------------------------------------------------- Cartesian Forces: Max 0.054381897 RMS 0.014829143 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006228 at pt 45 Maximum DWI gradient std dev = 0.001906202 at pt 47 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80378 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498725 0.755636 -0.894940 2 8 0 -1.675359 1.161835 -0.183903 3 6 0 -2.332013 -0.000134 0.372952 4 6 0 -0.498684 -0.755387 -0.895141 5 1 0 -0.451398 1.340866 -1.811616 6 1 0 -2.197414 -0.000298 1.463106 7 1 0 -3.373698 -0.000132 0.023247 8 1 0 -0.451123 -1.340421 -1.811911 9 8 0 -1.675257 -1.161886 -0.184256 10 6 0 0.978645 1.324598 0.062470 11 1 0 0.949725 2.418623 0.019869 12 6 0 0.978797 -1.324613 0.062437 13 1 0 0.949829 -2.418621 0.019700 14 6 0 2.056683 0.674431 -0.701896 15 1 0 2.706615 1.274715 -1.326592 16 6 0 2.056759 -0.674342 -0.701890 17 1 0 2.706759 -1.274554 -1.326591 18 6 0 0.725956 0.770891 1.458478 19 1 0 1.464780 1.153031 2.184972 20 1 0 -0.259771 1.154234 1.797089 21 6 0 0.725818 -0.771003 1.458403 22 1 0 1.464330 -1.153355 2.185102 23 1 0 -0.260083 -1.154210 1.796679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433540 0.000000 3 C 2.353653 1.446186 0.000000 4 C 1.511023 2.359271 2.353627 0.000000 5 H 1.088591 2.044402 3.179203 2.288327 0.000000 6 H 3.002892 2.082242 1.098432 3.002861 3.946023 7 H 3.111225 2.068196 1.098818 3.111197 3.702004 8 H 2.288353 3.226522 3.179268 1.088575 2.681287 9 O 2.359277 2.323720 1.446194 1.433500 3.226437 10 C 1.850128 2.670380 3.579354 2.725042 2.357432 11 H 2.387553 2.917551 4.092048 3.606864 2.545397 12 C 2.725267 3.645223 3.579403 1.850385 3.558415 13 H 3.607046 4.444404 4.091987 2.387775 4.410317 14 C 2.563976 3.799213 4.568478 2.934557 2.822426 15 H 3.275664 4.529920 5.468223 3.818561 3.195727 16 C 2.934724 4.191487 4.568498 2.564022 3.403441 17 H 3.818786 5.142439 5.468256 3.275752 4.129120 18 C 2.653046 2.935399 3.335270 3.060848 3.522010 19 H 3.674117 3.933461 4.362207 4.121207 4.436186 20 H 2.731849 2.434805 2.766752 3.309355 3.618606 21 C 3.060777 3.492661 3.335083 2.653077 4.066799 22 H 4.121224 4.563982 4.361884 3.674194 5.085756 23 H 3.308969 3.360026 2.766187 2.731645 4.391105 6 7 8 9 10 6 H 0.000000 7 H 1.859257 0.000000 8 H 3.946036 3.702111 0.000000 9 O 2.082243 2.068195 2.044417 0.000000 10 C 3.715439 4.549653 3.558071 3.645088 0.000000 11 H 4.223576 4.954026 4.410012 4.444349 1.095236 12 C 3.715374 4.549725 2.357563 2.670457 2.649211 13 H 4.223369 4.953987 2.545580 2.917543 3.743574 14 C 4.820772 5.519956 3.403065 4.191347 1.472799 15 H 5.784253 6.357477 4.128654 5.142252 2.217625 16 C 4.820741 5.519987 2.822283 3.799157 2.396317 17 H 5.784208 6.357529 3.195637 4.529867 3.416351 18 C 3.023384 4.411523 4.066768 3.492854 1.522919 19 H 3.906779 5.423441 5.085574 4.564199 2.184211 20 H 2.280120 3.765052 4.391446 3.360616 2.138131 21 C 3.023127 4.411343 3.521986 2.935351 2.530631 22 H 3.906302 5.423104 4.436222 3.933311 3.298743 23 H 2.279482 3.764513 3.618438 2.434519 3.269009 11 12 13 14 15 11 H 0.000000 12 C 3.743591 0.000000 13 H 4.837244 1.095225 0.000000 14 C 2.188266 2.396293 3.363450 0.000000 15 H 2.491615 3.416323 4.305755 1.083050 0.000000 16 C 3.363465 1.472770 2.188263 1.348773 2.147414 17 H 4.305773 2.217602 2.491625 2.147413 2.549269 18 C 2.198792 2.530612 3.506165 2.539165 3.454485 19 H 2.560210 3.298493 4.208358 2.985535 3.726667 20 H 2.494007 3.269212 4.169836 3.441090 4.309449 21 C 3.506170 1.522893 2.198794 2.920167 3.983054 22 H 4.208572 2.184211 2.560191 3.467916 4.446436 23 H 4.169631 2.138096 2.494048 3.867068 4.945280 16 17 18 19 20 16 C 0.000000 17 H 1.083053 0.000000 18 C 2.920091 3.982968 0.000000 19 H 3.467522 4.445982 1.104393 0.000000 20 H 3.867157 4.945370 1.110526 1.767634 0.000000 21 C 2.539215 3.454545 1.541894 2.185377 2.189208 22 H 2.985824 3.726970 2.185384 2.306386 2.906552 23 H 3.441058 4.309461 2.189216 2.906765 2.308444 21 22 23 21 C 0.000000 22 H 1.104393 0.000000 23 H 1.110531 1.767618 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317118 1.1246560 1.0437518 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8947939315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612080122037E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.97D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.26D-09 Max=7.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044215504 0.016174887 0.035018960 2 8 0.003624297 -0.001930199 -0.002820572 3 6 0.005591441 0.000001437 -0.002846574 4 6 0.044218050 -0.016194655 0.035022369 5 1 -0.001753173 -0.003013216 -0.000744774 6 1 0.000095023 0.000000044 -0.000159218 7 1 0.000482574 0.000000495 -0.000389935 8 1 -0.001755576 0.003012369 -0.000745238 9 8 0.003613638 0.001930371 -0.002819437 10 6 -0.053557930 -0.014035006 -0.027666570 11 1 -0.000914950 -0.000661683 -0.000567388 12 6 -0.053567638 0.014045466 -0.027678244 13 1 -0.000917317 0.000662380 -0.000569025 14 6 0.001124957 -0.003668078 -0.004595395 15 1 0.002311720 0.001020995 0.003510904 16 6 0.001128769 0.003672496 -0.004595627 17 1 0.002312050 -0.001020268 0.003510734 18 6 0.000008670 -0.000124896 -0.000261461 19 1 0.001303126 0.000574569 -0.001930382 20 1 0.000558369 -0.000179074 0.001756109 21 6 0.000014499 0.000126483 -0.000256939 22 1 0.001305069 -0.000573730 -0.001930238 23 1 0.000558828 0.000178810 0.001757941 ------------------------------------------------------------------- Cartesian Forces: Max 0.053567638 RMS 0.014643791 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= -0.0010645609 Current lowest Hessian eigenvalue = 0.0006211773 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005344 at pt 67 Maximum DWI gradient std dev = 0.001580109 at pt 47 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06147 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484896 0.760483 -0.883850 2 8 0 -1.674404 1.161376 -0.184575 3 6 0 -2.330176 -0.000133 0.372035 4 6 0 -0.484854 -0.760240 -0.884049 5 1 0 -0.457065 1.329738 -1.813959 6 1 0 -2.197013 -0.000297 1.462489 7 1 0 -3.371800 -0.000130 0.021728 8 1 0 -0.456798 -1.329297 -1.814255 9 8 0 -1.674305 -1.161427 -0.184928 10 6 0 0.961850 1.320149 0.053688 11 1 0 0.945856 2.416095 0.017555 12 6 0 0.961998 -1.320161 0.053651 13 1 0 0.945952 -2.416090 0.017380 14 6 0 2.056859 0.673399 -0.703225 15 1 0 2.715277 1.278638 -1.313144 16 6 0 2.056936 -0.673309 -0.703219 17 1 0 2.715423 -1.278474 -1.313143 18 6 0 0.725910 0.770843 1.458281 19 1 0 1.469975 1.155233 2.177254 20 1 0 -0.257530 1.153650 1.803907 21 6 0 0.725774 -0.770953 1.458207 22 1 0 1.469533 -1.155554 2.177384 23 1 0 -0.257840 -1.153627 1.803504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436882 0.000000 3 C 2.358144 1.445322 0.000000 4 C 1.520723 2.365777 2.358119 0.000000 5 H 1.090839 2.040871 3.171068 2.287687 0.000000 6 H 3.002572 2.082169 1.098556 3.002540 3.941006 7 H 3.119746 2.067077 1.098951 3.119721 3.692422 8 H 2.287711 3.215878 3.171133 1.090823 2.659035 9 O 2.365782 2.322803 1.445329 1.436843 3.215792 10 C 1.812534 2.651757 3.561170 2.701911 2.345531 11 H 2.366565 2.912205 4.086098 3.598461 2.550059 12 C 2.702127 3.628415 3.561215 1.812781 3.538880 13 H 3.598632 4.439067 4.086030 2.366773 4.399260 14 C 2.549652 3.798610 4.566826 2.923751 2.825654 15 H 3.270151 4.533952 5.470986 3.818636 3.212037 16 C 2.923918 4.190222 4.566847 2.549696 3.400903 17 H 3.818858 5.147535 5.471019 3.270238 4.137422 18 C 2.636614 2.934791 3.333766 3.049044 3.524109 19 H 3.653452 3.932607 4.362894 4.106333 4.435507 20 H 2.725860 2.441650 2.770801 3.307530 3.627640 21 C 3.048975 3.491917 3.333581 2.636645 4.064367 22 H 4.106354 4.564138 4.362577 3.653529 5.081267 23 H 3.307151 3.364276 2.770240 2.725662 4.392361 6 7 8 9 10 6 H 0.000000 7 H 1.859010 0.000000 8 H 3.941020 3.692527 0.000000 9 O 2.082169 2.067076 2.040885 0.000000 10 C 3.702258 4.530418 3.538550 3.628288 0.000000 11 H 4.219527 4.947758 4.398968 4.439021 1.096658 12 C 3.702190 4.530486 2.345664 2.651832 2.640310 13 H 4.219315 4.947712 2.550237 2.912191 3.736449 14 C 4.820747 5.518109 3.400537 4.190084 1.479948 15 H 5.785362 6.361575 4.136967 5.147351 2.223614 16 C 4.820717 5.518142 2.825523 3.798558 2.397081 17 H 5.785317 6.361629 3.211959 4.533904 3.419954 18 C 3.022937 4.410137 4.064342 3.492110 1.526528 19 H 3.910619 5.424384 5.081092 4.564353 2.189731 20 H 2.282488 3.769091 4.392702 3.364862 2.139597 21 C 3.022682 4.409960 3.524093 2.934747 2.530043 22 H 3.910147 5.424054 4.435552 3.932464 3.301050 23 H 2.281853 3.768558 3.627482 2.441372 3.266354 11 12 13 14 15 11 H 0.000000 12 C 3.736465 0.000000 13 H 4.832185 1.096647 0.000000 14 C 2.188798 2.397053 3.361299 0.000000 15 H 2.489060 3.419923 4.307182 1.082511 0.000000 16 C 3.361314 1.479918 2.188797 1.346709 2.148376 17 H 4.307198 2.223592 2.489074 2.148375 2.557111 18 C 2.197936 2.530023 3.504448 2.540281 3.449092 19 H 2.555147 3.300804 4.206425 2.978885 3.707949 20 H 2.496589 3.266555 4.169303 3.445685 4.309201 21 C 3.504453 1.526502 2.197939 2.920570 3.979866 22 H 4.206635 2.189733 2.555134 3.462359 4.434067 23 H 4.169102 2.139562 2.496631 3.870342 4.946598 16 17 18 19 20 16 C 0.000000 17 H 1.082514 0.000000 18 C 2.920494 3.979780 0.000000 19 H 3.461967 4.433615 1.103772 0.000000 20 H 3.870428 4.946683 1.110474 1.767389 0.000000 21 C 2.540333 3.449154 1.541796 2.186563 2.188719 22 H 2.979174 3.708252 2.186570 2.310787 2.907689 23 H 3.445657 4.309219 2.188727 2.907898 2.307277 21 22 23 21 C 0.000000 22 H 1.103772 0.000000 23 H 1.110480 1.767373 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374958 1.1290177 1.0468204 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2128369956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.703963756434E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.52D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042351996 0.014260328 0.034327030 2 8 0.004378907 -0.001907621 -0.002808464 3 6 0.005942929 0.000001406 -0.002909820 4 6 0.042358796 -0.014281799 0.034333787 5 1 -0.001237460 -0.002921833 -0.000371514 6 1 0.000116725 0.000000084 -0.000166898 7 1 0.000517319 0.000000480 -0.000410376 8 1 -0.001239595 0.002920901 -0.000371607 9 8 0.004368160 0.001907647 -0.002807206 10 6 -0.051618128 -0.013775096 -0.027307831 11 1 -0.001118375 -0.000690663 -0.000649696 12 6 -0.051633240 0.013787272 -0.027322752 13 1 -0.001120552 0.000691402 -0.000651238 14 6 -0.000003340 -0.002730015 -0.003772802 15 1 0.002204097 0.001010115 0.003616850 16 6 -0.000000072 0.002734609 -0.003773135 17 1 0.002204454 -0.001009410 0.003616801 18 6 -0.000296040 -0.000172342 -0.000967316 19 1 0.001419981 0.000579638 -0.002151853 20 1 0.000635681 -0.000130995 0.001830591 21 6 -0.000290440 0.000174005 -0.000963223 22 1 0.001422053 -0.000578853 -0.002151886 23 1 0.000636143 0.000130741 0.001832560 ------------------------------------------------------------------- Cartesian Forces: Max 0.051633240 RMS 0.014137103 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387763 at pt 71 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31916 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471231 0.764893 -0.872627 2 8 0 -1.673224 1.160908 -0.185268 3 6 0 -2.328153 -0.000133 0.371064 4 6 0 -0.471186 -0.764657 -0.872823 5 1 0 -0.461013 1.318566 -1.815036 6 1 0 -2.196504 -0.000297 1.461820 7 1 0 -3.369690 -0.000129 0.020071 8 1 0 -0.460754 -1.318128 -1.815332 9 8 0 -1.673128 -1.160959 -0.185620 10 6 0 0.945117 1.315661 0.044760 11 1 0 0.941083 2.413398 0.014846 12 6 0 0.945259 -1.315668 0.044718 13 1 0 0.941170 -2.413390 0.014665 14 6 0 2.056677 0.672600 -0.704337 15 1 0 2.723830 1.282658 -1.298782 16 6 0 2.056755 -0.672509 -0.704331 17 1 0 2.723977 -1.282491 -1.298781 18 6 0 0.725770 0.770778 1.457843 19 1 0 1.475820 1.157511 2.168408 20 1 0 -0.254898 1.153248 1.811245 21 6 0 0.725636 -0.770888 1.457770 22 1 0 1.475386 -1.157828 2.168538 23 1 0 -0.255206 -1.153226 1.810851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440166 0.000000 3 C 2.362243 1.444456 0.000000 4 C 1.529550 2.371799 2.362220 0.000000 5 H 1.093066 2.037267 3.162943 2.286414 0.000000 6 H 3.001953 2.082094 1.098672 3.001921 3.935621 7 H 3.127816 2.065954 1.099089 3.127794 3.683337 8 H 2.286434 3.205123 3.163008 1.093051 2.636694 9 O 2.371801 2.321867 1.444463 1.440128 3.205037 10 C 1.775101 2.632977 3.542892 2.678730 2.331534 11 H 2.345167 2.905749 4.079206 3.589219 2.552058 12 C 2.678936 3.611478 3.542931 1.775333 3.517879 13 H 3.589379 4.432904 4.079130 2.345358 4.386504 14 C 2.535183 3.797372 4.564623 2.912762 2.826603 15 H 3.264675 4.537491 5.473250 3.818516 3.226614 16 C 2.912929 4.188506 4.564645 2.535225 3.396645 17 H 3.818736 5.152232 5.473285 3.264760 4.144416 18 C 2.619911 2.933801 3.331942 3.036819 3.524239 19 H 3.632224 3.931448 4.363576 4.090801 4.432278 20 H 2.720439 2.449035 2.775391 3.305959 3.635895 21 C 3.036753 3.490837 3.331759 2.619940 4.060199 22 H 4.090826 4.564065 4.363265 3.632300 5.074547 23 H 3.305587 3.369048 2.774837 2.720247 4.393082 6 7 8 9 10 6 H 0.000000 7 H 1.858765 0.000000 8 H 3.935636 3.683440 0.000000 9 O 2.082095 2.065953 2.037280 0.000000 10 C 3.689117 4.511039 3.517565 3.611360 0.000000 11 H 4.214748 4.940435 4.386227 4.432867 1.098152 12 C 3.689044 4.511101 2.331666 2.633047 2.631329 13 H 4.214531 4.940382 2.552230 2.905727 3.729174 14 C 4.820225 5.515685 3.396288 4.188370 1.486687 15 H 5.785895 6.365210 4.143970 5.152051 2.229353 16 C 4.820196 5.515719 2.826482 3.797324 2.397852 17 H 5.785851 6.365265 3.226548 4.537447 3.423425 18 C 3.022293 4.408433 4.060178 3.491030 1.530298 19 H 3.914811 5.425352 5.074376 4.564277 2.194662 20 H 2.285300 3.773661 4.393420 3.369630 2.141701 21 C 3.022040 4.408259 3.524229 2.933761 2.529517 22 H 3.914346 5.425029 4.432330 3.931311 3.302993 23 H 2.284667 3.773134 3.635746 2.448767 3.264239 11 12 13 14 15 11 H 0.000000 12 C 3.729188 0.000000 13 H 4.826787 1.098140 0.000000 14 C 2.189097 2.397821 3.359264 0.000000 15 H 2.486439 3.423391 4.308571 1.081956 0.000000 16 C 3.359279 1.486658 2.189098 1.345109 2.149660 17 H 4.308587 2.229334 2.486458 2.149660 2.565149 18 C 2.196997 2.529497 3.502583 2.540861 3.442854 19 H 2.549711 3.302752 4.204258 2.970723 3.687086 20 H 2.499079 3.264436 4.168835 3.450008 4.308345 21 C 3.502588 1.530273 2.197002 2.920623 3.975980 22 H 4.204464 2.194666 2.549703 3.455687 4.420055 23 H 4.168638 2.141665 2.499122 3.873579 4.947525 16 17 18 19 20 16 C 0.000000 17 H 1.081959 0.000000 18 C 2.920547 3.975893 0.000000 19 H 3.455299 4.419605 1.103195 0.000000 20 H 3.873661 4.947604 1.110354 1.767192 0.000000 21 C 2.540913 3.442917 1.541667 2.187808 2.188308 22 H 2.971010 3.687386 2.187815 2.315339 2.909057 23 H 3.449984 4.308370 2.188315 2.909261 2.306475 21 22 23 21 C 0.000000 22 H 1.103195 0.000000 23 H 1.110360 1.767176 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9437034 1.1336401 1.0500304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5618915664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791828389869E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.47D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039426564 0.012216699 0.032779746 2 8 0.005076376 -0.001835246 -0.002741050 3 6 0.006205007 0.000001337 -0.002915724 4 6 0.039437440 -0.012239602 0.032789783 5 1 -0.000762749 -0.002772294 -0.000072944 6 1 0.000139633 0.000000126 -0.000171938 7 1 0.000545712 0.000000451 -0.000424874 8 1 -0.000764543 0.002771224 -0.000072647 9 8 0.005065741 0.001835024 -0.002739649 10 6 -0.048579295 -0.013042911 -0.026116858 11 1 -0.001280739 -0.000683903 -0.000712380 12 6 -0.048599825 0.013056771 -0.026134877 13 1 -0.001282753 0.000684706 -0.000713841 14 6 -0.001053248 -0.002002652 -0.002939709 15 1 0.002054815 0.000977345 0.003664554 16 6 -0.001050864 0.002007414 -0.002940185 17 1 0.002055140 -0.000976685 0.003664629 18 6 -0.000533251 -0.000202648 -0.001640160 19 1 0.001506736 0.000560505 -0.002323846 20 1 0.000706335 -0.000075248 0.001860371 21 6 -0.000527994 0.000204388 -0.001636737 22 1 0.001508936 -0.000559797 -0.002324129 23 1 0.000706827 0.000074994 0.001862464 ------------------------------------------------------------------- Cartesian Forces: Max 0.048599825 RMS 0.013309741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005221 at pt 29 Maximum DWI gradient std dev = 0.001307990 at pt 71 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57686 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457800 0.768876 -0.861298 2 8 0 -1.671783 1.160433 -0.185985 3 6 0 -2.325906 -0.000132 0.370031 4 6 0 -0.457751 -0.768649 -0.861490 5 1 0 -0.463362 1.307304 -1.815071 6 1 0 -2.195858 -0.000296 1.461086 7 1 0 -3.367322 -0.000127 0.018244 8 1 0 -0.463110 -1.306872 -1.815365 9 8 0 -1.671689 -1.160484 -0.186337 10 6 0 0.928444 1.311192 0.035753 11 1 0 0.935375 2.410605 0.011724 12 6 0 0.928578 -1.311194 0.035704 13 1 0 0.935454 -2.410593 0.011537 14 6 0 2.056122 0.671975 -0.705229 15 1 0 2.732304 1.286795 -1.283311 16 6 0 2.056201 -0.671881 -0.705224 17 1 0 2.732453 -1.286626 -1.283309 18 6 0 0.725550 0.770702 1.457143 19 1 0 1.482399 1.159824 2.158318 20 1 0 -0.251799 1.153067 1.819153 21 6 0 0.725418 -0.770811 1.457072 22 1 0 1.481975 -1.160139 2.158446 23 1 0 -0.252105 -1.153046 1.818768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443301 0.000000 3 C 2.365875 1.443587 0.000000 4 C 1.537525 2.377297 2.365855 0.000000 5 H 1.095271 2.033660 3.154859 2.284498 0.000000 6 H 3.000989 2.082016 1.098778 3.000957 3.929958 7 H 3.135327 2.064816 1.099227 3.135310 3.674698 8 H 2.284514 3.194270 3.154922 1.095258 2.614176 9 O 2.377295 2.320918 1.443594 1.443265 3.194184 10 C 1.737953 2.614015 3.524502 2.655621 2.315748 11 H 2.323441 2.898153 4.071362 3.579239 2.551650 12 C 2.655814 3.594435 3.524532 1.738165 3.495626 13 H 3.579389 4.425938 4.071279 2.323612 4.372178 14 C 2.520625 3.795455 4.561807 2.901615 2.825454 15 H 3.259310 4.540493 5.474963 3.818276 3.239672 16 C 2.901783 4.186269 4.561829 2.520662 3.390742 17 H 3.818494 5.156501 5.474997 3.259391 4.150238 18 C 2.602977 2.932399 3.329772 3.024212 3.522618 19 H 3.610442 3.929965 4.364248 4.074608 4.426687 20 H 2.715668 2.457028 2.780601 3.304732 3.643642 21 C 3.024149 3.489400 3.329592 2.603002 4.054464 22 H 4.074639 4.563727 4.363943 3.610514 5.065713 23 H 3.304368 3.374419 2.780054 2.715480 4.393488 6 7 8 9 10 6 H 0.000000 7 H 1.858527 0.000000 8 H 3.929973 3.674800 0.000000 9 O 2.082016 2.064814 2.033673 0.000000 10 C 3.675982 4.491489 3.495328 3.594329 0.000000 11 H 4.209241 4.932025 4.371915 4.425911 1.099697 12 C 3.675903 4.491543 2.315873 2.614078 2.622386 13 H 4.209018 4.931965 2.551813 2.898124 3.721870 14 C 4.819149 5.512611 3.390393 4.186135 1.493087 15 H 5.785767 6.368332 4.149802 5.156325 2.234823 16 C 4.819121 5.512646 2.825341 3.795410 2.398637 17 H 5.785723 6.368389 3.239616 4.540454 3.426810 18 C 3.021436 4.406383 4.054446 3.489593 1.534160 19 H 3.919386 5.426343 5.065545 4.563936 2.198878 20 H 2.288629 3.778838 4.393822 3.374996 2.144410 21 C 3.021185 4.406211 3.522612 2.932364 2.529052 22 H 3.918928 5.426027 4.426743 3.929835 3.304497 23 H 2.288000 3.778318 3.643502 2.456770 3.262715 11 12 13 14 15 11 H 0.000000 12 C 3.721882 0.000000 13 H 4.821197 1.099686 0.000000 14 C 2.189276 2.398603 3.357361 0.000000 15 H 2.483751 3.426773 4.309986 1.081390 0.000000 16 C 3.357377 1.493060 2.189278 1.343856 2.151212 17 H 4.310001 2.234807 2.483774 2.151212 2.573420 18 C 2.196029 2.529031 3.500639 2.540870 3.435622 19 H 2.543925 3.304261 4.201868 2.960922 3.663768 20 H 2.501516 3.262907 4.168539 3.454049 4.306743 21 C 3.500645 1.534136 2.196035 2.920265 3.971276 22 H 4.202070 2.198886 2.543922 3.447741 4.404145 23 H 4.168347 2.144374 2.501560 3.876747 4.947970 16 17 18 19 20 16 C 0.000000 17 H 1.081392 0.000000 18 C 2.920189 3.971187 0.000000 19 H 3.447356 4.403697 1.102671 0.000000 20 H 3.876825 4.948042 1.110164 1.767065 0.000000 21 C 2.540923 3.435686 1.541513 2.189091 2.188004 22 H 2.961205 3.664064 2.189098 2.319963 2.910672 23 H 3.454030 4.306774 2.188010 2.910870 2.306113 21 22 23 21 C 0.000000 22 H 1.102670 0.000000 23 H 1.110170 1.767049 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503163 1.1385420 1.0533909 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9423057505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873689852357E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035422111 0.010053729 0.030320390 2 8 0.005672499 -0.001708110 -0.002614493 3 6 0.006363991 0.000001224 -0.002863166 4 6 0.035436445 -0.010077575 0.030333325 5 1 -0.000354500 -0.002573888 0.000140501 6 1 0.000163319 0.000000169 -0.000174074 7 1 0.000566130 0.000000410 -0.000432424 8 1 -0.000355905 0.002572631 0.000141174 9 8 0.005662171 0.001707528 -0.002612930 10 6 -0.044402607 -0.011814649 -0.024076972 11 1 -0.001392365 -0.000638517 -0.000750149 12 6 -0.044428067 0.011829958 -0.024097606 13 1 -0.001394236 0.000639399 -0.000751534 14 6 -0.001997479 -0.001437296 -0.002098464 15 1 0.001868630 0.000921914 0.003647325 16 6 -0.001996319 0.001442230 -0.002099128 17 1 0.001868864 -0.000921328 0.003647515 18 6 -0.000681798 -0.000213543 -0.002240457 19 1 0.001558812 0.000516379 -0.002435047 20 1 0.000767813 -0.000015446 0.001843794 21 6 -0.000676997 0.000215369 -0.002237917 22 1 0.001561128 -0.000515768 -0.002435646 23 1 0.000768359 0.000015180 0.001845984 ------------------------------------------------------------------- Cartesian Forces: Max 0.044428067 RMS 0.012148111 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005558 at pt 19 Maximum DWI gradient std dev = 0.001351301 at pt 36 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83455 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444702 0.772418 -0.849897 2 8 0 -1.670028 1.159954 -0.186734 3 6 0 -2.323375 -0.000132 0.368919 4 6 0 -0.444646 -0.772200 -0.850083 5 1 0 -0.464232 1.295844 -1.814291 6 1 0 -2.195028 -0.000295 1.460270 7 1 0 -3.364623 -0.000125 0.016203 8 1 0 -0.463985 -1.295418 -1.814581 9 8 0 -1.669937 -1.160005 -0.187085 10 6 0 0.911834 1.306822 0.026736 11 1 0 0.928654 2.407807 0.008152 12 6 0 0.911957 -1.306818 0.026678 13 1 0 0.928725 -2.407791 0.007958 14 6 0 2.055155 0.671481 -0.705881 15 1 0 2.740766 1.291080 -1.266418 16 6 0 2.055234 -0.671386 -0.705876 17 1 0 2.740915 -1.290908 -1.266415 18 6 0 0.725269 0.770616 1.456148 19 1 0 1.489867 1.162125 2.146786 20 1 0 -0.248109 1.153155 1.827737 21 6 0 0.725138 -0.770725 1.456077 22 1 0 1.489454 -1.162438 2.146910 23 1 0 -0.248412 -1.153135 1.827362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446164 0.000000 3 C 2.368914 1.442710 0.000000 4 C 1.544618 2.382186 2.368898 0.000000 5 H 1.097457 2.030111 3.146803 2.281860 0.000000 6 H 2.999599 2.081928 1.098873 2.999568 3.924077 7 H 3.142115 2.063643 1.099367 3.142104 3.666403 8 H 2.281870 3.183280 3.146866 1.097445 2.591262 9 O 2.382179 2.319959 1.442715 1.446132 3.183193 10 C 1.701254 2.594832 3.505966 2.632714 2.298490 11 H 2.301489 2.889336 4.062513 3.568608 2.549096 12 C 2.632894 3.577311 3.505985 1.701441 3.472306 13 H 3.568745 4.418169 4.062421 2.301639 4.356355 14 C 2.506036 3.792770 4.558265 2.890331 2.822359 15 H 3.254183 4.542908 5.476045 3.818024 3.251491 16 C 2.890500 4.183406 4.558287 2.506065 3.383236 17 H 3.818240 5.160315 5.476080 3.254257 4.155047 18 C 2.585861 2.930544 3.327213 3.011260 3.519452 19 H 3.588110 3.928136 4.364913 4.057731 4.418881 20 H 2.711703 2.465764 2.786566 3.303989 3.651224 21 C 3.011201 3.487573 3.327034 2.585880 4.047297 22 H 4.057767 4.563082 4.364616 3.588174 5.054814 23 H 3.303634 3.380526 2.786027 2.711519 4.393827 6 7 8 9 10 6 H 0.000000 7 H 1.858302 0.000000 8 H 3.924092 3.666504 0.000000 9 O 2.081929 2.063640 2.030123 0.000000 10 C 3.662809 4.471724 3.472028 3.577219 0.000000 11 H 4.202974 4.922442 4.356107 4.418153 1.101270 12 C 3.662723 4.471767 2.298604 2.594884 2.613640 13 H 4.202746 4.922373 2.549247 2.889300 3.714698 14 C 4.817421 5.508762 3.382894 4.183276 1.499189 15 H 5.784854 6.370879 4.154622 5.160143 2.239974 16 C 4.817393 5.508797 2.822253 3.792729 2.399456 17 H 5.784809 6.370936 3.251444 4.542874 3.430157 18 C 3.020340 4.403941 4.047281 3.487768 1.538032 19 H 3.924407 5.427364 5.054649 4.563289 2.202196 20 H 2.292591 3.784756 4.394154 3.381096 2.147717 21 C 3.020090 4.403772 3.519449 2.930513 2.528650 22 H 3.923959 5.427057 4.418938 3.928013 3.305454 23 H 2.291966 3.784244 3.651091 2.465518 3.261873 11 12 13 14 15 11 H 0.000000 12 C 3.714708 0.000000 13 H 4.815597 1.101260 0.000000 14 C 2.189446 2.399419 3.355641 0.000000 15 H 2.480999 3.430118 4.311516 1.080817 0.000000 16 C 3.355658 1.499164 2.189449 1.342867 2.153005 17 H 4.311531 2.239962 2.481026 2.153006 2.581988 18 C 2.195097 2.528630 3.498702 2.540235 3.427167 19 H 2.537801 3.305225 4.199257 2.949235 3.637490 20 H 2.503959 3.262059 4.168557 3.457782 4.304206 21 C 3.498710 1.538011 2.195103 2.919412 3.965573 22 H 4.199455 2.202210 2.537801 3.438268 4.385924 23 H 4.168371 2.147682 2.504005 3.879816 4.947812 16 17 18 19 20 16 C 0.000000 17 H 1.080819 0.000000 18 C 2.919336 3.965483 0.000000 19 H 3.437889 4.385480 1.102212 0.000000 20 H 3.879888 4.947876 1.109900 1.767040 0.000000 21 C 2.540288 3.427231 1.541342 2.190388 2.187843 22 H 2.949512 3.637780 2.190395 2.324563 2.912553 23 H 3.457769 4.304244 2.187847 2.912744 2.306291 21 22 23 21 C 0.000000 22 H 1.102210 0.000000 23 H 1.109905 1.767025 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573241 1.1437603 1.0569197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3554224270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947447807395E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030302794 0.007771139 0.026866734 2 8 0.006111439 -0.001516532 -0.002419851 3 6 0.006393987 0.000001051 -0.002745279 4 6 0.030319328 -0.007795128 0.026881715 5 1 -0.000031441 -0.002329616 0.000263551 6 1 0.000187360 0.000000208 -0.000172660 7 1 0.000575752 0.000000359 -0.000430953 8 1 -0.000032457 0.002328152 0.000264544 9 8 0.006101575 0.001515479 -0.002418096 10 6 -0.039020800 -0.010064234 -0.021166862 11 1 -0.001443516 -0.000552298 -0.000757285 12 6 -0.039049942 0.010080467 -0.021189102 13 1 -0.001445253 0.000553245 -0.000758592 14 6 -0.002805277 -0.000991229 -0.001242133 15 1 0.001647562 0.000840213 0.003552513 16 6 -0.002805658 0.000996328 -0.001243063 17 1 0.001647635 -0.000839732 0.003552802 18 6 -0.000716981 -0.000201164 -0.002727306 19 1 0.001569776 0.000445455 -0.002470320 20 1 0.000817021 0.000044780 0.001777259 21 6 -0.000712733 0.000203082 -0.002725825 22 1 0.001572180 -0.000444955 -0.002471292 23 1 0.000817648 -0.000045071 0.001779502 ------------------------------------------------------------------- Cartesian Forces: Max 0.039049942 RMS 0.010633167 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563289 at pt 36 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09224 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432094 0.775461 -0.838485 2 8 0 -1.667874 1.159477 -0.187521 3 6 0 -2.320457 -0.000131 0.367699 4 6 0 -0.432030 -0.775254 -0.838664 5 1 0 -0.463736 1.283993 -1.812944 6 1 0 -2.193930 -0.000294 1.459343 7 1 0 -3.361475 -0.000123 0.013870 8 1 0 -0.463494 -1.283576 -1.813228 9 8 0 -1.667786 -1.159529 -0.187872 10 6 0 0.895294 1.302671 0.017795 11 1 0 0.920755 2.405133 0.004062 12 6 0 0.895403 -1.302659 0.017727 13 1 0 0.920816 -2.405111 0.003861 14 6 0 2.053694 0.671092 -0.706233 15 1 0 2.749328 1.295554 -1.247591 16 6 0 2.053773 -0.670994 -0.706229 17 1 0 2.749477 -1.295380 -1.247587 18 6 0 0.724958 0.770529 1.454799 19 1 0 1.498500 1.164339 2.133471 20 1 0 -0.243613 1.153587 1.837206 21 6 0 0.724829 -0.770637 1.454729 22 1 0 1.498101 -1.164649 2.133589 23 1 0 -0.243913 -1.153570 1.836843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448576 0.000000 3 C 2.371146 1.441814 0.000000 4 C 1.550715 2.386311 2.371135 0.000000 5 H 1.099626 2.026684 3.138724 2.278317 0.000000 6 H 2.997645 2.081818 1.098953 2.997614 3.918013 7 H 3.147906 2.062405 1.099505 3.147902 3.658291 8 H 2.278320 3.172059 3.138786 1.099616 2.567569 9 O 2.386298 2.319006 1.441819 1.448548 3.171970 10 C 1.665270 2.575362 3.487231 2.610188 2.280114 11 H 2.279455 2.879124 4.052527 3.557397 2.544657 12 C 2.610350 3.560144 3.487236 1.665425 3.448099 13 H 3.557520 4.409561 4.052426 2.279578 4.339039 14 C 2.491491 3.789149 4.553797 2.878937 2.817430 15 H 3.249510 4.544660 5.476375 3.817919 3.262444 16 C 2.879107 4.179753 4.553818 2.491511 3.374114 17 H 3.818133 5.163627 5.476408 3.249575 4.159031 18 C 2.568646 2.928163 3.324193 2.998006 3.514937 19 H 3.565241 3.925934 4.365591 4.040119 4.408955 20 H 2.708842 2.475494 2.793528 3.303969 3.659105 21 C 2.997952 3.485305 3.324016 2.568656 4.038797 22 H 4.040161 4.562073 4.365302 3.565294 5.041803 23 H 3.303627 3.387610 2.792999 2.708662 4.394426 6 7 8 9 10 6 H 0.000000 7 H 1.858105 0.000000 8 H 3.918028 3.658391 0.000000 9 O 2.081819 2.062402 2.026694 0.000000 10 C 3.649532 4.451670 3.447843 3.560071 0.000000 11 H 4.195853 4.911501 4.338808 4.409557 1.102841 12 C 3.649436 4.451698 2.280211 2.575402 2.605330 13 H 4.195618 4.911423 2.544793 2.879079 3.707896 14 C 4.814851 5.503920 3.373782 4.179628 1.504992 15 H 5.782951 6.372753 4.158616 5.163462 2.244704 16 C 4.814823 5.503954 2.817328 3.789111 2.400341 17 H 5.782905 6.372809 3.262404 4.544631 3.433519 18 C 3.018956 4.401035 4.038783 3.485501 1.541808 19 H 3.929995 5.428447 5.041641 4.562277 2.204332 20 H 2.297381 3.791657 4.394744 3.388173 2.151648 21 C 3.018709 4.400868 3.514934 2.928137 2.528328 22 H 3.929558 5.428149 4.409010 3.925819 3.305696 23 H 2.296762 3.791155 3.658981 2.475262 3.261878 11 12 13 14 15 11 H 0.000000 12 C 3.707904 0.000000 13 H 4.810244 1.102832 0.000000 14 C 2.189741 2.400303 3.354203 0.000000 15 H 2.478201 3.433480 4.313295 1.080244 0.000000 16 C 3.354221 1.504970 2.189744 1.342086 2.155037 17 H 4.313310 2.244697 2.478231 2.155038 2.590933 18 C 2.194289 2.528307 3.496894 2.538797 3.417110 19 H 2.531352 3.305478 4.196419 2.935210 3.607405 20 H 2.506499 3.262056 4.169099 3.461142 4.300445 21 C 3.496903 1.541790 2.194296 2.917914 3.958570 22 H 4.196613 2.204351 2.531352 3.426838 4.364693 23 H 4.168921 2.151616 2.506546 3.882735 4.946861 16 17 18 19 20 16 C 0.000000 17 H 1.080246 0.000000 18 C 2.917838 3.958478 0.000000 19 H 3.426466 4.364254 1.101840 0.000000 20 H 3.882800 4.946916 1.109549 1.767158 0.000000 21 C 2.538849 3.417172 1.541165 2.191664 2.187877 22 H 2.935478 3.607684 2.191671 2.328988 2.914727 23 H 3.461135 4.300489 2.187881 2.914909 2.307157 21 22 23 21 C 0.000000 22 H 1.101838 0.000000 23 H 1.109554 1.767143 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647237 1.1493621 1.0606486 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8040220763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101088622799 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024058430 0.005386851 0.022328314 2 8 0.006313944 -0.001244190 -0.002141178 3 6 0.006248799 0.000000817 -0.002546217 4 6 0.024075004 -0.005409732 0.022343842 5 1 0.000191395 -0.002034943 0.000294446 6 1 0.000211099 0.000000242 -0.000166402 7 1 0.000569752 0.000000300 -0.000416592 8 1 0.000190725 0.002033280 0.000295653 9 8 0.006304676 0.001242553 -0.002139206 10 6 -0.032378340 -0.007779340 -0.017384450 11 1 -0.001422374 -0.000424449 -0.000726886 12 6 -0.032408873 0.007795527 -0.017406615 13 1 -0.001423959 0.000425420 -0.000728089 14 6 -0.003431582 -0.000629701 -0.000356982 15 1 0.001390829 0.000724756 0.003358689 16 6 -0.003433770 0.000634947 -0.000358263 17 1 0.001390674 -0.000724410 0.003359039 18 6 -0.000605400 -0.000159131 -0.003051372 19 1 0.001529252 0.000344625 -0.002407483 20 1 0.000849528 0.000101062 0.001653718 21 6 -0.000601759 0.000161140 -0.003051054 22 1 0.001531697 -0.000344238 -0.002408855 23 1 0.000850254 -0.000101388 0.001655946 ------------------------------------------------------------------- Cartesian Forces: Max 0.032408873 RMS 0.008753149 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006465 at pt 19 Maximum DWI gradient std dev = 0.002057489 at pt 36 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 = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34989 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420270 0.777877 -0.827204 2 8 0 -1.665174 1.159024 -0.188359 3 6 0 -2.316973 -0.000131 0.366324 4 6 0 -0.420197 -0.777683 -0.827374 5 1 0 -0.461978 1.271455 -1.811357 6 1 0 -2.192401 -0.000292 1.458254 7 1 0 -3.357669 -0.000121 0.011126 8 1 0 -0.461740 -1.271050 -1.811633 9 8 0 -1.665090 -1.159077 -0.188709 10 6 0 0.878852 1.298957 0.009060 11 1 0 0.911350 2.402799 -0.000671 12 6 0 0.878943 -1.298936 0.008980 13 1 0 0.911401 -2.402771 -0.000880 14 6 0 2.051575 0.670795 -0.706142 15 1 0 2.758190 1.300251 -1.225952 16 6 0 2.051651 -0.670694 -0.706138 17 1 0 2.758337 -1.300075 -1.225945 18 6 0 0.724690 0.770453 1.452990 19 1 0 1.508817 1.166311 2.117793 20 1 0 -0.237908 1.154497 1.847948 21 6 0 0.724563 -0.770559 1.452920 22 1 0 1.508434 -1.166619 2.117900 23 1 0 -0.238203 -1.154481 1.847600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450235 0.000000 3 C 2.372191 1.440888 0.000000 4 C 1.555561 2.389381 2.372185 0.000000 5 H 1.101779 2.023473 3.130533 2.273529 0.000000 6 H 2.994882 2.081663 1.099013 2.994853 3.911786 7 H 3.152204 2.061056 1.099643 3.152210 3.650120 8 H 2.273526 3.160464 3.130595 1.101772 2.542505 9 O 2.389361 2.318101 1.440892 1.450212 3.160372 10 C 1.630515 2.555508 3.468222 2.588356 2.261083 11 H 2.257596 2.867172 4.041142 3.545691 2.538612 12 C 2.588496 3.543028 3.468209 1.630631 3.423245 13 H 3.545798 4.400031 4.041029 2.257689 4.320178 14 C 2.477123 3.784268 4.548025 2.867480 2.810736 15 H 3.245687 4.545623 5.475730 3.818222 3.273074 16 C 2.867649 4.175016 4.548045 2.477132 3.363300 17 H 3.818432 5.166353 5.475760 3.245741 4.162440 18 C 2.551524 2.925143 3.320596 2.984553 3.509295 19 H 3.541929 3.923341 4.366337 4.021718 4.396965 20 H 2.707680 2.486695 2.801943 3.305132 3.668024 21 C 2.984504 3.482518 3.320421 2.551523 4.029046 22 H 4.021766 4.560618 4.366057 3.541967 5.026509 23 H 3.304805 3.396128 2.801427 2.707506 4.395818 6 7 8 9 10 6 H 0.000000 7 H 1.857964 0.000000 8 H 3.911800 3.650221 0.000000 9 O 2.081664 2.061052 2.023481 0.000000 10 C 3.636043 4.431221 3.423016 3.542977 0.000000 11 H 4.187671 4.898846 4.319967 4.400041 1.104363 12 C 3.635936 4.431231 2.261158 2.555533 2.597893 13 H 4.187430 4.898758 2.538727 2.867118 3.701884 14 C 4.811061 5.497683 3.362978 4.174897 1.510424 15 H 5.779683 6.373779 4.162038 5.166196 2.248815 16 C 4.811031 5.497716 2.810637 3.784233 2.401352 17 H 5.779634 6.373834 3.273036 4.545597 3.436956 18 C 3.017200 4.397546 4.029034 3.482716 1.545321 19 H 3.936365 5.429668 5.026351 4.560818 2.204814 20 H 2.303355 3.799996 4.396124 3.396681 2.156277 21 C 3.016956 4.397382 3.509289 2.925121 2.528129 22 H 3.935941 5.429381 4.397013 3.923233 3.304942 23 H 2.302745 3.799507 3.667907 2.486481 3.263036 11 12 13 14 15 11 H 0.000000 12 C 3.701889 0.000000 13 H 4.805570 1.104356 0.000000 14 C 2.190351 2.401313 3.353237 0.000000 15 H 2.475427 3.436917 4.315530 1.079686 0.000000 16 C 3.353256 1.510406 2.190354 1.341489 2.157320 17 H 4.315545 2.248813 2.475458 2.157322 2.600326 18 C 2.193747 2.528109 3.495418 2.536219 3.404782 19 H 2.524630 3.304735 4.193330 2.918001 3.572044 20 H 2.509272 3.263203 4.170519 3.463968 4.294963 21 C 3.495428 1.545309 2.193754 2.915478 3.949715 22 H 4.193518 2.204838 2.524628 3.412668 4.339203 23 H 4.170350 2.156249 2.509322 3.885398 4.944775 16 17 18 19 20 16 C 0.000000 17 H 1.079687 0.000000 18 C 2.915402 3.949620 0.000000 19 H 3.412308 4.338772 1.101599 0.000000 20 H 3.885455 4.944818 1.109088 1.767485 0.000000 21 C 2.536271 3.404841 1.541012 2.192847 2.188204 22 H 2.918256 3.572305 2.192853 2.332929 2.917218 23 H 3.463966 4.295012 2.188207 2.917388 2.308978 21 22 23 21 C 0.000000 22 H 1.101597 0.000000 23 H 1.109092 1.767470 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725066 1.1554661 1.0646300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2926177410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106178699498 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016800642 0.002987156 0.016647129 2 8 0.006153722 -0.000865932 -0.001751705 3 6 0.005845774 0.000000535 -0.002234840 4 6 0.016814073 -0.003007120 0.016660939 5 1 0.000300035 -0.001675360 0.000235927 6 1 0.000232932 0.000000259 -0.000152797 7 1 0.000539535 0.000000240 -0.000382010 8 1 0.000299597 0.001673586 0.000237168 9 8 0.006145111 0.000863607 -0.001749498 10 6 -0.024512940 -0.005002259 -0.012803874 11 1 -0.001312377 -0.000258285 -0.000649781 12 6 -0.024541257 0.005016875 -0.012823443 13 1 -0.001313750 0.000259189 -0.000650831 14 6 -0.003798256 -0.000325695 0.000574389 15 1 0.001093801 0.000562378 0.003029834 16 6 -0.003802354 0.000331008 0.000572656 17 1 0.001093354 -0.000562182 0.003030183 18 6 -0.000298745 -0.000078227 -0.003142178 19 1 0.001418817 0.000210032 -0.002212282 20 1 0.000857946 0.000146573 0.001459963 21 6 -0.000295667 0.000080300 -0.003142998 22 1 0.001421206 -0.000209734 -0.002214024 23 1 0.000858799 -0.000146944 0.001462071 ------------------------------------------------------------------- Cartesian Forces: Max 0.024541257 RMS 0.006531347 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003132109 at pt 73 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 = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60745 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409873 0.779408 -0.816482 2 8 0 -1.661665 1.158665 -0.189246 3 6 0 -2.312587 -0.000131 0.364723 4 6 0 -0.409792 -0.779228 -0.816644 5 1 0 -0.459104 1.257838 -1.810095 6 1 0 -2.190078 -0.000290 1.456920 7 1 0 -3.352827 -0.000119 0.007781 8 1 0 -0.458869 -1.257449 -1.810360 9 8 0 -1.661587 -1.158719 -0.189595 10 6 0 0.862618 1.296147 0.000781 11 1 0 0.899808 2.401245 -0.006259 12 6 0 0.862688 -1.296116 0.000687 13 1 0 0.899848 -2.401209 -0.006476 14 6 0 2.048456 0.670598 -0.705222 15 1 0 2.767691 1.305107 -1.199929 16 6 0 2.048528 -0.670493 -0.705219 17 1 0 2.767833 -1.304930 -1.199919 18 6 0 0.724670 0.770427 1.450514 19 1 0 1.521841 1.167650 2.098755 20 1 0 -0.230148 1.156141 1.860705 21 6 0 0.724546 -0.770532 1.450442 22 1 0 1.521482 -1.167955 2.098845 23 1 0 -0.230434 -1.156130 1.860377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450601 0.000000 3 C 2.371339 1.439927 0.000000 4 C 1.558635 2.390866 2.371339 0.000000 5 H 1.103896 2.020678 3.122134 2.266939 0.000000 6 H 2.990889 2.081409 1.099047 2.990862 3.905451 7 H 3.154053 2.059522 1.099776 3.154067 3.641533 8 H 2.266931 3.148386 3.122196 1.103891 2.515286 9 O 2.390839 2.317385 1.439930 1.450584 3.148291 10 C 1.598178 2.535156 3.448872 2.567954 2.242251 11 H 2.236534 2.852829 4.027868 3.533721 2.531373 12 C 2.568069 3.526242 3.448837 1.598252 3.398345 13 H 3.533809 4.389472 4.027742 2.236594 4.299816 14 C 2.463250 3.777491 4.540193 2.856115 2.802401 15 H 3.243503 4.545561 5.473665 3.819393 3.284318 16 C 2.856279 4.168643 4.540208 2.463245 3.350736 17 H 3.819595 5.168289 5.473690 3.243542 4.165719 18 C 2.535062 2.921325 3.316268 2.971268 3.502922 19 H 3.518645 3.920427 4.367313 4.002635 4.383080 20 H 2.709532 2.500310 2.812736 3.308492 3.679339 21 C 2.971223 3.479135 3.316094 2.535049 4.018260 22 H 4.002685 4.558613 4.367045 3.518665 5.008693 23 H 3.308184 3.407001 2.812237 2.709366 4.399079 6 7 8 9 10 6 H 0.000000 7 H 1.857954 0.000000 8 H 3.905464 3.641635 0.000000 9 O 2.081411 2.059516 2.020682 0.000000 10 C 3.622159 4.410253 3.398148 3.526219 0.000000 11 H 4.177997 4.883816 4.299631 4.389499 1.105747 12 C 3.622038 4.410241 2.242298 2.535163 2.592262 13 H 4.177748 4.883716 2.531462 2.852764 3.697551 14 C 4.805217 5.489270 3.350429 4.168536 1.515243 15 H 5.774287 6.373611 4.165334 5.168145 2.251908 16 C 4.805185 5.489299 2.802302 3.777458 2.402601 17 H 5.774233 6.373661 3.284281 4.545536 3.440513 18 C 3.014930 4.393313 4.018251 3.479337 1.548269 19 H 3.943904 5.431229 5.008542 4.558810 2.202857 20 H 2.311212 3.810695 4.399369 3.407540 2.161725 21 C 3.014688 4.393151 3.502912 2.921308 2.528189 22 H 3.943499 5.430956 4.383113 3.920328 3.302692 23 H 2.310616 3.810224 3.679233 2.500117 3.265964 11 12 13 14 15 11 H 0.000000 12 C 3.697554 0.000000 13 H 4.802455 1.105742 0.000000 14 C 2.191593 2.402564 3.353140 0.000000 15 H 2.472924 3.440476 4.318559 1.079183 0.000000 16 C 3.353160 1.515230 2.191595 1.341092 2.159845 17 H 4.318573 2.251913 2.472955 2.159848 2.610037 18 C 2.193725 2.528170 3.494679 2.531713 3.388904 19 H 2.517889 3.302500 4.189944 2.895974 3.528789 20 H 2.512496 3.266117 4.173488 3.465799 4.286807 21 C 3.494691 1.548261 2.193730 2.911440 3.937917 22 H 4.190123 2.202885 2.517880 3.394226 4.307086 23 H 4.173332 2.161703 2.512548 3.887489 4.940842 16 17 18 19 20 16 C 0.000000 17 H 1.079184 0.000000 18 C 2.911363 3.937819 0.000000 19 H 3.393882 4.306669 1.101583 0.000000 20 H 3.887535 4.940869 1.108472 1.768125 0.000000 21 C 2.531761 3.388956 1.540959 2.193749 2.189024 22 H 2.896208 3.529023 2.193757 2.335605 2.919990 23 H 3.465804 4.286859 2.189026 2.920145 2.312272 21 22 23 21 C 0.000000 22 H 1.101580 0.000000 23 H 1.108476 1.768111 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805758 1.1622748 1.0689356 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8254965431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109831595973 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.27D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.59D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009019265 0.000840747 0.009935310 2 8 0.005409890 -0.000352778 -0.001210162 3 6 0.005034258 0.000000264 -0.001753047 4 6 0.009025809 -0.000855521 0.009944598 5 1 0.000280439 -0.001223247 0.000102125 6 1 0.000247953 0.000000245 -0.000126901 7 1 0.000469009 0.000000192 -0.000312538 8 1 0.000280054 0.001221574 0.000103134 9 8 0.005401935 0.000349727 -0.001207756 10 6 -0.015776078 -0.001949944 -0.007730421 11 1 -0.001089387 -0.000069882 -0.000513841 12 6 -0.015797484 0.001960919 -0.007744321 13 1 -0.001090421 0.000070586 -0.000514644 14 6 -0.003751179 -0.000062803 0.001554396 15 1 0.000745997 0.000333291 0.002505942 16 6 -0.003756937 0.000067961 0.001552131 17 1 0.000745244 -0.000333236 0.002506165 18 6 0.000266000 0.000049715 -0.002883206 19 1 0.001203675 0.000042355 -0.001832985 20 1 0.000828183 0.000167310 0.001172002 21 6 0.000268771 -0.000047687 -0.002884862 22 1 0.001205825 -0.000042065 -0.001834936 23 1 0.000829179 -0.000167723 0.001173816 ------------------------------------------------------------------- Cartesian Forces: Max 0.015797484 RMS 0.004103208 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006126 at pt 28 Maximum DWI gradient std dev = 0.005667403 at pt 73 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 = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86466 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402511 0.779636 -0.807924 2 8 0 -1.656966 1.158659 -0.190088 3 6 0 -2.306716 -0.000130 0.362859 4 6 0 -0.402426 -0.779472 -0.808076 5 1 0 -0.455730 1.243234 -1.810478 6 1 0 -2.186044 -0.000287 1.455254 7 1 0 -3.346336 -0.000116 0.003761 8 1 0 -0.455503 -1.242868 -1.810730 9 8 0 -1.656895 -1.158716 -0.190434 10 6 0 0.847057 1.295383 -0.006437 11 1 0 0.885088 2.401503 -0.012913 12 6 0 0.847105 -1.295341 -0.006545 13 1 0 0.885115 -2.401458 -0.013140 14 6 0 2.043667 0.670556 -0.702282 15 1 0 2.778245 1.309449 -1.167147 16 6 0 2.043731 -0.670444 -0.702283 17 1 0 2.778373 -1.309272 -1.167137 18 6 0 0.725630 0.770565 1.447008 19 1 0 1.539560 1.167261 2.075105 20 1 0 -0.218473 1.158984 1.876725 21 6 0 0.725509 -0.770667 1.446934 22 1 0 1.539234 -1.167562 2.075167 23 1 0 -0.218745 -1.158980 1.876423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448805 0.000000 3 C 2.367438 1.438999 0.000000 4 C 1.559108 2.390006 2.367442 0.000000 5 H 1.105835 2.018857 3.113759 2.258095 0.000000 6 H 2.985171 2.080920 1.099039 2.985144 3.899402 7 H 3.151659 2.057743 1.099892 3.151679 3.632215 8 H 2.258086 3.136451 3.113820 1.105833 2.486103 9 O 2.389976 2.317375 1.439000 1.448793 3.136352 10 C 1.571559 2.514469 3.429434 2.551247 2.225880 11 H 2.218198 2.835153 4.012064 3.522581 2.524009 12 C 2.551329 3.510865 3.429375 1.571593 3.375784 13 H 3.522644 4.378117 4.011923 2.218225 4.279260 14 C 2.450887 3.767661 4.528816 2.845548 2.793394 15 H 3.244526 4.544060 5.469254 3.822197 3.298008 16 C 2.845698 4.159702 4.528823 2.450870 3.337300 17 H 3.822381 5.168901 5.469266 3.244549 4.169964 18 C 2.521409 2.916756 3.311264 2.959819 3.497176 19 H 3.497677 3.917774 4.369030 3.984195 4.368605 20 H 2.717556 2.518130 2.827736 3.316566 3.695789 21 C 2.959773 3.475389 3.311092 2.521386 4.007725 22 H 3.984240 4.556137 4.368778 3.497678 4.988994 23 H 3.316281 3.422046 2.827265 2.717407 4.406817 6 7 8 9 10 6 H 0.000000 7 H 1.858254 0.000000 8 H 3.899414 3.632317 0.000000 9 O 2.080924 2.057736 2.018857 0.000000 10 C 3.607632 4.388960 3.375627 3.510874 0.000000 11 H 4.166048 4.865491 4.279108 4.378168 1.106792 12 C 3.607495 4.388925 2.225899 2.514459 2.590724 13 H 4.165792 4.865378 2.524067 2.835076 3.697043 14 C 4.795357 5.477265 3.337019 4.159614 1.518711 15 H 5.765116 6.371537 4.169610 5.168779 2.253205 16 C 4.795318 5.477286 2.793295 3.767630 2.404310 17 H 5.765051 6.371574 3.297965 4.544032 3.444043 18 C 3.011997 4.388373 4.007723 3.475596 1.550058 19 H 3.953165 5.433711 4.988858 4.556332 2.197451 20 H 2.322258 3.825577 4.407085 3.422563 2.168007 21 C 3.011760 4.388214 3.497161 2.916746 2.528957 22 H 3.952787 5.433457 4.368620 3.917687 3.298225 23 H 2.321685 3.825135 3.695698 2.517970 3.271849 11 12 13 14 15 11 H 0.000000 12 C 3.697044 0.000000 13 H 4.802960 1.106789 0.000000 14 C 2.194017 2.404279 3.354762 0.000000 15 H 2.471615 3.444013 4.322789 1.078837 0.000000 16 C 3.354779 1.518703 2.194019 1.341000 2.162311 17 H 4.322801 2.253212 2.471641 2.162314 2.618721 18 C 2.194710 2.528940 3.495597 2.523226 3.367110 19 H 2.512270 3.298055 4.186265 2.866132 3.473723 20 H 2.516432 3.271983 4.179263 3.465128 4.274121 21 C 3.495609 1.550054 2.194713 2.904099 3.920973 22 H 4.186432 2.197474 2.512249 3.368583 4.264192 23 H 4.179123 2.167994 2.516486 3.887856 4.933397 16 17 18 19 20 16 C 0.000000 17 H 1.078837 0.000000 18 C 2.904023 3.920871 0.000000 19 H 3.368268 4.263801 1.101978 0.000000 20 H 3.887886 4.933403 1.107635 1.769210 0.000000 21 C 2.523269 3.367152 1.541233 2.193819 2.190748 22 H 2.866334 3.473915 2.193827 2.334823 2.922624 23 H 3.465139 4.274173 2.190750 2.922757 2.317964 21 22 23 21 C 0.000000 22 H 1.101976 0.000000 23 H 1.107639 1.769199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882694 1.1699877 1.0735318 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3852764290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000777 0.000000 0.000347 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112015413842 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002300507 -0.000383986 0.003054141 2 8 0.003737803 0.000251146 -0.000499099 3 6 0.003583797 0.000000174 -0.001016490 4 6 0.002298688 0.000376031 0.003057232 5 1 0.000132655 -0.000655153 -0.000055861 6 1 0.000240286 0.000000179 -0.000079948 7 1 0.000331192 0.000000183 -0.000181398 8 1 0.000132133 0.000653984 -0.000055379 9 8 0.003730540 -0.000254659 -0.000496680 10 6 -0.007501016 0.000608304 -0.003140752 11 1 -0.000732753 0.000083673 -0.000313302 12 6 -0.007511906 -0.000602705 -0.003147084 13 1 -0.000733272 -0.000083300 -0.000313736 14 6 -0.002980484 0.000141642 0.002443735 15 1 0.000341758 0.000035068 0.001714832 16 6 -0.002986748 -0.000137226 0.002440930 17 1 0.000340842 -0.000035088 0.001714717 18 6 0.001076796 0.000200534 -0.002095894 19 1 0.000827783 -0.000121398 -0.001224912 20 1 0.000730510 0.000130838 0.000758965 21 6 0.001079869 -0.000198846 -0.002097554 22 1 0.000829352 0.000121853 -0.001226675 23 1 0.000731667 -0.000131249 0.000760216 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511906 RMS 0.001945884 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004012 at pt 33 Maximum DWI gradient std dev = 0.012320819 at pt 37 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 = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 4.12013 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400992 0.778880 -0.806411 2 8 0 -1.651712 1.159620 -0.190418 3 6 0 -2.299453 -0.000129 0.361403 4 6 0 -0.400917 -0.778731 -0.806560 5 1 0 -0.454711 1.232003 -1.814953 6 1 0 -2.178709 -0.000282 1.453758 7 1 0 -3.338714 -0.000109 0.001086 8 1 0 -0.454502 -1.231661 -1.815195 9 8 0 -1.651656 -1.159684 -0.190759 10 6 0 0.833774 1.298273 -0.011564 11 1 0 0.867720 2.404899 -0.019767 12 6 0 0.833803 -1.298221 -0.011683 13 1 0 0.867739 -2.404846 -0.020002 14 6 0 2.037205 0.670744 -0.694500 15 1 0 2.788714 1.310654 -1.129572 16 6 0 2.037254 -0.670622 -0.694510 17 1 0 2.788815 -1.310476 -1.129574 18 6 0 0.729696 0.771068 1.442589 19 1 0 1.562740 1.163727 2.049226 20 1 0 -0.200972 1.162674 1.895452 21 6 0 0.729585 -0.771165 1.442511 22 1 0 1.562464 -1.164014 2.049251 23 1 0 -0.201215 -1.162686 1.895183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.445237 0.000000 3 C 2.361102 1.438434 0.000000 4 C 1.557612 2.387745 2.361101 0.000000 5 H 1.106961 2.019199 3.107692 2.250067 0.000000 6 H 2.979217 2.080003 1.099008 2.979189 3.895531 7 H 3.144692 2.056118 1.099951 3.144709 3.624027 8 H 2.250063 3.129127 3.107747 1.106960 2.463664 9 O 2.387723 2.319304 1.438434 1.445228 3.129033 10 C 1.557626 2.495767 3.412047 2.543703 2.217385 11 H 2.207346 2.815560 3.995051 3.516246 2.519366 12 C 2.543750 3.500102 3.411969 1.557637 3.363641 13 H 3.516281 4.368305 3.994901 2.207354 4.265840 14 C 2.443158 3.755157 4.513491 2.838657 2.789278 15 H 3.249837 4.541168 5.461740 3.826698 3.315983 16 C 2.838771 4.148778 4.513484 2.443137 3.329454 17 H 3.826841 5.167365 5.461729 3.249843 4.177847 18 C 2.517244 2.913552 3.307484 2.956152 3.496692 19 H 3.486978 3.917745 4.372624 3.972985 4.359662 20 H 2.736307 2.540770 2.847638 3.333153 3.719717 21 C 2.956095 3.473466 3.307319 2.517223 4.003287 22 H 3.973010 4.554813 4.372398 3.486971 4.974130 23 H 3.332898 3.441915 2.847213 2.736187 4.423111 6 7 8 9 10 6 H 0.000000 7 H 1.858997 0.000000 8 H 3.895541 3.624124 0.000000 9 O 2.080008 2.056109 2.019195 0.000000 10 C 3.592836 4.369853 3.363526 3.500147 0.000000 11 H 4.151734 4.845471 4.265724 4.368380 1.107177 12 C 3.592686 4.369801 2.217390 2.495750 2.596494 13 H 4.151474 4.845353 2.519406 2.815481 3.703284 14 C 4.779039 5.462087 3.329220 4.148725 1.519355 15 H 5.750429 6.367249 4.177547 5.167284 2.252084 16 C 4.778990 5.462094 2.789184 3.755129 2.406518 17 H 5.750348 6.367265 3.315931 4.541133 3.446404 18 C 3.008973 4.384587 4.003299 3.473681 1.550271 19 H 3.963324 5.438166 4.974023 4.555010 2.190057 20 H 2.336451 3.845272 4.423350 3.442399 2.173890 21 C 3.008747 4.384438 3.496680 2.913559 2.531356 22 H 3.962986 5.437941 4.359665 3.917682 3.292538 23 H 2.335920 3.844879 3.719654 2.540658 3.280733 11 12 13 14 15 11 H 0.000000 12 C 3.703284 0.000000 13 H 4.809745 1.107176 0.000000 14 C 2.197784 2.406499 3.358847 0.000000 15 H 2.473713 3.446387 4.327382 1.078674 0.000000 16 C 3.358857 1.519350 2.197784 1.341367 2.163199 17 H 4.327388 2.252088 2.473728 2.163201 2.621130 18 C 2.197029 2.531344 3.499236 2.507348 3.338670 19 H 2.510835 3.292398 4.183233 2.827753 3.410184 20 H 2.520573 3.280844 4.187876 3.458220 4.255689 21 C 3.499246 1.550268 2.197030 2.890638 3.897383 22 H 4.183377 2.190071 2.510799 3.334650 4.211008 23 H 4.187758 2.173884 2.520626 3.883098 4.919983 16 17 18 19 20 16 C 0.000000 17 H 1.078674 0.000000 18 C 2.890566 3.897283 0.000000 19 H 3.334380 4.210666 1.102793 0.000000 20 H 3.883109 4.919968 1.106609 1.770403 0.000000 21 C 2.507382 3.338698 1.542233 2.192272 2.193360 22 H 2.827912 3.410325 2.192279 2.327741 2.923498 23 H 3.458234 4.255735 2.193363 2.923605 2.325361 21 22 23 21 C 0.000000 22 H 1.102793 0.000000 23 H 1.106612 1.770396 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929278 1.1775208 1.0774370 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8264351283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113070385793 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410507 -0.000182902 -0.000908401 2 8 0.001398991 0.000459645 0.000028856 3 6 0.001699799 0.000000423 -0.000133205 4 6 -0.000414521 0.000179656 -0.000908292 5 1 -0.000031248 -0.000140588 -0.000114930 6 1 0.000184485 0.000000100 -0.000015141 7 1 0.000139347 0.000000202 0.000000234 8 1 -0.000031775 0.000140130 -0.000114866 9 8 0.001393219 -0.000462291 0.000030810 10 6 -0.002635883 0.001049504 -0.000907662 11 1 -0.000341148 0.000082488 -0.000120331 12 6 -0.002639252 -0.001047943 -0.000909543 13 1 -0.000341204 -0.000082391 -0.000120444 14 6 -0.001356713 0.000175963 0.002469172 15 1 0.000023694 -0.000148527 0.000821935 16 6 -0.001361084 -0.000173231 0.002466053 17 1 0.000023095 0.000148451 0.000821358 18 6 0.001477765 0.000222397 -0.000926895 19 1 0.000350877 -0.000134148 -0.000572638 20 1 0.000518875 0.000021283 0.000307381 21 6 0.001481469 -0.000221480 -0.000927573 22 1 0.000351596 0.000134830 -0.000573801 23 1 0.000520121 -0.000021571 0.000307924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002639252 RMS 0.000873473 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000700 at pt 31 Maximum DWI gradient std dev = 0.025639194 at pt 37 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 = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37152 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404009 0.778656 -0.812930 2 8 0 -1.649101 1.160818 -0.190608 3 6 0 -2.292954 -0.000126 0.362891 4 6 0 -0.403951 -0.778522 -0.813077 5 1 0 -0.458680 1.229602 -1.822455 6 1 0 -2.166713 -0.000275 1.454652 7 1 0 -3.333684 -0.000096 0.006821 8 1 0 -0.458500 -1.229282 -1.822692 9 8 0 -1.649066 -1.160889 -0.190941 10 6 0 0.823423 1.301805 -0.015685 11 1 0 0.851922 2.408542 -0.025655 12 6 0 0.823442 -1.301748 -0.015814 13 1 0 0.851943 -2.408484 -0.025895 14 6 0 2.033006 0.670986 -0.681927 15 1 0 2.797682 1.308929 -1.095931 16 6 0 2.033036 -0.670854 -0.681957 17 1 0 2.797746 -1.308746 -1.095977 18 6 0 0.737245 0.771668 1.438655 19 1 0 1.585214 1.160544 2.027832 20 1 0 -0.181739 1.164618 1.911420 21 6 0 0.737159 -0.771761 1.438573 22 1 0 1.585009 -1.160798 2.027814 23 1 0 -0.181926 -1.164660 1.911188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443463 0.000000 3 C 2.357365 1.438297 0.000000 4 C 1.557178 2.387238 2.357358 0.000000 5 H 1.107015 2.021078 3.106852 2.248200 0.000000 6 H 2.975867 2.079168 1.099036 2.975835 3.894792 7 H 3.140293 2.055364 1.099957 3.140305 3.622714 8 H 2.248200 3.129505 3.106899 1.107015 2.458884 9 O 2.387231 2.321707 1.438296 1.443457 3.129425 10 C 1.554308 2.482711 3.398551 2.543628 2.216624 11 H 2.203110 2.799847 3.980313 3.514915 2.517155 12 C 2.543641 3.494031 3.398465 1.554312 3.363855 13 H 3.514926 4.361453 3.980166 2.203112 4.263922 14 C 2.442907 3.746897 4.500663 2.838491 2.796668 15 H 3.257623 4.540422 5.454940 3.832482 3.337368 16 C 2.838560 4.141808 4.500641 2.442886 3.334834 17 H 3.832570 5.166515 5.454907 3.257611 4.192289 18 C 2.524311 2.915576 3.306818 2.962384 3.503538 19 H 3.488951 3.922024 4.377142 3.973351 4.359700 20 H 2.760517 2.563530 2.865623 3.353812 3.744695 21 C 2.962317 3.476108 3.306675 2.524303 4.008714 22 H 3.973349 4.557496 4.376954 3.488948 4.971444 23 H 3.353598 3.460924 2.865275 2.760438 4.444004 6 7 8 9 10 6 H 0.000000 7 H 1.859581 0.000000 8 H 3.894796 3.622802 0.000000 9 O 2.079174 2.055357 2.021072 0.000000 10 C 3.577459 4.356259 3.363778 3.494106 0.000000 11 H 4.135923 4.829274 4.263838 4.361547 1.107149 12 C 3.577307 4.356203 2.216627 2.482701 2.603553 13 H 4.135671 4.829170 2.517193 2.799782 3.710412 14 C 4.759538 5.452164 3.334662 4.141797 1.518190 15 H 5.732775 6.365789 4.192067 5.166486 2.250484 16 C 4.759481 5.452157 2.796582 3.746879 2.408000 17 H 5.732683 6.365780 3.337299 4.540383 3.446730 18 C 3.004850 4.383861 4.008740 3.476326 1.550347 19 H 3.969003 5.443081 4.971375 4.557694 2.185462 20 H 2.346429 3.862488 4.444204 3.461351 2.177822 21 C 3.004650 4.383737 3.503538 2.915614 2.534163 22 H 3.968721 5.442903 4.359704 3.922004 3.289425 23 H 2.345974 3.862176 3.744667 2.563486 3.287403 11 12 13 14 15 11 H 0.000000 12 C 3.710412 0.000000 13 H 4.817026 1.107149 0.000000 14 C 2.201080 2.407994 3.362800 0.000000 15 H 2.478028 3.446725 4.330131 1.078471 0.000000 16 C 3.362803 1.518187 2.201080 1.341841 2.162314 17 H 4.330132 2.250484 2.478033 2.162314 2.617675 18 C 2.199252 2.534160 3.503060 2.487167 3.310314 19 H 2.512374 3.289327 4.182516 2.789799 3.354101 20 H 2.523502 3.287489 4.193894 3.445899 4.235793 21 C 3.503064 1.550346 2.199251 2.873544 3.872820 22 H 4.182623 2.185468 2.512335 3.301338 4.162681 23 H 4.193802 2.177819 2.523545 3.872954 4.903007 16 17 18 19 20 16 C 0.000000 17 H 1.078471 0.000000 18 C 2.873489 3.872744 0.000000 19 H 3.301139 4.162428 1.103361 0.000000 20 H 3.872956 4.902988 1.105644 1.770789 0.000000 21 C 2.487192 3.310334 1.543429 2.190941 2.194885 22 H 2.789916 3.354205 2.190945 2.321342 2.922757 23 H 3.445911 4.235829 2.194887 2.922835 2.329278 21 22 23 21 C 0.000000 22 H 1.103361 0.000000 23 H 1.105646 1.770785 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944443 1.1819215 1.0791070 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0021603787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000896 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113523770534 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000355907 -0.000023029 -0.000714667 2 8 0.000016707 0.000059151 -0.000135160 3 6 0.000546559 0.000000572 0.000396952 4 6 -0.000357495 0.000021488 -0.000714261 5 1 -0.000043369 0.000001675 -0.000052353 6 1 0.000125693 0.000000079 0.000017313 7 1 0.000026804 0.000000115 0.000106166 8 1 -0.000043611 -0.000001876 -0.000052290 9 8 0.000014020 -0.000059521 -0.000133827 10 6 -0.000750757 0.000189535 -0.000373842 11 1 -0.000100665 0.000001312 -0.000040349 12 6 -0.000751319 -0.000189367 -0.000374472 13 1 -0.000100599 -0.000001332 -0.000040373 14 6 -0.000069991 0.000079923 0.001141713 15 1 -0.000024318 -0.000080168 0.000306772 16 6 -0.000071608 -0.000078845 0.001139428 17 1 -0.000024354 0.000079983 0.000306178 18 6 0.000686034 0.000096661 -0.000246350 19 1 0.000057224 -0.000044244 -0.000201624 20 1 0.000236617 -0.000021341 0.000056902 21 6 0.000689216 -0.000096752 -0.000246512 22 1 0.000057422 0.000044812 -0.000202384 23 1 0.000237697 0.000021170 0.000057038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141713 RMS 0.000328397 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038341305 at pt 37 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 = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62528 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407288 0.778530 -0.819136 2 8 0 -1.652371 1.159898 -0.196023 3 6 0 -2.282948 -0.000112 0.375024 4 6 0 -0.407244 -0.778414 -0.819271 5 1 0 -0.462327 1.230328 -1.828147 6 1 0 -2.129999 -0.000248 1.463691 7 1 0 -3.332026 -0.000081 0.043921 8 1 0 -0.462185 -1.230043 -1.828364 9 8 0 -1.652352 -1.159961 -0.196326 10 6 0 0.817471 1.302454 -0.019341 11 1 0 0.842862 2.409237 -0.030785 12 6 0 0.817493 -1.302402 -0.019484 13 1 0 0.842901 -2.409183 -0.031042 14 6 0 2.034263 0.671082 -0.670873 15 1 0 2.807531 1.308424 -1.069152 16 6 0 2.034281 -0.670940 -0.670934 17 1 0 2.807567 -1.308226 -1.069267 18 6 0 0.741322 0.771971 1.435743 19 1 0 1.596664 1.159522 2.015435 20 1 0 -0.170997 1.165772 1.918988 21 6 0 0.741296 -0.772074 1.435655 22 1 0 1.596597 -1.159720 2.015344 23 1 0 -0.171058 -1.165899 1.918816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443586 0.000000 3 C 2.355929 1.438522 0.000000 4 C 1.556944 2.386594 2.355920 0.000000 5 H 1.106912 2.021136 3.111689 2.248535 0.000000 6 H 2.964039 2.080557 1.099358 2.964008 3.889942 7 H 3.147252 2.055327 1.100089 3.147261 3.640566 8 H 2.248537 3.129360 3.111724 1.106913 2.460371 9 O 2.386592 2.319859 1.438520 1.443583 3.129294 10 C 1.553771 2.480254 3.385971 2.543586 2.216949 11 H 2.200813 2.795414 3.967408 3.513630 2.514727 12 C 2.543582 3.492036 3.385902 1.553771 3.365104 13 H 3.513628 4.357975 3.967297 2.200813 4.263713 14 C 2.448407 3.749092 4.492517 2.843240 2.808024 15 H 3.267776 4.546992 5.450769 3.840848 3.357699 16 C 2.843271 4.143539 4.492494 2.448388 3.344700 17 H 3.840887 5.171580 5.450732 3.267754 4.208606 18 C 2.530579 2.922827 3.296581 2.967826 3.508823 19 H 3.492244 3.930238 4.368877 3.975777 4.360914 20 H 2.775448 2.582204 2.864166 3.366561 3.758997 21 C 2.967777 3.482029 3.296500 2.530588 4.013817 22 H 3.975757 4.563613 4.368776 3.492251 4.972315 23 H 3.366451 3.475078 2.863989 2.775437 4.457182 6 7 8 9 10 6 H 0.000000 7 H 1.860273 0.000000 8 H 3.889939 3.640638 0.000000 9 O 2.080562 2.055321 2.021128 0.000000 10 C 3.547393 4.349590 3.365059 3.492110 0.000000 11 H 4.108160 4.820797 4.263660 4.358058 1.107133 12 C 3.547270 4.349549 2.216948 2.480262 2.604856 13 H 4.107960 4.820727 2.514755 2.795383 3.711743 14 C 4.727380 5.455130 3.344594 4.143554 1.517796 15 H 5.701502 6.375365 4.208475 5.171586 2.249994 16 C 4.727334 5.455119 2.807950 3.749087 2.408212 17 H 5.701425 6.375346 3.357622 4.546965 3.446516 18 C 2.973481 4.373260 4.013837 3.482195 1.550639 19 H 3.941764 5.433556 4.972290 4.563769 2.183548 20 H 2.324777 3.855801 4.457283 3.475341 2.180108 21 C 2.973354 4.373197 3.508835 2.922904 2.535051 22 H 3.941601 5.433470 4.360920 3.930286 3.287747 23 H 2.324507 3.855656 3.759020 2.582265 3.290351 11 12 13 14 15 11 H 0.000000 12 C 3.711743 0.000000 13 H 4.818420 1.107133 0.000000 14 C 2.202347 2.408209 3.364039 0.000000 15 H 2.479902 3.446515 4.331057 1.078321 0.000000 16 C 3.364040 1.517795 2.202348 1.342022 2.162031 17 H 4.331056 2.249994 2.479906 2.162031 2.616651 18 C 2.200376 2.535057 3.504500 2.473804 3.291124 19 H 2.513368 3.287715 4.182330 2.765197 3.317084 20 H 2.525021 3.290391 4.196536 3.437334 4.221487 21 C 3.504497 1.550640 2.200375 2.862154 3.856405 22 H 4.182370 2.183549 2.513346 3.280114 4.131853 23 H 4.196496 2.180109 2.525038 3.865803 4.891035 16 17 18 19 20 16 C 0.000000 17 H 1.078320 0.000000 18 C 2.862136 3.856380 0.000000 19 H 3.280042 4.131762 1.103561 0.000000 20 H 3.865806 4.891030 1.104957 1.770301 0.000000 21 C 2.473814 3.291136 1.544045 2.190631 2.195708 22 H 2.765241 3.317126 2.190631 2.319242 2.922599 23 H 3.437341 4.221506 2.195709 2.922629 2.331671 21 22 23 21 C 0.000000 22 H 1.103562 0.000000 23 H 1.104958 1.770300 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962138 1.1828909 1.0794407 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0502438568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000869 0.000000 0.000795 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645015021 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020232 0.000000786 -0.000069334 2 8 -0.000185215 -0.000139885 -0.000153672 3 6 0.000288227 0.000000430 0.000321352 4 6 -0.000020439 -0.000000979 -0.000069057 5 1 0.000001824 -0.000000046 -0.000005501 6 1 0.000070313 0.000000094 -0.000161078 7 1 0.000180701 0.000000041 0.000129843 8 1 0.000001742 0.000000003 -0.000005452 9 8 -0.000185083 0.000140243 -0.000152254 10 6 -0.000009140 -0.000009889 -0.000025828 11 1 -0.000000293 -0.000007679 -0.000000939 12 6 -0.000008999 0.000009681 -0.000025856 13 1 -0.000000253 0.000007648 -0.000000980 14 6 0.000037979 0.000035970 0.000075995 15 1 -0.000053770 -0.000035730 0.000051616 16 6 0.000037944 -0.000035498 0.000075552 17 1 -0.000053518 0.000035539 0.000051394 18 6 -0.000041707 0.000017941 0.000010557 19 1 -0.000028518 -0.000008511 -0.000017614 20 1 0.000028554 -0.000006741 -0.000010614 21 6 -0.000040595 -0.000018915 0.000010675 22 1 -0.000028770 0.000008770 -0.000018048 23 1 0.000029248 0.000006731 -0.000010759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321352 RMS 0.000082782 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 16 Maximum DWI gradient std dev = 0.135583698 at pt 54 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 -0.407240 0.778526 -0.818889 2 8 0 -1.652074 1.160001 -0.195361 3 6 0 -2.283857 -0.000113 0.373729 4 6 0 -0.407196 -0.778410 -0.819026 5 1 0 -0.462416 1.230290 -1.827907 6 1 0 -2.133637 -0.000251 1.462453 7 1 0 -3.331846 -0.000082 0.040160 8 1 0 -0.462272 -1.230003 -1.828126 9 8 0 -1.652055 -1.160065 -0.195667 10 6 0 0.817652 1.302443 -0.019274 11 1 0 0.843121 2.409214 -0.030665 12 6 0 0.817673 -1.302390 -0.019415 13 1 0 0.843159 -2.409160 -0.030919 14 6 0 2.034141 0.671081 -0.671258 15 1 0 2.807069 1.308427 -1.069806 16 6 0 2.034159 -0.670940 -0.671317 17 1 0 2.807106 -1.308231 -1.069919 18 6 0 0.741446 0.771967 1.435811 19 1 0 1.596621 1.159560 2.015587 20 1 0 -0.170927 1.165714 1.918885 21 6 0 0.741415 -0.772068 1.435723 22 1 0 1.596545 -1.159760 2.015500 23 1 0 -0.170995 -1.165834 1.918710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443580 0.000000 3 C 2.355910 1.438360 0.000000 4 C 1.556936 2.386654 2.355901 0.000000 5 H 1.106911 2.021246 3.111068 2.248503 0.000000 6 H 2.965040 2.080008 1.099038 2.965009 3.890203 7 H 3.146031 2.054968 1.099795 3.146041 3.638285 8 H 2.248505 3.129484 3.111105 1.106912 2.460293 9 O 2.386652 2.320066 1.438358 1.443576 3.129416 10 C 1.553781 2.480090 3.386807 2.543581 2.216966 11 H 2.200873 2.795292 3.968172 3.513652 2.514830 12 C 2.543577 3.491988 3.386736 1.553781 3.365077 13 H 3.513650 4.357997 3.968057 2.200874 4.263718 14 C 2.448199 3.748827 4.493062 2.843059 2.807730 15 H 3.267344 4.546498 5.451018 3.840479 3.357135 16 C 2.843091 4.143332 4.493039 2.448180 3.344438 17 H 3.840520 5.171200 5.450981 3.267322 4.208136 18 C 2.530454 2.922368 3.297967 2.967716 3.508733 19 H 3.492121 3.929671 4.370201 3.975682 4.360859 20 H 2.775098 2.581447 2.865508 3.366244 3.758669 21 C 2.967664 3.481683 3.297881 2.530463 4.013718 22 H 3.975660 4.563192 4.370093 3.492126 4.972268 23 H 3.366126 3.474536 2.865320 2.775083 4.456847 6 7 8 9 10 6 H 0.000000 7 H 1.859737 0.000000 8 H 3.890201 3.638359 0.000000 9 O 2.080013 2.054963 2.021237 0.000000 10 C 3.550019 4.349533 3.365031 3.492064 0.000000 11 H 4.110476 4.820796 4.263662 4.358082 1.107123 12 C 3.549892 4.349490 2.216965 2.480097 2.604833 13 H 4.110270 4.820723 2.514859 2.795259 3.711709 14 C 4.730093 5.454391 3.344329 4.143347 1.517744 15 H 5.703994 6.374205 4.208000 5.171205 2.249763 16 C 4.730045 5.454380 2.807655 3.748822 2.408172 17 H 5.703916 6.374187 3.357056 4.546470 3.446360 18 C 2.977102 4.374427 4.013740 3.481855 1.550640 19 H 3.945370 5.434783 4.972242 4.563355 2.183545 20 H 2.328097 3.857473 4.456954 3.474813 2.180010 21 C 2.976969 4.374359 3.508744 2.922444 2.535039 22 H 3.945197 5.434690 4.360863 3.929716 3.287768 23 H 2.327814 3.857318 3.758689 2.581504 3.290227 11 12 13 14 15 11 H 0.000000 12 C 3.711708 0.000000 13 H 4.818374 1.107123 0.000000 14 C 2.202270 2.408169 3.363979 0.000000 15 H 2.479644 3.446358 4.330899 1.078178 0.000000 16 C 3.363980 1.517743 2.202272 1.342021 2.161961 17 H 4.330898 2.249763 2.479648 2.161962 2.616658 18 C 2.200334 2.535045 3.504456 2.474062 3.291308 19 H 2.513274 3.287734 4.182303 2.765715 3.317680 20 H 2.524942 3.290270 4.196407 3.437416 4.221505 21 C 3.504453 1.550640 2.200333 2.862375 3.856561 22 H 4.182346 2.183544 2.513250 3.280570 4.132364 23 H 4.196363 2.180010 2.524960 3.865853 4.891019 16 17 18 19 20 16 C 0.000000 17 H 1.078178 0.000000 18 C 2.862356 3.856534 0.000000 19 H 3.280492 4.132265 1.103492 0.000000 20 H 3.865858 4.891016 1.104908 1.770202 0.000000 21 C 2.474072 3.291320 1.544034 2.190618 2.195635 22 H 2.765762 3.317727 2.190617 2.319321 2.922520 23 H 3.437422 4.221524 2.195635 2.922552 2.331549 21 22 23 21 C 0.000000 22 H 1.103491 0.000000 23 H 1.104908 1.770199 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962853 1.1828579 1.0793642 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0511051544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000045 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113641545035 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000020848 0.000002707 -0.000075720 2 8 -0.000123578 -0.000055722 -0.000231231 3 6 0.000295999 0.000000392 0.000345995 4 6 -0.000021037 -0.000002955 -0.000075411 5 1 0.000000788 0.000001192 -0.000005912 6 1 0.000089018 0.000000070 0.000017364 7 1 0.000008692 0.000000019 0.000091040 8 1 0.000000719 -0.000001242 -0.000005872 9 8 -0.000123602 0.000056207 -0.000229782 10 6 -0.000052003 -0.000001571 -0.000025575 11 1 -0.000005476 -0.000000145 -0.000003084 12 6 -0.000051749 0.000001367 -0.000025919 13 1 -0.000005438 0.000000130 -0.000003137 14 6 0.000025226 0.000000679 0.000115914 15 1 0.000007496 -0.000000164 0.000021355 16 6 0.000025162 -0.000000453 0.000115374 17 1 0.000007509 0.000000183 0.000021252 18 6 -0.000030378 0.000002116 -0.000020676 19 1 0.000000129 -0.000000786 -0.000004958 20 1 0.000000922 0.000001628 0.000002397 21 6 -0.000029067 -0.000002697 -0.000020816 22 1 0.000000367 0.000000856 -0.000005083 23 1 0.000001150 -0.000001812 0.000002486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345995 RMS 0.000077826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000037 Magnitude of corrector gradient = 0.0006472627 Magnitude of analytic gradient = 0.0006464725 Magnitude of difference = 0.0000049493 Angle between gradients (degrees)= 0.4328 Pt 19 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 31 Maximum DWI gradient std dev = 0.198340743 at pt 43 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 = 0.22597 NET REACTION COORDINATE UP TO THIS POINT = 4.85125 # OF POINTS ALONG THE PATH = 19 # 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 -0.407236 0.778783 -0.822365 2 8 0 -1.655923 1.157892 -0.204641 3 6 0 -2.267267 -0.000086 0.391848 4 6 0 -0.407202 -0.778677 -0.822483 5 1 0 -0.460258 1.231074 -1.831167 6 1 0 -2.076545 -0.000181 1.474901 7 1 0 -3.327075 -0.000078 0.096872 8 1 0 -0.460179 -1.230819 -1.831355 9 8 0 -1.655887 -1.157935 -0.204851 10 6 0 0.815587 1.302392 -0.019418 11 1 0 0.840938 2.409179 -0.030808 12 6 0 0.815628 -1.302352 -0.019589 13 1 0 0.841013 -2.409137 -0.031121 14 6 0 2.034255 0.671101 -0.667432 15 1 0 2.808683 1.308453 -1.063042 16 6 0 2.034279 -0.670939 -0.667517 17 1 0 2.808728 -1.308214 -1.063207 18 6 0 0.737951 0.771996 1.435678 19 1 0 1.593398 1.159146 2.015559 20 1 0 -0.173605 1.166690 1.919228 21 6 0 0.737969 -0.772147 1.435576 22 1 0 1.593422 -1.159353 2.015412 23 1 0 -0.173580 -1.166925 1.919069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443789 0.000000 3 C 2.353862 1.438908 0.000000 4 C 1.557460 2.385652 2.353858 0.000000 5 H 1.106825 2.020038 3.118146 2.249302 0.000000 6 H 2.944623 2.083007 1.099718 2.944611 3.880523 7 H 3.158652 2.055372 1.100092 3.158654 3.667657 8 H 2.249303 3.127610 3.118156 1.106825 2.461894 9 O 2.385650 2.315827 1.438905 1.443787 3.127586 10 C 1.553765 2.482650 3.371881 2.543811 2.217048 11 H 2.200612 2.798258 3.955267 3.513834 2.514425 12 C 2.543809 3.492221 3.371857 1.553765 3.365702 13 H 3.513833 4.357579 3.955229 2.200612 4.264342 14 C 2.448771 3.750807 4.480587 2.843697 2.808994 15 H 3.268121 4.548871 5.440060 3.841340 3.358866 16 C 2.843706 4.144450 4.480580 2.448764 3.345811 17 H 3.841352 5.172226 5.440047 3.268113 4.209991 18 C 2.531849 2.927490 3.273688 2.969050 3.509806 19 H 3.492997 3.935401 4.345687 3.976436 4.361190 20 H 2.778739 2.590013 2.842126 3.369866 3.761885 21 C 2.969036 3.485123 3.273667 2.531855 4.015004 22 H 3.976428 4.566892 4.345662 3.493001 4.972717 23 H 3.369842 3.480268 2.842085 2.778745 4.460590 6 7 8 9 10 6 H 0.000000 7 H 1.860857 0.000000 8 H 3.880520 3.667680 0.000000 9 O 2.083006 2.055369 2.020035 0.000000 10 C 3.506296 4.344146 3.365687 3.492245 0.000000 11 H 4.072331 4.815927 4.264324 4.357606 1.107136 12 C 3.506254 4.344131 2.217047 2.482653 2.604743 13 H 4.072262 4.815901 2.514433 2.798249 3.711634 14 C 4.683897 5.456969 3.345777 4.144455 1.517762 15 H 5.658545 6.380062 4.209949 5.172228 2.249804 16 C 4.683881 5.456964 2.808969 3.750806 2.408168 17 H 5.658519 6.380054 3.358839 4.548862 3.446356 18 C 2.918764 4.348901 4.015008 3.485173 1.550694 19 H 3.886494 5.407053 4.972712 4.566940 2.183264 20 H 2.276004 3.824488 4.460610 3.480338 2.180657 21 C 2.918727 4.348886 3.509812 2.927522 2.535102 22 H 3.886449 5.407033 4.361192 3.935426 3.287209 23 H 2.275929 3.824457 3.761901 2.590049 3.291460 11 12 13 14 15 11 H 0.000000 12 C 3.711634 0.000000 13 H 4.818316 1.107136 0.000000 14 C 2.202319 2.408167 3.364013 0.000000 15 H 2.479743 3.446355 4.330942 1.078176 0.000000 16 C 3.364013 1.517762 2.202320 1.342041 2.161975 17 H 4.330942 2.249805 2.479745 2.161975 2.616666 18 C 2.200354 2.535105 3.504530 2.472581 3.289273 19 H 2.513244 3.287206 4.181821 2.762423 3.313155 20 H 2.525019 3.291467 4.197600 3.436723 4.219961 21 C 3.504528 1.550695 2.200353 2.861113 3.854847 22 H 4.181826 2.183263 2.513240 3.277583 4.128414 23 H 4.197593 2.180658 2.525021 3.865600 4.890233 16 17 18 19 20 16 C 0.000000 17 H 1.078175 0.000000 18 C 2.861111 3.854844 0.000000 19 H 3.277573 4.128401 1.103602 0.000000 20 H 3.865602 4.890233 1.104779 1.769643 0.000000 21 C 2.472582 3.289275 1.544143 2.190441 2.196354 22 H 2.762428 3.313159 2.190441 2.318499 2.922688 23 H 3.436724 4.219964 2.196354 2.922692 2.333614 21 22 23 21 C 0.000000 22 H 1.103602 0.000000 23 H 1.104779 1.769642 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947832 1.1846512 1.0819516 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1592937171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000595 -0.000001 0.000894 Rot= 1.000000 -0.000001 -0.000227 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670901896 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028804 0.000007875 -0.000013501 2 8 -0.000131044 -0.000208452 0.000144675 3 6 0.000007706 0.000000733 -0.000016558 4 6 -0.000028671 -0.000007733 -0.000013401 5 1 0.000003536 -0.000003671 0.000000019 6 1 -0.000032649 0.000000179 -0.000356688 7 1 0.000361206 0.000000124 0.000086434 8 1 0.000003490 0.000003628 -0.000000012 9 8 -0.000130672 0.000207530 0.000144837 10 6 -0.000006989 -0.000000124 -0.000001964 11 1 -0.000000026 -0.000000534 0.000000010 12 6 -0.000006843 0.000000070 -0.000002062 13 1 -0.000000002 0.000000525 -0.000000007 14 6 -0.000001143 0.000001276 0.000009717 15 1 -0.000002057 -0.000001194 0.000002412 16 6 -0.000001103 -0.000001149 0.000009622 17 1 -0.000002026 0.000001190 0.000002384 18 6 0.000004616 0.000003359 0.000000257 19 1 -0.000000674 -0.000000201 0.000000117 20 1 -0.000005956 0.000000182 0.000001711 21 6 0.000004639 -0.000003597 0.000000225 22 1 -0.000000665 0.000000195 0.000000102 23 1 -0.000005871 -0.000000209 0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361206 RMS 0.000079116 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000697 at pt 24 Maximum DWI gradient std dev = 0.535308077 at pt 272 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407297 0.778794 -0.822412 2 8 0 -1.655835 1.157823 -0.204306 3 6 0 -2.267213 -0.000083 0.391485 4 6 0 -0.407263 -0.778690 -0.822529 5 1 0 -0.460454 1.231094 -1.831181 6 1 0 -2.077092 -0.000173 1.474002 7 1 0 -3.326252 -0.000076 0.096212 8 1 0 -0.460380 -1.230842 -1.831366 9 8 0 -1.655798 -1.157865 -0.204507 10 6 0 0.815548 1.302395 -0.019492 11 1 0 0.840895 2.409181 -0.030883 12 6 0 0.815591 -1.302356 -0.019664 13 1 0 0.840974 -2.409138 -0.031200 14 6 0 2.034236 0.671103 -0.667443 15 1 0 2.808690 1.308448 -1.062982 16 6 0 2.034261 -0.670940 -0.667531 17 1 0 2.808715 -1.308187 -1.063139 18 6 0 0.737935 0.771999 1.435616 19 1 0 1.593367 1.159164 2.015498 20 1 0 -0.173656 1.166657 1.919159 21 6 0 0.737955 -0.772153 1.435513 22 1 0 1.593394 -1.159372 2.015348 23 1 0 -0.173627 -1.166899 1.918999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443803 0.000000 3 C 2.353611 1.438574 0.000000 4 C 1.557484 2.385627 2.353608 0.000000 5 H 1.106804 2.020156 3.117759 2.249320 0.000000 6 H 2.944236 2.082098 1.099086 2.944227 3.879920 7 H 3.157659 2.054588 1.099432 3.157661 3.666527 8 H 2.249320 3.127644 3.117768 1.106804 2.461935 9 O 2.385626 2.315688 1.438574 1.443802 3.127625 10 C 1.553766 2.482497 3.371760 2.543825 2.217089 11 H 2.200605 2.798148 3.955159 3.513847 2.514452 12 C 2.543825 3.492066 3.371742 1.553766 3.365747 13 H 3.513845 4.357434 3.955127 2.200604 4.264379 14 C 2.448815 3.750736 4.480433 2.843742 2.809155 15 H 3.268177 4.548846 5.439901 3.841395 3.359079 16 C 2.843752 4.144365 4.480429 2.448811 3.345955 17 H 3.841376 5.172137 5.439863 3.268145 4.210142 18 C 2.531856 2.927173 3.273718 2.969062 3.509825 19 H 3.493004 3.935079 4.345728 3.976455 4.361227 20 H 2.778712 2.589601 2.842191 3.369836 3.761842 21 C 2.969051 3.484831 3.273701 2.531861 4.015031 22 H 3.976448 4.566591 4.345707 3.493007 4.972767 23 H 3.369816 3.479899 2.842157 2.778717 4.460548 6 7 8 9 10 6 H 0.000000 7 H 1.859759 0.000000 8 H 3.879918 3.666547 0.000000 9 O 2.082099 2.054587 2.020153 0.000000 10 C 3.506362 4.343308 3.365734 3.492085 0.000000 11 H 4.072384 4.815162 4.264366 4.357457 1.107135 12 C 3.506328 4.343297 2.217088 2.482501 2.604750 13 H 4.072328 4.815142 2.514459 2.798140 3.711638 14 C 4.683953 5.456050 3.345926 4.144368 1.517752 15 H 5.658590 6.379144 4.210134 5.172169 2.249783 16 C 4.683943 5.456049 2.809135 3.750737 2.408166 17 H 5.658542 6.379112 3.359038 4.548815 3.446309 18 C 2.919263 4.348300 4.015034 3.484872 1.550704 19 H 3.887101 5.406491 4.972763 4.566631 2.183278 20 H 2.276560 3.824037 4.460566 3.479957 2.180669 21 C 2.919234 4.348288 3.509829 2.927199 2.535115 22 H 3.887064 5.406475 4.361228 3.935100 3.287235 23 H 2.276500 3.824012 3.761855 2.589631 3.291447 11 12 13 14 15 11 H 0.000000 12 C 3.711639 0.000000 13 H 4.818318 1.107133 0.000000 14 C 2.202314 2.408163 3.364009 0.000000 15 H 2.479729 3.446338 4.330926 1.078164 0.000000 16 C 3.364013 1.517753 2.202313 1.342042 2.161966 17 H 4.330899 2.249759 2.479716 2.161939 2.616634 18 C 2.200360 2.535117 3.504539 2.472536 3.289194 19 H 2.513251 3.287233 4.181847 2.762380 3.313055 20 H 2.525043 3.291454 4.197580 3.436695 4.219912 21 C 3.504540 1.550704 2.200359 2.861076 3.854779 22 H 4.181852 2.183277 2.513247 3.277553 4.128341 23 H 4.197576 2.180669 2.525044 3.865565 4.890171 16 17 18 19 20 16 C 0.000000 17 H 1.078132 0.000000 18 C 2.861077 3.854747 0.000000 19 H 3.277546 4.128304 1.103596 0.000000 20 H 3.865569 4.890142 1.104792 1.769664 0.000000 21 C 2.472539 3.289170 1.544152 2.190456 2.196345 22 H 2.762385 3.313040 2.190455 2.318536 2.922692 23 H 3.436697 4.219890 2.196345 2.922696 2.333556 21 22 23 21 C 0.000000 22 H 1.103596 0.000000 23 H 1.104792 1.769662 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949270 1.1847400 1.0820034 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698402884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000005 0.000000 -0.000022 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671538516 A.U. after 8 cycles NFock= 7 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000110 0.000000205 -0.000003765 2 8 -0.000004160 -0.000002959 -0.000011563 3 6 0.000017933 0.000000080 0.000018261 4 6 0.000000161 -0.000000212 -0.000003661 5 1 0.000000165 0.000000144 -0.000000452 6 1 0.000004755 0.000000024 0.000001122 7 1 0.000000451 0.000000002 0.000004618 8 1 0.000000143 -0.000000174 -0.000000498 9 8 -0.000004072 0.000003052 -0.000011074 10 6 -0.000002100 -0.000000822 -0.000000281 11 1 -0.000000178 0.000000620 -0.000000006 12 6 -0.000003018 0.000001495 0.000000140 13 1 -0.000000172 -0.000001522 -0.000000020 14 6 -0.000003272 -0.000002382 0.000005319 15 1 0.000002658 0.000002163 -0.000000786 16 6 -0.000013321 0.000012708 0.000010347 17 1 0.000014620 -0.000012223 -0.000006915 18 6 -0.000004588 -0.000000107 -0.000000372 19 1 -0.000000422 -0.000000036 0.000000058 20 1 -0.000000416 0.000000095 -0.000000031 21 6 -0.000004515 0.000000096 -0.000000649 22 1 -0.000000212 -0.000000061 0.000000175 23 1 -0.000000548 -0.000000185 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018261 RMS 0.000005401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000003 Magnitude of corrector gradient = 0.0000449091 Magnitude of analytic gradient = 0.0000448680 Magnitude of difference = 0.0000003623 Angle between gradients (degrees)= 0.4595 Pt 20 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 72 Maximum DWI gradient std dev = 0.909593104 at pt 297 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822423 2 8 0 -1.655817 1.157829 -0.204325 3 6 0 -2.267265 -0.000082 0.391378 4 6 0 -0.407244 -0.778689 -0.822539 5 1 0 -0.460418 1.231092 -1.831194 6 1 0 -2.077286 -0.000171 1.473917 7 1 0 -3.326266 -0.000075 0.095970 8 1 0 -0.460346 -1.230842 -1.831378 9 8 0 -1.655779 -1.157871 -0.204523 10 6 0 0.815550 1.302394 -0.019478 11 1 0 0.840897 2.409183 -0.030869 12 6 0 0.815594 -1.302356 -0.019651 13 1 0 0.840978 -2.409143 -0.031188 14 6 0 2.034255 0.671103 -0.667396 15 1 0 2.808726 1.308453 -1.062916 16 6 0 2.034277 -0.670935 -0.667482 17 1 0 2.808799 -1.308230 -1.063097 18 6 0 0.737892 0.771998 1.435628 19 1 0 1.593305 1.159165 2.015539 20 1 0 -0.173718 1.166653 1.919139 21 6 0 0.737913 -0.772154 1.435524 22 1 0 1.593334 -1.159374 2.015388 23 1 0 -0.173688 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353617 1.438572 0.000000 4 C 1.557482 2.385630 2.353615 0.000000 5 H 1.106805 2.020161 3.117742 2.249319 0.000000 6 H 2.944298 2.082089 1.099083 2.944289 3.879952 7 H 3.157621 2.054585 1.099431 3.157623 3.666445 8 H 2.249319 3.127651 3.117750 1.106805 2.461934 9 O 2.385629 2.315701 1.438572 1.443801 3.127634 10 C 1.553766 2.482484 3.371795 2.543824 2.217091 11 H 2.200607 2.798134 3.955190 3.513848 2.514456 12 C 2.543824 3.492061 3.371778 1.553766 3.365747 13 H 3.513849 4.357437 3.955163 2.200608 4.264384 14 C 2.448818 3.750729 4.480465 2.843744 2.809164 15 H 3.268189 4.548848 5.439938 3.841407 3.359098 16 C 2.843749 4.144357 4.480457 2.448812 3.345958 17 H 3.841450 5.172208 5.439961 3.268213 4.210215 18 C 2.531848 2.927141 3.273765 2.969054 3.509820 19 H 3.492999 3.935046 4.345774 3.976451 4.361227 20 H 2.778696 2.589555 2.842229 3.369820 3.761827 21 C 2.969044 3.484808 3.273749 2.531852 4.015027 22 H 3.976445 4.566568 4.345756 3.493002 4.972768 23 H 3.369802 3.479869 2.842198 2.778700 4.460535 6 7 8 9 10 6 H 0.000000 7 H 1.859755 0.000000 8 H 3.879950 3.666463 0.000000 9 O 2.082090 2.054583 2.020159 0.000000 10 C 3.506480 4.343316 3.365736 3.492079 0.000000 11 H 4.072488 4.815170 4.264369 4.357456 1.107137 12 C 3.506449 4.343306 2.217091 2.482487 2.604750 13 H 4.072438 4.815153 2.514463 2.798129 3.711643 14 C 4.684079 5.456041 3.345935 4.144363 1.517751 15 H 5.658722 6.379137 4.210153 5.172176 2.249789 16 C 4.684065 5.456036 2.809145 3.750727 2.408160 17 H 5.658735 6.379163 3.359100 4.548870 3.446381 18 C 2.919407 4.348351 4.015030 3.484846 1.550704 19 H 3.887242 5.406548 4.972764 4.566604 2.183280 20 H 2.276680 3.824102 4.460551 3.479922 2.180668 21 C 2.919380 4.348340 3.509824 2.927165 2.535115 22 H 3.887209 5.406533 4.361229 3.935066 3.287238 23 H 2.276625 3.824080 3.761839 2.589582 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711641 0.000000 13 H 4.818326 1.107139 0.000000 14 C 2.202315 2.408162 3.364013 0.000000 15 H 2.479733 3.446346 4.330938 1.078173 0.000000 16 C 3.364009 1.517750 2.202317 1.342038 2.161971 17 H 4.330968 2.249818 2.479751 2.162003 2.616683 18 C 2.200363 2.535117 3.504544 2.472538 3.289203 19 H 2.513254 3.287235 4.181854 2.762387 3.313068 20 H 2.525045 3.291451 4.197583 3.436696 4.219921 21 C 3.504542 1.550704 2.200364 2.861077 3.854789 22 H 4.181857 2.183279 2.513252 3.277559 4.128354 23 H 4.197576 2.180668 2.525048 3.865566 4.890180 16 17 18 19 20 16 C 0.000000 17 H 1.078211 0.000000 18 C 2.861074 3.854819 0.000000 19 H 3.277549 4.128373 1.103597 0.000000 20 H 3.865564 4.890213 1.104794 1.769666 0.000000 21 C 2.472537 3.289233 1.544151 2.190457 2.196344 22 H 2.762390 3.313093 2.190457 2.318539 2.922694 23 H 3.436695 4.219950 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949337 1.1847384 1.0819977 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695219656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000006 -0.000001 -0.000010 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530955 A.U. after 7 cycles NFock= 6 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000340 0.000000441 -0.000003882 2 8 -0.000004318 -0.000002339 -0.000013274 3 6 0.000018037 0.000000127 0.000019022 4 6 0.000000224 -0.000000504 -0.000003880 5 1 0.000000199 0.000000012 -0.000000132 6 1 0.000005273 0.000000022 0.000002512 7 1 -0.000000897 0.000000006 0.000004726 8 1 0.000000183 0.000000005 -0.000000063 9 8 -0.000004199 0.000002350 -0.000012874 10 6 -0.000002287 0.000000568 0.000000098 11 1 -0.000000189 -0.000000514 0.000000009 12 6 -0.000001064 -0.000001410 -0.000000611 13 1 -0.000000168 0.000001530 -0.000000013 14 6 0.000001405 0.000000940 0.000002836 15 1 -0.000000702 -0.000000649 0.000000911 16 6 0.000013060 -0.000012675 -0.000003112 17 1 -0.000014520 0.000012292 0.000007929 18 6 -0.000004541 0.000000277 0.000000351 19 1 -0.000000784 -0.000000208 -0.000000215 20 1 0.000000096 -0.000000095 -0.000000236 21 6 -0.000004430 -0.000000515 0.000000445 22 1 -0.000000875 0.000000247 -0.000000291 23 1 0.000000159 0.000000094 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019022 RMS 0.000005380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0000442976 Magnitude of analytic gradient = 0.0000446907 Magnitude of difference = 0.0000026721 Angle between gradients (degrees)= 3.4040 Pt 20 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904862893 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822421 2 8 0 -1.655817 1.157830 -0.204323 3 6 0 -2.267270 -0.000082 0.391376 4 6 0 -0.407244 -0.778689 -0.822537 5 1 0 -0.460418 1.231093 -1.831192 6 1 0 -2.077297 -0.000171 1.473918 7 1 0 -3.326271 -0.000075 0.095961 8 1 0 -0.460347 -1.230841 -1.831376 9 8 0 -1.655779 -1.157872 -0.204521 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019652 13 1 0 0.840979 -2.409143 -0.031188 14 6 0 2.034253 0.671101 -0.667398 15 1 0 2.808746 1.308471 -1.062930 16 6 0 2.034277 -0.670936 -0.667486 17 1 0 2.808784 -1.308220 -1.063098 18 6 0 0.737895 0.771997 1.435628 19 1 0 1.593308 1.159164 2.015538 20 1 0 -0.173715 1.166653 1.919140 21 6 0 0.737916 -0.772154 1.435524 22 1 0 1.593337 -1.159375 2.015387 23 1 0 -0.173685 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353619 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106805 2.020161 3.117742 2.249318 0.000000 6 H 2.944304 2.082092 1.099085 2.944295 3.879956 7 H 3.157623 2.054588 1.099433 3.157625 3.666443 8 H 2.249319 3.127651 3.117750 1.106805 2.461934 9 O 2.385629 2.315702 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371800 2.543824 2.217091 11 H 2.200608 2.798135 3.955195 3.513849 2.514456 12 C 2.543823 3.492062 3.371783 1.553766 3.365746 13 H 3.513848 4.357437 3.955167 2.200608 4.264383 14 C 2.448816 3.750728 4.480467 2.843742 2.809162 15 H 3.268212 4.548870 5.439968 3.841434 3.359114 16 C 2.843749 4.144358 4.480462 2.448812 3.345958 17 H 3.841432 5.172191 5.439949 3.268197 4.210197 18 C 2.531848 2.927142 3.273773 2.969054 3.509820 19 H 3.492999 3.935047 4.345782 3.976450 4.361227 20 H 2.778695 2.589556 2.842236 3.369820 3.761827 21 C 2.969044 3.484809 3.273757 2.531852 4.015026 22 H 3.976444 4.566569 4.345763 3.493002 4.972767 23 H 3.369802 3.479870 2.842206 2.778700 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859759 0.000000 8 H 3.879955 3.666461 0.000000 9 O 2.082092 2.054587 2.020158 0.000000 10 C 3.506490 4.343322 3.365735 3.492080 0.000000 11 H 4.072498 4.815176 4.264370 4.357458 1.107139 12 C 3.506460 4.343312 2.217090 2.482487 2.604750 13 H 4.072447 4.815158 2.514463 2.798128 3.711642 14 C 4.684088 5.456043 3.345932 4.144361 1.517750 15 H 5.658759 6.379165 4.210176 5.172204 2.249812 16 C 4.684077 5.456041 2.809143 3.750727 2.408161 17 H 5.658730 6.379150 3.359086 4.548855 3.446364 18 C 2.919420 4.348362 4.015030 3.484847 1.550704 19 H 3.887255 5.406558 4.972763 4.566605 2.183279 20 H 2.276691 3.824114 4.460550 3.479923 2.180667 21 C 2.919393 4.348351 3.509824 2.927166 2.535115 22 H 3.887222 5.406544 4.361228 3.935066 3.287237 23 H 2.276636 3.824092 3.761839 2.589583 3.291445 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818327 1.107138 0.000000 14 C 2.202316 2.408160 3.364010 0.000000 15 H 2.479747 3.446374 4.330964 1.078205 0.000000 16 C 3.364012 1.517750 2.202316 1.342037 2.161997 17 H 4.330954 2.249804 2.479743 2.161987 2.616690 18 C 2.200364 2.535117 3.504544 2.472537 3.289228 19 H 2.513255 3.287235 4.181854 2.762387 3.313088 20 H 2.525046 3.291451 4.197582 3.436694 4.219944 21 C 3.504543 1.550704 2.200363 2.861076 3.854816 22 H 4.181858 2.183279 2.513251 3.277557 4.128379 23 H 4.197578 2.180668 2.525047 3.865563 4.890208 16 17 18 19 20 16 C 0.000000 17 H 1.078193 0.000000 18 C 2.861075 3.854804 0.000000 19 H 3.277551 4.128361 1.103597 0.000000 20 H 3.865565 4.890198 1.104794 1.769666 0.000000 21 C 2.472538 3.289220 1.544151 2.190457 2.196344 22 H 2.762391 3.313085 2.190457 2.318539 2.922694 23 H 3.436696 4.219938 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949333 1.1847373 1.0819967 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694168933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530318 A.U. after 5 cycles NFock= 4 Conv=0.75D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000136 0.000000484 -0.000004035 2 8 -0.000004898 -0.000003031 -0.000012749 3 6 0.000018220 0.000000081 0.000019116 4 6 0.000000136 -0.000000503 -0.000003965 5 1 0.000000212 -0.000000033 -0.000000067 6 1 0.000005103 0.000000019 0.000001110 7 1 0.000000539 0.000000000 0.000005029 8 1 0.000000195 0.000000014 -0.000000078 9 8 -0.000004809 0.000003115 -0.000012314 10 6 -0.000001453 0.000001467 -0.000000362 11 1 -0.000000185 -0.000001484 0.000000005 12 6 -0.000001761 -0.000001246 -0.000000267 13 1 -0.000000178 0.000001158 -0.000000008 14 6 0.000011368 0.000010800 -0.000002230 15 1 -0.000012113 -0.000010288 0.000006767 16 6 0.000007716 -0.000006985 -0.000000464 17 1 -0.000007737 0.000006631 0.000004571 18 6 -0.000004585 0.000000307 0.000000427 19 1 -0.000000769 -0.000000205 -0.000000202 20 1 0.000000046 -0.000000088 -0.000000207 21 6 -0.000004502 -0.000000479 0.000000368 22 1 -0.000000761 0.000000196 -0.000000217 23 1 0.000000080 0.000000070 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019116 RMS 0.000005386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000447346 Magnitude of analytic gradient = 0.0000447398 Magnitude of difference = 0.0000001336 Angle between gradients (degrees)= 0.1709 Pt 20 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904602844 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822423 2 8 0 -1.655818 1.157830 -0.204326 3 6 0 -2.267265 -0.000082 0.391381 4 6 0 -0.407244 -0.778689 -0.822539 5 1 0 -0.460417 1.231092 -1.831193 6 1 0 -2.077279 -0.000171 1.473922 7 1 0 -3.326269 -0.000075 0.095978 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655780 -1.157871 -0.204524 10 6 0 0.815551 1.302395 -0.019478 11 1 0 0.840898 2.409179 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840978 -2.409138 -0.031187 14 6 0 2.034256 0.671104 -0.667398 15 1 0 2.808705 1.308436 -1.062908 16 6 0 2.034280 -0.670939 -0.667485 17 1 0 2.808753 -1.308193 -1.063077 18 6 0 0.737893 0.771998 1.435628 19 1 0 1.593306 1.159164 2.015539 20 1 0 -0.173717 1.166653 1.919140 21 6 0 0.737914 -0.772154 1.435524 22 1 0 1.593333 -1.159374 2.015387 23 1 0 -0.173685 -1.166898 1.918978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438574 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106804 2.020160 3.117743 2.249318 0.000000 6 H 2.944298 2.082093 1.099086 2.944289 3.879953 7 H 3.157626 2.054588 1.099433 3.157629 3.666451 8 H 2.249318 3.127650 3.117752 1.106804 2.461933 9 O 2.385629 2.315701 1.438573 1.443801 3.127633 10 C 1.553766 2.482485 3.371795 2.543825 2.217090 11 H 2.200604 2.798134 3.955188 3.513845 2.514454 12 C 2.543824 3.492062 3.371778 1.553766 3.365746 13 H 3.513844 4.357433 3.955160 2.200604 4.264379 14 C 2.448819 3.750731 4.480467 2.843746 2.809164 15 H 3.268164 4.548825 5.439912 3.841380 3.359078 16 C 2.843753 4.144362 4.480461 2.448814 3.345961 17 H 3.841390 5.172148 5.439904 3.268160 4.210160 18 C 2.531848 2.927143 3.273764 2.969054 3.509819 19 H 3.492999 3.935048 4.345773 3.976451 4.361226 20 H 2.778696 2.589557 2.842228 3.369821 3.761827 21 C 2.969045 3.484809 3.273749 2.531853 4.015026 22 H 3.976443 4.566567 4.345752 3.493000 4.972765 23 H 3.369801 3.479870 2.842198 2.778700 4.460533 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879951 3.666469 0.000000 9 O 2.082094 2.054587 2.020157 0.000000 10 C 3.506477 4.343320 3.365735 3.492080 0.000000 11 H 4.072483 4.815171 4.264366 4.357454 1.107133 12 C 3.506447 4.343310 2.217090 2.482488 2.604751 13 H 4.072432 4.815154 2.514460 2.798127 3.711638 14 C 4.684078 5.456047 3.345935 4.144366 1.517752 15 H 5.658692 6.379116 4.210127 5.172148 2.249766 16 C 4.684066 5.456044 2.809145 3.750730 2.408165 17 H 5.658675 6.379112 3.359059 4.548820 3.446320 18 C 2.919402 4.348353 4.015029 3.484847 1.550704 19 H 3.887236 5.406549 4.972763 4.566606 2.183279 20 H 2.276675 3.824103 4.460550 3.479924 2.180668 21 C 2.919374 4.348342 3.509824 2.927167 2.535115 22 H 3.887201 5.406532 4.361226 3.935065 3.287236 23 H 2.276620 3.824081 3.761838 2.589585 3.291444 11 12 13 14 15 11 H 0.000000 12 C 3.711638 0.000000 13 H 4.818317 1.107133 0.000000 14 C 2.202312 2.408164 3.364011 0.000000 15 H 2.479719 3.446318 4.330907 1.078142 0.000000 16 C 3.364011 1.517752 2.202313 1.342043 2.161948 17 H 4.330908 2.249767 2.479721 2.161949 2.616629 18 C 2.200360 2.535117 3.504540 2.472540 3.289180 19 H 2.513252 3.287235 4.181850 2.762388 3.313051 20 H 2.525043 3.291452 4.197579 3.436697 4.219899 21 C 3.504539 1.550705 2.200360 2.861080 3.854762 22 H 4.181852 2.183277 2.513248 3.277559 4.128330 23 H 4.197572 2.180667 2.525044 3.865566 4.890151 16 17 18 19 20 16 C 0.000000 17 H 1.078144 0.000000 18 C 2.861078 3.854761 0.000000 19 H 3.277552 4.128321 1.103597 0.000000 20 H 3.865569 4.890154 1.104794 1.769666 0.000000 21 C 2.472541 3.289183 1.544152 2.190457 2.196344 22 H 2.762391 3.313055 2.190455 2.318538 2.922692 23 H 3.436696 4.219900 2.196342 2.922696 2.333552 21 22 23 21 C 0.000000 22 H 1.103594 0.000000 23 H 1.104791 1.769662 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949339 1.1847385 1.0819982 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697302333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671531288 A.U. after 5 cycles NFock= 4 Conv=0.86D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000252 0.000000130 -0.000003605 2 8 -0.000004831 -0.000003105 -0.000012591 3 6 0.000018149 0.000000085 0.000018977 4 6 0.000000217 -0.000000165 -0.000003553 5 1 0.000000199 0.000000172 -0.000000521 6 1 0.000005070 0.000000020 0.000000941 7 1 0.000000598 0.000000002 0.000005023 8 1 0.000000181 -0.000000176 -0.000000506 9 8 -0.000004734 0.000003174 -0.000012157 10 6 -0.000002706 -0.000001402 0.000000341 11 1 -0.000000182 0.000001259 0.000000019 12 6 -0.000002580 0.000001417 0.000000054 13 1 -0.000000164 -0.000001347 -0.000000004 14 6 -0.000010299 -0.000009289 0.000008839 15 1 0.000010667 0.000008908 -0.000004860 16 6 -0.000009829 0.000008900 0.000008528 17 1 0.000010115 -0.000008436 -0.000004612 18 6 -0.000004355 0.000000207 0.000000142 19 1 -0.000000756 -0.000000195 -0.000000179 20 1 -0.000000007 -0.000000052 -0.000000199 21 6 -0.000004282 0.000000510 -0.000000854 22 1 0.000000246 -0.000000244 0.000000469 23 1 -0.000000970 -0.000000376 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018977 RMS 0.000005559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000462265 Magnitude of analytic gradient = 0.0000461793 Magnitude of difference = 0.0000002608 Angle between gradients (degrees)= 0.3181 Pt 20 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.905099569 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822421 2 8 0 -1.655816 1.157831 -0.204322 3 6 0 -2.267273 -0.000082 0.391371 4 6 0 -0.407244 -0.778689 -0.822537 5 1 0 -0.460418 1.231092 -1.831191 6 1 0 -2.077309 -0.000171 1.473915 7 1 0 -3.326272 -0.000075 0.095948 8 1 0 -0.460347 -1.230841 -1.831375 9 8 0 -1.655778 -1.157872 -0.204520 10 6 0 0.815552 1.302395 -0.019477 11 1 0 0.840899 2.409179 -0.030868 12 6 0 0.815596 -1.302356 -0.019651 13 1 0 0.840979 -2.409138 -0.031188 14 6 0 2.034257 0.671104 -0.667398 15 1 0 2.808705 1.308436 -1.062906 16 6 0 2.034281 -0.670938 -0.667486 17 1 0 2.808755 -1.308193 -1.063078 18 6 0 0.737894 0.771998 1.435628 19 1 0 1.593306 1.159164 2.015538 20 1 0 -0.173714 1.166652 1.919139 21 6 0 0.737916 -0.772154 1.435524 22 1 0 1.593335 -1.159374 2.015387 23 1 0 -0.173684 -1.166898 1.918978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353619 1.438573 0.000000 4 C 1.557482 2.385630 2.353617 0.000000 5 H 1.106804 2.020160 3.117740 2.249318 0.000000 6 H 2.944308 2.082091 1.099085 2.944300 3.879958 7 H 3.157620 2.054588 1.099433 3.157622 3.666436 8 H 2.249318 3.127651 3.117748 1.106804 2.461933 9 O 2.385629 2.315703 1.438573 1.443801 3.127634 10 C 1.553766 2.482483 3.371802 2.543825 2.217090 11 H 2.200604 2.798132 3.955194 3.513844 2.514454 12 C 2.543824 3.492062 3.371786 1.553766 3.365746 13 H 3.513844 4.357434 3.955166 2.200604 4.264378 14 C 2.448820 3.750730 4.480474 2.843746 2.809164 15 H 3.268165 4.548824 5.439918 3.841380 3.359079 16 C 2.843753 4.144361 4.480468 2.448815 3.345960 17 H 3.841392 5.172149 5.439912 3.268162 4.210161 18 C 2.531848 2.927141 3.273776 2.969054 3.509819 19 H 3.492997 3.935044 4.345784 3.976449 4.361225 20 H 2.778694 2.589553 2.842240 3.369818 3.761825 21 C 2.969044 3.484808 3.273761 2.531852 4.015025 22 H 3.976443 4.566566 4.345766 3.493000 4.972765 23 H 3.369800 3.479868 2.842210 2.778698 4.460532 6 7 8 9 10 6 H 0.000000 7 H 1.859759 0.000000 8 H 3.879956 3.666454 0.000000 9 O 2.082092 2.054586 2.020158 0.000000 10 C 3.506500 4.343322 3.365735 3.492080 0.000000 11 H 4.072502 4.815173 4.264365 4.357454 1.107133 12 C 3.506469 4.343312 2.217090 2.482486 2.604751 13 H 4.072452 4.815156 2.514460 2.798125 3.711638 14 C 4.684101 5.456046 3.345935 4.144365 1.517752 15 H 5.658715 6.379113 4.210127 5.172148 2.249765 16 C 4.684090 5.456043 2.809145 3.750730 2.408165 17 H 5.658699 6.379111 3.359061 4.548821 3.446321 18 C 2.919431 4.348366 4.015029 3.484846 1.550704 19 H 3.887264 5.406561 4.972761 4.566602 2.183278 20 H 2.276702 3.824120 4.460548 3.479921 2.180666 21 C 2.919404 4.348355 3.509823 2.927164 2.535115 22 H 3.887232 5.406547 4.361226 3.935063 3.287237 23 H 2.276647 3.824098 3.761837 2.589580 3.291444 11 12 13 14 15 11 H 0.000000 12 C 3.711638 0.000000 13 H 4.818317 1.107133 0.000000 14 C 2.202312 2.408164 3.364011 0.000000 15 H 2.479718 3.446317 4.330906 1.078141 0.000000 16 C 3.364011 1.517752 2.202313 1.342043 2.161947 17 H 4.330909 2.249768 2.479721 2.161950 2.616629 18 C 2.200360 2.535117 3.504540 2.472540 3.289179 19 H 2.513251 3.287234 4.181849 2.762388 3.313050 20 H 2.525043 3.291450 4.197577 3.436696 4.219896 21 C 3.504539 1.550705 2.200360 2.861080 3.854761 22 H 4.181853 2.183278 2.513248 3.277560 4.128329 23 H 4.197572 2.180667 2.525044 3.865566 4.890150 16 17 18 19 20 16 C 0.000000 17 H 1.078145 0.000000 18 C 2.861079 3.854762 0.000000 19 H 3.277552 4.128322 1.103595 0.000000 20 H 3.865567 4.890153 1.104792 1.769664 0.000000 21 C 2.472541 3.289183 1.544152 2.190456 2.196343 22 H 2.762392 3.313056 2.190455 2.318538 2.922691 23 H 3.436696 4.219901 2.196343 2.922694 2.333550 21 22 23 21 C 0.000000 22 H 1.103595 0.000000 23 H 1.104792 1.769663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949350 1.1847376 1.0819968 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1696799409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671529744 A.U. after 5 cycles NFock= 4 Conv=0.75D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000295 0.000000126 -0.000003600 2 8 -0.000004777 -0.000002953 -0.000012888 3 6 0.000018323 0.000000089 0.000019215 4 6 0.000000262 -0.000000161 -0.000003550 5 1 0.000000189 0.000000185 -0.000000525 6 1 0.000005156 0.000000019 0.000001263 7 1 0.000000278 0.000000001 0.000005002 8 1 0.000000172 -0.000000190 -0.000000511 9 8 -0.000004683 0.000003023 -0.000012467 10 6 -0.000002735 -0.000001512 0.000000226 11 1 -0.000000178 0.000001395 0.000000016 12 6 -0.000002550 0.000001392 0.000000071 13 1 -0.000000168 -0.000001292 -0.000000002 14 6 -0.000010596 -0.000009617 0.000009080 15 1 0.000011014 0.000009228 -0.000005117 16 6 -0.000009389 0.000008506 0.000008435 17 1 0.000009626 -0.000008038 -0.000004408 18 6 -0.000004426 -0.000000386 -0.000000592 19 1 -0.000000010 0.000000130 0.000000320 20 1 -0.000000735 0.000000250 0.000000179 21 6 -0.000004338 0.000000214 -0.000000628 22 1 -0.000000006 -0.000000137 0.000000306 23 1 -0.000000723 -0.000000272 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019215 RMS 0.000005595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000463874 Magnitude of analytic gradient = 0.0000464737 Magnitude of difference = 0.0000004093 Angle between gradients (degrees)= 0.4937 Pt 20 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 72 Maximum DWI gradient std dev = 0.904259021 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204324 3 6 0 -2.267269 -0.000082 0.391377 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460418 1.231092 -1.831192 6 1 0 -2.077292 -0.000171 1.473919 7 1 0 -3.326271 -0.000075 0.095965 8 1 0 -0.460346 -1.230841 -1.831376 9 8 0 -1.655779 -1.157872 -0.204523 10 6 0 0.815551 1.302395 -0.019478 11 1 0 0.840898 2.409179 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409138 -0.031188 14 6 0 2.034257 0.671104 -0.667398 15 1 0 2.808705 1.308435 -1.062905 16 6 0 2.034280 -0.670938 -0.667485 17 1 0 2.808756 -1.308194 -1.063077 18 6 0 0.737894 0.771998 1.435628 19 1 0 1.593306 1.159164 2.015538 20 1 0 -0.173715 1.166653 1.919139 21 6 0 0.737915 -0.772154 1.435524 22 1 0 1.593334 -1.159374 2.015387 23 1 0 -0.173685 -1.166898 1.918978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353619 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106804 2.020160 3.117742 2.249318 0.000000 6 H 2.944302 2.082092 1.099086 2.944294 3.879955 7 H 3.157624 2.054588 1.099433 3.157626 3.666445 8 H 2.249318 3.127651 3.117750 1.106804 2.461933 9 O 2.385629 2.315702 1.438573 1.443801 3.127633 10 C 1.553766 2.482484 3.371798 2.543825 2.217090 11 H 2.200604 2.798133 3.955190 3.513844 2.514454 12 C 2.543824 3.492062 3.371781 1.553766 3.365746 13 H 3.513844 4.357434 3.955163 2.200604 4.264379 14 C 2.448820 3.750731 4.480470 2.843746 2.809164 15 H 3.268164 4.548824 5.439913 3.841378 3.359078 16 C 2.843753 4.144361 4.480464 2.448815 3.345961 17 H 3.841393 5.172151 5.439910 3.268163 4.210163 18 C 2.531848 2.927142 3.273770 2.969054 3.509819 19 H 3.492998 3.935046 4.345778 3.976449 4.361225 20 H 2.778695 2.589556 2.842234 3.369820 3.761826 21 C 2.969044 3.484809 3.273754 2.531852 4.015026 22 H 3.976443 4.566567 4.345758 3.493000 4.972765 23 H 3.369801 3.479869 2.842203 2.778699 4.460533 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879954 3.666463 0.000000 9 O 2.082093 2.054587 2.020158 0.000000 10 C 3.506487 4.343321 3.365735 3.492080 0.000000 11 H 4.072491 4.815173 4.264365 4.357454 1.107133 12 C 3.506456 4.343311 2.217090 2.482487 2.604751 13 H 4.072441 4.815155 2.514460 2.798126 3.711638 14 C 4.684088 5.456048 3.345935 4.144366 1.517752 15 H 5.658700 6.379114 4.210126 5.172147 2.249764 16 C 4.684076 5.456044 2.809145 3.750730 2.408165 17 H 5.658687 6.379115 3.359061 4.548822 3.446322 18 C 2.919414 4.348359 4.015029 3.484847 1.550704 19 H 3.887247 5.406554 4.972761 4.566604 2.183279 20 H 2.276687 3.824111 4.460549 3.479923 2.180667 21 C 2.919387 4.348348 3.509824 2.927166 2.535115 22 H 3.887214 5.406539 4.361226 3.935065 3.287236 23 H 2.276631 3.824088 3.761838 2.589583 3.291445 11 12 13 14 15 11 H 0.000000 12 C 3.711638 0.000000 13 H 4.818317 1.107133 0.000000 14 C 2.202312 2.408165 3.364011 0.000000 15 H 2.479718 3.446316 4.330905 1.078140 0.000000 16 C 3.364010 1.517752 2.202313 1.342043 2.161946 17 H 4.330910 2.249769 2.479722 2.161951 2.616629 18 C 2.200360 2.535117 3.504540 2.472540 3.289178 19 H 2.513252 3.287234 4.181849 2.762387 3.313048 20 H 2.525043 3.291450 4.197578 3.436696 4.219895 21 C 3.504539 1.550705 2.200360 2.861080 3.854760 22 H 4.181852 2.183278 2.513248 3.277560 4.128328 23 H 4.197572 2.180667 2.525044 3.865566 4.890148 16 17 18 19 20 16 C 0.000000 17 H 1.078147 0.000000 18 C 2.861078 3.854763 0.000000 19 H 3.277552 4.128322 1.103595 0.000000 20 H 3.865567 4.890155 1.104792 1.769664 0.000000 21 C 2.472541 3.289184 1.544152 2.190456 2.196343 22 H 2.762391 3.313056 2.190455 2.318538 2.922691 23 H 3.436696 4.219902 2.196343 2.922695 2.333551 21 22 23 21 C 0.000000 22 H 1.103595 0.000000 23 H 1.104792 1.769663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949344 1.1847380 1.0819975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697041458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530653 A.U. after 5 cycles NFock= 4 Conv=0.45D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000260 0.000000126 -0.000003614 2 8 -0.000004851 -0.000003121 -0.000012654 3 6 0.000018220 0.000000088 0.000019069 4 6 0.000000212 -0.000000165 -0.000003570 5 1 0.000000200 0.000000174 -0.000000531 6 1 0.000005092 0.000000020 0.000000929 7 1 0.000000619 0.000000000 0.000005048 8 1 0.000000184 -0.000000179 -0.000000511 9 8 -0.000004754 0.000003192 -0.000012217 10 6 -0.000002773 -0.000001507 0.000000289 11 1 -0.000000180 0.000001400 0.000000017 12 6 -0.000002519 0.000001365 0.000000043 13 1 -0.000000165 -0.000001274 -0.000000002 14 6 -0.000010933 -0.000009975 0.000009259 15 1 0.000011430 0.000009579 -0.000005332 16 6 -0.000008994 0.000008100 0.000008197 17 1 0.000009146 -0.000007637 -0.000004172 18 6 -0.000004401 -0.000000249 -0.000000433 19 1 -0.000000171 0.000000060 0.000000213 20 1 -0.000000581 0.000000182 0.000000095 21 6 -0.000004309 0.000000298 -0.000000700 22 1 0.000000077 -0.000000170 0.000000358 23 1 -0.000000807 -0.000000306 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019069 RMS 0.000005570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000463234 Magnitude of analytic gradient = 0.0000462719 Magnitude of difference = 0.0000002399 Angle between gradients (degrees)= 0.2900 Pt 20 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904753270 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407277 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204324 3 6 0 -2.267269 -0.000082 0.391376 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460417 1.231092 -1.831193 6 1 0 -2.077295 -0.000171 1.473918 7 1 0 -3.326271 -0.000075 0.095961 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655779 -1.157872 -0.204522 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409143 -0.031188 14 6 0 2.034254 0.671102 -0.667396 15 1 0 2.808741 1.308466 -1.062923 16 6 0 2.034278 -0.670936 -0.667483 17 1 0 2.808793 -1.308225 -1.063096 18 6 0 0.737894 0.771997 1.435628 19 1 0 1.593306 1.159164 2.015539 20 1 0 -0.173717 1.166653 1.919140 21 6 0 0.737915 -0.772154 1.435524 22 1 0 1.593335 -1.159375 2.015388 23 1 0 -0.173686 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353619 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106805 2.020161 3.117742 2.249318 0.000000 6 H 2.944303 2.082092 1.099085 2.944295 3.879956 7 H 3.157623 2.054588 1.099433 3.157625 3.666444 8 H 2.249319 3.127651 3.117750 1.106805 2.461934 9 O 2.385629 2.315702 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371799 2.543824 2.217091 11 H 2.200608 2.798135 3.955194 3.513849 2.514456 12 C 2.543823 3.492062 3.371782 1.553766 3.365746 13 H 3.513849 4.357438 3.955166 2.200608 4.264383 14 C 2.448817 3.750728 4.480467 2.843743 2.809163 15 H 3.268206 4.548864 5.439960 3.841427 3.359110 16 C 2.843749 4.144357 4.480461 2.448812 3.345958 17 H 3.841442 5.172200 5.439957 3.268206 4.210207 18 C 2.531848 2.927142 3.273771 2.969054 3.509820 19 H 3.492999 3.935047 4.345780 3.976450 4.361227 20 H 2.778695 2.589555 2.842234 3.369820 3.761827 21 C 2.969044 3.484809 3.273755 2.531852 4.015026 22 H 3.976444 4.566568 4.345762 3.493002 4.972767 23 H 3.369802 3.479870 2.842204 2.778700 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879955 3.666462 0.000000 9 O 2.082093 2.054587 2.020158 0.000000 10 C 3.506489 4.343321 3.365736 3.492080 0.000000 11 H 4.072496 4.815175 4.264370 4.357458 1.107138 12 C 3.506458 4.343311 2.217090 2.482487 2.604750 13 H 4.072446 4.815158 2.514463 2.798128 3.711643 14 C 4.684087 5.456044 3.345933 4.144362 1.517750 15 H 5.658750 6.379158 4.210170 5.172196 2.249805 16 C 4.684075 5.456041 2.809144 3.750727 2.408161 17 H 5.658737 6.379159 3.359094 4.548863 3.446373 18 C 2.919417 4.348360 4.015030 3.484846 1.550704 19 H 3.887252 5.406557 4.972764 4.566605 2.183280 20 H 2.276688 3.824112 4.460550 3.479922 2.180668 21 C 2.919390 4.348349 3.509824 2.927165 2.535115 22 H 3.887219 5.406542 4.361228 3.935066 3.287238 23 H 2.276634 3.824089 3.761839 2.589582 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818327 1.107139 0.000000 14 C 2.202316 2.408160 3.364012 0.000000 15 H 2.479743 3.446366 4.330956 1.078196 0.000000 16 C 3.364011 1.517750 2.202317 1.342037 2.161989 17 H 4.330962 2.249811 2.479748 2.161995 2.616691 18 C 2.200364 2.535117 3.504544 2.472537 3.289220 19 H 2.513255 3.287235 4.181854 2.762387 3.313081 20 H 2.525046 3.291451 4.197583 3.436695 4.219937 21 C 3.504543 1.550704 2.200364 2.861076 3.854808 22 H 4.181858 2.183279 2.513252 3.277557 4.128371 23 H 4.197577 2.180668 2.525048 3.865564 4.890199 16 17 18 19 20 16 C 0.000000 17 H 1.078203 0.000000 18 C 2.861074 3.854812 0.000000 19 H 3.277550 4.128367 1.103597 0.000000 20 H 3.865565 4.890206 1.104794 1.769667 0.000000 21 C 2.472538 3.289227 1.544151 2.190457 2.196344 22 H 2.762390 3.313089 2.190457 2.318539 2.922694 23 H 3.436695 4.219944 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949335 1.1847375 1.0819969 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694268115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530467 A.U. after 5 cycles NFock= 4 Conv=0.44D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000168 0.000000478 -0.000004013 2 8 -0.000004925 -0.000003052 -0.000012725 3 6 0.000018170 0.000000091 0.000019046 4 6 0.000000125 -0.000000516 -0.000003968 5 1 0.000000209 -0.000000026 -0.000000075 6 1 0.000005118 0.000000020 0.000001066 7 1 0.000000559 0.000000002 0.000005052 8 1 0.000000192 0.000000023 -0.000000054 9 8 -0.000004832 0.000003118 -0.000012311 10 6 -0.000001730 0.000001287 -0.000000187 11 1 -0.000000185 -0.000001257 0.000000007 12 6 -0.000001437 -0.000001479 -0.000000415 13 1 -0.000000174 0.000001449 -0.000000010 14 6 0.000008588 0.000007935 -0.000000771 15 1 -0.000008787 -0.000007465 0.000005010 16 6 0.000010861 -0.000010135 -0.000001972 17 1 -0.000011446 0.000009724 0.000006375 18 6 -0.000004580 0.000000369 0.000000498 19 1 -0.000000842 -0.000000236 -0.000000255 20 1 0.000000134 -0.000000123 -0.000000254 21 6 -0.000004491 -0.000000479 0.000000402 22 1 -0.000000773 0.000000201 -0.000000224 23 1 0.000000078 0.000000073 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019046 RMS 0.000005385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000446923 Magnitude of analytic gradient = 0.0000447350 Magnitude of difference = 0.0000001475 Angle between gradients (degrees)= 0.1809 Pt 20 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904651714 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822421 2 8 0 -1.655816 1.157830 -0.204322 3 6 0 -2.267271 -0.000082 0.391374 4 6 0 -0.407244 -0.778689 -0.822537 5 1 0 -0.460418 1.231092 -1.831192 6 1 0 -2.077302 -0.000171 1.473918 7 1 0 -3.326271 -0.000075 0.095956 8 1 0 -0.460347 -1.230841 -1.831376 9 8 0 -1.655778 -1.157872 -0.204521 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840899 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409143 -0.031187 14 6 0 2.034253 0.671101 -0.667398 15 1 0 2.808743 1.308468 -1.062930 16 6 0 2.034277 -0.670936 -0.667485 17 1 0 2.808788 -1.308223 -1.063098 18 6 0 0.737895 0.771998 1.435628 19 1 0 1.593308 1.159164 2.015538 20 1 0 -0.173715 1.166653 1.919140 21 6 0 0.737916 -0.772154 1.435524 22 1 0 1.593336 -1.159375 2.015388 23 1 0 -0.173685 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353619 1.438573 0.000000 4 C 1.557482 2.385630 2.353617 0.000000 5 H 1.106805 2.020161 3.117741 2.249318 0.000000 6 H 2.944306 2.082092 1.099085 2.944297 3.879957 7 H 3.157622 2.054588 1.099433 3.157624 3.666440 8 H 2.249319 3.127652 3.117750 1.106805 2.461934 9 O 2.385629 2.315702 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371801 2.543824 2.217091 11 H 2.200608 2.798135 3.955196 3.513849 2.514456 12 C 2.543823 3.492062 3.371784 1.553766 3.365747 13 H 3.513848 4.357437 3.955168 2.200608 4.264383 14 C 2.448816 3.750727 4.480468 2.843742 2.809162 15 H 3.268209 4.548867 5.439965 3.841430 3.359111 16 C 2.843749 4.144357 4.480463 2.448812 3.345958 17 H 3.841437 5.172196 5.439954 3.268201 4.210202 18 C 2.531848 2.927141 3.273774 2.969054 3.509820 19 H 3.492999 3.935047 4.345784 3.976450 4.361227 20 H 2.778695 2.589555 2.842238 3.369820 3.761827 21 C 2.969044 3.484808 3.273758 2.531852 4.015026 22 H 3.976444 4.566568 4.345765 3.493002 4.972768 23 H 3.369801 3.479869 2.842207 2.778699 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879956 3.666459 0.000000 9 O 2.082093 2.054587 2.020158 0.000000 10 C 3.506494 4.343322 3.365735 3.492080 0.000000 11 H 4.072501 4.815176 4.264370 4.357458 1.107139 12 C 3.506463 4.343312 2.217090 2.482487 2.604750 13 H 4.072450 4.815158 2.514463 2.798128 3.711643 14 C 4.684092 5.456043 3.345931 4.144361 1.517750 15 H 5.658760 6.379161 4.210172 5.172200 2.249809 16 C 4.684081 5.456041 2.809143 3.750727 2.408161 17 H 5.658738 6.379154 3.359089 4.548858 3.446369 18 C 2.919425 4.348364 4.015029 3.484847 1.550704 19 H 3.887260 5.406561 4.972763 4.566605 2.183280 20 H 2.276696 3.824117 4.460550 3.479923 2.180668 21 C 2.919397 4.348352 3.509824 2.927166 2.535115 22 H 3.887226 5.406546 4.361228 3.935066 3.287238 23 H 2.276640 3.824094 3.761839 2.589582 3.291445 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818327 1.107139 0.000000 14 C 2.202316 2.408160 3.364011 0.000000 15 H 2.479745 3.446370 4.330961 1.078201 0.000000 16 C 3.364011 1.517750 2.202317 1.342037 2.161993 17 H 4.330958 2.249807 2.479745 2.161991 2.616691 18 C 2.200364 2.535116 3.504544 2.472537 3.289225 19 H 2.513255 3.287235 4.181854 2.762387 3.313086 20 H 2.525046 3.291451 4.197582 3.436695 4.219941 21 C 3.504543 1.550704 2.200363 2.861076 3.854813 22 H 4.181858 2.183279 2.513251 3.277558 4.128377 23 H 4.197577 2.180668 2.525048 3.865564 4.890205 16 17 18 19 20 16 C 0.000000 17 H 1.078198 0.000000 18 C 2.861075 3.854808 0.000000 19 H 3.277550 4.128365 1.103597 0.000000 20 H 3.865565 4.890202 1.104794 1.769666 0.000000 21 C 2.472538 3.289224 1.544151 2.190457 2.196344 22 H 2.762391 3.313088 2.190457 2.318539 2.922694 23 H 3.436696 4.219942 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949335 1.1847372 1.0819966 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694073452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530090 A.U. after 5 cycles NFock= 4 Conv=0.28D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000147 0.000000479 -0.000004035 2 8 -0.000004923 -0.000003040 -0.000012752 3 6 0.000018214 0.000000083 0.000019095 4 6 0.000000123 -0.000000510 -0.000003981 5 1 0.000000214 -0.000000032 -0.000000069 6 1 0.000005126 0.000000019 0.000001082 7 1 0.000000545 0.000000000 0.000005058 8 1 0.000000195 0.000000022 -0.000000065 9 8 -0.000004828 0.000003118 -0.000012309 10 6 -0.000001584 0.000001401 -0.000000285 11 1 -0.000000187 -0.000001390 0.000000007 12 6 -0.000001601 -0.000001381 -0.000000335 13 1 -0.000000176 0.000001318 -0.000000009 14 6 0.000010143 0.000009533 -0.000001616 15 1 -0.000010615 -0.000009034 0.000006028 16 6 0.000009362 -0.000008646 -0.000001302 17 1 -0.000009670 0.000008255 0.000005542 18 6 -0.000004586 0.000000323 0.000000445 19 1 -0.000000788 -0.000000211 -0.000000214 20 1 0.000000072 -0.000000098 -0.000000222 21 6 -0.000004498 -0.000000499 0.000000410 22 1 -0.000000791 0.000000211 -0.000000237 23 1 0.000000106 0.000000081 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019095 RMS 0.000005388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000447540 Magnitude of analytic gradient = 0.0000447546 Magnitude of difference = 0.0000000777 Angle between gradients (degrees)= 0.0995 Pt 20 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904474251 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204325 3 6 0 -2.267266 -0.000082 0.391380 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460418 1.231093 -1.831193 6 1 0 -2.077284 -0.000171 1.473921 7 1 0 -3.326270 -0.000075 0.095973 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655779 -1.157871 -0.204523 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409143 -0.031188 14 6 0 2.034253 0.671101 -0.667397 15 1 0 2.808743 1.308468 -1.062928 16 6 0 2.034277 -0.670936 -0.667484 17 1 0 2.808789 -1.308223 -1.063097 18 6 0 0.737893 0.771998 1.435628 19 1 0 1.593307 1.159164 2.015539 20 1 0 -0.173717 1.166653 1.919140 21 6 0 0.737915 -0.772154 1.435524 22 1 0 1.593335 -1.159374 2.015388 23 1 0 -0.173686 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106805 2.020160 3.117743 2.249319 0.000000 6 H 2.944300 2.082093 1.099086 2.944291 3.879955 7 H 3.157626 2.054588 1.099433 3.157628 3.666449 8 H 2.249319 3.127651 3.117752 1.106805 2.461934 9 O 2.385629 2.315701 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371796 2.543824 2.217091 11 H 2.200608 2.798136 3.955192 3.513849 2.514456 12 C 2.543823 3.492062 3.371779 1.553766 3.365747 13 H 3.513848 4.357437 3.955164 2.200608 4.264383 14 C 2.448817 3.750728 4.480464 2.843742 2.809162 15 H 3.268209 4.548867 5.439962 3.841430 3.359111 16 C 2.843749 4.144358 4.480459 2.448812 3.345958 17 H 3.841437 5.172196 5.439951 3.268201 4.210202 18 C 2.531848 2.927143 3.273766 2.969054 3.509820 19 H 3.492999 3.935049 4.345776 3.976451 4.361227 20 H 2.778696 2.589557 2.842230 3.369821 3.761828 21 C 2.969044 3.484809 3.273751 2.531852 4.015027 22 H 3.976444 4.566569 4.345756 3.493002 4.972767 23 H 3.369802 3.479870 2.842200 2.778700 4.460535 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879953 3.666467 0.000000 9 O 2.082094 2.054587 2.020158 0.000000 10 C 3.506481 4.343320 3.365736 3.492080 0.000000 11 H 4.072489 4.815174 4.264370 4.357458 1.107139 12 C 3.506450 4.343310 2.217090 2.482487 2.604750 13 H 4.072439 4.815157 2.514463 2.798129 3.711643 14 C 4.684078 5.456044 3.345932 4.144361 1.517750 15 H 5.658745 6.379163 4.210172 5.172200 2.249809 16 C 4.684066 5.456041 2.809144 3.750727 2.408161 17 H 5.658725 6.379156 3.359090 4.548859 3.446369 18 C 2.919406 4.348355 4.015030 3.484847 1.550704 19 H 3.887241 5.406552 4.972764 4.566606 2.183280 20 H 2.276679 3.824106 4.460551 3.479924 2.180668 21 C 2.919379 4.348344 3.509824 2.927167 2.535115 22 H 3.887207 5.406536 4.361228 3.935067 3.287237 23 H 2.276624 3.824083 3.761839 2.589584 3.291445 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818327 1.107138 0.000000 14 C 2.202316 2.408160 3.364011 0.000000 15 H 2.479745 3.446370 4.330960 1.078201 0.000000 16 C 3.364011 1.517750 2.202317 1.342037 2.161993 17 H 4.330959 2.249808 2.479746 2.161992 2.616691 18 C 2.200364 2.535116 3.504544 2.472537 3.289225 19 H 2.513255 3.287235 4.181854 2.762387 3.313085 20 H 2.525046 3.291452 4.197583 3.436695 4.219941 21 C 3.504543 1.550704 2.200363 2.861076 3.854813 22 H 4.181858 2.183279 2.513251 3.277557 4.128376 23 H 4.197577 2.180668 2.525047 3.865563 4.890204 16 17 18 19 20 16 C 0.000000 17 H 1.078198 0.000000 18 C 2.861074 3.854808 0.000000 19 H 3.277550 4.128364 1.103597 0.000000 20 H 3.865565 4.890203 1.104794 1.769667 0.000000 21 C 2.472538 3.289224 1.544151 2.190457 2.196345 22 H 2.762390 3.313087 2.190456 2.318539 2.922694 23 H 3.436695 4.219941 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103596 0.000000 23 H 1.104793 1.769665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949329 1.1847379 1.0819975 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694451121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671531034 A.U. after 5 cycles NFock= 4 Conv=0.46D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000132 0.000000481 -0.000004021 2 8 -0.000004950 -0.000003120 -0.000012598 3 6 0.000018100 0.000000088 0.000018966 4 6 0.000000111 -0.000000511 -0.000003963 5 1 0.000000215 -0.000000034 -0.000000069 6 1 0.000005078 0.000000021 0.000000914 7 1 0.000000710 0.000000002 0.000005066 8 1 0.000000198 0.000000026 -0.000000063 9 8 -0.000004857 0.000003188 -0.000012173 10 6 -0.000001582 0.000001406 -0.000000245 11 1 -0.000000185 -0.000001403 0.000000007 12 6 -0.000001575 -0.000001366 -0.000000369 13 1 -0.000000174 0.000001294 -0.000000011 14 6 0.000010094 0.000009486 -0.000001625 15 1 -0.000010566 -0.000008990 0.000005999 16 6 0.000009447 -0.000008723 -0.000001348 17 1 -0.000009770 0.000008332 0.000005579 18 6 -0.000004552 0.000000501 0.000000632 19 1 -0.000000979 -0.000000297 -0.000000346 20 1 0.000000264 -0.000000178 -0.000000320 21 6 -0.000004474 -0.000000314 0.000000205 22 1 -0.000000574 0.000000116 -0.000000094 23 1 -0.000000108 -0.000000005 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018966 RMS 0.000005370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000446451 Magnitude of analytic gradient = 0.0000446053 Magnitude of difference = 0.0000002334 Angle between gradients (degrees)= 0.2953 Pt 20 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904972204 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822423 2 8 0 -1.655818 1.157829 -0.204326 3 6 0 -2.267263 -0.000082 0.391383 4 6 0 -0.407244 -0.778689 -0.822539 5 1 0 -0.460417 1.231092 -1.831193 6 1 0 -2.077275 -0.000171 1.473923 7 1 0 -3.326268 -0.000075 0.095982 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655780 -1.157871 -0.204525 10 6 0 0.815551 1.302395 -0.019478 11 1 0 0.840898 2.409179 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840978 -2.409139 -0.031187 14 6 0 2.034256 0.671105 -0.667398 15 1 0 2.808698 1.308431 -1.062904 16 6 0 2.034279 -0.670938 -0.667484 17 1 0 2.808765 -1.308203 -1.063083 18 6 0 0.737893 0.771998 1.435628 19 1 0 1.593305 1.159164 2.015538 20 1 0 -0.173716 1.166653 1.919140 21 6 0 0.737914 -0.772154 1.435524 22 1 0 1.593334 -1.159374 2.015387 23 1 0 -0.173686 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385629 2.353616 0.000000 5 H 1.106804 2.020160 3.117744 2.249318 0.000000 6 H 2.944296 2.082093 1.099086 2.944288 3.879952 7 H 3.157627 2.054588 1.099433 3.157629 3.666453 8 H 2.249319 3.127650 3.117752 1.106804 2.461934 9 O 2.385629 2.315700 1.438573 1.443801 3.127633 10 C 1.553766 2.482485 3.371794 2.543825 2.217090 11 H 2.200604 2.798134 3.955186 3.513844 2.514454 12 C 2.543824 3.492062 3.371777 1.553766 3.365746 13 H 3.513845 4.357434 3.955160 2.200605 4.264380 14 C 2.448820 3.750731 4.480467 2.843747 2.809164 15 H 3.268157 4.548818 5.439903 3.841371 3.359072 16 C 2.843752 4.144360 4.480459 2.448814 3.345960 17 H 3.841406 5.172164 5.439918 3.268174 4.210174 18 C 2.531848 2.927143 3.273762 2.969055 3.509819 19 H 3.492999 3.935048 4.345771 3.976450 4.361226 20 H 2.778696 2.589558 2.842227 3.369821 3.761827 21 C 2.969045 3.484809 3.273747 2.531853 4.015026 22 H 3.976444 4.566568 4.345752 3.493001 4.972766 23 H 3.369802 3.479871 2.842196 2.778700 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879951 3.666471 0.000000 9 O 2.082094 2.054587 2.020157 0.000000 10 C 3.506474 4.343319 3.365735 3.492080 0.000000 11 H 4.072480 4.815171 4.264365 4.357453 1.107133 12 C 3.506443 4.343309 2.217090 2.482488 2.604751 13 H 4.072430 4.815154 2.514461 2.798128 3.711640 14 C 4.684075 5.456048 3.345936 4.144366 1.517752 15 H 5.658681 6.379108 4.210119 5.172139 2.249758 16 C 4.684062 5.456043 2.809144 3.750730 2.408164 17 H 5.658687 6.379127 3.359069 4.548833 3.446336 18 C 2.919397 4.348351 4.015029 3.484847 1.550704 19 H 3.887231 5.406546 4.972762 4.566606 2.183279 20 H 2.276671 3.824100 4.460550 3.479924 2.180668 21 C 2.919370 4.348339 3.509824 2.927167 2.535115 22 H 3.887198 5.406531 4.361227 3.935067 3.287237 23 H 2.276616 3.824078 3.761839 2.589585 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711638 0.000000 13 H 4.818318 1.107135 0.000000 14 C 2.202312 2.408165 3.364012 0.000000 15 H 2.479715 3.446309 4.330899 1.078133 0.000000 16 C 3.364009 1.517751 2.202314 1.342042 2.161939 17 H 4.330923 2.249781 2.479729 2.161964 2.616633 18 C 2.200360 2.535117 3.504541 2.472540 3.289173 19 H 2.513252 3.287235 4.181850 2.762388 3.313045 20 H 2.525043 3.291451 4.197579 3.436697 4.219891 21 C 3.504539 1.550704 2.200361 2.861080 3.854754 22 H 4.181853 2.183278 2.513249 3.277560 4.128323 23 H 4.197573 2.180668 2.525045 3.865568 4.890143 16 17 18 19 20 16 C 0.000000 17 H 1.078162 0.000000 18 C 2.861077 3.854777 0.000000 19 H 3.277551 4.128335 1.103596 0.000000 20 H 3.865567 4.890170 1.104793 1.769665 0.000000 21 C 2.472540 3.289196 1.544152 2.190457 2.196344 22 H 2.762391 3.313066 2.190456 2.318538 2.922693 23 H 3.436696 4.219914 2.196343 2.922696 2.333552 21 22 23 21 C 0.000000 22 H 1.103596 0.000000 23 H 1.104793 1.769664 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949337 1.1847387 1.0819984 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697202917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671531502 A.U. after 5 cycles NFock= 4 Conv=0.65D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000285 0.000000142 -0.000003600 2 8 -0.000004820 -0.000003072 -0.000012598 3 6 0.000018114 0.000000099 0.000018952 4 6 0.000000186 -0.000000205 -0.000003589 5 1 0.000000195 0.000000169 -0.000000508 6 1 0.000005069 0.000000019 0.000001000 7 1 0.000000542 0.000000001 0.000005005 8 1 0.000000178 -0.000000155 -0.000000449 9 8 -0.000004716 0.000003129 -0.000012176 10 6 -0.000003041 -0.000001518 0.000000483 11 1 -0.000000183 0.000001477 0.000000019 12 6 -0.000002083 0.000000847 -0.000000132 13 1 -0.000000165 -0.000000683 -0.000000004 14 6 -0.000013156 -0.000012330 0.000010270 15 1 0.000014272 0.000011946 -0.000006708 16 6 -0.000004135 0.000003251 0.000005625 17 1 0.000003580 -0.000002921 -0.000001250 18 6 -0.000004370 -0.000000031 -0.000000061 19 1 -0.000000529 -0.000000096 -0.000000030 20 1 -0.000000208 0.000000033 -0.000000095 21 6 -0.000004263 0.000000009 -0.000000224 22 1 -0.000000365 0.000000024 0.000000061 23 1 -0.000000385 -0.000000134 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018952 RMS 0.000005516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000458350 Magnitude of analytic gradient = 0.0000458189 Magnitude of difference = 0.0000001694 Angle between gradients (degrees)= 0.2108 Pt 20 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.905208048 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407277 0.778793 -0.822423 2 8 0 -1.655817 1.157830 -0.204325 3 6 0 -2.267267 -0.000082 0.391378 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460417 1.231093 -1.831193 6 1 0 -2.077287 -0.000171 1.473920 7 1 0 -3.326269 -0.000075 0.095969 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655779 -1.157871 -0.204523 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840978 -2.409143 -0.031188 14 6 0 2.034254 0.671101 -0.667396 15 1 0 2.808743 1.308467 -1.062923 16 6 0 2.034278 -0.670936 -0.667483 17 1 0 2.808791 -1.308224 -1.063095 18 6 0 0.737893 0.771997 1.435628 19 1 0 1.593306 1.159164 2.015539 20 1 0 -0.173717 1.166653 1.919139 21 6 0 0.737914 -0.772154 1.435524 22 1 0 1.593334 -1.159375 2.015388 23 1 0 -0.173687 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106805 2.020161 3.117743 2.249319 0.000000 6 H 2.944301 2.082092 1.099085 2.944292 3.879955 7 H 3.157625 2.054588 1.099433 3.157627 3.666447 8 H 2.249319 3.127651 3.117751 1.106805 2.461934 9 O 2.385629 2.315701 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371796 2.543824 2.217091 11 H 2.200608 2.798135 3.955192 3.513849 2.514456 12 C 2.543823 3.492061 3.371780 1.553766 3.365747 13 H 3.513848 4.357437 3.955164 2.200608 4.264383 14 C 2.448817 3.750728 4.480465 2.843743 2.809163 15 H 3.268208 4.548866 5.439961 3.841429 3.359112 16 C 2.843749 4.144357 4.480459 2.448812 3.345958 17 H 3.841440 5.172198 5.439953 3.268204 4.210205 18 C 2.531848 2.927142 3.273767 2.969054 3.509820 19 H 3.492999 3.935047 4.345776 3.976450 4.361227 20 H 2.778695 2.589556 2.842231 3.369820 3.761827 21 C 2.969044 3.484809 3.273751 2.531852 4.015026 22 H 3.976444 4.566568 4.345758 3.493002 4.972767 23 H 3.369802 3.479870 2.842201 2.778700 4.460535 6 7 8 9 10 6 H 0.000000 7 H 1.859759 0.000000 8 H 3.879953 3.666465 0.000000 9 O 2.082093 2.054587 2.020158 0.000000 10 C 3.506483 4.343320 3.365736 3.492080 0.000000 11 H 4.072491 4.815174 4.264370 4.357457 1.107138 12 C 3.506452 4.343310 2.217090 2.482487 2.604750 13 H 4.072441 4.815157 2.514463 2.798129 3.711643 14 C 4.684080 5.456043 3.345933 4.144362 1.517750 15 H 5.658746 6.379161 4.210173 5.172199 2.249807 16 C 4.684069 5.456040 2.809144 3.750727 2.408161 17 H 5.658729 6.379158 3.359093 4.548861 3.446371 18 C 2.919409 4.348356 4.015030 3.484846 1.550704 19 H 3.887243 5.406552 4.972763 4.566605 2.183279 20 H 2.276681 3.824107 4.460550 3.479923 2.180668 21 C 2.919382 4.348345 3.509824 2.927166 2.535115 22 H 3.887211 5.406537 4.361228 3.935066 3.287237 23 H 2.276627 3.824084 3.761839 2.589583 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818327 1.107139 0.000000 14 C 2.202316 2.408160 3.364011 0.000000 15 H 2.479744 3.446368 4.330959 1.078198 0.000000 16 C 3.364011 1.517750 2.202317 1.342037 2.161991 17 H 4.330960 2.249809 2.479747 2.161993 2.616691 18 C 2.200364 2.535117 3.504544 2.472537 3.289222 19 H 2.513255 3.287235 4.181854 2.762386 3.313082 20 H 2.525046 3.291451 4.197583 3.436694 4.219938 21 C 3.504543 1.550704 2.200363 2.861076 3.854810 22 H 4.181858 2.183279 2.513251 3.277557 4.128373 23 H 4.197577 2.180668 2.525048 3.865563 4.890201 16 17 18 19 20 16 C 0.000000 17 H 1.078201 0.000000 18 C 2.861074 3.854810 0.000000 19 H 3.277549 4.128365 1.103597 0.000000 20 H 3.865564 4.890204 1.104794 1.769666 0.000000 21 C 2.472538 3.289225 1.544151 2.190457 2.196344 22 H 2.762390 3.313088 2.190456 2.318539 2.922694 23 H 3.436695 4.219942 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104793 1.769665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949333 1.1847379 1.0819973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694498728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530886 A.U. after 5 cycles NFock= 4 Conv=0.72D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000172 0.000000478 -0.000003995 2 8 -0.000004897 -0.000003009 -0.000012729 3 6 0.000018122 0.000000092 0.000019009 4 6 0.000000134 -0.000000511 -0.000003945 5 1 0.000000207 -0.000000028 -0.000000072 6 1 0.000005110 0.000000018 0.000001123 7 1 0.000000497 0.000000002 0.000005025 8 1 0.000000191 0.000000019 -0.000000058 9 8 -0.000004799 0.000003078 -0.000012309 10 6 -0.000001629 0.000001323 -0.000000249 11 1 -0.000000183 -0.000001303 0.000000006 12 6 -0.000001504 -0.000001412 -0.000000392 13 1 -0.000000174 0.000001362 -0.000000009 14 6 0.000009462 0.000008814 -0.000001225 15 1 -0.000009820 -0.000008330 0.000005523 16 6 0.000010169 -0.000009417 -0.000001645 17 1 -0.000010610 0.000009026 0.000005964 18 6 -0.000004574 0.000000280 0.000000366 19 1 -0.000000705 -0.000000178 -0.000000163 20 1 0.000000001 -0.000000070 -0.000000184 21 6 -0.000004484 -0.000000440 0.000000315 22 1 -0.000000690 0.000000165 -0.000000171 23 1 0.000000006 0.000000041 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019009 RMS 0.000005382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000446315 Magnitude of analytic gradient = 0.0000447047 Magnitude of difference = 0.0000002204 Angle between gradients (degrees)= 0.2667 Pt 20 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904865243 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204323 3 6 0 -2.267269 -0.000082 0.391377 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460418 1.231092 -1.831192 6 1 0 -2.077293 -0.000171 1.473919 7 1 0 -3.326270 -0.000075 0.095964 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655779 -1.157872 -0.204522 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409143 -0.031187 14 6 0 2.034253 0.671101 -0.667397 15 1 0 2.808743 1.308468 -1.062929 16 6 0 2.034277 -0.670936 -0.667484 17 1 0 2.808788 -1.308223 -1.063098 18 6 0 0.737894 0.771998 1.435628 19 1 0 1.593308 1.159165 2.015539 20 1 0 -0.173716 1.166653 1.919140 21 6 0 0.737915 -0.772154 1.435524 22 1 0 1.593336 -1.159375 2.015388 23 1 0 -0.173686 -1.166899 1.918980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353619 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106805 2.020161 3.117742 2.249318 0.000000 6 H 2.944303 2.082092 1.099085 2.944294 3.879956 7 H 3.157624 2.054588 1.099433 3.157626 3.666445 8 H 2.249319 3.127651 3.117751 1.106805 2.461934 9 O 2.385629 2.315702 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371798 2.543824 2.217091 11 H 2.200608 2.798135 3.955194 3.513849 2.514456 12 C 2.543823 3.492062 3.371781 1.553766 3.365747 13 H 3.513848 4.357437 3.955166 2.200608 4.264383 14 C 2.448816 3.750728 4.480466 2.843742 2.809162 15 H 3.268209 4.548867 5.439964 3.841430 3.359111 16 C 2.843749 4.144357 4.480461 2.448812 3.345958 17 H 3.841437 5.172196 5.439952 3.268201 4.210202 18 C 2.531848 2.927142 3.273770 2.969054 3.509820 19 H 3.492999 3.935048 4.345780 3.976451 4.361227 20 H 2.778695 2.589556 2.842234 3.369820 3.761827 21 C 2.969044 3.484809 3.273755 2.531852 4.015026 22 H 3.976445 4.566569 4.345761 3.493002 4.972768 23 H 3.369802 3.479870 2.842203 2.778700 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879954 3.666463 0.000000 9 O 2.082093 2.054587 2.020158 0.000000 10 C 3.506488 4.343321 3.365735 3.492080 0.000000 11 H 4.072495 4.815175 4.264370 4.357458 1.107139 12 C 3.506457 4.343311 2.217090 2.482487 2.604750 13 H 4.072444 4.815157 2.514463 2.798129 3.711643 14 C 4.684085 5.456043 3.345932 4.144361 1.517750 15 H 5.658753 6.379162 4.210172 5.172200 2.249809 16 C 4.684074 5.456041 2.809143 3.750727 2.408161 17 H 5.658731 6.379155 3.359089 4.548859 3.446369 18 C 2.919416 4.348360 4.015030 3.484847 1.550704 19 H 3.887251 5.406557 4.972764 4.566606 2.183280 20 H 2.276688 3.824111 4.460551 3.479924 2.180668 21 C 2.919388 4.348348 3.509824 2.927166 2.535115 22 H 3.887217 5.406542 4.361229 3.935067 3.287238 23 H 2.276632 3.824088 3.761839 2.589583 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818327 1.107139 0.000000 14 C 2.202316 2.408160 3.364011 0.000000 15 H 2.479745 3.446370 4.330961 1.078201 0.000000 16 C 3.364011 1.517750 2.202317 1.342037 2.161993 17 H 4.330958 2.249807 2.479745 2.161991 2.616691 18 C 2.200364 2.535116 3.504544 2.472537 3.289225 19 H 2.513255 3.287235 4.181854 2.762387 3.313086 20 H 2.525046 3.291451 4.197583 3.436695 4.219942 21 C 3.504543 1.550704 2.200363 2.861076 3.854813 22 H 4.181858 2.183279 2.513251 3.277558 4.128377 23 H 4.197578 2.180668 2.525048 3.865564 4.890205 16 17 18 19 20 16 C 0.000000 17 H 1.078198 0.000000 18 C 2.861075 3.854808 0.000000 19 H 3.277550 4.128364 1.103597 0.000000 20 H 3.865565 4.890203 1.104794 1.769667 0.000000 21 C 2.472538 3.289224 1.544151 2.190457 2.196344 22 H 2.762391 3.313088 2.190457 2.318539 2.922694 23 H 3.436696 4.219942 2.196344 2.922698 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949332 1.1847375 1.0819970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694241401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530552 A.U. after 4 cycles NFock= 3 Conv=0.90D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000143 0.000000481 -0.000004029 2 8 -0.000004910 -0.000003039 -0.000012710 3 6 0.000018162 0.000000082 0.000019038 4 6 0.000000123 -0.000000513 -0.000003971 5 1 0.000000213 -0.000000032 -0.000000066 6 1 0.000005111 0.000000020 0.000001077 7 1 0.000000551 0.000000000 0.000005044 8 1 0.000000194 0.000000023 -0.000000062 9 8 -0.000004816 0.000003113 -0.000012273 10 6 -0.000001586 0.000001420 -0.000000266 11 1 -0.000000186 -0.000001413 0.000000007 12 6 -0.000001603 -0.000001392 -0.000000333 13 1 -0.000000176 0.000001331 -0.000000009 14 6 0.000010163 0.000009553 -0.000001632 15 1 -0.000010630 -0.000009052 0.000006051 16 6 0.000009340 -0.000008627 -0.000001307 17 1 -0.000009642 0.000008232 0.000005533 18 6 -0.000004565 0.000000449 0.000000633 19 1 -0.000000975 -0.000000293 -0.000000340 20 1 0.000000255 -0.000000173 -0.000000317 21 6 -0.000004479 -0.000000522 0.000000488 22 1 -0.000000863 0.000000243 -0.000000286 23 1 0.000000176 0.000000109 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019038 RMS 0.000005380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000446942 Magnitude of analytic gradient = 0.0000446911 Magnitude of difference = 0.0000000714 Angle between gradients (degrees)= 0.0914 Pt 20 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904712396 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204325 3 6 0 -2.267266 -0.000082 0.391379 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460417 1.231092 -1.831192 6 1 0 -2.077285 -0.000171 1.473921 7 1 0 -3.326269 -0.000075 0.095972 8 1 0 -0.460346 -1.230841 -1.831376 9 8 0 -1.655779 -1.157871 -0.204523 10 6 0 0.815551 1.302395 -0.019477 11 1 0 0.840898 2.409179 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409138 -0.031188 14 6 0 2.034256 0.671104 -0.667398 15 1 0 2.808707 1.308438 -1.062909 16 6 0 2.034280 -0.670939 -0.667485 17 1 0 2.808751 -1.308191 -1.063077 18 6 0 0.737893 0.771998 1.435628 19 1 0 1.593305 1.159164 2.015538 20 1 0 -0.173715 1.166652 1.919139 21 6 0 0.737914 -0.772154 1.435524 22 1 0 1.593334 -1.159374 2.015387 23 1 0 -0.173685 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106804 2.020160 3.117742 2.249318 0.000000 6 H 2.944300 2.082092 1.099086 2.944292 3.879954 7 H 3.157625 2.054588 1.099433 3.157627 3.666448 8 H 2.249318 3.127650 3.117751 1.106804 2.461933 9 O 2.385629 2.315701 1.438573 1.443801 3.127633 10 C 1.553766 2.482484 3.371796 2.543825 2.217090 11 H 2.200604 2.798133 3.955189 3.513845 2.514454 12 C 2.543824 3.492062 3.371780 1.553766 3.365746 13 H 3.513844 4.357433 3.955161 2.200604 4.264378 14 C 2.448819 3.750731 4.480468 2.843746 2.809164 15 H 3.268167 4.548827 5.439916 3.841383 3.359080 16 C 2.843753 4.144362 4.480463 2.448815 3.345961 17 H 3.841387 5.172145 5.439903 3.268158 4.210157 18 C 2.531848 2.927143 3.273767 2.969055 3.509819 19 H 3.492997 3.935046 4.345774 3.976449 4.361225 20 H 2.778695 2.589557 2.842231 3.369820 3.761826 21 C 2.969045 3.484809 3.273751 2.531853 4.015026 22 H 3.976443 4.566567 4.345756 3.493000 4.972765 23 H 3.369801 3.479870 2.842200 2.778699 4.460533 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879952 3.666466 0.000000 9 O 2.082093 2.054587 2.020157 0.000000 10 C 3.506482 4.343320 3.365735 3.492080 0.000000 11 H 4.072487 4.815172 4.264365 4.357454 1.107133 12 C 3.506451 4.343310 2.217090 2.482487 2.604751 13 H 4.072436 4.815154 2.514460 2.798127 3.711638 14 C 4.684082 5.456047 3.345935 4.144365 1.517752 15 H 5.658700 6.379118 4.210130 5.172151 2.249768 16 C 4.684071 5.456044 2.809145 3.750730 2.408165 17 H 5.658677 6.379109 3.359057 4.548818 3.446317 18 C 2.919408 4.348356 4.015029 3.484847 1.550704 19 H 3.887240 5.406550 4.972761 4.566604 2.183278 20 H 2.276681 3.824107 4.460549 3.479923 2.180666 21 C 2.919380 4.348344 3.509824 2.927166 2.535115 22 H 3.887207 5.406535 4.361226 3.935065 3.287236 23 H 2.276626 3.824084 3.761838 2.589584 3.291445 11 12 13 14 15 11 H 0.000000 12 C 3.711638 0.000000 13 H 4.818317 1.107133 0.000000 14 C 2.202312 2.408164 3.364010 0.000000 15 H 2.479720 3.446321 4.330909 1.078146 0.000000 16 C 3.364011 1.517752 2.202313 1.342043 2.161950 17 H 4.330905 2.249765 2.479719 2.161946 2.616629 18 C 2.200360 2.535117 3.504540 2.472540 3.289183 19 H 2.513251 3.287234 4.181848 2.762387 3.313053 20 H 2.525043 3.291450 4.197577 3.436696 4.219900 21 C 3.504539 1.550705 2.200360 2.861080 3.854765 22 H 4.181853 2.183278 2.513248 3.277559 4.128333 23 H 4.197572 2.180667 2.525044 3.865566 4.890154 16 17 18 19 20 16 C 0.000000 17 H 1.078141 0.000000 18 C 2.861079 3.854758 0.000000 19 H 3.277552 4.128319 1.103595 0.000000 20 H 3.865567 4.890150 1.104792 1.769663 0.000000 21 C 2.472541 3.289180 1.544152 2.190456 2.196343 22 H 2.762391 3.313054 2.190455 2.318538 2.922691 23 H 3.436696 4.219898 2.196343 2.922694 2.333551 21 22 23 21 C 0.000000 22 H 1.103595 0.000000 23 H 1.104792 1.769663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949341 1.1847383 1.0819979 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697253827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530979 A.U. after 5 cycles NFock= 4 Conv=0.54D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000245 0.000000126 -0.000003606 2 8 -0.000004810 -0.000003069 -0.000012642 3 6 0.000018185 0.000000086 0.000019032 4 6 0.000000232 -0.000000153 -0.000003544 5 1 0.000000199 0.000000174 -0.000000523 6 1 0.000005085 0.000000020 0.000000999 7 1 0.000000531 0.000000001 0.000005019 8 1 0.000000180 -0.000000185 -0.000000524 9 8 -0.000004721 0.000003142 -0.000012219 10 6 -0.000002596 -0.000001427 0.000000154 11 1 -0.000000177 0.000001295 0.000000014 12 6 -0.000002677 0.000001502 0.000000153 13 1 -0.000000167 -0.000001437 -0.000000001 14 6 -0.000009262 -0.000008236 0.000008302 15 1 0.000009423 0.000007867 -0.000004240 16 6 -0.000010787 0.000009894 0.000009043 17 1 0.000011270 -0.000009405 -0.000005196 18 6 -0.000004387 -0.000000434 -0.000000667 19 1 0.000000073 0.000000164 0.000000373 20 1 -0.000000819 0.000000283 0.000000224 21 6 -0.000004304 0.000000243 -0.000000692 22 1 0.000000053 -0.000000161 0.000000343 23 1 -0.000000769 -0.000000291 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019032 RMS 0.000005566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000462661 Magnitude of analytic gradient = 0.0000462383 Magnitude of difference = 0.0000001627 Angle between gradients (degrees)= 0.1986 Pt 20 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904934093 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407277 0.778793 -0.822424 2 8 0 -1.655818 1.157829 -0.204328 3 6 0 -2.267261 -0.000082 0.391384 4 6 0 -0.407244 -0.778689 -0.822540 5 1 0 -0.460417 1.231093 -1.831194 6 1 0 -2.077268 -0.000171 1.473924 7 1 0 -3.326268 -0.000075 0.095988 8 1 0 -0.460345 -1.230842 -1.831378 9 8 0 -1.655780 -1.157871 -0.204526 10 6 0 0.815550 1.302394 -0.019478 11 1 0 0.840897 2.409183 -0.030868 12 6 0 0.815594 -1.302356 -0.019651 13 1 0 0.840978 -2.409143 -0.031187 14 6 0 2.034254 0.671102 -0.667395 15 1 0 2.808733 1.308459 -1.062917 16 6 0 2.034277 -0.670935 -0.667481 17 1 0 2.808798 -1.308229 -1.063095 18 6 0 0.737892 0.771998 1.435628 19 1 0 1.593302 1.159163 2.015537 20 1 0 -0.173716 1.166653 1.919138 21 6 0 0.737913 -0.772154 1.435524 22 1 0 1.593333 -1.159374 2.015389 23 1 0 -0.173689 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438574 0.000000 4 C 1.557482 2.385629 2.353615 0.000000 5 H 1.106805 2.020160 3.117745 2.249319 0.000000 6 H 2.944294 2.082093 1.099086 2.944285 3.879951 7 H 3.157629 2.054588 1.099433 3.157631 3.666457 8 H 2.249319 3.127651 3.117754 1.106805 2.461934 9 O 2.385628 2.315700 1.438573 1.443801 3.127633 10 C 1.553766 2.482485 3.371791 2.543824 2.217091 11 H 2.200607 2.798136 3.955187 3.513848 2.514456 12 C 2.543823 3.492061 3.371774 1.553766 3.365747 13 H 3.513849 4.357437 3.955160 2.200608 4.264384 14 C 2.448818 3.750729 4.480462 2.843743 2.809164 15 H 3.268196 4.548855 5.439944 3.841416 3.359103 16 C 2.843749 4.144357 4.480454 2.448812 3.345958 17 H 3.841448 5.172207 5.439957 3.268211 4.210213 18 C 2.531849 2.927143 3.273759 2.969055 3.509820 19 H 3.492996 3.935046 4.345764 3.976447 4.361224 20 H 2.778695 2.589559 2.842224 3.369820 3.761827 21 C 2.969045 3.484809 3.273743 2.531853 4.015027 22 H 3.976445 4.566570 4.345749 3.493002 4.972768 23 H 3.369803 3.479871 2.842192 2.778701 4.460536 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879950 3.666475 0.000000 9 O 2.082094 2.054587 2.020158 0.000000 10 C 3.506468 4.343318 3.365736 3.492080 0.000000 11 H 4.072477 4.815172 4.264369 4.357456 1.107137 12 C 3.506437 4.343308 2.217090 2.482488 2.604750 13 H 4.072427 4.815155 2.514463 2.798130 3.711643 14 C 4.684065 5.456045 3.345934 4.144363 1.517751 15 H 5.658717 6.379150 4.210160 5.172185 2.249796 16 C 4.684052 5.456041 2.809144 3.750728 2.408160 17 H 5.658721 6.379167 3.359098 4.548869 3.446379 18 C 2.919389 4.348347 4.015030 3.484848 1.550704 19 H 3.887220 5.406539 4.972760 4.566603 2.183277 20 H 2.276665 3.824096 4.460550 3.479925 2.180666 21 C 2.919362 4.348336 3.509825 2.927167 2.535115 22 H 3.887190 5.406528 4.361229 3.935068 3.287238 23 H 2.276608 3.824072 3.761840 2.589585 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711641 0.000000 13 H 4.818326 1.107139 0.000000 14 C 2.202315 2.408161 3.364013 0.000000 15 H 2.479737 3.446354 4.330946 1.078183 0.000000 16 C 3.364009 1.517750 2.202317 1.342038 2.161979 17 H 4.330967 2.249816 2.479750 2.162001 2.616687 18 C 2.200363 2.535117 3.504545 2.472538 3.289210 19 H 2.513252 3.287232 4.181852 2.762384 3.313072 20 H 2.525043 3.291449 4.197581 3.436692 4.219924 21 C 3.504542 1.550704 2.200364 2.861076 3.854796 22 H 4.181857 2.183279 2.513252 3.277558 4.128361 23 H 4.197577 2.180669 2.525048 3.865565 4.890188 16 17 18 19 20 16 C 0.000000 17 H 1.078209 0.000000 18 C 2.861074 3.854817 0.000000 19 H 3.277546 4.128369 1.103593 0.000000 20 H 3.865561 4.890209 1.104790 1.769661 0.000000 21 C 2.472537 3.289231 1.544152 2.190454 2.196342 22 H 2.762390 3.313092 2.190457 2.318538 2.922692 23 H 3.436695 4.219949 2.196345 2.922695 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949328 1.1847386 1.0819984 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695200212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671531939 A.U. after 5 cycles NFock= 4 Conv=0.91D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000170 0.000000428 -0.000003926 2 8 -0.000004917 -0.000003109 -0.000012544 3 6 0.000017996 0.000000101 0.000018869 4 6 0.000000088 -0.000000498 -0.000003914 5 1 0.000000215 -0.000000004 -0.000000129 6 1 0.000005046 0.000000019 0.000000892 7 1 0.000000700 0.000000000 0.000005033 8 1 0.000000193 0.000000015 -0.000000083 9 8 -0.000004814 0.000003163 -0.000012110 10 6 -0.000002049 0.000000725 -0.000000243 11 1 -0.000000180 -0.000000586 0.000000004 12 6 -0.000001189 -0.000001498 -0.000000507 13 1 -0.000000169 0.000001555 -0.000000007 14 6 0.000004576 0.000003938 0.000001259 15 1 -0.000004185 -0.000003585 0.000002657 16 6 0.000012695 -0.000012110 -0.000002944 17 1 -0.000013813 0.000011712 0.000007564 18 6 -0.000004577 -0.000000806 -0.000001059 19 1 0.000000717 0.000000446 0.000000784 20 1 -0.000001375 0.000000496 0.000000520 21 6 -0.000004444 -0.000000767 0.000000449 22 1 -0.000000866 0.000000249 -0.000000291 23 1 0.000000179 0.000000117 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018869 RMS 0.000005345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000444085 Magnitude of analytic gradient = 0.0000443957 Magnitude of difference = 0.0000002687 Angle between gradients (degrees)= 0.3464 Pt 20 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 72 Maximum DWI gradient std dev = 0.905440639 at pt 889 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204323 3 6 0 -2.267269 -0.000082 0.391376 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460418 1.231093 -1.831192 6 1 0 -2.077295 -0.000171 1.473919 7 1 0 -3.326270 -0.000075 0.095962 8 1 0 -0.460347 -1.230841 -1.831377 9 8 0 -1.655779 -1.157872 -0.204521 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409143 -0.031188 14 6 0 2.034253 0.671101 -0.667397 15 1 0 2.808744 1.308469 -1.062928 16 6 0 2.034277 -0.670936 -0.667485 17 1 0 2.808787 -1.308222 -1.063098 18 6 0 0.737894 0.771997 1.435628 19 1 0 1.593307 1.159164 2.015539 20 1 0 -0.173716 1.166653 1.919140 21 6 0 0.737915 -0.772154 1.435524 22 1 0 1.593336 -1.159375 2.015388 23 1 0 -0.173686 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353619 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106805 2.020161 3.117742 2.249318 0.000000 6 H 2.944303 2.082092 1.099085 2.944295 3.879956 7 H 3.157623 2.054588 1.099433 3.157625 3.666444 8 H 2.249319 3.127651 3.117750 1.106805 2.461934 9 O 2.385629 2.315702 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371798 2.543824 2.217091 11 H 2.200608 2.798135 3.955194 3.513849 2.514457 12 C 2.543823 3.492062 3.371782 1.553766 3.365747 13 H 3.513848 4.357437 3.955166 2.200608 4.264383 14 C 2.448816 3.750727 4.480466 2.843742 2.809162 15 H 3.268210 4.548868 5.439965 3.841432 3.359112 16 C 2.843749 4.144357 4.480461 2.448812 3.345958 17 H 3.841435 5.172194 5.439951 3.268200 4.210200 18 C 2.531848 2.927142 3.273771 2.969054 3.509820 19 H 3.492999 3.935047 4.345780 3.976451 4.361227 20 H 2.778695 2.589555 2.842234 3.369820 3.761827 21 C 2.969044 3.484809 3.273755 2.531852 4.015026 22 H 3.976445 4.566569 4.345762 3.493002 4.972767 23 H 3.369802 3.479870 2.842204 2.778700 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859759 0.000000 8 H 3.879955 3.666461 0.000000 9 O 2.082092 2.054586 2.020158 0.000000 10 C 3.506489 4.343321 3.365736 3.492080 0.000000 11 H 4.072496 4.815175 4.264370 4.357458 1.107139 12 C 3.506458 4.343311 2.217090 2.482487 2.604750 13 H 4.072446 4.815157 2.514463 2.798128 3.711643 14 C 4.684086 5.456043 3.345932 4.144361 1.517750 15 H 5.658755 6.379163 4.210174 5.172201 2.249810 16 C 4.684075 5.456040 2.809143 3.750727 2.408161 17 H 5.658731 6.379153 3.359088 4.548857 3.446367 18 C 2.919417 4.348360 4.015030 3.484846 1.550704 19 H 3.887252 5.406556 4.972764 4.566605 2.183280 20 H 2.276688 3.824111 4.460550 3.479922 2.180668 21 C 2.919390 4.348348 3.509824 2.927165 2.535115 22 H 3.887219 5.406542 4.361229 3.935066 3.287238 23 H 2.276634 3.824089 3.761839 2.589582 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818327 1.107138 0.000000 14 C 2.202316 2.408160 3.364011 0.000000 15 H 2.479746 3.446372 4.330962 1.078202 0.000000 16 C 3.364012 1.517750 2.202317 1.342037 2.161994 17 H 4.330957 2.249806 2.479745 2.161990 2.616691 18 C 2.200364 2.535117 3.504544 2.472537 3.289226 19 H 2.513255 3.287235 4.181854 2.762387 3.313086 20 H 2.525046 3.291451 4.197582 3.436695 4.219942 21 C 3.504543 1.550704 2.200363 2.861076 3.854814 22 H 4.181858 2.183279 2.513251 3.277557 4.128378 23 H 4.197578 2.180668 2.525048 3.865564 4.890206 16 17 18 19 20 16 C 0.000000 17 H 1.078197 0.000000 18 C 2.861075 3.854807 0.000000 19 H 3.277550 4.128364 1.103597 0.000000 20 H 3.865565 4.890201 1.104794 1.769667 0.000000 21 C 2.472538 3.289223 1.544151 2.190457 2.196344 22 H 2.762391 3.313087 2.190457 2.318539 2.922694 23 H 3.436696 4.219941 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949333 1.1847376 1.0819970 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694317497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530464 A.U. after 5 cycles NFock= 4 Conv=0.81D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000163 0.000000480 -0.000004009 2 8 -0.000004869 -0.000002956 -0.000012791 3 6 0.000018165 0.000000090 0.000019063 4 6 0.000000148 -0.000000507 -0.000003949 5 1 0.000000204 -0.000000029 -0.000000063 6 1 0.000005131 0.000000019 0.000001226 7 1 0.000000392 0.000000002 0.000005013 8 1 0.000000189 0.000000016 -0.000000062 9 8 -0.000004775 0.000003028 -0.000012364 10 6 -0.000001529 0.000001433 -0.000000306 11 1 -0.000000185 -0.000001438 0.000000006 12 6 -0.000001642 -0.000001356 -0.000000325 13 1 -0.000000177 0.000001288 -0.000000008 14 6 0.000010579 0.000009984 -0.000001851 15 1 -0.000011140 -0.000009474 0.000006284 16 6 0.000008883 -0.000008152 -0.000001063 17 1 -0.000009087 0.000007770 0.000005263 18 6 -0.000004571 0.000000360 0.000000499 19 1 -0.000000838 -0.000000235 -0.000000251 20 1 0.000000124 -0.000000120 -0.000000246 21 6 -0.000004485 -0.000000488 0.000000407 22 1 -0.000000787 0.000000208 -0.000000236 23 1 0.000000107 0.000000080 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019063 RMS 0.000005386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000446614 Magnitude of analytic gradient = 0.0000447391 Magnitude of difference = 0.0000003623 Angle between gradients (degrees)= 0.4536 Pt 20 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904656584 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204324 3 6 0 -2.267267 -0.000082 0.391379 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460418 1.231092 -1.831193 6 1 0 -2.077288 -0.000171 1.473920 7 1 0 -3.326270 -0.000075 0.095969 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655779 -1.157872 -0.204523 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409183 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840979 -2.409143 -0.031187 14 6 0 2.034254 0.671102 -0.667397 15 1 0 2.808732 1.308460 -1.062923 16 6 0 2.034277 -0.670935 -0.667484 17 1 0 2.808796 -1.308228 -1.063100 18 6 0 0.737894 0.771998 1.435628 19 1 0 1.593307 1.159165 2.015539 20 1 0 -0.173717 1.166653 1.919140 21 6 0 0.737915 -0.772154 1.435524 22 1 0 1.593335 -1.159374 2.015388 23 1 0 -0.173686 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106805 2.020160 3.117743 2.249319 0.000000 6 H 2.944301 2.082092 1.099086 2.944292 3.879955 7 H 3.157625 2.054588 1.099433 3.157627 3.666447 8 H 2.249319 3.127651 3.117751 1.106805 2.461934 9 O 2.385629 2.315701 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371797 2.543824 2.217091 11 H 2.200607 2.798135 3.955192 3.513848 2.514456 12 C 2.543823 3.492062 3.371780 1.553766 3.365747 13 H 3.513849 4.357438 3.955165 2.200608 4.264384 14 C 2.448817 3.750729 4.480466 2.843743 2.809163 15 H 3.268197 4.548855 5.439949 3.841416 3.359102 16 C 2.843749 4.144357 4.480459 2.448811 3.345957 17 H 3.841447 5.172205 5.439960 3.268209 4.210210 18 C 2.531848 2.927142 3.273768 2.969054 3.509820 19 H 3.493000 3.935048 4.345778 3.976451 4.361227 20 H 2.778696 2.589556 2.842232 3.369821 3.761828 21 C 2.969044 3.484809 3.273752 2.531852 4.015026 22 H 3.976444 4.566569 4.345758 3.493002 4.972767 23 H 3.369802 3.479870 2.842201 2.778700 4.460535 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879954 3.666465 0.000000 9 O 2.082093 2.054587 2.020158 0.000000 10 C 3.506484 4.343321 3.365736 3.492080 0.000000 11 H 4.072491 4.815174 4.264370 4.357457 1.107138 12 C 3.506453 4.343311 2.217090 2.482487 2.604750 13 H 4.072441 4.815157 2.514463 2.798129 3.711643 14 C 4.684082 5.456045 3.345933 4.144362 1.517750 15 H 5.658735 6.379150 4.210160 5.172186 2.249797 16 C 4.684069 5.456040 2.809143 3.750727 2.408160 17 H 5.658736 6.379164 3.359096 4.548867 3.446378 18 C 2.919410 4.348357 4.015030 3.484847 1.550704 19 H 3.887245 5.406554 4.972764 4.566606 2.183280 20 H 2.276682 3.824108 4.460551 3.479924 2.180668 21 C 2.919383 4.348346 3.509824 2.927166 2.535115 22 H 3.887211 5.406539 4.361228 3.935067 3.287238 23 H 2.276627 3.824085 3.761839 2.589583 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711642 0.000000 13 H 4.818327 1.107139 0.000000 14 C 2.202315 2.408161 3.364012 0.000000 15 H 2.479738 3.446356 4.330947 1.078185 0.000000 16 C 3.364010 1.517750 2.202317 1.342037 2.161980 17 H 4.330967 2.249815 2.479750 2.162000 2.616688 18 C 2.200363 2.535116 3.504544 2.472538 3.289213 19 H 2.513255 3.287235 4.181855 2.762387 3.313076 20 H 2.525046 3.291452 4.197583 3.436696 4.219930 21 C 3.504543 1.550704 2.200364 2.861077 3.854799 22 H 4.181857 2.183279 2.513251 3.277558 4.128364 23 H 4.197577 2.180668 2.525048 3.865565 4.890190 16 17 18 19 20 16 C 0.000000 17 H 1.078209 0.000000 18 C 2.861074 3.854817 0.000000 19 H 3.277549 4.128373 1.103598 0.000000 20 H 3.865565 4.890212 1.104794 1.769667 0.000000 21 C 2.472538 3.289232 1.544151 2.190458 2.196345 22 H 2.762390 3.313094 2.190457 2.318539 2.922694 23 H 3.436695 4.219949 2.196344 2.922698 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104793 1.769666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949331 1.1847378 1.0819973 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694474815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530844 A.U. after 5 cycles NFock= 4 Conv=0.41D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000177 0.000000455 -0.000003994 2 8 -0.000004929 -0.000003087 -0.000012642 3 6 0.000018128 0.000000093 0.000018995 4 6 0.000000088 -0.000000510 -0.000003973 5 1 0.000000215 -0.000000018 -0.000000107 6 1 0.000005093 0.000000019 0.000000991 7 1 0.000000635 0.000000001 0.000005055 8 1 0.000000198 0.000000027 -0.000000059 9 8 -0.000004826 0.000003148 -0.000012217 10 6 -0.000002036 0.000001036 0.000000016 11 1 -0.000000189 -0.000000969 0.000000011 12 6 -0.000001230 -0.000001548 -0.000000538 13 1 -0.000000171 0.000001563 -0.000000013 14 6 0.000005119 0.000004524 0.000000915 15 1 -0.000004800 -0.000004131 0.000003050 16 6 0.000012514 -0.000011944 -0.000002904 17 1 -0.000013560 0.000011525 0.000007516 18 6 -0.000004555 0.000000527 0.000000687 19 1 -0.000001059 -0.000000329 -0.000000397 20 1 0.000000353 -0.000000212 -0.000000372 21 6 -0.000004459 -0.000000394 0.000000350 22 1 -0.000000717 0.000000179 -0.000000188 23 1 0.000000010 0.000000042 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018995 RMS 0.000005364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000445809 Magnitude of analytic gradient = 0.0000445575 Magnitude of difference = 0.0000001111 Angle between gradients (degrees)= 0.1396 Pt 20 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904867477 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822423 2 8 0 -1.655818 1.157830 -0.204326 3 6 0 -2.267265 -0.000082 0.391381 4 6 0 -0.407244 -0.778689 -0.822539 5 1 0 -0.460417 1.231093 -1.831193 6 1 0 -2.077279 -0.000171 1.473922 7 1 0 -3.326269 -0.000075 0.095977 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655780 -1.157871 -0.204524 10 6 0 0.815550 1.302394 -0.019477 11 1 0 0.840898 2.409184 -0.030868 12 6 0 0.815595 -1.302356 -0.019651 13 1 0 0.840978 -2.409142 -0.031188 14 6 0 2.034253 0.671101 -0.667396 15 1 0 2.808749 1.308474 -1.062930 16 6 0 2.034278 -0.670937 -0.667484 17 1 0 2.808778 -1.308214 -1.063091 18 6 0 0.737893 0.771997 1.435628 19 1 0 1.593305 1.159164 2.015539 20 1 0 -0.173716 1.166653 1.919139 21 6 0 0.737914 -0.772154 1.435524 22 1 0 1.593335 -1.159375 2.015388 23 1 0 -0.173687 -1.166900 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385629 2.353616 0.000000 5 H 1.106805 2.020160 3.117744 2.249319 0.000000 6 H 2.944298 2.082093 1.099086 2.944289 3.879954 7 H 3.157626 2.054588 1.099433 3.157629 3.666452 8 H 2.249319 3.127651 3.117752 1.106805 2.461934 9 O 2.385629 2.315701 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371795 2.543824 2.217091 11 H 2.200608 2.798136 3.955191 3.513849 2.514457 12 C 2.543824 3.492062 3.371778 1.553766 3.365747 13 H 3.513848 4.357437 3.955162 2.200607 4.264383 14 C 2.448816 3.750728 4.480463 2.843742 2.809162 15 H 3.268216 4.548874 5.439968 3.841438 3.359117 16 C 2.843750 4.144359 4.480459 2.448812 3.345959 17 H 3.841423 5.172182 5.439936 3.268189 4.210189 18 C 2.531848 2.927143 3.273764 2.969054 3.509820 19 H 3.492998 3.935048 4.345773 3.976450 4.361226 20 H 2.778696 2.589557 2.842228 3.369820 3.761827 21 C 2.969044 3.484809 3.273749 2.531853 4.015027 22 H 3.976444 4.566569 4.345755 3.493002 4.972767 23 H 3.369802 3.479871 2.842198 2.778700 4.460535 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879952 3.666469 0.000000 9 O 2.082094 2.054587 2.020158 0.000000 10 C 3.506477 4.343319 3.365736 3.492080 0.000000 11 H 4.072486 4.815174 4.264371 4.357458 1.107139 12 C 3.506447 4.343310 2.217090 2.482487 2.604750 13 H 4.072435 4.815156 2.514462 2.798129 3.711642 14 C 4.684073 5.456043 3.345932 4.144361 1.517750 15 H 5.658749 6.379170 4.210180 5.172208 2.249816 16 C 4.684064 5.456042 2.809144 3.750728 2.408162 17 H 5.658707 6.379143 3.359080 4.548848 3.446354 18 C 2.919402 4.348353 4.015030 3.484847 1.550704 19 H 3.887235 5.406548 4.972763 4.566605 2.183279 20 H 2.276675 3.824103 4.460551 3.479924 2.180667 21 C 2.919375 4.348342 3.509824 2.927167 2.535115 22 H 3.887203 5.406534 4.361228 3.935067 3.287237 23 H 2.276620 3.824080 3.761839 2.589584 3.291446 11 12 13 14 15 11 H 0.000000 12 C 3.711643 0.000000 13 H 4.818326 1.107138 0.000000 14 C 2.202316 2.408159 3.364010 0.000000 15 H 2.479749 3.446378 4.330968 1.078210 0.000000 16 C 3.364013 1.517750 2.202316 1.342038 2.162001 17 H 4.330945 2.249796 2.479738 2.161978 2.616687 18 C 2.200364 2.535117 3.504543 2.472537 3.289231 19 H 2.513254 3.287234 4.181853 2.762386 3.313090 20 H 2.525046 3.291451 4.197581 3.436694 4.219947 21 C 3.504543 1.550704 2.200363 2.861075 3.854820 22 H 4.181858 2.183279 2.513251 3.277556 4.128383 23 H 4.197578 2.180668 2.525047 3.865563 4.890212 16 17 18 19 20 16 C 0.000000 17 H 1.078182 0.000000 18 C 2.861076 3.854795 0.000000 19 H 3.277550 4.128352 1.103596 0.000000 20 H 3.865565 4.890188 1.104793 1.769665 0.000000 21 C 2.472539 3.289212 1.544151 2.190456 2.196344 22 H 2.762391 3.313078 2.190456 2.318538 2.922693 23 H 3.436696 4.219930 2.196344 2.922697 2.333552 21 22 23 21 C 0.000000 22 H 1.103597 0.000000 23 H 1.104794 1.769665 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949329 1.1847381 1.0819978 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1694800785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671531278 A.U. after 5 cycles NFock= 4 Conv=0.70D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000115 0.000000469 -0.000003994 2 8 -0.000004910 -0.000003070 -0.000012619 3 6 0.000018079 0.000000079 0.000018952 4 6 0.000000155 -0.000000472 -0.000003903 5 1 0.000000212 -0.000000029 -0.000000076 6 1 0.000005076 0.000000020 0.000000975 7 1 0.000000632 0.000000001 0.000005041 8 1 0.000000193 -0.000000001 -0.000000115 9 8 -0.000004825 0.000003152 -0.000012181 10 6 -0.000001250 0.000001462 -0.000000512 11 1 -0.000000180 -0.000001522 0.000000003 12 6 -0.000002028 -0.000000926 -0.000000106 13 1 -0.000000177 0.000000807 -0.000000005 14 6 0.000012739 0.000012297 -0.000002954 15 1 -0.000013897 -0.000011791 0.000007684 16 6 0.000004367 -0.000003675 0.000001225 17 1 -0.000003913 0.000003404 0.000002600 18 6 -0.000004542 0.000000063 0.000000095 19 1 -0.000000433 -0.000000060 0.000000020 20 1 -0.000000289 0.000000050 -0.000000031 21 6 -0.000004464 -0.000000462 0.000000266 22 1 -0.000000682 0.000000162 -0.000000167 23 1 0.000000021 0.000000045 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018952 RMS 0.000005356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000445030 Magnitude of analytic gradient = 0.0000444921 Magnitude of difference = 0.0000001190 Angle between gradients (degrees)= 0.1525 Pt 20 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.905094218 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407278 0.778793 -0.822423 2 8 0 -1.655818 1.157829 -0.204326 3 6 0 -2.267264 -0.000082 0.391382 4 6 0 -0.407244 -0.778689 -0.822539 5 1 0 -0.460417 1.231092 -1.831193 6 1 0 -2.077276 -0.000171 1.473923 7 1 0 -3.326268 -0.000075 0.095981 8 1 0 -0.460346 -1.230842 -1.831377 9 8 0 -1.655780 -1.157871 -0.204524 10 6 0 0.815551 1.302395 -0.019478 11 1 0 0.840898 2.409179 -0.030868 12 6 0 0.815594 -1.302356 -0.019651 13 1 0 0.840978 -2.409141 -0.031187 14 6 0 2.034256 0.671105 -0.667398 15 1 0 2.808698 1.308431 -1.062904 16 6 0 2.034278 -0.670937 -0.667484 17 1 0 2.808779 -1.308214 -1.063090 18 6 0 0.737893 0.771998 1.435628 19 1 0 1.593306 1.159164 2.015538 20 1 0 -0.173717 1.166653 1.919140 21 6 0 0.737914 -0.772154 1.435524 22 1 0 1.593333 -1.159374 2.015387 23 1 0 -0.173686 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385629 2.353616 0.000000 5 H 1.106804 2.020160 3.117743 2.249318 0.000000 6 H 2.944297 2.082093 1.099086 2.944288 3.879952 7 H 3.157627 2.054588 1.099433 3.157629 3.666452 8 H 2.249319 3.127650 3.117752 1.106804 2.461934 9 O 2.385629 2.315701 1.438573 1.443801 3.127633 10 C 1.553766 2.482485 3.371794 2.543825 2.217091 11 H 2.200604 2.798134 3.955187 3.513845 2.514454 12 C 2.543824 3.492062 3.371777 1.553766 3.365746 13 H 3.513847 4.357435 3.955160 2.200606 4.264381 14 C 2.448820 3.750731 4.480467 2.843747 2.809164 15 H 3.268157 4.548818 5.439903 3.841371 3.359072 16 C 2.843751 4.144359 4.480458 2.448813 3.345959 17 H 3.841424 5.172182 5.439936 3.268190 4.210190 18 C 2.531848 2.927143 3.273763 2.969055 3.509820 19 H 3.492999 3.935048 4.345772 3.976450 4.361226 20 H 2.778696 2.589558 2.842227 3.369821 3.761827 21 C 2.969045 3.484809 3.273747 2.531853 4.015026 22 H 3.976443 4.566568 4.345752 3.493001 4.972766 23 H 3.369802 3.479871 2.842196 2.778700 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859760 0.000000 8 H 3.879951 3.666470 0.000000 9 O 2.082094 2.054587 2.020158 0.000000 10 C 3.506475 4.343319 3.365736 3.492080 0.000000 11 H 4.072481 4.815171 4.264366 4.357454 1.107134 12 C 3.506444 4.343309 2.217090 2.482488 2.604750 13 H 4.072432 4.815154 2.514461 2.798128 3.711641 14 C 4.684075 5.456047 3.345936 4.144366 1.517752 15 H 5.658682 6.379108 4.210119 5.172140 2.249759 16 C 4.684061 5.456042 2.809144 3.750729 2.408162 17 H 5.658705 6.379144 3.359081 4.548848 3.446355 18 C 2.919398 4.348351 4.015029 3.484847 1.550704 19 H 3.887232 5.406547 4.972763 4.566606 2.183279 20 H 2.276672 3.824101 4.460551 3.479924 2.180668 21 C 2.919371 4.348340 3.509824 2.927167 2.535115 22 H 3.887198 5.406531 4.361227 3.935066 3.287237 23 H 2.276617 3.824078 3.761839 2.589585 3.291445 11 12 13 14 15 11 H 0.000000 12 C 3.711638 0.000000 13 H 4.818320 1.107136 0.000000 14 C 2.202312 2.408165 3.364013 0.000000 15 H 2.479715 3.446309 4.330901 1.078133 0.000000 16 C 3.364008 1.517751 2.202315 1.342041 2.161939 17 H 4.330941 2.249796 2.479738 2.161980 2.616645 18 C 2.200360 2.535117 3.504542 2.472540 3.289173 19 H 2.513252 3.287235 4.181852 2.762388 3.313046 20 H 2.525043 3.291451 4.197581 3.436697 4.219892 21 C 3.504539 1.550704 2.200362 2.861080 3.854754 22 H 4.181853 2.183278 2.513249 3.277560 4.128323 23 H 4.197573 2.180667 2.525046 3.865567 4.890143 16 17 18 19 20 16 C 0.000000 17 H 1.078182 0.000000 18 C 2.861076 3.854794 0.000000 19 H 3.277550 4.128351 1.103596 0.000000 20 H 3.865566 4.890188 1.104793 1.769666 0.000000 21 C 2.472539 3.289212 1.544152 2.190457 2.196344 22 H 2.762390 3.313077 2.190456 2.318538 2.922693 23 H 3.436695 4.219929 2.196343 2.922696 2.333552 21 22 23 21 C 0.000000 22 H 1.103595 0.000000 23 H 1.104792 1.769663 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949335 1.1847386 1.0819983 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1696711525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671531462 A.U. after 5 cycles NFock= 4 Conv=0.97D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000291 0.000000194 -0.000003659 2 8 -0.000004834 -0.000003059 -0.000012619 3 6 0.000018110 0.000000103 0.000018962 4 6 0.000000144 -0.000000279 -0.000003674 5 1 0.000000198 0.000000141 -0.000000443 6 1 0.000005075 0.000000019 0.000001030 7 1 0.000000525 0.000000002 0.000005005 8 1 0.000000181 -0.000000110 -0.000000350 9 8 -0.000004725 0.000003106 -0.000012203 10 6 -0.000003157 -0.000001202 0.000000560 11 1 -0.000000188 0.000001239 0.000000020 12 6 -0.000001565 0.000000145 -0.000000441 13 1 -0.000000162 0.000000039 -0.000000010 14 6 -0.000012531 -0.000012070 0.000009932 15 1 0.000014099 0.000011795 -0.000006605 16 6 0.000002685 -0.000003311 0.000002156 17 1 -0.000003964 0.000003430 0.000002589 18 6 -0.000004416 0.000000117 0.000000058 19 1 -0.000000623 -0.000000137 -0.000000097 20 1 -0.000000087 -0.000000019 -0.000000159 21 6 -0.000004308 0.000000124 -0.000000359 22 1 -0.000000168 -0.000000060 0.000000190 23 1 -0.000000580 -0.000000210 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018962 RMS 0.000005431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000451022 Magnitude of analytic gradient = 0.0000451121 Magnitude of difference = 0.0000001329 Angle between gradients (degrees)= 0.1683 Pt 20 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.905178381 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging 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 -0.407277 0.778793 -0.822422 2 8 0 -1.655817 1.157830 -0.204325 3 6 0 -2.267267 -0.000082 0.391378 4 6 0 -0.407244 -0.778689 -0.822538 5 1 0 -0.460417 1.231093 -1.831192 6 1 0 -2.077288 -0.000171 1.473920 7 1 0 -3.326270 -0.000075 0.095968 8 1 0 -0.460346 -1.230841 -1.831377 9 8 0 -1.655779 -1.157871 -0.204523 10 6 0 0.815551 1.302394 -0.019477 11 1 0 0.840898 2.409181 -0.030868 12 6 0 0.815595 -1.302356 -0.019652 13 1 0 0.840979 -2.409138 -0.031188 14 6 0 2.034255 0.671102 -0.667396 15 1 0 2.808733 1.308458 -1.062918 16 6 0 2.034281 -0.670939 -0.667485 17 1 0 2.808746 -1.308186 -1.063074 18 6 0 0.737893 0.771997 1.435628 19 1 0 1.593304 1.159163 2.015538 20 1 0 -0.173715 1.166652 1.919139 21 6 0 0.737914 -0.772154 1.435524 22 1 0 1.593334 -1.159375 2.015387 23 1 0 -0.173686 -1.166899 1.918979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443802 0.000000 3 C 2.353618 1.438573 0.000000 4 C 1.557482 2.385630 2.353616 0.000000 5 H 1.106804 2.020160 3.117742 2.249318 0.000000 6 H 2.944301 2.082092 1.099085 2.944292 3.879954 7 H 3.157624 2.054588 1.099433 3.157626 3.666447 8 H 2.249318 3.127650 3.117751 1.106804 2.461933 9 O 2.385629 2.315701 1.438573 1.443801 3.127634 10 C 1.553766 2.482484 3.371797 2.543824 2.217091 11 H 2.200606 2.798134 3.955191 3.513847 2.514455 12 C 2.543824 3.492062 3.371780 1.553766 3.365746 13 H 3.513844 4.357434 3.955162 2.200604 4.264379 14 C 2.448818 3.750729 4.480467 2.843744 2.809163 15 H 3.268196 4.548854 5.439948 3.841415 3.359103 16 C 2.843754 4.144362 4.480464 2.448815 3.345961 17 H 3.841380 5.172138 5.439897 3.268152 4.210151 18 C 2.531848 2.927142 3.273767 2.969054 3.509820 19 H 3.492997 3.935046 4.345775 3.976449 4.361225 20 H 2.778695 2.589556 2.842232 3.369819 3.761826 21 C 2.969044 3.484809 3.273752 2.531852 4.015026 22 H 3.976444 4.566568 4.345757 3.493001 4.972766 23 H 3.369802 3.479870 2.842201 2.778700 4.460534 6 7 8 9 10 6 H 0.000000 7 H 1.859759 0.000000 8 H 3.879953 3.666464 0.000000 9 O 2.082093 2.054587 2.020158 0.000000 10 C 3.506483 4.343320 3.365735 3.492080 0.000000 11 H 4.072490 4.815173 4.264368 4.357455 1.107136 12 C 3.506453 4.343310 2.217090 2.482487 2.604750 13 H 4.072438 4.815154 2.514460 2.798126 3.711638 14 C 4.684082 5.456045 3.345933 4.144363 1.517751 15 H 5.658732 6.379148 4.210160 5.172184 2.249795 16 C 4.684073 5.456044 2.809145 3.750730 2.408166 17 H 5.658672 6.379103 3.359053 4.548812 3.446310 18 C 2.919410 4.348356 4.015029 3.484847 1.550704 19 H 3.887242 5.406550 4.972761 4.566603 2.183278 20 H 2.276683 3.824108 4.460549 3.479923 2.180666 21 C 2.919383 4.348345 3.509824 2.927166 2.535115 22 H 3.887211 5.406537 4.361227 3.935065 3.287237 23 H 2.276628 3.824085 3.761838 2.589583 3.291445 11 12 13 14 15 11 H 0.000000 12 C 3.711641 0.000000 13 H 4.818320 1.107133 0.000000 14 C 2.202314 2.408161 3.364008 0.000000 15 H 2.479736 3.446354 4.330941 1.078182 0.000000 16 C 3.364014 1.517752 2.202313 1.342041 2.161980 17 H 4.330900 2.249759 2.479716 2.161939 2.616645 18 C 2.200362 2.535117 3.504540 2.472538 3.289210 19 H 2.513252 3.287234 4.181849 2.762386 3.313072 20 H 2.525044 3.291450 4.197577 3.436694 4.219925 21 C 3.504541 1.550705 2.200360 2.861077 3.854796 22 H 4.181855 2.183278 2.513249 3.277557 4.128360 23 H 4.197575 2.180668 2.525045 3.865564 4.890186 16 17 18 19 20 16 C 0.000000 17 H 1.078133 0.000000 18 C 2.861079 3.854751 0.000000 19 H 3.277552 4.128312 1.103595 0.000000 20 H 3.865568 4.890142 1.104792 1.769663 0.000000 21 C 2.472541 3.289174 1.544152 2.190456 2.196343 22 H 2.762392 3.313049 2.190456 2.318538 2.922692 23 H 3.436697 4.219893 2.196343 2.922695 2.333551 21 22 23 21 C 0.000000 22 H 1.103596 0.000000 23 H 1.104793 1.769664 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949341 1.1847382 1.0819977 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1696547282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671530852 A.U. after 6 cycles NFock= 5 Conv=0.62D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000000184 0.000000240 -0.000003729 2 8 -0.000004794 -0.000002988 -0.000012736 3 6 0.000018177 0.000000069 0.000019046 4 6 0.000000276 -0.000000222 -0.000003610 5 1 0.000000199 0.000000107 -0.000000367 6 1 0.000005106 0.000000021 0.000001130 7 1 0.000000424 0.000000001 0.000005001 8 1 0.000000179 -0.000000153 -0.000000443 9 8 -0.000004717 0.000003085 -0.000012288 10 6 -0.000001646 -0.000000250 -0.000000374 11 1 -0.000000172 0.000000036 0.000000007 12 6 -0.000003088 0.000001232 0.000000427 13 1 -0.000000175 -0.000001310 0.000000003 14 6 0.000002525 0.000003228 0.000002380 15 1 -0.000003816 -0.000003267 0.000002457 16 6 -0.000012535 0.000012181 0.000009929 17 1 0.000014111 -0.000011801 -0.000006659 18 6 -0.000004430 -0.000000448 -0.000000576 19 1 0.000000082 0.000000167 0.000000376 20 1 -0.000000849 0.000000289 0.000000249 21 6 -0.000004363 -0.000000132 -0.000000245 22 1 -0.000000360 0.000000018 0.000000060 23 1 -0.000000317 -0.000000105 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019046 RMS 0.000005447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000452061 Magnitude of analytic gradient = 0.0000452459 Magnitude of difference = 0.0000001938 Angle between gradients (degrees)= 0.2403 Pt 20 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 72 Maximum DWI gradient std dev = 0.904851058 at pt 148 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l123.exe at Tue Nov 7 17:53:12 2017. Job cpu time: 0 days 0 hours 2 minutes 40.4 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 2