Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10038970/Gau-77668.inp" -scrdir="/home/scan-user-1/run/10038970/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 77669. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.363204.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27132 -0.72781 -0.08035 H -2.23572 -1.20801 -0.22639 C -0.1211 -1.41896 -0.0488 H -0.08785 -2.4997 -0.15931 C -1.27115 0.72804 0.08037 H -2.23548 1.20839 0.22637 C -0.12084 1.41901 0.04878 H -0.08737 2.49972 0.1593 C 1.20209 -0.74801 0.18459 H 2.00129 -1.26636 -0.37983 H 1.46206 -0.86627 1.25934 C 1.2022 0.74778 -0.18457 H 1.46219 0.86593 -1.25934 H 2.00156 1.26602 0.37973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.3423 estimate D2E/DX2 ! ! R3 R(1,5) 1.4647 estimate D2E/DX2 ! ! R4 R(3,4) 1.0869 estimate D2E/DX2 ! ! R5 R(3,9) 1.5018 estimate D2E/DX2 ! ! R6 R(5,6) 1.0872 estimate D2E/DX2 ! ! R7 R(5,7) 1.3423 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,12) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1072 estimate D2E/DX2 ! ! R11 R(9,11) 1.1121 estimate D2E/DX2 ! ! R12 R(9,12) 1.5407 estimate D2E/DX2 ! ! R13 R(12,13) 1.1121 estimate D2E/DX2 ! ! R14 R(12,14) 1.1072 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.4028 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9916 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.6054 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.3998 estimate D2E/DX2 ! ! A5 A(1,3,9) 121.911 estimate D2E/DX2 ! ! A6 A(4,3,9) 115.6636 estimate D2E/DX2 ! ! A7 A(1,5,6) 116.9873 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.6095 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.403 estimate D2E/DX2 ! ! A10 A(5,7,8) 122.4022 estimate D2E/DX2 ! ! A11 A(5,7,12) 121.9088 estimate D2E/DX2 ! ! A12 A(8,7,12) 115.6636 estimate D2E/DX2 ! ! A13 A(3,9,10) 110.3386 estimate D2E/DX2 ! ! A14 A(3,9,11) 107.9781 estimate D2E/DX2 ! ! A15 A(3,9,12) 113.3644 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9102 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4093 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.5605 estimate D2E/DX2 ! ! A19 A(7,12,9) 113.3674 estimate D2E/DX2 ! ! A20 A(7,12,13) 107.9773 estimate D2E/DX2 ! ! A21 A(7,12,14) 110.3418 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5569 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4116 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9054 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.5112 estimate D2E/DX2 ! ! D2 D(2,1,3,9) -178.5918 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 179.6494 estimate D2E/DX2 ! ! D4 D(5,1,3,9) 1.5688 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 10.9495 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -169.1978 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -169.2026 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 10.6501 estimate D2E/DX2 ! ! D9 D(1,3,9,10) -146.5185 estimate D2E/DX2 ! ! D10 D(1,3,9,11) 98.1631 estimate D2E/DX2 ! ! D11 D(1,3,9,12) -23.4117 estimate D2E/DX2 ! ! D12 D(4,3,9,10) 35.2794 estimate D2E/DX2 ! ! D13 D(4,3,9,11) -80.039 estimate D2E/DX2 ! ! D14 D(4,3,9,12) 158.3862 estimate D2E/DX2 ! ! D15 D(1,5,7,8) 179.65 estimate D2E/DX2 ! ! D16 D(1,5,7,12) 1.5637 estimate D2E/DX2 ! ! D17 D(6,5,7,8) -0.5056 estimate D2E/DX2 ! ! D18 D(6,5,7,12) -178.5918 estimate D2E/DX2 ! ! D19 D(5,7,12,9) -23.4079 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 98.1638 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -146.5223 estimate D2E/DX2 ! ! D22 D(8,7,12,9) 158.3847 estimate D2E/DX2 ! ! D23 D(8,7,12,13) -80.0436 estimate D2E/DX2 ! ! D24 D(8,7,12,14) 35.2703 estimate D2E/DX2 ! ! D25 D(3,9,12,7) 32.6374 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -88.0454 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 156.2624 estimate D2E/DX2 ! ! D28 D(10,9,12,7) 156.2544 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 35.5715 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -80.1207 estimate D2E/DX2 ! ! D31 D(11,9,12,7) -88.047 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 151.2701 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 35.578 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271321 -0.727812 -0.080354 2 1 0 -2.235718 -1.208007 -0.226385 3 6 0 -0.121095 -1.418964 -0.048803 4 1 0 -0.087846 -2.499699 -0.159313 5 6 0 -1.271153 0.728040 0.080373 6 1 0 -2.235476 1.208387 0.226367 7 6 0 -0.120836 1.419005 0.048779 8 1 0 -0.087369 2.499723 0.159299 9 6 0 1.202086 -0.748006 0.184593 10 1 0 2.001292 -1.266363 -0.379828 11 1 0 1.462057 -0.866266 1.259344 12 6 0 1.202204 0.747782 -0.184568 13 1 0 1.462190 0.865933 -1.259337 14 1 0 2.001556 1.266022 0.379732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087186 0.000000 3 C 1.342277 2.132526 0.000000 4 H 2.132236 2.507254 1.086879 0.000000 5 C 1.464697 2.184666 2.439046 3.446152 0.000000 6 H 2.184614 2.458443 3.383681 4.302437 1.087183 7 C 2.439081 3.383731 2.839646 3.924364 1.342259 8 H 3.446180 4.302490 3.924354 5.009564 2.132237 9 C 2.487639 3.492707 1.501821 2.202413 2.882097 10 H 3.330123 4.240189 2.153460 2.436030 3.859835 11 H 3.047182 3.999715 2.126757 2.661370 3.376718 12 C 2.882111 3.955524 2.542507 3.494424 2.487585 13 H 3.376701 4.363799 3.031986 3.865248 3.047130 14 H 3.859893 4.943955 3.449411 4.340141 3.330115 6 7 8 9 10 6 H 0.000000 7 C 2.132510 0.000000 8 H 2.507272 1.086870 0.000000 9 C 3.955509 2.542539 3.494435 0.000000 10 H 4.943891 3.449396 4.340111 1.107247 0.000000 11 H 4.363826 3.032075 3.865320 1.112052 1.771366 12 C 3.492659 1.501808 2.202394 1.540669 2.175649 13 H 3.999666 2.126741 2.661378 2.181144 2.368724 14 H 4.240198 2.153481 2.436025 2.175670 2.643843 11 12 13 14 11 H 0.000000 12 C 2.181182 0.000000 13 H 3.056839 1.112062 0.000000 14 H 2.368845 1.107236 1.771309 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271320 -0.727814 -0.080354 2 1 0 -2.235716 -1.208011 -0.226385 3 6 0 -0.121093 -1.418964 -0.048803 4 1 0 -0.087842 -2.499699 -0.159313 5 6 0 -1.271154 0.728038 0.080373 6 1 0 -2.235478 1.208383 0.226367 7 6 0 -0.120838 1.419005 0.048779 8 1 0 -0.087373 2.499723 0.159299 9 6 0 1.202087 -0.748004 0.184593 10 1 0 2.001294 -1.266360 -0.379828 11 1 0 1.462058 -0.866264 1.259344 12 6 0 1.202203 0.747784 -0.184568 13 1 0 1.462189 0.865935 -1.259337 14 1 0 2.001554 1.266025 0.379732 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833646 5.0087079 2.6463061 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3742641481 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417418994 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18631 -10.18611 -10.18066 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44087 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36357 -0.32908 -0.31183 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13412 0.13701 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23694 0.26268 0.26642 0.34703 0.42526 Alpha virt. eigenvalues -- 0.48709 0.50166 0.52889 0.54720 0.58423 Alpha virt. eigenvalues -- 0.58822 0.60856 0.61081 0.63701 0.64828 Alpha virt. eigenvalues -- 0.65613 0.66084 0.71686 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83295 0.85247 0.85693 0.86749 0.87676 Alpha virt. eigenvalues -- 0.90708 0.91017 0.93846 0.94479 0.96802 Alpha virt. eigenvalues -- 1.04679 1.06102 1.07638 1.16825 1.23543 Alpha virt. eigenvalues -- 1.34782 1.36547 1.41153 1.49495 1.51541 Alpha virt. eigenvalues -- 1.58315 1.62087 1.72414 1.75286 1.85145 Alpha virt. eigenvalues -- 1.87243 1.87529 1.93257 1.96229 2.00911 Alpha virt. eigenvalues -- 2.04283 2.06400 2.16610 2.19667 2.21812 Alpha virt. eigenvalues -- 2.23964 2.33843 2.36174 2.39488 2.51279 Alpha virt. eigenvalues -- 2.54000 2.56763 2.61866 2.67865 2.69150 Alpha virt. eigenvalues -- 2.74929 2.96035 3.20050 4.09492 4.16572 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39081 4.62036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825977 0.361995 0.670251 -0.035668 0.429159 -0.049166 2 H 0.361995 0.615749 -0.049845 -0.007566 -0.049161 -0.005758 3 C 0.670251 -0.049845 4.922804 0.361647 -0.031666 0.006190 4 H -0.035668 -0.007566 0.361647 0.604664 0.005228 -0.000167 5 C 0.429159 -0.049161 -0.031666 0.005228 4.825966 0.361993 6 H -0.049166 -0.005758 0.006190 -0.000167 0.361993 0.615765 7 C -0.031668 0.006189 -0.037661 0.000227 0.670266 -0.049848 8 H 0.005228 -0.000167 0.000227 0.000012 -0.035668 -0.007567 9 C -0.030636 0.006348 0.372527 -0.055442 -0.028926 -0.000089 10 H 0.002297 -0.000145 -0.030325 -0.004139 0.000789 0.000009 11 H -0.006247 -0.000180 -0.041572 0.002230 0.003188 0.000013 12 C -0.028927 -0.000089 -0.028677 0.004289 -0.030633 0.006349 13 H 0.003189 0.000013 0.001169 -0.000053 -0.006250 -0.000180 14 H 0.000788 0.000009 0.003499 -0.000150 0.002297 -0.000145 7 8 9 10 11 12 1 C -0.031668 0.005228 -0.030636 0.002297 -0.006247 -0.028927 2 H 0.006189 -0.000167 0.006348 -0.000145 -0.000180 -0.000089 3 C -0.037661 0.000227 0.372527 -0.030325 -0.041572 -0.028677 4 H 0.000227 0.000012 -0.055442 -0.004139 0.002230 0.004289 5 C 0.670266 -0.035668 -0.028926 0.000789 0.003188 -0.030633 6 H -0.049848 -0.007567 -0.000089 0.000009 0.000013 0.006349 7 C 4.922770 0.361653 -0.028678 0.003499 0.001170 0.372529 8 H 0.361653 0.604656 0.004289 -0.000150 -0.000053 -0.055443 9 C -0.028678 0.004289 5.040192 0.365534 0.360152 0.362495 10 H 0.003499 -0.000150 0.365534 0.600957 -0.037865 -0.032533 11 H 0.001170 -0.000053 0.360152 -0.037865 0.609679 -0.035410 12 C 0.372529 -0.055443 0.362495 -0.032533 -0.035410 5.040206 13 H -0.041570 0.002231 -0.035410 -0.009107 0.006398 0.360147 14 H -0.030322 -0.004139 -0.032532 0.001300 -0.009105 0.365533 13 14 1 C 0.003189 0.000788 2 H 0.000013 0.000009 3 C 0.001169 0.003499 4 H -0.000053 -0.000150 5 C -0.006250 0.002297 6 H -0.000180 -0.000145 7 C -0.041570 -0.030322 8 H 0.002231 -0.004139 9 C -0.035410 -0.032532 10 H -0.009107 0.001300 11 H 0.006398 -0.009105 12 C 0.360147 0.365533 13 H 0.609699 -0.037870 14 H -0.037870 0.600958 Mulliken charges: 1 1 C -0.116572 2 H 0.122609 3 C -0.118571 4 H 0.124887 5 C -0.116579 6 H 0.122602 7 C -0.118557 8 H 0.124892 9 C -0.299826 10 H 0.139877 11 H 0.147600 12 C -0.299836 13 H 0.147595 14 H 0.139877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006038 3 C 0.006316 5 C 0.006023 7 C 0.006334 9 C -0.012348 12 C -0.012363 Electronic spatial extent (au): = 510.8997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4275 Y= -0.0001 Z= 0.0000 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1725 YY= -34.7573 ZZ= -38.5357 XY= 0.0001 XZ= 0.0001 YZ= 0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6493 YY= 1.0645 ZZ= -2.7139 XY= 0.0001 XZ= 0.0001 YZ= 0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6529 YYY= 0.0004 ZZZ= 0.0002 XYY= 0.6964 XXY= 0.0003 XXZ= -0.0003 XZZ= 2.9730 YZZ= -0.0004 YYZ= 0.0001 XYZ= -0.4083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9650 YYYY= -298.6371 ZZZZ= -58.1499 XXXY= 0.0011 XXXZ= 0.0009 YYYX= 0.0018 YYYZ= 3.7654 ZZZX= 0.0001 ZZZY= -1.5730 XXYY= -104.0377 XXZZ= -65.0883 YYZZ= -66.6053 XXYZ= 2.9593 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 2.183742641481D+02 E-N=-9.765333147393D+02 KE= 2.310713532264D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001102589 0.000070152 -0.001547853 2 1 0.001293193 -0.003303343 0.000447019 3 6 -0.001469341 -0.004623816 -0.003869631 4 1 -0.004409631 -0.001344417 0.000319773 5 6 0.001064194 -0.000074771 0.001543769 6 1 0.001292108 0.003309523 -0.000444620 7 6 -0.001451882 0.004616204 0.003879544 8 1 -0.004412338 0.001350594 -0.000320744 9 6 0.008358343 -0.000023355 0.004639961 10 1 -0.004426880 0.002279549 0.004575592 11 1 -0.000441221 0.000068524 -0.005055142 12 6 0.008372773 0.000020492 -0.004660934 13 1 -0.000444992 -0.000068359 0.005056919 14 1 -0.004426917 -0.002276977 -0.004563652 ------------------------------------------------------------------- Cartesian Forces: Max 0.008372773 RMS 0.003375545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006594867 RMS 0.002401804 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27763 0.31022 0.31651 Eigenvalues --- 0.32383 0.32384 0.32893 0.32894 0.35140 Eigenvalues --- 0.35140 0.35176 0.35177 0.35488 0.53763 Eigenvalues --- 0.55628 RFO step: Lambda=-2.17115977D-03 EMin= 5.33559579D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02482926 RMS(Int)= 0.00052501 Iteration 2 RMS(Cart)= 0.00054534 RMS(Int)= 0.00025748 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00025 0.00000 0.00071 0.00071 2.05520 R2 2.53654 -0.00178 0.00000 -0.00273 -0.00266 2.53387 R3 2.76788 0.00396 0.00000 0.01210 0.01218 2.78005 R4 2.05390 0.00117 0.00000 0.00330 0.00330 2.05721 R5 2.83803 0.00594 0.00000 0.01761 0.01761 2.85564 R6 2.05448 0.00026 0.00000 0.00073 0.00073 2.05520 R7 2.53650 -0.00176 0.00000 -0.00270 -0.00263 2.53387 R8 2.05389 0.00117 0.00000 0.00332 0.00332 2.05720 R9 2.83801 0.00594 0.00000 0.01763 0.01763 2.85563 R10 2.09239 -0.00659 0.00000 -0.01992 -0.01992 2.07248 R11 2.10147 -0.00500 0.00000 -0.01532 -0.01532 2.08615 R12 2.91144 0.00332 0.00000 0.01024 0.01005 2.92150 R13 2.10149 -0.00500 0.00000 -0.01533 -0.01533 2.08616 R14 2.09237 -0.00659 0.00000 -0.01989 -0.01989 2.07248 A1 2.13633 -0.00443 0.00000 -0.02483 -0.02496 2.11137 A2 2.04189 0.00276 0.00000 0.01951 0.01937 2.06126 A3 2.10496 0.00168 0.00000 0.00539 0.00527 2.11023 A4 2.13628 -0.00352 0.00000 -0.02113 -0.02128 2.11500 A5 2.12775 -0.00198 0.00000 -0.01442 -0.01470 2.11305 A6 2.01871 0.00547 0.00000 0.03446 0.03422 2.05293 A7 2.04181 0.00277 0.00000 0.01958 0.01943 2.06125 A8 2.10503 0.00166 0.00000 0.00532 0.00520 2.11024 A9 2.13634 -0.00443 0.00000 -0.02483 -0.02496 2.11137 A10 2.13632 -0.00352 0.00000 -0.02117 -0.02132 2.11500 A11 2.12771 -0.00197 0.00000 -0.01439 -0.01467 2.11304 A12 2.01871 0.00547 0.00000 0.03446 0.03422 2.05294 A13 1.92577 -0.00071 0.00000 -0.00311 -0.00310 1.92267 A14 1.88457 0.00055 0.00000 0.00733 0.00767 1.89225 A15 1.97858 0.00002 0.00000 -0.00625 -0.00677 1.97181 A16 1.84848 -0.00074 0.00000 -0.01014 -0.01021 1.83827 A17 1.90955 0.00067 0.00000 0.00596 0.00626 1.91582 A18 1.91219 0.00015 0.00000 0.00597 0.00596 1.91815 A19 1.97863 0.00002 0.00000 -0.00628 -0.00681 1.97182 A20 1.88456 0.00055 0.00000 0.00735 0.00769 1.89225 A21 1.92583 -0.00071 0.00000 -0.00316 -0.00315 1.92268 A22 1.91213 0.00015 0.00000 0.00602 0.00601 1.91814 A23 1.90959 0.00067 0.00000 0.00593 0.00623 1.91582 A24 1.84840 -0.00073 0.00000 -0.01007 -0.01015 1.83825 D1 -0.00892 -0.00008 0.00000 -0.01003 -0.00977 -0.01869 D2 -3.11701 0.00058 0.00000 0.03045 0.02985 -3.08717 D3 3.13547 -0.00080 0.00000 -0.04146 -0.04071 3.09476 D4 0.02738 -0.00014 0.00000 -0.00098 -0.00110 0.02628 D5 0.19111 -0.00070 0.00000 -0.03524 -0.03556 0.15555 D6 -2.95306 -0.00003 0.00000 -0.00561 -0.00564 -2.95870 D7 -2.95314 -0.00002 0.00000 -0.00553 -0.00555 -2.95870 D8 0.18588 0.00064 0.00000 0.02410 0.02436 0.21024 D9 -2.55723 -0.00093 0.00000 -0.04069 -0.04067 -2.59790 D10 1.71327 0.00002 0.00000 -0.03106 -0.03114 1.68213 D11 -0.40861 -0.00058 0.00000 -0.03977 -0.03971 -0.44832 D12 0.61574 -0.00017 0.00000 -0.00182 -0.00146 0.61429 D13 -1.39694 0.00078 0.00000 0.00780 0.00808 -1.38887 D14 2.76436 0.00019 0.00000 -0.00090 -0.00050 2.76387 D15 3.13548 -0.00079 0.00000 -0.04145 -0.04069 3.09479 D16 0.02729 -0.00014 0.00000 -0.00086 -0.00098 0.02631 D17 -0.00882 -0.00008 0.00000 -0.01011 -0.00984 -0.01866 D18 -3.11701 0.00058 0.00000 0.03048 0.02987 -3.08715 D19 -0.40855 -0.00058 0.00000 -0.03987 -0.03981 -0.44835 D20 1.71328 0.00002 0.00000 -0.03111 -0.03119 1.68210 D21 -2.55730 -0.00093 0.00000 -0.04067 -0.04066 -2.59795 D22 2.76433 0.00019 0.00000 -0.00091 -0.00050 2.76383 D23 -1.39702 0.00078 0.00000 0.00784 0.00812 -1.38891 D24 0.61558 -0.00016 0.00000 -0.00172 -0.00135 0.61423 D25 0.56963 0.00121 0.00000 0.06011 0.06038 0.63002 D26 -1.53668 0.00039 0.00000 0.05062 0.05084 -1.48584 D27 2.72729 0.00081 0.00000 0.05600 0.05612 2.78341 D28 2.72715 0.00081 0.00000 0.05611 0.05624 2.78339 D29 0.62084 -0.00001 0.00000 0.04663 0.04669 0.66753 D30 -1.39837 0.00041 0.00000 0.05201 0.05197 -1.34640 D31 -1.53671 0.00039 0.00000 0.05066 0.05088 -1.48584 D32 2.64016 -0.00044 0.00000 0.04117 0.04133 2.68149 D33 0.62095 -0.00002 0.00000 0.04655 0.04661 0.66756 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089649 0.001800 NO RMS Displacement 0.024963 0.001200 NO Predicted change in Energy=-1.136516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261054 -0.728814 -0.098622 2 1 0 -2.217557 -1.226384 -0.241167 3 6 0 -0.117006 -1.427626 -0.071329 4 1 0 -0.116002 -2.511438 -0.173599 5 6 0 -1.260916 0.729045 0.098612 6 1 0 -2.217334 1.226788 0.241154 7 6 0 -0.116742 1.427646 0.071330 8 1 0 -0.115528 2.511454 0.173629 9 6 0 1.205853 -0.747841 0.196019 10 1 0 2.012704 -1.269899 -0.332388 11 1 0 1.442546 -0.855072 1.268944 12 6 0 1.205980 0.747610 -0.196039 13 1 0 1.442676 0.854781 -1.268974 14 1 0 2.012949 1.269525 0.332329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087563 0.000000 3 C 1.340869 2.116993 0.000000 4 H 2.120027 2.464237 1.088628 0.000000 5 C 1.471141 2.203251 2.447170 3.447559 0.000000 6 H 2.203247 2.500137 3.399255 4.308359 1.087567 7 C 2.447172 3.399257 2.858833 3.946691 1.340866 8 H 3.447562 4.308365 3.946689 5.034879 2.120029 9 C 2.484513 3.484232 1.511138 2.234769 2.876740 10 H 3.326395 4.231467 2.151439 2.469417 3.859809 11 H 3.032429 3.976765 2.134561 2.693242 3.344819 12 C 2.876730 3.952125 2.549018 3.517035 2.484501 13 H 3.344795 4.334160 3.012697 3.867913 3.032411 14 H 3.859815 4.945265 3.460386 4.368533 3.326401 6 7 8 9 10 6 H 0.000000 7 C 2.116996 0.000000 8 H 2.464248 1.088626 0.000000 9 C 3.952140 2.549029 3.517037 0.000000 10 H 4.945262 3.460386 4.368529 1.096707 0.000000 11 H 4.334192 3.012716 3.867920 1.103943 1.749692 12 C 3.484227 1.511135 2.234767 1.545989 2.177093 13 H 3.976752 2.134566 2.693263 2.184190 2.390897 14 H 4.231482 2.151443 2.469410 2.177097 2.624981 11 12 13 14 11 H 0.000000 12 C 2.184199 0.000000 13 H 3.060167 1.103947 0.000000 14 H 2.390924 1.096708 1.749685 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265025 -0.729889 -0.092311 2 1 0 -2.221428 -1.228864 -0.230550 3 6 0 -0.120838 -1.428210 -0.058973 4 1 0 -0.119618 -2.512867 -0.151866 5 6 0 -1.265179 0.729622 0.092306 6 1 0 -2.221697 1.228388 0.230535 7 6 0 -0.121144 1.428188 0.058985 8 1 0 -0.120146 2.512840 0.151905 9 6 0 1.201884 -0.745875 0.202488 10 1 0 2.008841 -1.272323 -0.321382 11 1 0 1.438595 -0.843774 1.276300 12 6 0 1.201715 0.746129 -0.202490 13 1 0 1.438393 0.844063 -1.276311 14 1 0 2.008578 1.272755 0.321346 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297114 5.0254191 2.6430738 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1130130205 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000001 -0.000099 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418608072 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300567 0.002748817 0.001186128 2 1 0.000187864 -0.000494763 -0.000199530 3 6 0.001764507 -0.000971182 -0.000029575 4 1 -0.000941212 0.000385528 -0.000533757 5 6 -0.001307372 -0.002748309 -0.001186216 6 1 0.000190176 0.000494373 0.000200026 7 6 0.001766000 0.000969268 0.000029561 8 1 -0.000941674 -0.000384451 0.000533112 9 6 0.000704878 0.000861136 0.000503541 10 1 0.000369782 0.000380754 -0.000022259 11 1 -0.000785136 0.000559268 -0.000213025 12 6 0.000711269 -0.000860277 -0.000506644 13 1 -0.000787262 -0.000558941 0.000215274 14 1 0.000368746 -0.000381221 0.000023366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748817 RMS 0.000954077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062342 RMS 0.000497618 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5824D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05904 0.09467 0.09518 0.09753 0.12182 Eigenvalues --- 0.13962 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28132 0.30903 0.31013 Eigenvalues --- 0.32240 0.32383 0.32894 0.33081 0.35138 Eigenvalues --- 0.35140 0.35176 0.35193 0.37447 0.53759 Eigenvalues --- 0.56297 RFO step: Lambda=-2.37861981D-04 EMin= 5.05011585D-03 Quartic linear search produced a step of 0.10552. Iteration 1 RMS(Cart)= 0.02041710 RMS(Int)= 0.00023842 Iteration 2 RMS(Cart)= 0.00026613 RMS(Int)= 0.00007475 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R2 2.53387 0.00108 -0.00028 0.00240 0.00216 2.53603 R3 2.78005 -0.00206 0.00128 -0.00562 -0.00427 2.77578 R4 2.05721 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R5 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R6 2.05520 0.00009 0.00008 0.00026 0.00033 2.05554 R7 2.53387 0.00108 -0.00028 0.00241 0.00217 2.53604 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R10 2.07248 0.00010 -0.00210 0.00061 -0.00149 2.07099 R11 2.08615 -0.00043 -0.00162 -0.00125 -0.00287 2.08328 R12 2.92150 -0.00142 0.00106 -0.00661 -0.00564 2.91586 R13 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R14 2.07248 0.00010 -0.00210 0.00061 -0.00149 2.07099 A1 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10600 A2 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A3 2.11023 -0.00006 0.00056 -0.00130 -0.00081 2.10942 A4 2.11500 -0.00108 -0.00225 -0.00563 -0.00783 2.10716 A5 2.11305 0.00009 -0.00155 -0.00220 -0.00390 2.10914 A6 2.05293 0.00099 0.00361 0.00780 0.01144 2.06438 A7 2.06125 0.00059 0.00205 0.00426 0.00631 2.06756 A8 2.11024 -0.00006 0.00055 -0.00130 -0.00082 2.10942 A9 2.11137 -0.00052 -0.00263 -0.00274 -0.00537 2.10601 A10 2.11500 -0.00108 -0.00225 -0.00564 -0.00784 2.10716 A11 2.11304 0.00010 -0.00155 -0.00219 -0.00389 2.10914 A12 2.05294 0.00099 0.00361 0.00780 0.01144 2.06438 A13 1.92267 0.00034 -0.00033 0.00657 0.00632 1.92899 A14 1.89225 0.00000 0.00081 -0.00157 -0.00068 1.89157 A15 1.97181 -0.00007 -0.00071 -0.00596 -0.00698 1.96483 A16 1.83827 0.00028 -0.00108 0.00586 0.00474 1.84301 A17 1.91582 -0.00041 0.00066 -0.00196 -0.00117 1.91464 A18 1.91815 -0.00011 0.00063 -0.00211 -0.00145 1.91670 A19 1.97182 -0.00007 -0.00072 -0.00597 -0.00699 1.96483 A20 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89157 A21 1.92268 0.00034 -0.00033 0.00657 0.00631 1.92899 A22 1.91814 -0.00011 0.00063 -0.00210 -0.00144 1.91670 A23 1.91582 -0.00041 0.00066 -0.00196 -0.00118 1.91464 A24 1.83825 0.00028 -0.00107 0.00587 0.00476 1.84301 D1 -0.01869 0.00000 -0.00103 0.00001 -0.00095 -0.01964 D2 -3.08717 -0.00011 0.00315 0.00016 0.00324 -3.08393 D3 3.09476 0.00021 -0.00430 0.00949 0.00530 3.10006 D4 0.02628 0.00010 -0.00012 0.00964 0.00949 0.03578 D5 0.15555 0.00017 -0.00375 0.01804 0.01429 0.16983 D6 -2.95870 -0.00002 -0.00060 0.00894 0.00834 -2.95036 D7 -2.95870 -0.00002 -0.00059 0.00894 0.00835 -2.95034 D8 0.21024 -0.00020 0.00257 -0.00017 0.00241 0.21265 D9 -2.59790 0.00010 -0.00429 -0.02549 -0.02975 -2.62765 D10 1.68213 -0.00042 -0.00329 -0.03513 -0.03844 1.64369 D11 -0.44832 -0.00024 -0.00419 -0.02741 -0.03157 -0.47990 D12 0.61429 0.00008 -0.00015 -0.02482 -0.02489 0.58940 D13 -1.38887 -0.00044 0.00085 -0.03445 -0.03358 -1.42245 D14 2.76387 -0.00026 -0.00005 -0.02673 -0.02671 2.73715 D15 3.09479 0.00021 -0.00429 0.00947 0.00528 3.10008 D16 0.02631 0.00010 -0.00010 0.00961 0.00948 0.03579 D17 -0.01866 0.00000 -0.00104 -0.00001 -0.00098 -0.01964 D18 -3.08715 -0.00011 0.00315 0.00014 0.00322 -3.08393 D19 -0.44835 -0.00024 -0.00420 -0.02738 -0.03156 -0.47991 D20 1.68210 -0.00042 -0.00329 -0.03510 -0.03842 1.64367 D21 -2.59795 0.00010 -0.00429 -0.02546 -0.02971 -2.62766 D22 2.76383 -0.00026 -0.00005 -0.02671 -0.02670 2.73714 D23 -1.38891 -0.00044 0.00086 -0.03444 -0.03356 -1.42247 D24 0.61423 0.00008 -0.00014 -0.02479 -0.02485 0.58938 D25 0.63002 0.00007 0.00637 0.03377 0.04015 0.67016 D26 -1.48584 0.00019 0.00536 0.04136 0.04675 -1.43909 D27 2.78341 0.00015 0.00592 0.03660 0.04251 2.82592 D28 2.78339 0.00015 0.00593 0.03661 0.04253 2.82592 D29 0.66753 0.00027 0.00493 0.04420 0.04914 0.71667 D30 -1.34640 0.00023 0.00548 0.03943 0.04489 -1.30151 D31 -1.48584 0.00019 0.00537 0.04135 0.04675 -1.43909 D32 2.68149 0.00031 0.00436 0.04894 0.05335 2.73485 D33 0.66756 0.00027 0.00492 0.04417 0.04910 0.71667 Item Value Threshold Converged? Maximum Force 0.002062 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.067100 0.001800 NO RMS Displacement 0.020462 0.001200 NO Predicted change in Energy=-1.321472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258001 -0.726914 -0.104087 2 1 0 -2.210869 -1.228500 -0.257832 3 6 0 -0.112568 -1.425791 -0.080622 4 1 0 -0.118824 -2.507795 -0.196730 5 6 0 -1.257868 0.727143 0.104079 6 1 0 -2.210642 1.228905 0.257839 7 6 0 -0.112302 1.425805 0.080613 8 1 0 -0.118354 2.507809 0.196737 9 6 0 1.206473 -0.743473 0.206475 10 1 0 2.027325 -1.266802 -0.296880 11 1 0 1.415947 -0.831770 1.285208 12 6 0 1.206608 0.743241 -0.206503 13 1 0 1.416080 0.831496 -1.285239 14 1 0 2.027566 1.266420 0.296841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087743 0.000000 3 C 1.342012 2.114993 0.000000 4 H 2.116092 2.452954 1.088234 0.000000 5 C 1.468882 2.205387 2.445598 3.442779 0.000000 6 H 2.205390 2.510928 3.400570 4.306421 1.087743 7 C 2.445595 3.400568 2.856150 3.943370 1.342013 8 H 3.442778 4.306420 3.943370 5.031014 2.116093 9 C 2.484020 3.482680 1.512565 2.243172 2.871615 10 H 3.334969 4.238548 2.156662 2.481139 3.863817 11 H 3.015151 3.961334 2.134177 2.713066 3.312788 12 C 2.871610 3.945827 2.541805 3.510855 2.484021 13 H 3.312773 4.295801 2.980471 3.832968 3.015144 14 H 3.863816 4.949406 3.459863 4.369817 3.334974 6 7 8 9 10 6 H 0.000000 7 C 2.114995 0.000000 8 H 2.452956 1.088234 0.000000 9 C 3.945831 2.541805 3.510854 0.000000 10 H 4.949407 3.459861 4.369815 1.095919 0.000000 11 H 4.295814 2.980476 3.832967 1.102424 1.751010 12 C 3.482683 1.512565 2.243173 1.543007 2.173021 13 H 3.961330 2.134176 2.713073 2.179374 2.398609 14 H 4.238553 2.156663 2.481137 2.173023 2.601868 11 12 13 14 11 H 0.000000 12 C 2.179377 0.000000 13 H 3.061641 1.102424 0.000000 14 H 2.398614 1.095921 1.751014 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263864 -0.728352 -0.094776 2 1 0 -2.216664 -1.231992 -0.242093 3 6 0 -0.118338 -1.426718 -0.062367 4 1 0 -0.124448 -2.510119 -0.164623 5 6 0 -1.263927 0.728249 0.094771 6 1 0 -2.216769 1.231810 0.242096 7 6 0 -0.118455 1.426707 0.062372 8 1 0 -0.124652 2.510108 0.164643 9 6 0 1.200611 -0.740605 0.215981 10 1 0 2.021536 -1.270221 -0.280635 11 1 0 1.410092 -0.815066 1.295756 12 6 0 1.200548 0.740704 -0.215984 13 1 0 1.410014 0.815177 -1.295760 14 1 0 2.021433 1.270389 0.280627 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415421 5.0269382 2.6530668 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2653312912 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 0.000001 0.000033 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798677 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603869 0.001282833 0.000248749 2 1 0.000010508 0.000047780 -0.000119809 3 6 0.000972595 -0.000333866 0.000303979 4 1 0.000000684 0.000164926 -0.000299154 5 6 -0.000601508 -0.001282219 -0.000248208 6 1 0.000010890 -0.000048177 0.000119490 7 6 0.000970856 0.000333884 -0.000304003 8 1 0.000000742 -0.000165168 0.000298865 9 6 -0.000489831 0.000201490 -0.000568136 10 1 0.000447525 -0.000177190 -0.000157191 11 1 -0.000338157 0.000338632 0.000645228 12 6 -0.000489317 -0.000201215 0.000568920 13 1 -0.000337993 -0.000338324 -0.000645230 14 1 0.000446876 0.000176614 0.000156499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282833 RMS 0.000480866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034589 RMS 0.000247363 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4005D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09307 0.09441 0.09775 0.12119 Eigenvalues --- 0.15940 0.15951 0.15998 0.16171 0.20718 Eigenvalues --- 0.21135 0.21999 0.28049 0.31000 0.31663 Eigenvalues --- 0.32383 0.32874 0.32894 0.34532 0.35140 Eigenvalues --- 0.35146 0.35176 0.35212 0.37841 0.53723 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54637073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85691 -0.85691 Iteration 1 RMS(Cart)= 0.03198930 RMS(Int)= 0.00056249 Iteration 2 RMS(Cart)= 0.00063546 RMS(Int)= 0.00018063 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R2 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R3 2.77578 -0.00103 -0.00366 -0.00067 -0.00417 2.77162 R4 2.05646 -0.00013 -0.00064 0.00004 -0.00060 2.05587 R5 2.85833 -0.00039 0.00231 -0.00238 -0.00013 2.85820 R6 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R7 2.53604 0.00066 0.00186 0.00104 0.00299 2.53903 R8 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R9 2.85833 -0.00039 0.00232 -0.00238 -0.00013 2.85820 R10 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R11 2.08328 0.00054 -0.00246 0.00295 0.00049 2.08377 R12 2.91586 -0.00050 -0.00483 -0.00039 -0.00539 2.91047 R13 2.08328 0.00054 -0.00247 0.00296 0.00049 2.08377 R14 2.07099 0.00049 -0.00127 0.00148 0.00021 2.07120 A1 2.10600 0.00005 -0.00460 0.00159 -0.00292 2.10309 A2 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A3 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A4 2.10716 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A5 2.10914 -0.00003 -0.00335 -0.00351 -0.00726 2.10189 A6 2.06438 0.00007 0.00981 0.00012 0.01012 2.07449 A7 2.06756 0.00000 0.00541 -0.00071 0.00479 2.07235 A8 2.10942 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A9 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A10 2.10716 -0.00003 -0.00672 0.00361 -0.00291 2.10425 A11 2.10914 -0.00003 -0.00334 -0.00351 -0.00725 2.10189 A12 2.06438 0.00007 0.00981 0.00012 0.01011 2.07449 A13 1.92899 0.00000 0.00542 0.00086 0.00651 1.93551 A14 1.89157 0.00003 -0.00058 -0.00024 -0.00069 1.89088 A15 1.96483 0.00004 -0.00598 -0.00401 -0.01074 1.95409 A16 1.84301 0.00017 0.00406 0.00230 0.00625 1.84926 A17 1.91464 -0.00007 -0.00101 0.00309 0.00238 1.91702 A18 1.91670 -0.00017 -0.00124 -0.00166 -0.00282 1.91388 A19 1.96483 0.00004 -0.00599 -0.00400 -0.01074 1.95409 A20 1.89157 0.00003 -0.00059 -0.00024 -0.00069 1.89088 A21 1.92899 0.00000 0.00541 0.00086 0.00651 1.93550 A22 1.91670 -0.00017 -0.00123 -0.00166 -0.00281 1.91389 A23 1.91464 -0.00007 -0.00101 0.00308 0.00238 1.91702 A24 1.84301 0.00017 0.00408 0.00229 0.00626 1.84927 D1 -0.01964 0.00002 -0.00082 0.00282 0.00204 -0.01760 D2 -3.08393 -0.00007 0.00278 -0.00044 0.00229 -3.08163 D3 3.10006 0.00002 0.00454 -0.00396 0.00065 3.10071 D4 0.03578 -0.00006 0.00813 -0.00722 0.00090 0.03668 D5 0.16983 0.00009 0.01224 0.00685 0.01912 0.18895 D6 -2.95036 0.00008 0.00715 0.01348 0.02060 -2.92976 D7 -2.95034 0.00008 0.00716 0.01345 0.02058 -2.92976 D8 0.21265 0.00007 0.00206 0.02007 0.02205 0.23470 D9 -2.62765 0.00000 -0.02549 -0.01725 -0.04260 -2.67025 D10 1.64369 -0.00023 -0.03294 -0.02033 -0.05329 1.59040 D11 -0.47990 -0.00007 -0.02706 -0.01547 -0.04243 -0.52233 D12 0.58940 -0.00008 -0.02133 -0.02058 -0.04180 0.54760 D13 -1.42245 -0.00031 -0.02878 -0.02367 -0.05249 -1.47494 D14 2.73715 -0.00014 -0.02289 -0.01881 -0.04163 2.69552 D15 3.10008 0.00002 0.00453 -0.00397 0.00063 3.10070 D16 0.03579 -0.00006 0.00813 -0.00722 0.00089 0.03668 D17 -0.01964 0.00002 -0.00084 0.00283 0.00203 -0.01761 D18 -3.08393 -0.00007 0.00276 -0.00042 0.00229 -3.08163 D19 -0.47991 -0.00007 -0.02704 -0.01547 -0.04241 -0.52233 D20 1.64367 -0.00023 -0.03293 -0.02032 -0.05327 1.59040 D21 -2.62766 0.00000 -0.02546 -0.01725 -0.04257 -2.67023 D22 2.73714 -0.00014 -0.02288 -0.01880 -0.04161 2.69553 D23 -1.42247 -0.00031 -0.02876 -0.02365 -0.05246 -1.47493 D24 0.58938 -0.00008 -0.02129 -0.02058 -0.04176 0.54762 D25 0.67016 0.00012 0.03440 0.02675 0.06111 0.73128 D26 -1.43909 0.00017 0.04006 0.03089 0.07099 -1.36810 D27 2.82592 0.00010 0.03642 0.02732 0.06368 2.88960 D28 2.82592 0.00010 0.03644 0.02731 0.06370 2.88962 D29 0.71667 0.00014 0.04211 0.03145 0.07357 0.79024 D30 -1.30151 0.00007 0.03847 0.02788 0.06626 -1.23525 D31 -1.43909 0.00017 0.04006 0.03090 0.07099 -1.36810 D32 2.73485 0.00021 0.04572 0.03504 0.08087 2.81571 D33 0.71667 0.00014 0.04208 0.03146 0.07356 0.79023 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105736 0.001800 NO RMS Displacement 0.032113 0.001200 NO Predicted change in Energy=-9.257029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252234 -0.723809 -0.117140 2 1 0 -2.201857 -1.225627 -0.289500 3 6 0 -0.105576 -1.423708 -0.093435 4 1 0 -0.113296 -2.503000 -0.229940 5 6 0 -1.252100 0.724034 0.117143 6 1 0 -2.201625 1.226032 0.289518 7 6 0 -0.105310 1.423717 0.093422 8 1 0 -0.112831 2.503013 0.229920 9 6 0 1.204505 -0.737224 0.222895 10 1 0 2.044982 -1.266141 -0.240927 11 1 0 1.372959 -0.795689 1.311067 12 6 0 1.204643 0.736993 -0.222926 13 1 0 1.373094 0.795433 -1.311098 14 1 0 2.045217 1.265750 0.240900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087802 0.000000 3 C 1.343593 2.114727 0.000000 4 H 2.115519 2.448941 1.087917 0.000000 5 C 1.466677 2.206485 2.443698 3.439635 0.000000 6 H 2.206489 2.519106 3.400176 4.305419 1.087801 7 C 2.443694 3.400171 2.853550 3.940017 1.343595 8 H 3.439632 4.305413 3.940018 5.027090 2.115518 9 C 2.480195 3.479136 1.512494 2.249361 2.860310 10 H 3.343812 4.247310 2.161361 2.487591 3.867785 11 H 2.989411 3.940301 2.133799 2.738351 3.259747 12 C 2.860310 3.931991 2.530231 3.497794 2.480202 13 H 3.259751 4.231858 2.931511 3.775966 2.989418 14 H 3.867780 4.952365 3.459895 4.368563 3.343811 6 7 8 9 10 6 H 0.000000 7 C 2.114727 0.000000 8 H 2.448936 1.087918 0.000000 9 C 3.931989 2.530227 3.497794 0.000000 10 H 4.952370 3.459896 4.368566 1.096031 0.000000 11 H 4.231852 2.931502 3.775962 1.102685 1.755456 12 C 3.479140 1.512496 2.249363 1.540153 2.172334 13 H 3.940305 2.133799 2.738346 2.174993 2.418013 14 H 4.247305 2.161358 2.487591 2.172332 2.577330 11 12 13 14 11 H 0.000000 12 C 2.174990 0.000000 13 H 3.067152 1.102683 0.000000 14 H 2.417999 1.096031 1.755462 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260577 -0.726079 -0.102954 2 1 0 -2.210151 -1.231265 -0.265467 3 6 0 -0.113853 -1.425270 -0.065554 4 1 0 -0.121468 -2.507026 -0.180915 5 6 0 -1.260585 0.726071 0.102955 6 1 0 -2.210159 1.231254 0.265469 7 6 0 -0.113861 1.425267 0.065553 8 1 0 -0.121488 2.507026 0.180906 9 6 0 1.196161 -0.732602 0.237290 10 1 0 2.036692 -1.270411 -0.216090 11 1 0 1.364613 -0.769748 1.326398 12 6 0 1.196160 0.732610 -0.237291 13 1 0 1.364613 0.769763 -1.326397 14 1 0 2.036679 1.270423 0.216105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529797 5.0397249 2.6714080 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5271002249 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002194 0.000001 0.000019 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898328 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201758 -0.000503125 0.000100715 2 1 -0.000148220 0.000381126 -0.000096062 3 6 -0.000404320 0.000270818 0.000302683 4 1 0.000469479 0.000027090 -0.000109205 5 6 0.000206471 0.000503030 -0.000100658 6 1 -0.000149092 -0.000381335 0.000095962 7 6 -0.000405806 -0.000269726 -0.000303451 8 1 0.000469889 -0.000027831 0.000109390 9 6 -0.000398426 -0.000138155 -0.000856732 10 1 0.000151300 -0.000226577 -0.000065147 11 1 0.000127826 0.000196663 0.000523393 12 6 -0.000401310 0.000138005 0.000859268 13 1 0.000128599 -0.000196536 -0.000524302 14 1 0.000151853 0.000226555 0.000064147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859268 RMS 0.000335726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525961 RMS 0.000191966 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.97D-05 DEPred=-9.26D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0825D-01 8.0303D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09112 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17859 0.20517 Eigenvalues --- 0.21003 0.21999 0.27901 0.30977 0.31597 Eigenvalues --- 0.32383 0.32894 0.32927 0.35089 0.35140 Eigenvalues --- 0.35176 0.35182 0.35459 0.37388 0.53664 Eigenvalues --- 0.55676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.72507769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19922 -0.49594 0.29672 Iteration 1 RMS(Cart)= 0.00256531 RMS(Int)= 0.00004311 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00004269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R2 2.53902 -0.00007 -0.00005 -0.00015 -0.00021 2.53881 R3 2.77162 0.00007 0.00044 -0.00012 0.00027 2.77189 R4 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R5 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R6 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R7 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R10 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R11 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R12 2.91047 -0.00015 0.00060 -0.00131 -0.00067 2.90980 R13 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R14 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 A1 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A2 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A3 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A4 2.10426 0.00045 0.00175 0.00101 0.00271 2.10696 A5 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A6 2.07449 -0.00046 -0.00138 -0.00104 -0.00248 2.07202 A7 2.07235 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 A8 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A9 2.10309 0.00043 0.00101 0.00160 0.00260 2.10568 A10 2.10425 0.00045 0.00175 0.00101 0.00271 2.10696 A11 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A12 2.07449 -0.00046 -0.00138 -0.00105 -0.00248 2.07202 A13 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A14 1.89088 0.00009 0.00006 0.00110 0.00113 1.89202 A15 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95408 A16 1.84926 0.00002 -0.00016 0.00016 0.00003 1.84929 A17 1.91702 0.00008 0.00082 0.00044 0.00120 1.91822 A18 1.91388 -0.00018 -0.00013 -0.00206 -0.00221 1.91167 A19 1.95409 0.00005 -0.00007 -0.00013 -0.00001 1.95407 A20 1.89088 0.00009 0.00007 0.00109 0.00113 1.89202 A21 1.93550 -0.00006 -0.00058 0.00047 -0.00017 1.93533 A22 1.91389 -0.00018 -0.00013 -0.00206 -0.00221 1.91167 A23 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A24 1.84927 0.00002 -0.00016 0.00016 0.00002 1.84929 D1 -0.01760 -0.00002 0.00069 0.00062 0.00130 -0.01631 D2 -3.08163 -0.00006 -0.00051 -0.00401 -0.00451 -3.08614 D3 3.10071 0.00001 -0.00144 0.00612 0.00467 3.10538 D4 0.03668 -0.00003 -0.00264 0.00150 -0.00113 0.03555 D5 0.18895 0.00010 -0.00043 0.00880 0.00836 0.19731 D6 -2.92976 0.00006 0.00163 0.00335 0.00498 -2.92478 D7 -2.92976 0.00006 0.00162 0.00336 0.00498 -2.92478 D8 0.23470 0.00002 0.00368 -0.00209 0.00161 0.23632 D9 -2.67025 -0.00004 0.00034 -0.00153 -0.00121 -2.67146 D10 1.59040 -0.00008 0.00079 -0.00262 -0.00182 1.58858 D11 -0.52233 0.00006 0.00092 -0.00070 0.00020 -0.52213 D12 0.54760 -0.00012 -0.00094 -0.00616 -0.00713 0.54047 D13 -1.47494 -0.00017 -0.00049 -0.00725 -0.00773 -1.48267 D14 2.69552 -0.00003 -0.00037 -0.00534 -0.00572 2.68980 D15 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D16 0.03668 -0.00003 -0.00264 0.00149 -0.00114 0.03555 D17 -0.01761 -0.00002 0.00070 0.00062 0.00130 -0.01631 D18 -3.08163 -0.00006 -0.00050 -0.00402 -0.00451 -3.08614 D19 -0.52233 0.00006 0.00091 -0.00070 0.00020 -0.52213 D20 1.59040 -0.00008 0.00079 -0.00261 -0.00181 1.58859 D21 -2.67023 -0.00004 0.00034 -0.00153 -0.00122 -2.67145 D22 2.69553 -0.00003 -0.00037 -0.00534 -0.00572 2.68981 D23 -1.47493 -0.00017 -0.00049 -0.00726 -0.00774 -1.48266 D24 0.54762 -0.00012 -0.00095 -0.00617 -0.00714 0.54048 D25 0.73128 -0.00003 0.00026 -0.00002 0.00027 0.73154 D26 -1.36810 -0.00005 0.00027 0.00008 0.00034 -1.36776 D27 2.88960 -0.00002 0.00007 0.00082 0.00091 2.89051 D28 2.88962 -0.00002 0.00007 0.00081 0.00090 2.89051 D29 0.79024 -0.00004 0.00008 0.00090 0.00098 0.79122 D30 -1.23525 0.00000 -0.00012 0.00164 0.00154 -1.23370 D31 -1.36810 -0.00005 0.00027 0.00007 0.00034 -1.36776 D32 2.81571 -0.00007 0.00028 0.00017 0.00042 2.81613 D33 0.79023 -0.00004 0.00008 0.00091 0.00099 0.79121 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007275 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-7.213059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252581 -0.723899 -0.117039 2 1 0 -2.202960 -1.222947 -0.293001 3 6 0 -0.105942 -1.423571 -0.092242 4 1 0 -0.110035 -2.502372 -0.232580 5 6 0 -1.252445 0.724124 0.117042 6 1 0 -2.202729 1.223350 0.293018 7 6 0 -0.105676 1.423583 0.092228 8 1 0 -0.109568 2.502385 0.232562 9 6 0 1.203918 -0.736839 0.223560 10 1 0 2.044681 -1.267245 -0.238631 11 1 0 1.372399 -0.791842 1.312646 12 6 0 1.204054 0.736608 -0.223588 13 1 0 1.372535 0.791583 -1.312675 14 1 0 2.044919 1.266856 0.238600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087765 0.000000 3 C 1.343480 2.116138 0.000000 4 H 2.117009 2.453756 1.087898 0.000000 5 C 1.466822 2.205153 2.443536 3.440583 0.000000 6 H 2.205154 2.515509 3.398696 4.305418 1.087765 7 C 2.443535 3.398695 2.853124 3.939371 1.343480 8 H 3.440583 4.305416 3.939372 5.026326 2.117009 9 C 2.480033 3.479937 1.512305 2.247586 2.859979 10 H 3.343942 4.248221 2.161261 2.483622 3.868216 11 H 2.989839 3.942987 2.135014 2.740666 3.258440 12 C 2.859981 3.930957 2.529766 3.495412 2.480035 13 H 3.258445 4.228739 2.929549 3.770247 2.989843 14 H 3.868215 4.952393 3.460355 4.367255 3.343941 6 7 8 9 10 6 H 0.000000 7 C 2.116138 0.000000 8 H 2.453754 1.087898 0.000000 9 C 3.930955 2.529764 3.495411 0.000000 10 H 4.952394 3.460355 4.367256 1.096282 0.000000 11 H 4.228732 2.929544 3.770244 1.103413 1.756255 12 C 3.479938 1.512306 2.247587 1.539801 2.173087 13 H 3.942991 2.135014 2.740662 2.173597 2.417462 14 H 4.248219 2.161260 2.483623 2.173085 2.578646 11 12 13 14 11 H 0.000000 12 C 2.173595 0.000000 13 H 3.065868 1.103412 0.000000 14 H 2.417456 1.096282 1.756257 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260643 -0.726137 -0.102892 2 1 0 -2.210984 -1.228596 -0.269087 3 6 0 -0.113951 -1.425104 -0.064443 4 1 0 -0.117961 -2.506438 -0.183706 5 6 0 -1.260620 0.726178 0.102892 6 1 0 -2.210943 1.228669 0.269090 7 6 0 -0.113904 1.425108 0.064442 8 1 0 -0.117879 2.506442 0.183700 9 6 0 1.195855 -0.732241 0.237906 10 1 0 2.036661 -1.271499 -0.213845 11 1 0 1.364333 -0.765971 1.327858 12 6 0 1.195881 0.732202 -0.237906 13 1 0 1.364363 0.765930 -1.327857 14 1 0 2.036702 1.271430 0.213853 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545999 5.0394525 2.6722085 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5391753033 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000000 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -233.418910089 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161978 -0.000291219 -0.000132399 2 1 -0.000051797 0.000111186 -0.000010226 3 6 -0.000188855 0.000106114 0.000034153 4 1 0.000149403 0.000002818 0.000011564 5 6 0.000163276 0.000291316 0.000132487 6 1 -0.000051978 -0.000111248 0.000010076 7 6 -0.000189256 -0.000105859 -0.000034214 8 1 0.000149469 -0.000003013 -0.000011466 9 6 -0.000104183 0.000002448 -0.000038929 10 1 0.000017936 -0.000077257 -0.000017541 11 1 0.000015431 -0.000015016 0.000133533 12 6 -0.000105125 -0.000002488 0.000039526 13 1 0.000015721 0.000014933 -0.000133775 14 1 0.000017980 0.000077285 0.000017212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291316 RMS 0.000109551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151954 RMS 0.000064350 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.18D-05 DEPred=-7.21D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3505D+00 7.2660D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09205 0.09330 0.09685 0.12029 Eigenvalues --- 0.12765 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28083 0.30976 0.31629 Eigenvalues --- 0.32383 0.32412 0.32894 0.33344 0.35140 Eigenvalues --- 0.35141 0.35176 0.35214 0.37299 0.53663 Eigenvalues --- 0.56025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.28843582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13323 0.02193 -0.33390 0.17874 Iteration 1 RMS(Cart)= 0.00226089 RMS(Int)= 0.00002042 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R4 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R7 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R8 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R11 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R12 2.90980 0.00005 0.00008 -0.00020 -0.00010 2.90971 R13 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R14 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 A1 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A2 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A3 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A4 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A5 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A6 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A7 2.07008 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 A8 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A9 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A10 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A11 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A12 2.07202 -0.00015 -0.00081 -0.00015 -0.00098 2.07104 A13 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A14 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A15 1.95408 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A16 1.84929 -0.00001 0.00013 -0.00001 0.00013 1.84942 A17 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A18 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A19 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A20 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A24 1.84929 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D2 -3.08614 0.00000 -0.00082 -0.00027 -0.00109 -3.08723 D3 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10517 D4 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03380 D5 0.19731 0.00001 0.00153 0.00107 0.00259 0.19990 D6 -2.92478 0.00004 0.00237 0.00085 0.00322 -2.92156 D7 -2.92478 0.00004 0.00236 0.00085 0.00322 -2.92156 D8 0.23632 0.00007 0.00321 0.00063 0.00385 0.24016 D9 -2.67146 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D10 1.58858 0.00001 -0.00164 -0.00039 -0.00202 1.58656 D11 -0.52213 -0.00001 -0.00091 -0.00101 -0.00193 -0.52406 D12 0.54047 -0.00003 -0.00299 -0.00043 -0.00342 0.53704 D13 -1.48267 0.00000 -0.00317 -0.00046 -0.00362 -1.48629 D14 2.68980 -0.00002 -0.00245 -0.00108 -0.00353 2.68627 D15 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D16 0.03555 -0.00003 -0.00171 -0.00005 -0.00175 0.03379 D17 -0.01631 0.00000 0.00066 -0.00021 0.00045 -0.01586 D18 -3.08614 0.00000 -0.00082 -0.00027 -0.00109 -3.08723 D19 -0.52213 -0.00001 -0.00091 -0.00101 -0.00193 -0.52405 D20 1.58859 0.00001 -0.00164 -0.00039 -0.00203 1.58656 D21 -2.67145 -0.00002 -0.00146 -0.00036 -0.00183 -2.67328 D22 2.68981 -0.00002 -0.00245 -0.00108 -0.00353 2.68628 D23 -1.48266 0.00000 -0.00317 -0.00046 -0.00363 -1.48629 D24 0.54048 -0.00003 -0.00299 -0.00043 -0.00343 0.53705 D25 0.73154 0.00005 0.00234 0.00139 0.00375 0.73529 D26 -1.36776 0.00003 0.00270 0.00091 0.00361 -1.36414 D27 2.89051 0.00001 0.00240 0.00073 0.00314 2.89365 D28 2.89051 0.00001 0.00240 0.00072 0.00314 2.89365 D29 0.79122 -0.00001 0.00276 0.00025 0.00301 0.79422 D30 -1.23370 -0.00003 0.00246 0.00006 0.00253 -1.23117 D31 -1.36776 0.00003 0.00271 0.00091 0.00362 -1.36414 D32 2.81613 0.00001 0.00307 0.00043 0.00349 2.81962 D33 0.79121 -0.00001 0.00277 0.00025 0.00301 0.79422 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006546 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-1.725832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252229 -0.723822 -0.118327 2 1 0 -2.202975 -1.221451 -0.296281 3 6 0 -0.105746 -1.423469 -0.092494 4 1 0 -0.108022 -2.502061 -0.234326 5 6 0 -1.252093 0.724047 0.118330 6 1 0 -2.202744 1.221853 0.296294 7 6 0 -0.105480 1.423482 0.092482 8 1 0 -0.107555 2.502074 0.234311 9 6 0 1.203432 -0.736421 0.224844 10 1 0 2.044857 -1.267857 -0.235170 11 1 0 1.370165 -0.789485 1.314588 12 6 0 1.203566 0.736191 -0.224871 13 1 0 1.370299 0.789226 -1.314616 14 1 0 2.045095 1.267469 0.235136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087759 0.000000 3 C 1.343354 2.116769 0.000000 4 H 2.117735 2.456140 1.087880 0.000000 5 C 1.467082 2.204777 2.443437 3.441081 0.000000 6 H 2.204777 2.514137 3.397983 4.305457 1.087759 7 C 2.443437 3.397983 2.852954 3.939124 1.343354 8 H 3.441081 4.305457 3.939124 5.026032 2.117735 9 C 2.479556 3.480004 1.512178 2.246827 2.859006 10 H 3.343711 4.248525 2.160940 2.481562 3.868142 11 H 2.989065 3.943200 2.135446 2.741731 3.255465 12 C 2.859007 3.929629 2.529022 3.493799 2.479556 13 H 3.255469 4.224703 2.927167 3.766302 2.989067 14 H 3.868142 4.952093 3.460434 4.366425 3.343711 6 7 8 9 10 6 H 0.000000 7 C 2.116769 0.000000 8 H 2.456140 1.087880 0.000000 9 C 3.929628 2.529022 3.493799 0.000000 10 H 4.952093 3.460434 4.366425 1.096373 0.000000 11 H 4.224699 2.927165 3.766301 1.103701 1.756644 12 C 3.480004 1.512178 2.246827 1.539750 2.173496 13 H 3.943201 2.135446 2.741729 2.173794 2.419053 14 H 4.248524 2.160940 2.481563 2.173495 2.578578 11 12 13 14 11 H 0.000000 12 C 2.173793 0.000000 13 H 3.066764 1.103701 0.000000 14 H 2.419051 1.096373 1.756644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260301 -0.726125 -0.103954 2 1 0 -2.211005 -1.227263 -0.272011 3 6 0 -0.113760 -1.425028 -0.064251 4 1 0 -0.115947 -2.506220 -0.184673 5 6 0 -1.260286 0.726151 0.103954 6 1 0 -2.210979 1.227309 0.272012 7 6 0 -0.113730 1.425030 0.064250 8 1 0 -0.115895 2.506223 0.184670 9 6 0 1.195359 -0.731716 0.239410 10 1 0 2.036830 -1.272097 -0.209976 11 1 0 1.362091 -0.763153 1.329992 12 6 0 1.195375 0.731691 -0.239410 13 1 0 1.362109 0.763126 -1.329991 14 1 0 2.036857 1.272054 0.209978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548313 5.0408590 2.6736281 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574847888 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 -0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030167 -0.000092255 -0.000010012 2 1 -0.000004132 0.000007444 -0.000002043 3 6 -0.000053563 -0.000003571 -0.000023736 4 1 0.000000047 -0.000007494 0.000005764 5 6 0.000030016 0.000092286 0.000010005 6 1 -0.000004112 -0.000007445 0.000002027 7 6 -0.000053460 0.000003569 0.000023712 8 1 0.000000025 0.000007506 -0.000005708 9 6 0.000044746 0.000043826 0.000053811 10 1 -0.000006902 -0.000006499 0.000005844 11 1 -0.000010302 0.000001059 -0.000034066 12 6 0.000044728 -0.000043802 -0.000053832 13 1 -0.000010330 -0.000001146 0.000034079 14 1 -0.000006928 0.000006521 -0.000005846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092286 RMS 0.000031874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070950 RMS 0.000014032 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.73D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3505D+00 4.8354D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.03D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02228 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05998 0.09006 0.09324 0.09588 0.12025 Eigenvalues --- 0.12284 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28066 0.30974 0.31660 Eigenvalues --- 0.32383 0.32894 0.32985 0.33239 0.35139 Eigenvalues --- 0.35140 0.35176 0.35215 0.38150 0.53658 Eigenvalues --- 0.55706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67909910D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25361 -0.28487 0.01600 0.05080 -0.03553 Iteration 1 RMS(Cart)= 0.00077475 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R4 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R7 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A4 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A5 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A6 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A7 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A8 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A9 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A12 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A13 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A14 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A15 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A17 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A19 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D2 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D3 3.10517 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D4 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D5 0.19990 0.00000 0.00061 0.00007 0.00068 0.20058 D6 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D7 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D8 0.24016 0.00000 0.00067 -0.00005 0.00062 0.24079 D9 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D10 1.58656 0.00000 -0.00101 -0.00019 -0.00120 1.58536 D11 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D12 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D13 -1.48629 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D14 2.68627 0.00000 -0.00103 0.00007 -0.00096 2.68532 D15 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D16 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D17 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01601 D18 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D19 -0.52405 0.00000 -0.00097 -0.00007 -0.00104 -0.52509 D20 1.58656 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D21 -2.67328 -0.00001 -0.00083 -0.00023 -0.00106 -2.67434 D22 2.68628 0.00000 -0.00103 0.00007 -0.00096 2.68532 D23 -1.48629 0.00000 -0.00107 -0.00005 -0.00113 -1.48742 D24 0.53705 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D25 0.73529 0.00001 0.00144 0.00011 0.00154 0.73683 D26 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36247 D27 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D28 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D29 0.79422 0.00000 0.00135 0.00025 0.00161 0.79583 D30 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D31 -1.36414 0.00001 0.00148 0.00019 0.00167 -1.36246 D32 2.81962 0.00000 0.00153 0.00027 0.00181 2.82143 D33 0.79422 0.00000 0.00135 0.00025 0.00161 0.79583 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-5.124581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252077 -0.723823 -0.118684 2 1 0 -2.202824 -1.221254 -0.297188 3 6 0 -0.105611 -1.423466 -0.092817 4 1 0 -0.107746 -2.502014 -0.235038 5 6 0 -1.251941 0.724048 0.118686 6 1 0 -2.202594 1.221657 0.297201 7 6 0 -0.105345 1.423478 0.092805 8 1 0 -0.107279 2.502028 0.235025 9 6 0 1.203384 -0.736250 0.225262 10 1 0 2.045176 -1.267925 -0.233798 11 1 0 1.369182 -0.788610 1.315129 12 6 0 1.203518 0.736019 -0.225289 13 1 0 1.369315 0.788350 -1.315157 14 1 0 2.045414 1.267538 0.233763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.343337 2.116828 0.000000 4 H 2.117781 2.456331 1.087887 0.000000 5 C 1.467200 2.204843 2.443486 3.441189 0.000000 6 H 2.204843 2.514183 3.397959 4.305507 1.087760 7 C 2.443486 3.397959 2.852989 3.939160 1.343337 8 H 3.441189 4.305507 3.939160 5.026072 2.117781 9 C 2.479464 3.480005 1.512252 2.246967 2.858750 10 H 3.343827 4.248730 2.161007 2.481542 3.868228 11 H 2.988481 3.942839 2.135502 2.742278 3.254213 12 C 2.858750 3.929282 2.528783 3.493475 2.479464 13 H 3.254214 4.223144 2.926030 3.764952 2.988482 14 H 3.868227 4.952123 3.460500 4.366394 3.343827 6 7 8 9 10 6 H 0.000000 7 C 2.116828 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929282 2.528783 3.493475 0.000000 10 H 4.952123 3.460500 4.366394 1.096371 0.000000 11 H 4.223143 2.926029 3.764951 1.103649 1.756669 12 C 3.480005 1.512252 2.246967 1.539666 2.173535 13 H 3.942840 2.135502 2.742277 2.173667 2.419585 14 H 4.248729 2.161007 2.481542 2.173534 2.578213 11 12 13 14 11 H 0.000000 12 C 2.173667 0.000000 13 H 3.066792 1.103649 0.000000 14 H 2.419584 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260198 -0.726160 -0.104181 2 1 0 -2.210900 -1.227148 -0.272704 3 6 0 -0.113669 -1.425043 -0.064321 4 1 0 -0.115707 -2.506221 -0.184941 5 6 0 -1.260193 0.726169 0.104181 6 1 0 -2.210891 1.227163 0.272704 7 6 0 -0.113660 1.425044 0.064320 8 1 0 -0.115690 2.506222 0.184939 9 6 0 1.195262 -0.731485 0.239954 10 1 0 2.037104 -1.272161 -0.208376 11 1 0 1.361059 -0.762021 1.330651 12 6 0 1.195267 0.731477 -0.239954 13 1 0 1.361065 0.762013 -1.330651 14 1 0 2.037113 1.272147 0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739991 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609426848 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007860 -0.000016779 -0.000001064 2 1 -0.000001289 0.000002003 0.000001839 3 6 -0.000016762 -0.000000048 0.000000813 4 1 -0.000001331 0.000000250 0.000003148 5 6 0.000007802 0.000016778 0.000001050 6 1 -0.000001286 -0.000002006 -0.000001840 7 6 -0.000016724 0.000000063 -0.000000822 8 1 -0.000001332 -0.000000250 -0.000003126 9 6 0.000018439 0.000010587 0.000007287 10 1 -0.000005567 0.000000643 0.000001005 11 1 -0.000001337 -0.000002046 -0.000004254 12 6 0.000018454 -0.000010572 -0.000007287 13 1 -0.000001356 0.000002012 0.000004257 14 1 -0.000005572 -0.000000634 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018454 RMS 0.000007583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012487 RMS 0.000003251 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.56D-08 DEPred=-5.12D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.21D-03 DXMaxT set to 8.03D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08895 0.09322 0.09414 0.12022 Eigenvalues --- 0.12088 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28056 0.30974 0.31387 Eigenvalues --- 0.32332 0.32383 0.32894 0.33386 0.35036 Eigenvalues --- 0.35140 0.35161 0.35176 0.35456 0.53657 Eigenvalues --- 0.54562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07425 -0.08681 0.00894 -0.00362 0.00724 Iteration 1 RMS(Cart)= 0.00021271 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R4 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A4 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A5 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A6 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A7 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A8 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A9 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00002 1.84950 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D2 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D3 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D4 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D5 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D6 -2.92091 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D7 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D8 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D9 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D10 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D11 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D12 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D13 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D14 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68558 D15 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D16 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D17 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D18 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D19 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D20 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D21 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D22 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68559 D23 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D24 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D25 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D26 -1.36247 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D27 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D28 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D29 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 D30 -1.22977 0.00000 -0.00041 -0.00006 -0.00047 -1.23023 D31 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D32 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D33 0.79583 0.00000 -0.00045 -0.00001 -0.00047 0.79536 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.787255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4672 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7261 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5487 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,3,9) 120.4049 -DE/DX = 0.0 ! ! A6 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.5487 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6676 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.8645 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5317 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.917 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -176.8888 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 177.906 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 1.9342 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 11.4925 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -167.3556 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -167.3557 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 13.7962 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -153.2283 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 90.8342 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -30.0857 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 30.7147 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -85.2228 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 153.8573 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 177.9059 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) 1.9341 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.917 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -176.8888 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -30.0857 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 90.8343 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 153.8574 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -85.2226 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 30.7148 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) 42.217 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -78.0635 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 165.8783 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 165.8783 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5977 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.4605 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -78.0635 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.656 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 45.5977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252077 -0.723823 -0.118684 2 1 0 -2.202824 -1.221254 -0.297188 3 6 0 -0.105611 -1.423466 -0.092817 4 1 0 -0.107746 -2.502014 -0.235038 5 6 0 -1.251941 0.724048 0.118686 6 1 0 -2.202594 1.221657 0.297201 7 6 0 -0.105345 1.423478 0.092805 8 1 0 -0.107279 2.502028 0.235025 9 6 0 1.203384 -0.736250 0.225262 10 1 0 2.045176 -1.267925 -0.233798 11 1 0 1.369182 -0.788610 1.315129 12 6 0 1.203518 0.736019 -0.225289 13 1 0 1.369315 0.788350 -1.315157 14 1 0 2.045414 1.267538 0.233763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.343337 2.116828 0.000000 4 H 2.117781 2.456331 1.087887 0.000000 5 C 1.467200 2.204843 2.443486 3.441189 0.000000 6 H 2.204843 2.514183 3.397959 4.305507 1.087760 7 C 2.443486 3.397959 2.852989 3.939160 1.343337 8 H 3.441189 4.305507 3.939160 5.026072 2.117781 9 C 2.479464 3.480005 1.512252 2.246967 2.858750 10 H 3.343827 4.248730 2.161007 2.481542 3.868228 11 H 2.988481 3.942839 2.135502 2.742278 3.254213 12 C 2.858750 3.929282 2.528783 3.493475 2.479464 13 H 3.254214 4.223144 2.926030 3.764952 2.988482 14 H 3.868227 4.952123 3.460500 4.366394 3.343827 6 7 8 9 10 6 H 0.000000 7 C 2.116828 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929282 2.528783 3.493475 0.000000 10 H 4.952123 3.460500 4.366394 1.096371 0.000000 11 H 4.223143 2.926029 3.764951 1.103649 1.756669 12 C 3.480005 1.512252 2.246967 1.539666 2.173535 13 H 3.942840 2.135502 2.742277 2.173667 2.419585 14 H 4.248729 2.161007 2.481542 2.173534 2.578213 11 12 13 14 11 H 0.000000 12 C 2.173667 0.000000 13 H 3.066792 1.103649 0.000000 14 H 2.419584 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260198 -0.726160 -0.104181 2 1 0 -2.210900 -1.227148 -0.272704 3 6 0 -0.113669 -1.425043 -0.064321 4 1 0 -0.115707 -2.506221 -0.184941 5 6 0 -1.260193 0.726169 0.104181 6 1 0 -2.210891 1.227163 0.272704 7 6 0 -0.113660 1.425044 0.064320 8 1 0 -0.115690 2.506222 0.184939 9 6 0 1.195262 -0.731485 0.239954 10 1 0 2.037104 -1.272161 -0.208376 11 1 0 1.361059 -0.762021 1.330651 12 6 0 1.195267 0.731477 -0.239954 13 1 0 1.361065 0.762013 -1.330651 14 1 0 2.037113 1.272147 0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.665112 -0.035830 0.435981 -0.047882 2 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 3 C 0.665112 -0.050021 4.934232 0.361438 -0.032211 0.005827 4 H -0.035830 -0.008026 0.361438 0.600692 0.005068 -0.000167 5 C 0.435981 -0.047882 -0.032211 0.005068 4.826546 0.361585 6 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 7 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 8 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008026 9 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 10 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 11 H -0.007369 -0.000178 -0.041263 0.002543 0.003809 0.000007 12 C -0.027372 -0.000093 -0.028050 0.003777 -0.035436 0.006482 13 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 14 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 7 8 9 10 11 12 1 C -0.032211 0.005068 -0.035436 0.003142 -0.007369 -0.027372 2 H 0.005827 -0.000167 0.006482 -0.000148 -0.000178 -0.000093 3 C -0.039849 0.000278 0.371965 -0.029602 -0.041263 -0.028050 4 H 0.000278 0.000013 -0.051529 -0.004162 0.002543 0.003777 5 C 0.665112 -0.035830 -0.027372 0.000777 0.003809 -0.035436 6 H -0.050021 -0.008026 -0.000093 0.000009 0.000007 0.006482 7 C 4.934232 0.361438 -0.028050 0.003799 0.001472 0.371965 8 H 0.361438 0.600692 0.003777 -0.000140 0.000035 -0.051529 9 C -0.028050 0.003777 5.031065 0.364904 0.359874 0.372943 10 H 0.003799 -0.000140 0.364904 0.599606 -0.037742 -0.032908 11 H 0.001472 0.000035 0.359874 -0.037742 0.606490 -0.036899 12 C 0.371965 -0.051529 0.372943 -0.032908 -0.036899 5.031065 13 H -0.041263 0.002543 -0.036899 -0.006978 0.006698 0.359874 14 H -0.029602 -0.004162 -0.032908 -0.000081 -0.006978 0.364904 13 14 1 C 0.003809 0.000777 2 H 0.000007 0.000009 3 C 0.001472 0.003799 4 H 0.000035 -0.000140 5 C -0.007369 0.003142 6 H -0.000178 -0.000148 7 C -0.041263 -0.029602 8 H 0.002543 -0.004162 9 C -0.036899 -0.032908 10 H -0.006978 -0.000081 11 H 0.006698 -0.006978 12 C 0.359874 0.364904 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122730 3 C -0.123125 4 H 0.126011 5 C -0.115919 6 H 0.122730 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.139524 11 H 0.149503 12 C -0.298724 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.002886 5 C 0.006810 7 C 0.002886 9 C -0.009696 12 C -0.009696 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609426848D+02 E-N=-9.769113283366D+02 KE= 2.310703021205D+02 1\1\GINC-CX1-140-3-4\FOpt\RB3LYP\6-31G(d)\C6H8\SCAN-USER-1\19-Oct-2017 \0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e\\Title Card Required\\0,1\C,-1.2520773422,-0.7238227273,-0.118683944 2\H,-2.2028244702,-1.2212544314,-0.2971884567\C,-0.1056108203,-1.42346 57737,-0.0928169443\H,-0.1077460506,-2.5020144562,-0.2350380983\C,-1.2 519413345,0.7240482711,0.118685832\H,-2.2025939118,1.2216567943,0.2972 011635\C,-0.1053452096,1.4234783379,0.0928049132\H,-0.1072785309,2.502 0275423,0.2350249984\C,1.2033836504,-0.7362498189,0.2252619631\H,2.045 1759503,-1.2679248345,-0.2337980826\H,1.369182219,-0.7886103888,1.3151 290577\C,1.203518018,0.7360192151,-0.2252886102\H,1.3693147713,0.78834 97108,-1.3151574407\H,2.0454140609,1.2675375594,0.233762649\\Version=E S64L-G09RevD.01\State=1-A\HF=-233.4189119\RMSD=2.608e-09\RMSF=7.583e-0 6\Dipole=0.1485156,-0.0000137,-0.000001\Quadrupole=1.1522417,0.8934699 ,-2.0457116,-0.0000219,0.0000148,0.3573604\PG=C01 [X(C6H8)]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 6 minutes 5.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 12:58:12 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2520773422,-0.7238227273,-0.1186839442 H,0,-2.2028244702,-1.2212544314,-0.2971884567 C,0,-0.1056108203,-1.4234657737,-0.0928169443 H,0,-0.1077460506,-2.5020144562,-0.2350380983 C,0,-1.2519413345,0.7240482711,0.118685832 H,0,-2.2025939118,1.2216567943,0.2972011635 C,0,-0.1053452096,1.4234783379,0.0928049132 H,0,-0.1072785309,2.5020275423,0.2350249984 C,0,1.2033836504,-0.7362498189,0.2252619631 H,0,2.0451759503,-1.2679248345,-0.2337980826 H,0,1.369182219,-0.7886103888,1.3151290577 C,0,1.203518018,0.7360192151,-0.2252886102 H,0,1.3693147713,0.7883497108,-1.3151574407 H,0,2.0454140609,1.2675375594,0.233762649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4672 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0878 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3433 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,12) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.7261 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7151 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.8079 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 120.4049 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.5487 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.7151 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7261 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(5,7,12) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(8,7,12) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 110.8645 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 108.4323 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9697 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5317 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(7,12,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(7,12,14) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9697 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.917 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -176.8888 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 177.906 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) 1.9342 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 11.4925 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -167.3556 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -167.3557 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) 13.7962 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,10) -153.2283 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,11) 90.8342 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,12) -30.0857 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,10) 30.7147 calculate D2E/DX2 analytically ! ! D13 D(4,3,9,11) -85.2228 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,12) 153.8573 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) 177.9059 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,12) 1.9341 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.917 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,12) -176.8888 calculate D2E/DX2 analytically ! ! D19 D(5,7,12,9) -30.0857 calculate D2E/DX2 analytically ! ! D20 D(5,7,12,13) 90.8343 calculate D2E/DX2 analytically ! ! D21 D(5,7,12,14) -153.2282 calculate D2E/DX2 analytically ! ! D22 D(8,7,12,9) 153.8574 calculate D2E/DX2 analytically ! ! D23 D(8,7,12,13) -85.2226 calculate D2E/DX2 analytically ! ! D24 D(8,7,12,14) 30.7148 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,7) 42.217 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -78.0635 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 165.8783 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,7) 165.8783 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 45.5977 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -70.4605 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,7) -78.0635 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 161.656 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 45.5977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252077 -0.723823 -0.118684 2 1 0 -2.202824 -1.221254 -0.297188 3 6 0 -0.105611 -1.423466 -0.092817 4 1 0 -0.107746 -2.502014 -0.235038 5 6 0 -1.251941 0.724048 0.118686 6 1 0 -2.202594 1.221657 0.297201 7 6 0 -0.105345 1.423478 0.092805 8 1 0 -0.107279 2.502028 0.235025 9 6 0 1.203384 -0.736250 0.225262 10 1 0 2.045176 -1.267925 -0.233798 11 1 0 1.369182 -0.788610 1.315129 12 6 0 1.203518 0.736019 -0.225289 13 1 0 1.369315 0.788350 -1.315157 14 1 0 2.045414 1.267538 0.233763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087760 0.000000 3 C 1.343337 2.116828 0.000000 4 H 2.117781 2.456331 1.087887 0.000000 5 C 1.467200 2.204843 2.443486 3.441189 0.000000 6 H 2.204843 2.514183 3.397959 4.305507 1.087760 7 C 2.443486 3.397959 2.852989 3.939160 1.343337 8 H 3.441189 4.305507 3.939160 5.026072 2.117781 9 C 2.479464 3.480005 1.512252 2.246967 2.858750 10 H 3.343827 4.248730 2.161007 2.481542 3.868228 11 H 2.988481 3.942839 2.135502 2.742278 3.254213 12 C 2.858750 3.929282 2.528783 3.493475 2.479464 13 H 3.254214 4.223144 2.926030 3.764952 2.988482 14 H 3.868227 4.952123 3.460500 4.366394 3.343827 6 7 8 9 10 6 H 0.000000 7 C 2.116828 0.000000 8 H 2.456331 1.087887 0.000000 9 C 3.929282 2.528783 3.493475 0.000000 10 H 4.952123 3.460500 4.366394 1.096371 0.000000 11 H 4.223143 2.926029 3.764951 1.103649 1.756669 12 C 3.480005 1.512252 2.246967 1.539666 2.173535 13 H 3.942840 2.135502 2.742277 2.173667 2.419585 14 H 4.248729 2.161007 2.481542 2.173534 2.578213 11 12 13 14 11 H 0.000000 12 C 2.173667 0.000000 13 H 3.066792 1.103649 0.000000 14 H 2.419584 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260198 -0.726160 -0.104181 2 1 0 -2.210900 -1.227148 -0.272704 3 6 0 -0.113669 -1.425043 -0.064321 4 1 0 -0.115707 -2.506221 -0.184941 5 6 0 -1.260193 0.726169 0.104181 6 1 0 -2.210891 1.227163 0.272704 7 6 0 -0.113660 1.425044 0.064320 8 1 0 -0.115690 2.506222 0.184939 9 6 0 1.195262 -0.731485 0.239954 10 1 0 2.037104 -1.272161 -0.208376 11 1 0 1.361059 -0.762021 1.330651 12 6 0 1.195267 0.731477 -0.239954 13 1 0 1.361065 0.762013 -1.330651 14 1 0 2.037113 1.272147 0.208377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411556 2.6739991 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609426848 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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. Keep R1 ints in memory in canonical form, NReq=17066706. Requested convergence on RMS density matrix=1.00D-08 within 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(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 18 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.42D-14 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 231 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.361585 0.665112 -0.035830 0.435981 -0.047882 2 H 0.361585 0.614979 -0.050021 -0.008026 -0.047882 -0.005102 3 C 0.665112 -0.050021 4.934231 0.361438 -0.032211 0.005827 4 H -0.035830 -0.008026 0.361438 0.600692 0.005068 -0.000167 5 C 0.435981 -0.047882 -0.032211 0.005068 4.826546 0.361585 6 H -0.047882 -0.005102 0.005827 -0.000167 0.361585 0.614979 7 C -0.032211 0.005827 -0.039849 0.000278 0.665112 -0.050021 8 H 0.005068 -0.000167 0.000278 0.000013 -0.035830 -0.008026 9 C -0.035436 0.006482 0.371965 -0.051529 -0.027372 -0.000093 10 H 0.003142 -0.000148 -0.029602 -0.004162 0.000777 0.000009 11 H -0.007369 -0.000178 -0.041263 0.002543 0.003809 0.000007 12 C -0.027372 -0.000093 -0.028050 0.003777 -0.035436 0.006482 13 H 0.003809 0.000007 0.001472 0.000035 -0.007369 -0.000178 14 H 0.000777 0.000009 0.003799 -0.000140 0.003142 -0.000148 7 8 9 10 11 12 1 C -0.032211 0.005068 -0.035436 0.003142 -0.007369 -0.027372 2 H 0.005827 -0.000167 0.006482 -0.000148 -0.000178 -0.000093 3 C -0.039849 0.000278 0.371965 -0.029602 -0.041263 -0.028050 4 H 0.000278 0.000013 -0.051529 -0.004162 0.002543 0.003777 5 C 0.665112 -0.035830 -0.027372 0.000777 0.003809 -0.035436 6 H -0.050021 -0.008026 -0.000093 0.000009 0.000007 0.006482 7 C 4.934231 0.361438 -0.028050 0.003799 0.001472 0.371965 8 H 0.361438 0.600692 0.003777 -0.000140 0.000035 -0.051529 9 C -0.028050 0.003777 5.031065 0.364904 0.359874 0.372943 10 H 0.003799 -0.000140 0.364904 0.599606 -0.037742 -0.032908 11 H 0.001472 0.000035 0.359874 -0.037742 0.606490 -0.036899 12 C 0.371965 -0.051529 0.372943 -0.032908 -0.036899 5.031065 13 H -0.041263 0.002543 -0.036899 -0.006978 0.006698 0.359874 14 H -0.029602 -0.004162 -0.032908 -0.000081 -0.006978 0.364904 13 14 1 C 0.003809 0.000777 2 H 0.000007 0.000009 3 C 0.001472 0.003799 4 H 0.000035 -0.000140 5 C -0.007369 0.003142 6 H -0.000178 -0.000148 7 C -0.041263 -0.029602 8 H 0.002543 -0.004162 9 C -0.036899 -0.032908 10 H -0.006978 -0.000081 11 H 0.006698 -0.006978 12 C 0.359874 0.364904 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 H 0.122729 3 C -0.123125 4 H 0.126011 5 C -0.115919 6 H 0.122729 7 C -0.123125 8 H 0.126011 9 C -0.298724 10 H 0.139524 11 H 0.149503 12 C -0.298724 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 3 C 0.002886 5 C 0.006810 7 C 0.002886 9 C -0.009697 12 C -0.009697 APT charges: 1 1 C 0.000927 2 H 0.001357 3 C -0.029413 4 H -0.002467 5 C 0.000927 6 H 0.001357 7 C -0.029413 8 H -0.002467 9 C 0.103924 10 H -0.031001 11 H -0.043327 12 C 0.103924 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 3 C -0.031880 5 C 0.002284 7 C -0.031880 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609426848D+02 E-N=-9.769113269324D+02 KE= 2.310703017350D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5878 -7.8226 -4.9416 0.0004 0.0005 0.0007 Low frequencies --- 189.1882 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949467 1.1421442 3.9889879 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1882 300.9957 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 2 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 5 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 6 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 7 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 8 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 9 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 10 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 11 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 12 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 13 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 14 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 4 5 6 A A A Frequencies -- 519.3753 572.5835 674.7484 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 2 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 3 6 0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 4 1 0.01 -0.02 0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 5 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 6 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 7 6 0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 8 1 0.01 0.02 -0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 9 6 -0.01 0.02 -0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 10 1 0.13 0.05 0.23 0.03 -0.19 0.03 0.13 -0.01 0.16 11 1 -0.31 0.07 0.04 0.18 0.07 0.03 -0.19 -0.02 0.03 12 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 13 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 0.19 -0.02 0.03 14 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 -0.13 -0.01 0.16 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 -0.04 0.13 0.08 0.02 0.04 2 1 0.13 0.06 -0.23 0.02 0.03 -0.26 0.14 -0.04 -0.05 3 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 0.10 0.13 0.03 4 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 0.31 0.15 -0.06 5 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 0.08 -0.02 -0.04 6 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 0.14 0.04 0.05 7 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 0.10 -0.13 -0.03 8 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 0.31 -0.15 0.06 9 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 0.16 -0.06 10 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 -0.25 0.29 -0.30 11 1 -0.22 0.42 -0.03 0.10 0.00 0.01 0.05 0.04 -0.10 12 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 -0.16 0.06 13 1 0.22 0.42 -0.03 0.10 0.00 -0.01 0.05 -0.04 0.10 14 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 -0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.2284 971.2258 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.02 0.12 0.20 0.06 0.02 0.01 0.08 2 1 -0.18 0.24 0.08 0.04 0.38 0.05 0.07 0.12 -0.51 3 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 4 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 5 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 6 1 0.18 0.24 0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 7 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 8 1 0.23 -0.15 -0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 9 6 0.15 0.05 0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 10 1 0.33 0.34 0.04 -0.11 -0.19 0.02 -0.01 0.08 -0.05 11 1 0.13 0.16 0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 12 6 -0.15 0.05 0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 13 1 -0.13 0.16 0.03 -0.05 0.12 -0.04 0.02 -0.08 -0.01 14 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6116 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 2 1 -0.07 -0.05 0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 3 6 -0.01 -0.01 0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 1 0.04 0.04 -0.39 0.00 0.14 0.21 0.02 -0.04 0.14 5 6 0.01 -0.02 0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 6 1 -0.07 0.05 -0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 7 6 -0.01 0.01 -0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 8 1 0.04 -0.04 0.39 0.00 0.14 0.21 0.02 0.04 -0.14 9 6 0.00 0.02 0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 10 1 -0.01 0.03 -0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 11 1 0.06 0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 12 6 0.00 -0.02 -0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 13 1 0.06 -0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 14 1 -0.01 -0.03 0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 16 17 18 A A A Frequencies -- 1078.0505 1182.5798 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 5 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 6 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 7 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 8 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 9 6 0.06 0.13 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 10 1 0.18 0.38 -0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 11 1 0.21 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 12 6 0.06 -0.13 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 13 1 0.21 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 14 1 0.18 -0.38 0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4662 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 3 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 4 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 5 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 6 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 7 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 8 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 9 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 10 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 11 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 12 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 13 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 14 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 2 1 0.06 -0.08 -0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 3 6 -0.03 -0.03 0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 4 1 -0.13 -0.02 -0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 5 6 0.02 0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 6 1 0.06 0.08 0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 7 6 -0.03 0.03 -0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 8 1 -0.13 0.02 0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 9 6 0.05 0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 10 1 -0.12 -0.10 0.00 -0.16 -0.36 0.03 0.08 0.04 0.06 11 1 -0.26 -0.59 0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 12 6 0.05 -0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 13 1 -0.26 0.59 -0.05 0.12 -0.13 0.03 0.10 0.01 0.00 14 1 -0.12 0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4702 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 2 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 5 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 6 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 8 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 9 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 10 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 11 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 12 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 13 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 14 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 28 29 30 A A A Frequencies -- 1724.2951 2979.8662 2991.0234 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 10 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 11 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 12 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 13 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 14 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6361 3075.9604 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3608 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 9 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 10 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 -0.02 0.01 0.01 11 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 12 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 13 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 2 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 4 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 5 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 6 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 7 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 8 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03715 358.00148 674.92214 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484069 -100.125769 Total V=0 0.994788D+13 12.997731 29.928381 Vib (Bot) 0.110805D-55 -55.955441 -128.842164 Vib (Bot) 1 0.105820D+01 0.024569 0.056571 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526359 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513052 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007891 -0.000016773 -0.000001058 2 1 -0.000001291 0.000002002 0.000001837 3 6 -0.000016790 -0.000000030 0.000000812 4 1 -0.000001328 0.000000250 0.000003148 5 6 0.000007834 0.000016772 0.000001044 6 1 -0.000001287 -0.000002005 -0.000001839 7 6 -0.000016753 0.000000044 -0.000000822 8 1 -0.000001329 -0.000000250 -0.000003126 9 6 0.000018424 0.000010577 0.000007286 10 1 -0.000005561 0.000000642 0.000001003 11 1 -0.000001333 -0.000002044 -0.000004252 12 6 0.000018439 -0.000010562 -0.000007286 13 1 -0.000001352 0.000002010 0.000004255 14 1 -0.000005566 -0.000000633 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018439 RMS 0.000007584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012479 RMS 0.000003251 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018691 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R4 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A4 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A5 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A6 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A7 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A8 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A9 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A14 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D2 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D3 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D4 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D5 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D6 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D7 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D8 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D9 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D10 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D11 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D12 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D13 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D14 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D15 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D16 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D17 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D19 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D20 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D21 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D22 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D23 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D24 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D25 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D26 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D27 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D28 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D29 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D30 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 D31 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D32 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D33 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.690843D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4672 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R5 R(3,9) 1.5123 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,12) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7261 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5487 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7151 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.8079 -DE/DX = 0.0 ! ! A5 A(1,3,9) 120.4049 -DE/DX = 0.0 ! ! A6 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.5487 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7151 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7261 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(5,7,12) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,7,12) 118.6676 -DE/DX = 0.0 ! ! A13 A(3,9,10) 110.8645 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.4323 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9697 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9451 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5317 -DE/DX = 0.0 ! ! A19 A(7,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(7,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(7,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9697 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.917 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -176.8888 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 177.906 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) 1.9342 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 11.4925 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -167.3556 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -167.3557 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 13.7962 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) -153.2283 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) 90.8342 -DE/DX = 0.0 ! ! D11 D(1,3,9,12) -30.0857 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) 30.7147 -DE/DX = 0.0 ! ! D13 D(4,3,9,11) -85.2228 -DE/DX = 0.0 ! ! D14 D(4,3,9,12) 153.8573 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) 177.9059 -DE/DX = 0.0 ! ! D16 D(1,5,7,12) 1.9341 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.917 -DE/DX = 0.0 ! ! D18 D(6,5,7,12) -176.8888 -DE/DX = 0.0 ! ! D19 D(5,7,12,9) -30.0857 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 90.8343 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -153.2282 -DE/DX = 0.0 ! ! D22 D(8,7,12,9) 153.8574 -DE/DX = 0.0 ! ! D23 D(8,7,12,13) -85.2226 -DE/DX = 0.0 ! ! D24 D(8,7,12,14) 30.7148 -DE/DX = 0.0 ! ! D25 D(3,9,12,7) 42.217 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -78.0635 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 165.8783 -DE/DX = 0.0 ! ! D28 D(10,9,12,7) 165.8783 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 45.5977 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -70.4605 -DE/DX = 0.0 ! ! D31 D(11,9,12,7) -78.0635 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 161.656 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Oct 19 12:59:54 2017.