Entering Link 1 = C:\G09W\l1.exe PID= 2656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 22-Mar-2010 ****************************************** %chk=D:\ypl07M3\tutorial\transition state\Transition_state_chair_Redundant_opt.c hk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ Transition_state_chair_Redundant_opt ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97684 -1.20633 0.25684 H 0.82244 -1.27791 1.31751 H 1.30052 -2.12603 -0.19828 C 1.41243 -0.00027 -0.27771 H 1.80424 -0.00038 -1.27967 C 0.97723 1.20603 0.25672 H 0.82317 1.27794 1.31743 H 1.30114 2.12552 -0.19867 C -0.97724 -1.20596 -0.25685 H -0.82304 -1.27763 -1.31754 H -1.30101 -2.12558 0.19836 C -1.41249 0.0002 0.27771 H -1.80418 0.00021 1.27972 C -0.97683 1.20629 -0.25671 H -0.82261 1.27808 -1.31741 H -1.30028 2.126 0.19857 The following ModRedundant input section has been read: B 6 14 2.2000 F B 1 9 2.2000 F Iteration 1 RMS(Cart)= 0.02947591 RMS(Int)= 0.04846724 Iteration 2 RMS(Cart)= 0.01630262 RMS(Int)= 0.04519315 Iteration 3 RMS(Cart)= 0.00739650 RMS(Int)= 0.04485593 Iteration 4 RMS(Cart)= 0.00061531 RMS(Int)= 0.04485510 Iteration 5 RMS(Cart)= 0.00006506 RMS(Int)= 0.04485509 Iteration 6 RMS(Cart)= 0.00000765 RMS(Int)= 0.04485509 Iteration 7 RMS(Cart)= 0.00000090 RMS(Int)= 0.04485509 Iteration 1 RMS(Cart)= 0.02726128 RMS(Int)= 0.02255245 Iteration 2 RMS(Cart)= 0.01424713 RMS(Int)= 0.02519062 Iteration 3 RMS(Cart)= 0.00727188 RMS(Int)= 0.02816958 Iteration 4 RMS(Cart)= 0.00366621 RMS(Int)= 0.02994794 Iteration 5 RMS(Cart)= 0.00183683 RMS(Int)= 0.03089309 Iteration 6 RMS(Cart)= 0.00091738 RMS(Int)= 0.03137701 Iteration 7 RMS(Cart)= 0.00045745 RMS(Int)= 0.03162108 Iteration 8 RMS(Cart)= 0.00022793 RMS(Int)= 0.03174336 Iteration 9 RMS(Cart)= 0.00011352 RMS(Int)= 0.03180443 Iteration 10 RMS(Cart)= 0.00005653 RMS(Int)= 0.03183487 Iteration 11 RMS(Cart)= 0.00002815 RMS(Int)= 0.03185004 Iteration 12 RMS(Cart)= 0.00001401 RMS(Int)= 0.03185760 Iteration 13 RMS(Cart)= 0.00000698 RMS(Int)= 0.03186136 Iteration 14 RMS(Cart)= 0.00000347 RMS(Int)= 0.03186324 Iteration 15 RMS(Cart)= 0.00000173 RMS(Int)= 0.03186417 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.03186463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0603 estimate D2E/DX2 ! ! R2 R(1,3) 1.0389 estimate D2E/DX2 ! ! R3 R(1,4) 1.3894 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,10) 2.4229 estimate D2E/DX2 ! ! R6 R(1,11) 2.5272 estimate D2E/DX2 ! ! R7 R(2,9) 2.4228 estimate D2E/DX2 ! ! R8 R(3,9) 2.5274 estimate D2E/DX2 ! ! R9 R(4,5) 1.0759 estimate D2E/DX2 ! ! R10 R(4,6) 1.3894 estimate D2E/DX2 ! ! R11 R(6,7) 1.0603 estimate D2E/DX2 ! ! R12 R(6,8) 1.0388 estimate D2E/DX2 ! ! R13 R(6,14) 2.2 Frozen ! ! R14 R(6,15) 2.4228 estimate D2E/DX2 ! ! R15 R(6,16) 2.5272 estimate D2E/DX2 ! ! R16 R(7,14) 2.4229 estimate D2E/DX2 ! ! R17 R(8,14) 2.5273 estimate D2E/DX2 ! ! R18 R(9,10) 1.0603 estimate D2E/DX2 ! ! R19 R(9,11) 1.0389 estimate D2E/DX2 ! ! R20 R(9,12) 1.3894 estimate D2E/DX2 ! ! R21 R(12,13) 1.0759 estimate D2E/DX2 ! ! R22 R(12,14) 1.3894 estimate D2E/DX2 ! ! R23 R(14,15) 1.0603 estimate D2E/DX2 ! ! R24 R(14,16) 1.0389 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.7897 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7504 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.893 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6724 estimate D2E/DX2 ! ! A5 A(1,4,6) 116.4186 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.6714 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.7558 estimate D2E/DX2 ! ! A8 A(4,6,8) 122.8896 estimate D2E/DX2 ! ! A9 A(7,6,8) 112.7861 estimate D2E/DX2 ! ! A10 A(10,9,11) 112.7888 estimate D2E/DX2 ! ! A11 A(10,9,12) 119.7517 estimate D2E/DX2 ! ! A12 A(11,9,12) 122.8927 estimate D2E/DX2 ! ! A13 A(9,12,13) 119.6731 estimate D2E/DX2 ! ! A14 A(9,12,14) 116.4115 estimate D2E/DX2 ! ! A15 A(13,12,14) 119.6726 estimate D2E/DX2 ! ! A16 A(12,14,15) 119.7547 estimate D2E/DX2 ! ! A17 A(12,14,16) 122.8978 estimate D2E/DX2 ! ! A18 A(15,14,16) 112.7826 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 168.5712 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -34.6149 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.2824 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 171.0963 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 34.6338 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -171.0824 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -168.5521 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -14.2682 estimate D2E/DX2 ! ! D9 D(10,9,12,13) 168.568 estimate D2E/DX2 ! ! D10 D(10,9,12,14) -34.6315 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 14.2789 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 171.0794 estimate D2E/DX2 ! ! D13 D(9,12,14,15) 34.6301 estimate D2E/DX2 ! ! D14 D(9,12,14,16) -171.0776 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -168.5693 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -14.277 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075698 -1.181142 0.229025 2 1 0 0.834238 -1.229138 1.260317 3 1 0 1.271944 -2.114753 -0.182187 4 6 0 1.572870 -0.000297 -0.308441 5 1 0 1.989035 -0.000415 -1.300571 6 6 0 1.076118 1.180809 0.228912 7 1 0 0.834931 1.229186 1.260244 8 1 0 1.272560 2.114248 -0.182556 9 6 0 -1.076086 -1.180727 -0.229036 10 1 0 -0.834799 -1.228843 -1.260357 11 1 0 -1.272434 -2.114287 0.182267 12 6 0 -1.572949 0.000225 0.308443 13 1 0 -1.988998 0.000237 1.300617 14 6 0 -1.075719 1.181090 -0.228903 15 1 0 -0.834379 1.229296 -1.260213 16 1 0 -1.271705 2.114694 0.182455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.060269 0.000000 3 H 1.038863 1.748347 0.000000 4 C 1.389404 2.125236 2.139490 0.000000 5 H 2.137279 3.066180 2.497083 1.075878 0.000000 6 C 2.361951 2.632517 3.326873 1.389433 2.137295 7 H 2.632691 2.458323 3.667903 2.125313 3.066211 8 H 3.326823 3.667729 4.229001 2.139471 2.497017 9 C 2.199999 2.422778 2.527418 2.901152 3.454893 10 H 2.422918 3.023158 2.526985 2.865718 3.079722 11 H 2.527187 2.526608 2.570348 3.578478 4.159861 12 C 2.901252 2.865649 3.578724 3.205733 3.908536 13 H 3.454900 3.079554 4.160004 3.908449 4.752991 14 C 3.227759 3.416856 4.046762 2.901211 3.455017 15 H 3.417080 3.896313 4.096511 2.865767 3.079851 16 H 4.046604 4.096095 4.948872 3.578516 4.159985 6 7 8 9 10 6 C 0.000000 7 H 1.060263 0.000000 8 H 1.038847 1.748293 0.000000 9 C 3.227778 3.417253 4.046623 0.000000 10 H 3.417009 3.896580 4.096203 1.060263 0.000000 11 H 4.046669 4.096563 4.948798 1.038873 1.748342 12 C 2.901320 2.866035 3.578700 1.389390 2.125231 13 H 3.455031 3.080020 4.160121 2.137271 3.066171 14 C 2.199999 2.422902 2.527320 2.361817 2.632436 15 H 2.422776 3.023128 2.526594 2.632482 2.458140 16 H 2.527166 2.526593 2.570315 3.326769 3.667675 11 12 13 14 15 11 H 0.000000 12 C 2.139483 0.000000 13 H 2.497075 1.075875 0.000000 14 C 3.326750 1.389396 2.137270 0.000000 15 H 3.667723 2.125273 3.066201 1.060269 0.000000 16 H 4.228982 2.139533 2.497144 1.038866 1.748278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.068800 -1.180989 0.260010 2 1 0 0.797658 -1.229016 1.283897 3 1 0 1.276974 -2.114573 -0.145355 4 6 0 1.581124 -0.000076 -0.262878 5 1 0 2.025774 -0.000137 -1.242573 6 6 0 1.068890 1.180962 0.259894 7 1 0 0.798006 1.229307 1.283828 8 1 0 1.277005 2.114428 -0.145735 9 6 0 -1.068854 -1.180879 -0.260017 10 1 0 -0.797870 -1.228964 -1.283938 11 1 0 -1.276870 -2.114466 0.145449 12 6 0 -1.581202 0.000004 0.262877 13 1 0 -2.025738 -0.000040 1.242620 14 6 0 -1.068824 1.180938 -0.259889 15 1 0 -0.797801 1.229176 -1.283798 16 1 0 -1.276742 2.114516 0.145630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7777596 3.4381087 2.2629368 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2279853160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598025301 A.U. after 11 cycles Convg = 0.3695D-08 -V/T = 2.0011 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16582 -11.16520 -11.16497 -11.16467 -11.16095 Alpha occ. eigenvalues -- -11.16079 -1.08993 -1.04461 -0.94271 -0.88015 Alpha occ. eigenvalues -- -0.77519 -0.75263 -0.66198 -0.64651 -0.60006 Alpha occ. eigenvalues -- -0.57846 -0.53176 -0.52012 -0.51578 -0.49732 Alpha occ. eigenvalues -- -0.47624 -0.31133 -0.29144 Alpha virt. eigenvalues -- 0.15572 0.15749 0.29134 0.29186 0.31693 Alpha virt. eigenvalues -- 0.32130 0.32348 0.33797 0.37616 0.39353 Alpha virt. eigenvalues -- 0.39606 0.39865 0.41797 0.53069 0.54061 Alpha virt. eigenvalues -- 0.57025 0.57507 0.86794 0.88178 0.89130 Alpha virt. eigenvalues -- 0.93355 0.99981 1.00481 1.04419 1.05939 Alpha virt. eigenvalues -- 1.07344 1.08010 1.11883 1.13883 1.17989 Alpha virt. eigenvalues -- 1.22981 1.28800 1.31336 1.32077 1.35676 Alpha virt. eigenvalues -- 1.36153 1.38658 1.40572 1.44181 1.46244 Alpha virt. eigenvalues -- 1.47451 1.52387 1.60179 1.60989 1.61753 Alpha virt. eigenvalues -- 1.74985 1.87408 1.88339 2.17165 2.31247 Alpha virt. eigenvalues -- 2.69849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315575 0.396325 0.388705 0.445205 -0.038736 -0.125813 2 H 0.396325 0.466870 -0.027505 -0.049489 0.002099 0.000002 3 H 0.388705 -0.027505 0.471057 -0.041660 -0.001756 0.003680 4 C 0.445205 -0.049489 -0.041660 5.239490 0.403895 0.445212 5 H -0.038736 0.002099 -0.001756 0.403895 0.459842 -0.038734 6 C -0.125813 0.000002 0.003680 0.445212 -0.038734 5.315571 7 H 0.000000 0.001912 -0.000004 -0.049474 0.002098 0.396320 8 H 0.003681 -0.000004 -0.000063 -0.041665 -0.001757 0.388702 9 C 0.099244 -0.013588 -0.009778 -0.026355 0.000031 -0.023165 10 H -0.013581 0.000814 -0.000537 -0.004078 0.000210 0.000364 11 H -0.009787 -0.000538 0.000397 0.000508 -0.000008 0.000239 12 C -0.026355 -0.004078 0.000508 -0.016037 -0.000105 -0.026351 13 H 0.000031 0.000210 -0.000008 -0.000105 0.000001 0.000032 14 C -0.023162 0.000364 0.000239 -0.026354 0.000032 0.099259 15 H 0.000364 0.000004 -0.000009 -0.004077 0.000210 -0.013586 16 H 0.000239 -0.000009 -0.000001 0.000508 -0.000008 -0.009786 7 8 9 10 11 12 1 C 0.000000 0.003681 0.099244 -0.013581 -0.009787 -0.026355 2 H 0.001912 -0.000004 -0.013588 0.000814 -0.000538 -0.004078 3 H -0.000004 -0.000063 -0.009778 -0.000537 0.000397 0.000508 4 C -0.049474 -0.041665 -0.026355 -0.004078 0.000508 -0.016037 5 H 0.002098 -0.001757 0.000031 0.000210 -0.000008 -0.000105 6 C 0.396320 0.388702 -0.023165 0.000364 0.000239 -0.026351 7 H 0.466864 -0.027512 0.000364 0.000004 -0.000009 -0.004075 8 H -0.027512 0.471076 0.000239 -0.000009 -0.000001 0.000508 9 C 0.000364 0.000239 5.315566 0.396324 0.388703 0.445216 10 H 0.000004 -0.000009 0.396324 0.466862 -0.027505 -0.049487 11 H -0.000009 -0.000001 0.388703 -0.027505 0.471063 -0.041662 12 C -0.004075 0.000508 0.445216 -0.049487 -0.041662 5.239518 13 H 0.000210 -0.000008 -0.038735 0.002099 -0.001756 0.403898 14 C -0.013580 -0.009779 -0.125857 0.000000 0.003682 0.445210 15 H 0.000814 -0.000538 0.000000 0.001913 -0.000004 -0.049481 16 H -0.000538 0.000397 0.003682 -0.000004 -0.000063 -0.041652 13 14 15 16 1 C 0.000031 -0.023162 0.000364 0.000239 2 H 0.000210 0.000364 0.000004 -0.000009 3 H -0.000008 0.000239 -0.000009 -0.000001 4 C -0.000105 -0.026354 -0.004077 0.000508 5 H 0.000001 0.000032 0.000210 -0.000008 6 C 0.000032 0.099259 -0.013586 -0.009786 7 H 0.000210 -0.013580 0.000814 -0.000538 8 H -0.000008 -0.009779 -0.000538 0.000397 9 C -0.038735 -0.125857 0.000000 0.003682 10 H 0.002099 0.000000 0.001913 -0.000004 11 H -0.001756 0.003682 -0.000004 -0.000063 12 C 0.403898 0.445210 -0.049481 -0.041652 13 H 0.459841 -0.038736 0.002098 -0.001756 14 C -0.038736 5.315546 0.396321 0.388701 15 H 0.002098 0.396321 0.466875 -0.027514 16 H -0.001756 0.388701 -0.027514 0.471063 Mulliken atomic charges: 1 1 C -0.411936 2 H 0.226610 3 H 0.216736 4 C -0.275524 5 H 0.212685 6 C -0.411945 7 H 0.226606 8 H 0.216734 9 C -0.411890 10 H 0.226611 11 H 0.216741 12 C -0.275575 13 H 0.212683 14 C -0.411886 15 H 0.226610 16 H 0.216742 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031410 4 C -0.062839 6 C 0.031394 9 C 0.031462 12 C -0.062892 14 C 0.031465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 601.9382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9485 YY= -35.5159 ZZ= -37.0135 XY= 0.0002 XZ= -2.7954 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1225 YY= 3.3100 ZZ= 1.8125 XY= 0.0002 XZ= -2.7954 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0010 XXY= -0.0010 XXZ= -0.0006 XZZ= -0.0002 YZZ= 0.0007 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.4835 YYYY= -292.6575 ZZZZ= -84.0958 XXXY= 0.0004 XXXZ= -19.8862 YYYX= -0.0009 YYYZ= -0.0004 ZZZX= -4.6654 ZZZY= 0.0009 XXYY= -122.9235 XXZZ= -82.8622 YYZZ= -66.8144 XXYZ= 0.0007 YYXZ= -3.9530 ZZXY= 0.0013 N-N= 2.272279853160D+02 E-N=-9.927887820042D+02 KE= 2.313340009640D+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 -0.011276525 0.016111220 0.007392755 2 1 0.000589266 0.003061412 0.010673000 3 1 0.011462856 -0.024535465 -0.014654660 4 6 -0.034969639 0.000019230 0.002322847 5 1 0.000406962 -0.000000186 0.001164136 6 6 -0.011279653 -0.016121353 0.007386128 7 1 0.000580904 -0.003071270 0.010677661 8 1 0.011477499 0.024543464 -0.014667570 9 6 0.011270726 0.016051983 -0.007388266 10 1 -0.000580370 0.003062609 -0.010675376 11 1 -0.011477035 -0.024525583 0.014647073 12 6 0.034986818 0.000000600 -0.002296217 13 1 -0.000413036 -0.000000158 -0.001164619 14 6 0.011287248 -0.016054447 -0.007403419 15 1 -0.000590463 -0.003071621 -0.010675060 16 1 -0.011475558 0.024529565 0.014661585 ------------------------------------------------------------------- Cartesian Forces: Max 0.034986818 RMS 0.013316127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031065754 RMS 0.013013461 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02003 0.02174 0.02175 0.02179 0.02254 Eigenvalues --- 0.02263 0.02264 0.02266 0.02432 0.02441 Eigenvalues --- 0.02488 0.02627 0.02633 0.02667 0.13120 Eigenvalues --- 0.14398 0.14541 0.14585 0.15270 0.15402 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17813 Eigenvalues --- 0.20839 0.36217 0.36497 0.36497 0.37064 Eigenvalues --- 0.37620 0.37878 0.39199 0.39416 0.39468 Eigenvalues --- 0.41454 0.45255 0.47093 0.47421 0.47423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.64762535D-02 EMin= 2.00326213D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05726511 RMS(Int)= 0.00203842 Iteration 2 RMS(Cart)= 0.00308927 RMS(Int)= 0.00067272 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00067270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067270 Iteration 1 RMS(Cart)= 0.00033632 RMS(Int)= 0.00029082 Iteration 2 RMS(Cart)= 0.00017291 RMS(Int)= 0.00032512 Iteration 3 RMS(Cart)= 0.00008892 RMS(Int)= 0.00036473 Iteration 4 RMS(Cart)= 0.00004574 RMS(Int)= 0.00038915 Iteration 5 RMS(Cart)= 0.00002353 RMS(Int)= 0.00040257 Iteration 6 RMS(Cart)= 0.00001210 RMS(Int)= 0.00040967 Iteration 7 RMS(Cart)= 0.00000622 RMS(Int)= 0.00041338 Iteration 8 RMS(Cart)= 0.00000320 RMS(Int)= 0.00041529 Iteration 9 RMS(Cart)= 0.00000165 RMS(Int)= 0.00041628 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00041679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00362 0.00623 0.00000 0.00649 0.00684 2.01045 R2 1.96317 0.03057 0.00000 0.03118 0.03205 1.99522 R3 2.62559 -0.00229 0.00000 -0.00221 -0.00221 2.62338 R4 4.15740 -0.02970 0.00000 0.00000 0.00000 4.15740 R5 4.57865 0.00925 0.00000 0.09010 0.08935 4.66800 R6 4.77569 -0.00109 0.00000 0.02575 0.02403 4.79972 R7 4.57839 0.00925 0.00000 0.09010 0.08934 4.66773 R8 4.77613 -0.00111 0.00000 0.02562 0.02391 4.80003 R9 2.03312 -0.00092 0.00000 -0.00112 -0.00112 2.03199 R10 2.62565 -0.00230 0.00000 -0.00223 -0.00223 2.62342 R11 2.00361 0.00624 0.00000 0.00650 0.00684 2.01045 R12 1.96314 0.03059 0.00000 0.03120 0.03207 1.99521 R13 4.15739 -0.02970 0.00000 0.00000 0.00000 4.15740 R14 4.57838 0.00926 0.00000 0.09017 0.08941 4.66780 R15 4.77565 -0.00109 0.00000 0.02575 0.02403 4.79968 R16 4.57862 0.00924 0.00000 0.09009 0.08933 4.66795 R17 4.77594 -0.00111 0.00000 0.02565 0.02394 4.79988 R18 2.00361 0.00623 0.00000 0.00650 0.00684 2.01045 R19 1.96319 0.03055 0.00000 0.03117 0.03204 1.99523 R20 2.62557 -0.00226 0.00000 -0.00218 -0.00218 2.62339 R21 2.03311 -0.00091 0.00000 -0.00112 -0.00112 2.03199 R22 2.62558 -0.00227 0.00000 -0.00219 -0.00218 2.62339 R23 2.00362 0.00623 0.00000 0.00649 0.00683 2.01045 R24 1.96317 0.03056 0.00000 0.03117 0.03205 1.99522 A1 1.96855 0.00566 0.00000 0.01537 0.01547 1.98402 A2 2.09004 0.00168 0.00000 0.00751 0.00726 2.09730 A3 2.14489 -0.00777 0.00000 -0.01170 -0.01252 2.13237 A4 2.08868 -0.01276 0.00000 -0.01466 -0.01608 2.07260 A5 2.03189 0.03104 0.00000 0.05923 0.05894 2.09083 A6 2.08866 -0.01277 0.00000 -0.01466 -0.01608 2.07258 A7 2.09013 0.00167 0.00000 0.00749 0.00724 2.09737 A8 2.14483 -0.00777 0.00000 -0.01169 -0.01251 2.13232 A9 1.96849 0.00566 0.00000 0.01539 0.01549 1.98398 A10 1.96854 0.00565 0.00000 0.01537 0.01546 1.98400 A11 2.09006 0.00168 0.00000 0.00752 0.00727 2.09733 A12 2.14488 -0.00776 0.00000 -0.01169 -0.01251 2.13237 A13 2.08869 -0.01277 0.00000 -0.01467 -0.01609 2.07260 A14 2.03176 0.03107 0.00000 0.05930 0.05902 2.09078 A15 2.08868 -0.01277 0.00000 -0.01467 -0.01609 2.07259 A16 2.09011 0.00168 0.00000 0.00750 0.00725 2.09737 A17 2.14497 -0.00778 0.00000 -0.01172 -0.01254 2.13243 A18 1.96843 0.00567 0.00000 0.01540 0.01550 1.98393 D1 2.94212 -0.00140 0.00000 0.00923 0.00824 2.95036 D2 -0.60414 0.01024 0.00000 0.08406 0.08389 -0.52025 D3 0.24927 -0.00171 0.00000 -0.02456 -0.02377 0.22550 D4 2.98619 0.00993 0.00000 0.05026 0.05188 3.03807 D5 0.60447 -0.01025 0.00000 -0.08412 -0.08395 0.52052 D6 -2.98595 -0.00994 0.00000 -0.05030 -0.05192 -3.03787 D7 -2.94179 0.00139 0.00000 -0.00929 -0.00830 -2.95009 D8 -0.24903 0.00170 0.00000 0.02453 0.02374 -0.22529 D9 2.94207 -0.00139 0.00000 0.00925 0.00825 2.95032 D10 -0.60443 0.01026 0.00000 0.08417 0.08400 -0.52044 D11 0.24921 -0.00171 0.00000 -0.02459 -0.02380 0.22542 D12 2.98590 0.00993 0.00000 0.05033 0.05195 3.03785 D13 0.60441 -0.01025 0.00000 -0.08417 -0.08400 0.52041 D14 -2.98587 -0.00994 0.00000 -0.05035 -0.05196 -3.03783 D15 -2.94209 0.00139 0.00000 -0.00925 -0.00825 -2.95034 D16 -0.24918 0.00171 0.00000 0.02458 0.02378 -0.22540 Item Value Threshold Converged? Maximum Force 0.024802 0.000450 NO RMS Force 0.010614 0.000300 NO Maximum Displacement 0.201724 0.001800 NO RMS Displacement 0.058875 0.001200 NO Predicted change in Energy=-1.536450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068382 -1.201175 0.260991 2 1 0 0.845023 -1.263325 1.299308 3 1 0 1.292501 -2.133465 -0.181021 4 6 0 1.493806 -0.000268 -0.290400 5 1 0 1.882369 -0.000366 -1.293024 6 6 0 1.068817 1.200856 0.260903 7 1 0 0.845700 1.263299 1.299252 8 1 0 1.293147 2.132990 -0.181312 9 6 0 -1.068795 -1.200817 -0.261002 10 1 0 -0.845617 -1.263096 -1.299347 11 1 0 -1.293050 -2.133034 0.181099 12 6 0 -1.493817 0.000223 0.290414 13 1 0 -1.882250 0.000252 1.293085 14 6 0 -1.068403 1.201170 -0.260910 15 1 0 -0.845175 1.263486 -1.299245 16 1 0 -1.292310 2.133451 0.181225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063887 0.000000 3 H 1.055826 1.774473 0.000000 4 C 1.388235 2.131527 2.145464 0.000000 5 H 2.125907 3.064529 2.476813 1.075283 0.000000 6 C 2.402032 2.683386 3.370909 1.388255 2.125909 7 H 2.683507 2.526625 3.732137 2.131581 3.064543 8 H 3.370876 3.732024 4.266455 2.145449 2.476750 9 C 2.200000 2.470056 2.540069 2.830037 3.348958 10 H 2.470198 3.100205 2.565101 2.843520 3.006066 11 H 2.539902 2.564788 2.610787 3.540843 4.099341 12 C 2.830032 2.843342 3.540966 3.043557 3.729062 13 H 3.348862 3.005775 4.099364 3.728965 4.567309 14 C 3.257222 3.488441 4.086569 2.830060 3.349030 15 H 3.488637 3.999253 4.166457 2.843532 3.006136 16 H 4.086436 4.166100 5.001904 3.540852 4.099411 6 7 8 9 10 6 C 0.000000 7 H 1.063884 0.000000 8 H 1.055817 1.774440 0.000000 9 C 3.257270 3.488776 4.086488 0.000000 10 H 3.488624 3.999493 4.166259 1.063883 0.000000 11 H 4.086516 4.166486 5.001871 1.055828 1.774460 12 C 2.830103 2.843670 3.540958 1.388236 2.131543 13 H 3.348977 3.006167 4.099459 2.125903 3.064532 14 C 2.200000 2.470174 2.539989 2.401987 2.683392 15 H 2.470091 3.100201 2.564806 2.683420 2.526582 16 H 2.539882 2.564807 2.610751 3.370885 3.732045 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 2.476809 1.075281 0.000000 14 C 3.370869 1.388240 2.125901 0.000000 15 H 3.732072 2.131569 3.064549 1.063885 0.000000 16 H 4.266485 2.145505 2.476853 1.055825 1.774418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.068823 -1.201082 0.259596 2 1 0 0.846825 -1.263253 1.298203 3 1 0 1.292450 -2.133351 -0.182709 4 6 0 1.493420 -0.000136 -0.292349 5 1 0 1.880674 -0.000199 -1.295479 6 6 0 1.069043 1.200949 0.259509 7 1 0 0.847276 1.263372 1.298149 8 1 0 1.292711 2.133103 -0.182997 9 6 0 -1.069033 -1.200916 -0.259608 10 1 0 -0.847204 -1.263174 -1.298243 11 1 0 -1.292627 -2.133153 0.182785 12 6 0 -1.493443 0.000086 0.292363 13 1 0 -1.880567 0.000079 1.295540 14 6 0 -1.068857 1.201072 -0.259515 15 1 0 -0.846989 1.263409 -1.298139 16 1 0 -1.292270 2.133332 0.182913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6114053 3.5911985 2.3059482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4810691223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.610892869 A.U. after 11 cycles Convg = 0.6200D-08 -V/T = 2.0018 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 -0.013703007 0.012178387 -0.001988371 2 1 0.000536105 0.002121271 0.007511409 3 1 0.007975960 -0.010829971 -0.008051877 4 6 -0.014986643 0.000012666 0.004985255 5 1 0.000297608 -0.000001190 0.000124605 6 6 -0.013707543 -0.012182943 -0.001994659 7 1 0.000527252 -0.002128347 0.007512705 8 1 0.007985476 0.010833155 -0.008056477 9 6 0.013705302 0.012158828 0.001994407 10 1 -0.000528587 0.002124308 -0.007513275 11 1 -0.007987121 -0.010825239 0.008049868 12 6 0.014995850 0.000002521 -0.004978814 13 1 -0.000301991 -0.000000355 -0.000124893 14 6 0.013714756 -0.012159277 0.001986173 15 1 -0.000535086 -0.002130433 -0.007513998 16 1 -0.007988333 0.010826620 0.008057944 ------------------------------------------------------------------- Cartesian Forces: Max 0.014995850 RMS 0.008020411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016508791 RMS 0.006633186 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.29D-02 DEPred=-1.54D-02 R= 8.37D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9930D-01 Trust test= 8.37D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02004 0.02143 0.02164 0.02172 0.02254 Eigenvalues --- 0.02258 0.02261 0.02324 0.02380 0.02429 Eigenvalues --- 0.02451 0.02523 0.02624 0.04437 0.14195 Eigenvalues --- 0.14268 0.14874 0.15114 0.15559 0.15622 Eigenvalues --- 0.16000 0.16000 0.16000 0.16062 0.17960 Eigenvalues --- 0.24339 0.34003 0.35679 0.36497 0.36506 Eigenvalues --- 0.36759 0.37405 0.39319 0.39382 0.39694 Eigenvalues --- 0.41451 0.45107 0.47242 0.47422 0.49198 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.77580955D-03 EMin= 2.00351985D-02 Quartic linear search produced a step of 0.69691. Iteration 1 RMS(Cart)= 0.04861795 RMS(Int)= 0.00202802 Iteration 2 RMS(Cart)= 0.00248465 RMS(Int)= 0.00078135 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00078134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078134 Iteration 1 RMS(Cart)= 0.00030025 RMS(Int)= 0.00028149 Iteration 2 RMS(Cart)= 0.00015613 RMS(Int)= 0.00031467 Iteration 3 RMS(Cart)= 0.00008120 RMS(Int)= 0.00035347 Iteration 4 RMS(Cart)= 0.00004224 RMS(Int)= 0.00037771 Iteration 5 RMS(Cart)= 0.00002197 RMS(Int)= 0.00039119 Iteration 6 RMS(Cart)= 0.00001143 RMS(Int)= 0.00039841 Iteration 7 RMS(Cart)= 0.00000595 RMS(Int)= 0.00040222 Iteration 8 RMS(Cart)= 0.00000309 RMS(Int)= 0.00040421 Iteration 9 RMS(Cart)= 0.00000161 RMS(Int)= 0.00040525 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00040580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01045 0.00566 0.00476 0.01360 0.01875 2.02920 R2 1.99522 0.01501 0.02234 0.01431 0.03755 2.03277 R3 2.62338 -0.00626 -0.00154 -0.01930 -0.02084 2.60255 R4 4.15740 -0.01650 0.00000 0.00000 0.00000 4.15740 R5 4.66800 0.00315 0.06227 0.02120 0.08269 4.75069 R6 4.79972 -0.00074 0.01675 0.10534 0.12046 4.92018 R7 4.66773 0.00315 0.06226 0.02151 0.08300 4.75073 R8 4.80003 -0.00075 0.01666 0.10528 0.12032 4.92035 R9 2.03199 -0.00001 -0.00078 0.00140 0.00062 2.03261 R10 2.62342 -0.00627 -0.00155 -0.01932 -0.02087 2.60255 R11 2.01045 0.00566 0.00477 0.01361 0.01876 2.02921 R12 1.99521 0.01502 0.02235 0.01432 0.03757 2.03278 R13 4.15740 -0.01651 0.00000 0.00000 0.00000 4.15740 R14 4.66780 0.00316 0.06231 0.02144 0.08298 4.75078 R15 4.79968 -0.00074 0.01675 0.10551 0.12063 4.92031 R16 4.66795 0.00315 0.06226 0.02140 0.08288 4.75084 R17 4.79988 -0.00075 0.01668 0.10519 0.12024 4.92013 R18 2.01045 0.00566 0.00477 0.01362 0.01877 2.02921 R19 1.99523 0.01500 0.02233 0.01431 0.03754 2.03277 R20 2.62339 -0.00626 -0.00152 -0.01932 -0.02084 2.60255 R21 2.03199 -0.00001 -0.00078 0.00140 0.00062 2.03261 R22 2.62339 -0.00626 -0.00152 -0.01933 -0.02085 2.60254 R23 2.01045 0.00566 0.00476 0.01361 0.01875 2.02920 R24 1.99522 0.01501 0.02233 0.01431 0.03754 2.03276 A1 1.98402 0.00456 0.01078 0.01567 0.02565 2.00966 A2 2.09730 -0.00035 0.00506 -0.01566 -0.01165 2.08565 A3 2.13237 -0.00576 -0.00873 -0.03013 -0.04040 2.09197 A4 2.07260 -0.00472 -0.01120 0.00085 -0.01180 2.06080 A5 2.09083 0.01124 0.04108 -0.00330 0.03724 2.12807 A6 2.07258 -0.00472 -0.01121 0.00086 -0.01180 2.06078 A7 2.09737 -0.00036 0.00504 -0.01570 -0.01171 2.08566 A8 2.13232 -0.00576 -0.00872 -0.03012 -0.04039 2.09194 A9 1.98398 0.00457 0.01079 0.01570 0.02569 2.00966 A10 1.98400 0.00457 0.01078 0.01570 0.02566 2.00966 A11 2.09733 -0.00035 0.00507 -0.01571 -0.01170 2.08564 A12 2.13237 -0.00576 -0.00872 -0.03017 -0.04043 2.09194 A13 2.07260 -0.00472 -0.01122 0.00087 -0.01180 2.06080 A14 2.09078 0.01125 0.04113 -0.00332 0.03727 2.12805 A15 2.07259 -0.00472 -0.01122 0.00087 -0.01179 2.06079 A16 2.09737 -0.00036 0.00506 -0.01572 -0.01172 2.08565 A17 2.13243 -0.00577 -0.00874 -0.03018 -0.04047 2.09196 A18 1.98393 0.00458 0.01080 0.01575 0.02574 2.00967 D1 2.95036 -0.00216 0.00574 -0.03317 -0.02822 2.92214 D2 -0.52025 0.00298 0.05846 -0.03834 0.02006 -0.50019 D3 0.22550 0.00119 -0.01657 0.04936 0.03341 0.25891 D4 3.03807 0.00633 0.03615 0.04419 0.08169 3.11977 D5 0.52052 -0.00298 -0.05851 0.03809 -0.02036 0.50016 D6 -3.03787 -0.00633 -0.03618 -0.04445 -0.08199 -3.11985 D7 -2.95009 0.00216 -0.00578 0.03291 0.02792 -2.92217 D8 -0.22529 -0.00119 0.01654 -0.04963 -0.03371 -0.25900 D9 2.95032 -0.00216 0.00575 -0.03317 -0.02821 2.92210 D10 -0.52044 0.00298 0.05854 -0.03834 0.02015 -0.50029 D11 0.22542 0.00119 -0.01659 0.04955 0.03358 0.25900 D12 3.03785 0.00633 0.03620 0.04438 0.08194 3.11979 D13 0.52041 -0.00298 -0.05854 0.03830 -0.02018 0.50023 D14 -3.03783 -0.00633 -0.03621 -0.04435 -0.08192 -3.11975 D15 -2.95034 0.00216 -0.00575 0.03313 0.02818 -2.92216 D16 -0.22540 -0.00119 0.01658 -0.04952 -0.03356 -0.25896 Item Value Threshold Converged? Maximum Force 0.011624 0.000450 NO RMS Force 0.005053 0.000300 NO Maximum Displacement 0.143698 0.001800 NO RMS Displacement 0.049524 0.001200 NO Predicted change in Energy=-4.750539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065177 -1.204355 0.274144 2 1 0 0.870678 -1.268620 1.328231 3 1 0 1.368425 -2.125315 -0.191678 4 6 0 1.450362 -0.000264 -0.272208 5 1 0 1.836231 -0.000275 -1.276220 6 6 0 1.065452 1.203890 0.274199 7 1 0 0.870941 1.268151 1.328287 8 1 0 1.368996 2.124790 -0.191561 9 6 0 -1.065422 -1.203874 -0.274079 10 1 0 -0.870923 -1.268226 -1.328168 11 1 0 -1.368974 -2.124727 0.191753 12 6 0 -1.450367 0.000329 0.272194 13 1 0 -1.836283 0.000448 1.276188 14 6 0 -1.065093 1.204353 -0.274234 15 1 0 -0.870519 1.268516 -1.328316 16 1 0 -1.368351 2.125360 0.191484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073806 0.000000 3 H 1.075694 1.814333 0.000000 4 C 1.377208 2.122773 2.128154 0.000000 5 H 2.109019 3.053549 2.431228 1.075609 0.000000 6 C 2.408244 2.694851 3.375269 1.377209 2.109008 7 H 2.694853 2.536771 3.751453 2.122780 3.053547 8 H 3.375261 3.751442 4.250105 2.128140 2.431192 9 C 2.200000 2.513976 2.603739 2.788880 3.297351 10 H 2.513955 3.176418 2.653468 2.848007 2.989830 11 H 2.603645 2.653403 2.764123 3.560514 4.116016 12 C 2.789127 2.848280 3.560777 2.951374 3.633086 13 H 3.297592 2.990131 4.116267 3.633121 4.472376 14 C 3.261999 3.525719 4.124987 2.789018 3.297391 15 H 3.525605 4.065227 4.221719 2.848097 2.989823 16 H 4.125032 4.221912 5.070010 3.560679 4.116045 6 7 8 9 10 6 C 0.000000 7 H 1.073809 0.000000 8 H 1.075699 1.814339 0.000000 9 C 3.261680 3.525335 4.124706 0.000000 10 H 3.525406 4.064979 4.221572 1.073813 0.000000 11 H 4.124672 4.221440 5.069695 1.075693 1.814335 12 C 2.788890 2.848013 3.560507 1.377208 2.122768 13 H 3.297320 2.989790 4.115936 2.109016 3.053543 14 C 2.200000 2.514035 2.603618 2.408227 2.694833 15 H 2.514004 3.176511 2.653459 2.694831 2.536742 16 H 2.603718 2.653593 2.764018 3.375250 3.751427 11 12 13 14 15 11 H 0.000000 12 C 2.128135 0.000000 13 H 2.431203 1.075609 0.000000 14 C 3.375243 1.377205 2.109011 0.000000 15 H 3.751422 2.122770 3.053545 1.073809 0.000000 16 H 4.250087 2.128144 2.431212 1.075692 1.814335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.071372 1.203654 -0.252182 2 1 0 0.898595 1.268068 -1.310037 3 1 0 1.365615 2.124401 0.219797 4 6 0 1.444450 -0.000706 0.301925 5 1 0 1.809627 -0.000973 1.313646 6 6 0 1.070026 -1.204590 -0.252307 7 1 0 0.897150 -1.268702 -1.310168 8 1 0 1.363325 -2.125703 0.219557 9 6 0 -1.070031 1.204599 0.252191 10 1 0 -0.897168 1.268802 1.310052 11 1 0 -1.363337 2.125666 -0.219745 12 6 0 -1.444493 0.000666 -0.301907 13 1 0 -1.809719 0.000825 -1.313611 14 6 0 -1.071328 -1.203627 0.252276 15 1 0 -0.898476 -1.267940 1.310128 16 1 0 -1.365583 -2.124421 -0.219598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899937 3.6544411 2.3315368 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9358266561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615050907 A.U. after 11 cycles Convg = 0.7610D-08 -V/T = 2.0020 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 -0.010724979 -0.004517168 -0.000448974 2 1 -0.000287005 -0.000612814 -0.000673716 3 1 -0.000837786 0.000557575 0.000761941 4 6 0.000131644 0.000003887 -0.004099360 5 1 0.000260707 -0.000001253 -0.000376205 6 6 -0.010707670 0.004541463 -0.000456039 7 1 -0.000288511 0.000612969 -0.000676659 8 1 -0.000835475 -0.000558851 0.000766237 9 6 0.010704186 -0.004543145 0.000440334 10 1 0.000286894 -0.000614248 0.000679028 11 1 0.000834822 0.000554749 -0.000764365 12 6 -0.000121093 -0.000006134 0.004108406 13 1 -0.000260993 0.000000219 0.000375859 14 6 0.010720420 0.004524052 0.000449684 15 1 0.000288387 0.000613776 0.000676112 16 1 0.000836453 -0.000555078 -0.000762281 ------------------------------------------------------------------- Cartesian Forces: Max 0.010724979 RMS 0.003494932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005288082 RMS 0.002003807 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.16D-03 DEPred=-4.75D-03 R= 8.75D-01 SS= 1.41D+00 RLast= 3.79D-01 DXNew= 8.4853D-01 1.1362D+00 Trust test= 8.75D-01 RLast= 3.79D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02004 0.02168 0.02176 0.02191 0.02255 Eigenvalues --- 0.02255 0.02259 0.02300 0.02354 0.02553 Eigenvalues --- 0.02595 0.02720 0.02795 0.04288 0.14618 Eigenvalues --- 0.14688 0.15048 0.15234 0.15692 0.15726 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.18419 Eigenvalues --- 0.23835 0.33720 0.35259 0.36259 0.36497 Eigenvalues --- 0.36524 0.36823 0.39287 0.39300 0.39786 Eigenvalues --- 0.41449 0.45259 0.47313 0.47422 0.51692 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.77854886D-04 EMin= 2.00360012D-02 Quartic linear search produced a step of -0.07728. Iteration 1 RMS(Cart)= 0.00857783 RMS(Int)= 0.00004250 Iteration 2 RMS(Cart)= 0.00004838 RMS(Int)= 0.00002480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002480 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001362 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001456 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 -0.00015 -0.00145 -0.00016 -0.00162 2.02758 R2 2.03277 0.00050 -0.00290 -0.00095 -0.00388 2.02889 R3 2.60255 0.00495 0.00161 0.00726 0.00887 2.61142 R4 4.15740 -0.00529 0.00000 0.00000 -0.00001 4.15739 R5 4.75069 -0.00086 -0.00639 0.00688 0.00052 4.75121 R6 4.92018 -0.00276 -0.00931 -0.00398 -0.01322 4.90695 R7 4.75073 -0.00087 -0.00641 0.00667 0.00028 4.75101 R8 4.92035 -0.00279 -0.00930 -0.00527 -0.01451 4.90584 R9 2.03261 0.00044 -0.00005 0.00133 0.00129 2.03389 R10 2.60255 0.00495 0.00161 0.00725 0.00886 2.61141 R11 2.02921 -0.00015 -0.00145 -0.00016 -0.00163 2.02758 R12 2.03278 0.00048 -0.00290 -0.00099 -0.00393 2.02885 R13 4.15740 -0.00529 0.00000 0.00000 -0.00001 4.15739 R14 4.75078 -0.00087 -0.00641 0.00655 0.00016 4.75094 R15 4.92031 -0.00279 -0.00932 -0.00514 -0.01440 4.90592 R16 4.75084 -0.00087 -0.00640 0.00650 0.00012 4.75096 R17 4.92013 -0.00276 -0.00929 -0.00384 -0.01307 4.90706 R18 2.02921 -0.00016 -0.00145 -0.00018 -0.00164 2.02757 R19 2.03277 0.00048 -0.00290 -0.00098 -0.00391 2.02885 R20 2.60255 0.00495 0.00161 0.00726 0.00887 2.61141 R21 2.03261 0.00044 -0.00005 0.00133 0.00129 2.03389 R22 2.60254 0.00496 0.00161 0.00727 0.00889 2.61143 R23 2.02920 -0.00015 -0.00145 -0.00016 -0.00162 2.02758 R24 2.03276 0.00050 -0.00290 -0.00094 -0.00388 2.02888 A1 2.00966 -0.00064 -0.00198 -0.00115 -0.00311 2.00656 A2 2.08565 0.00053 0.00090 0.00457 0.00550 2.09115 A3 2.09197 -0.00064 0.00312 0.00081 0.00398 2.09595 A4 2.06080 -0.00077 0.00091 0.00044 0.00138 2.06218 A5 2.12807 0.00192 -0.00288 0.00271 -0.00018 2.12789 A6 2.06078 -0.00076 0.00091 0.00047 0.00141 2.06219 A7 2.08566 0.00053 0.00090 0.00460 0.00554 2.09120 A8 2.09194 -0.00063 0.00312 0.00096 0.00413 2.09606 A9 2.00966 -0.00064 -0.00198 -0.00110 -0.00306 2.00660 A10 2.00966 -0.00064 -0.00198 -0.00109 -0.00305 2.00661 A11 2.08564 0.00054 0.00090 0.00465 0.00558 2.09122 A12 2.09194 -0.00063 0.00312 0.00096 0.00413 2.09607 A13 2.06080 -0.00077 0.00091 0.00046 0.00140 2.06220 A14 2.12805 0.00193 -0.00288 0.00275 -0.00014 2.12791 A15 2.06079 -0.00077 0.00091 0.00045 0.00139 2.06218 A16 2.08565 0.00054 0.00091 0.00456 0.00550 2.09115 A17 2.09196 -0.00064 0.00313 0.00081 0.00399 2.09595 A18 2.00967 -0.00064 -0.00199 -0.00115 -0.00311 2.00655 D1 2.92214 -0.00104 0.00218 0.00487 0.00708 2.92922 D2 -0.50019 0.00041 -0.00155 0.01978 0.01823 -0.48196 D3 0.25891 0.00086 -0.00258 -0.00470 -0.00731 0.25160 D4 3.11977 0.00232 -0.00631 0.01020 0.00383 3.12360 D5 0.50016 -0.00041 0.00157 -0.01970 -0.01813 0.48203 D6 -3.11985 -0.00230 0.00634 -0.00955 -0.00316 -3.12301 D7 -2.92217 0.00105 -0.00216 -0.00480 -0.00699 -2.92915 D8 -0.25900 -0.00085 0.00260 0.00535 0.00799 -0.25101 D9 2.92210 -0.00104 0.00218 0.00493 0.00714 2.92925 D10 -0.50029 0.00042 -0.00156 0.01999 0.01844 -0.48185 D11 0.25900 0.00084 -0.00259 -0.00535 -0.00797 0.25102 D12 3.11979 0.00231 -0.00633 0.00971 0.00332 3.12311 D13 0.50023 -0.00042 0.00156 -0.01984 -0.01829 0.48194 D14 -3.11975 -0.00232 0.00633 -0.01026 -0.00388 -3.12363 D15 -2.92216 0.00105 -0.00218 -0.00478 -0.00699 -2.92915 D16 -0.25896 -0.00086 0.00259 0.00479 0.00741 -0.25154 Item Value Threshold Converged? Maximum Force 0.004963 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.021216 0.001800 NO RMS Displacement 0.008575 0.001200 NO Predicted change in Energy=-1.667915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063785 -1.207923 0.277710 2 1 0 0.866498 -1.273783 1.330305 3 1 0 1.360503 -2.129535 -0.186288 4 6 0 1.443127 0.000053 -0.275958 5 1 0 1.825222 -0.000151 -1.282141 6 6 0 1.064972 1.208407 0.277686 7 1 0 0.867807 1.274544 1.330288 8 1 0 1.362073 2.129761 -0.186534 9 6 0 -1.064903 -1.208368 -0.277874 10 1 0 -0.867714 -1.274335 -1.330476 11 1 0 -1.361983 -2.129802 0.186206 12 6 0 -1.443024 -0.000103 0.275992 13 1 0 -1.825056 -0.000059 1.282198 14 6 0 -1.063807 1.207976 -0.277549 15 1 0 -0.866654 1.273996 -1.330160 16 1 0 -1.360519 2.129507 0.186611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072947 0.000000 3 H 1.073641 1.810085 0.000000 4 C 1.381902 2.129610 2.133076 0.000000 5 H 2.114624 3.060418 2.439495 1.076290 0.000000 6 C 2.416330 2.703454 3.382967 1.381898 2.114628 7 H 2.703511 2.548327 3.759057 2.129635 3.060437 8 H 3.382991 3.759056 4.259296 2.133125 2.439546 9 C 2.199997 2.514126 2.596061 2.783971 3.289554 10 H 2.514232 3.176043 2.646787 2.841841 2.979561 11 H 2.596649 2.647236 2.747850 3.552255 4.104842 12 C 2.782611 2.840374 3.550767 2.938454 3.620664 13 H 3.288364 2.978112 4.103523 3.620617 4.460982 14 C 3.266730 3.531345 4.126086 2.782767 3.288656 15 H 3.531538 4.071003 4.225245 2.840662 2.978582 16 H 4.126014 4.224929 5.067786 3.550912 4.103854 6 7 8 9 10 6 C 0.000000 7 H 1.072949 0.000000 8 H 1.073621 1.810095 0.000000 9 C 3.268917 3.533610 4.128154 0.000000 10 H 3.533479 4.072896 4.227106 1.072943 0.000000 11 H 4.128210 4.227346 5.069841 1.073624 1.810097 12 C 2.783980 2.841866 3.552297 1.381900 2.129646 13 H 3.289635 2.979670 4.105009 2.114632 3.060450 14 C 2.199997 2.514100 2.596703 2.416344 2.703512 15 H 2.514091 3.175900 2.647157 2.703468 2.548332 16 H 2.596099 2.646582 2.748044 3.382978 3.759063 11 12 13 14 15 11 H 0.000000 12 C 2.133131 0.000000 13 H 2.439558 1.076290 0.000000 14 C 3.383008 1.381907 2.114630 0.000000 15 H 3.759064 2.129614 3.060420 1.072949 0.000000 16 H 4.259309 2.133081 2.439500 1.073640 1.810082 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.065271 -1.211742 0.254340 2 1 0 0.890978 -1.276866 1.311031 3 1 0 1.348382 -2.134427 -0.215984 4 6 0 1.436666 -0.005152 -0.307674 5 1 0 1.796506 -0.006755 -1.322027 6 6 0 1.075143 1.204567 0.254038 7 1 0 0.901446 1.271439 1.310720 8 1 0 1.365259 2.124835 -0.216708 9 6 0 -1.075125 -1.204546 -0.254229 10 1 0 -0.901404 -1.271248 -1.310912 11 1 0 -1.365222 -2.124894 0.216377 12 6 0 -1.436610 0.005085 0.307704 13 1 0 -1.796387 0.006528 1.322080 14 6 0 -1.065336 1.211778 -0.254179 15 1 0 -0.891176 1.277063 -1.310885 16 1 0 -1.348439 2.134382 0.216306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5574231 3.6703820 2.3334012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7556710498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615170282 A.U. after 12 cycles Convg = 0.3939D-08 -V/T = 2.0022 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 -0.011032353 0.000829443 -0.003398941 2 1 0.000075544 0.000136437 -0.000031072 3 1 0.000176726 -0.000327992 -0.000293780 4 6 0.000677993 -0.000026269 0.001025622 5 1 -0.000081927 0.000001510 0.000280624 6 6 -0.011140292 -0.000952247 -0.003384797 7 1 0.000078114 -0.000139881 -0.000031090 8 1 0.000163071 0.000336277 -0.000310089 9 6 0.011143236 0.000956250 0.003408758 10 1 -0.000074657 0.000141286 0.000027893 11 1 -0.000163896 -0.000334115 0.000309301 12 6 -0.000691154 0.000031134 -0.001038492 13 1 0.000082850 -0.000002554 -0.000280656 14 6 0.011038436 -0.000839802 0.003389420 15 1 -0.000077060 -0.000137589 0.000031522 16 1 -0.000174632 0.000328112 0.000295779 ------------------------------------------------------------------- Cartesian Forces: Max 0.011143236 RMS 0.003370939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005201759 RMS 0.001430106 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.19D-04 DEPred=-1.67D-04 R= 7.16D-01 SS= 1.41D+00 RLast= 5.66D-02 DXNew= 1.4270D+00 1.6992D-01 Trust test= 7.16D-01 RLast= 5.66D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02004 0.02166 0.02175 0.02193 0.02254 Eigenvalues --- 0.02255 0.02259 0.02301 0.02345 0.02529 Eigenvalues --- 0.02568 0.02682 0.02761 0.05334 0.14712 Eigenvalues --- 0.14760 0.15104 0.15291 0.15715 0.15746 Eigenvalues --- 0.15999 0.16000 0.16000 0.16447 0.18407 Eigenvalues --- 0.23843 0.33911 0.35227 0.36276 0.36497 Eigenvalues --- 0.36624 0.36801 0.39289 0.39312 0.39796 Eigenvalues --- 0.41444 0.45221 0.47321 0.47420 0.53687 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.40999850D-05 EMin= 2.00354684D-02 Quartic linear search produced a step of -0.22239. Iteration 1 RMS(Cart)= 0.00516849 RMS(Int)= 0.00001305 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00056 0.00036 -0.00020 0.00016 2.02773 R2 2.02889 0.00144 0.00086 0.00058 0.00144 2.03033 R3 2.61142 -0.00081 -0.00197 0.00129 -0.00068 2.61074 R4 4.15739 -0.00520 0.00000 0.00000 0.00000 4.15739 R5 4.75121 -0.00129 -0.00012 -0.00516 -0.00528 4.74593 R6 4.90695 -0.00200 0.00294 -0.00378 -0.00084 4.90612 R7 4.75101 -0.00126 -0.00006 -0.00436 -0.00442 4.74659 R8 4.90584 -0.00180 0.00323 0.00316 0.00639 4.91223 R9 2.03389 -0.00029 -0.00029 -0.00033 -0.00061 2.03328 R10 2.61141 -0.00077 -0.00197 0.00137 -0.00060 2.61080 R11 2.02758 0.00057 0.00036 -0.00020 0.00017 2.02775 R12 2.02885 0.00157 0.00087 0.00078 0.00166 2.03051 R13 4.15739 -0.00520 0.00000 0.00000 0.00000 4.15739 R14 4.75094 -0.00126 -0.00004 -0.00420 -0.00424 4.74671 R15 4.90592 -0.00181 0.00320 0.00302 0.00622 4.91213 R16 4.75096 -0.00127 -0.00003 -0.00472 -0.00475 4.74621 R17 4.90706 -0.00200 0.00291 -0.00396 -0.00106 4.90600 R18 2.02757 0.00058 0.00037 -0.00018 0.00019 2.02776 R19 2.02885 0.00156 0.00087 0.00078 0.00165 2.03050 R20 2.61141 -0.00077 -0.00197 0.00136 -0.00061 2.61080 R21 2.03389 -0.00029 -0.00029 -0.00033 -0.00061 2.03328 R22 2.61143 -0.00082 -0.00198 0.00128 -0.00069 2.61073 R23 2.02758 0.00056 0.00036 -0.00021 0.00015 2.02773 R24 2.02888 0.00145 0.00086 0.00058 0.00145 2.03033 A1 2.00656 0.00033 0.00069 -0.00001 0.00070 2.00725 A2 2.09115 -0.00051 -0.00122 0.00039 -0.00082 2.09033 A3 2.09595 -0.00083 -0.00089 0.00058 -0.00030 2.09565 A4 2.06218 -0.00028 -0.00031 -0.00102 -0.00132 2.06086 A5 2.12789 0.00068 0.00004 0.00169 0.00173 2.12963 A6 2.06219 -0.00030 -0.00031 -0.00110 -0.00141 2.06078 A7 2.09120 -0.00050 -0.00123 0.00005 -0.00118 2.09002 A8 2.09606 -0.00091 -0.00092 -0.00014 -0.00105 2.09501 A9 2.00660 0.00035 0.00068 -0.00032 0.00037 2.00697 A10 2.00661 0.00035 0.00068 -0.00033 0.00036 2.00697 A11 2.09122 -0.00051 -0.00124 0.00001 -0.00123 2.08999 A12 2.09607 -0.00091 -0.00092 -0.00015 -0.00106 2.09501 A13 2.06220 -0.00030 -0.00031 -0.00111 -0.00142 2.06078 A14 2.12791 0.00068 0.00003 0.00167 0.00171 2.12961 A15 2.06218 -0.00028 -0.00031 -0.00102 -0.00133 2.06086 A16 2.09115 -0.00051 -0.00122 0.00040 -0.00081 2.09033 A17 2.09595 -0.00083 -0.00089 0.00058 -0.00030 2.09565 A18 2.00655 0.00034 0.00069 0.00000 0.00071 2.00726 D1 2.92922 -0.00124 -0.00158 -0.00132 -0.00290 2.92633 D2 -0.48196 -0.00084 -0.00405 -0.00332 -0.00738 -0.48934 D3 0.25160 0.00112 0.00163 -0.00368 -0.00205 0.24955 D4 3.12360 0.00152 -0.00085 -0.00568 -0.00653 3.11707 D5 0.48203 0.00085 0.00403 0.00321 0.00725 0.48928 D6 -3.12301 -0.00164 0.00070 0.00213 0.00284 -3.12018 D7 -2.92915 0.00125 0.00155 0.00123 0.00278 -2.92637 D8 -0.25101 -0.00125 -0.00178 0.00015 -0.00163 -0.25264 D9 2.92925 -0.00125 -0.00159 -0.00141 -0.00300 2.92624 D10 -0.48185 -0.00086 -0.00410 -0.00353 -0.00763 -0.48948 D11 0.25102 0.00125 0.00177 -0.00019 0.00159 0.25261 D12 3.12311 0.00164 -0.00074 -0.00230 -0.00304 3.12007 D13 0.48194 0.00084 0.00407 0.00330 0.00737 0.48931 D14 -3.12363 -0.00152 0.00086 0.00570 0.00656 -3.11707 D15 -2.92915 0.00123 0.00155 0.00117 0.00272 -2.92643 D16 -0.25154 -0.00113 -0.00165 0.00357 0.00192 -0.24962 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.013179 0.001800 NO RMS Displacement 0.005167 0.001200 NO Predicted change in Energy=-1.762915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066756 -1.210796 0.276026 2 1 0 0.868900 -1.278262 1.328497 3 1 0 1.364383 -2.131917 -0.190124 4 6 0 1.446926 -0.001972 -0.274315 5 1 0 1.831958 -0.001682 -1.279029 6 6 0 1.063111 1.206097 0.275242 7 1 0 0.865075 1.273331 1.327702 8 1 0 1.360727 2.127563 -0.190450 9 6 0 -1.063114 -1.206096 -0.274999 10 1 0 -0.865135 -1.273546 -1.327462 11 1 0 -1.360747 -2.127458 0.190881 12 6 0 -1.446941 0.002087 0.274289 13 1 0 -1.832030 0.002005 1.278981 14 6 0 -1.066641 1.210782 -0.276237 15 1 0 -0.868627 1.278035 -1.328689 16 1 0 -1.364273 2.132010 0.189703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073030 0.000000 3 H 1.074403 1.811198 0.000000 4 C 1.381543 2.128857 2.133206 0.000000 5 H 2.113217 3.058811 2.437671 1.075965 0.000000 6 C 2.416896 2.705384 3.383736 1.381578 2.113200 7 H 2.705104 2.551597 3.761492 2.128710 3.058687 8 H 3.383587 3.761481 4.259482 2.132929 2.437365 9 C 2.199999 2.511789 2.599440 2.783920 3.292435 10 H 2.511436 3.171910 2.645957 2.841063 2.982330 11 H 2.596207 2.643223 2.751639 3.552059 4.107667 12 C 2.791015 2.848468 3.559944 2.945411 3.628221 13 H 3.298449 2.989408 4.114481 3.628263 4.468583 14 C 3.274205 3.537913 4.134118 2.790841 3.298111 15 H 3.537669 4.076064 4.232073 2.848141 2.988863 16 H 4.134211 4.232478 5.076505 3.559779 4.114086 6 7 8 9 10 6 C 0.000000 7 H 1.073038 0.000000 8 H 1.074497 1.811123 0.000000 9 C 3.262250 3.526205 4.122552 0.000000 10 H 3.526389 4.065723 4.220758 1.073044 0.000000 11 H 4.122475 4.220429 5.065278 1.074495 1.811123 12 C 2.783883 2.840979 3.551990 1.381574 2.128695 13 H 3.292290 2.982117 4.107423 2.113195 3.058670 14 C 2.199999 2.511585 2.596144 2.416881 2.705100 15 H 2.511849 3.172091 2.643352 2.705365 2.551584 16 H 2.599389 2.646198 2.751392 3.383725 3.761481 11 12 13 14 15 11 H 0.000000 12 C 2.132921 0.000000 13 H 2.437352 1.075965 0.000000 14 C 3.383570 1.381539 2.113212 0.000000 15 H 3.761471 2.128856 3.058814 1.073028 0.000000 16 H 4.259470 2.133204 2.437672 1.074404 1.811202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.096621 1.188924 -0.253114 2 1 0 0.921975 1.260666 -1.309402 3 1 0 1.403223 2.103680 0.219704 4 6 0 1.440670 -0.027525 0.304151 5 1 0 1.804768 -0.035902 1.316605 6 6 0 1.043805 -1.227395 -0.254030 7 1 0 0.866238 -1.290321 -1.310401 8 1 0 1.312929 -2.154844 0.217092 9 6 0 -1.043837 1.227425 0.253788 10 1 0 -0.866323 1.290568 1.310161 11 1 0 -1.312977 2.154770 -0.217523 12 6 0 -1.440723 0.027441 -0.304124 13 1 0 -1.804882 0.035611 -1.316557 14 6 0 -1.096545 -1.188881 0.253328 15 1 0 -0.921736 -1.260414 1.309602 16 1 0 -1.403158 -2.103744 -0.219279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598085 3.6629767 2.3287915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6819360080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615178652 A.U. after 13 cycles Convg = 0.5689D-08 -V/T = 2.0022 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 -0.011230912 0.000533267 -0.002671837 2 1 0.000065107 -0.000001055 -0.000079828 3 1 -0.000052267 0.000143149 0.000003177 4 6 -0.000143832 0.000154054 -0.000030667 5 1 0.000013262 -0.000010507 -0.000034689 6 6 -0.010648698 0.000145142 -0.002676627 7 1 0.000060108 0.000019047 -0.000087747 8 1 0.000016328 -0.000180376 0.000084016 9 6 0.010646133 -0.000149484 0.002648013 10 1 -0.000063820 -0.000020805 0.000091527 11 1 -0.000015096 0.000178041 -0.000083231 12 6 0.000155619 -0.000157588 0.000042832 13 1 -0.000014201 0.000011920 0.000034851 14 6 0.011225858 -0.000523087 0.002686156 15 1 -0.000063407 0.000002064 0.000079356 16 1 0.000049819 -0.000143781 -0.000005301 ------------------------------------------------------------------- Cartesian Forces: Max 0.011230912 RMS 0.003254132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005422287 RMS 0.001475339 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.37D-06 DEPred=-1.76D-05 R= 4.75D-01 Trust test= 4.75D-01 RLast= 2.39D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01825 0.02167 0.02175 0.02183 0.02211 Eigenvalues --- 0.02255 0.02259 0.02348 0.02486 0.02532 Eigenvalues --- 0.02573 0.02662 0.02847 0.09595 0.14666 Eigenvalues --- 0.14710 0.15173 0.15268 0.15707 0.15740 Eigenvalues --- 0.16000 0.16000 0.16061 0.17757 0.18397 Eigenvalues --- 0.24030 0.34550 0.35265 0.36284 0.36497 Eigenvalues --- 0.36646 0.36826 0.39289 0.39310 0.39471 Eigenvalues --- 0.43263 0.45229 0.47317 0.47842 0.54262 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.29853776D-05. DIIS coeffs: 0.65467 0.34533 Iteration 1 RMS(Cart)= 0.00940278 RMS(Int)= 0.00003561 Iteration 2 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02773 0.00040 -0.00005 -0.00011 -0.00015 2.02758 R2 2.03033 0.00140 -0.00050 0.00178 0.00128 2.03161 R3 2.61074 -0.00017 0.00023 -0.00008 0.00015 2.61089 R4 4.15739 -0.00542 0.00000 0.00000 0.00000 4.15740 R5 4.74593 -0.00092 0.00182 -0.00411 -0.00227 4.74366 R6 4.90612 -0.00173 0.00029 0.01077 0.01106 4.91718 R7 4.74659 -0.00101 0.00152 -0.00564 -0.00413 4.74247 R8 4.91223 -0.00279 -0.00221 -0.00689 -0.00910 4.90313 R9 2.03328 0.00004 0.00021 -0.00067 -0.00045 2.03282 R10 2.61080 -0.00044 0.00021 -0.00028 -0.00007 2.61073 R11 2.02775 0.00036 -0.00006 -0.00017 -0.00023 2.02752 R12 2.03051 0.00076 -0.00057 0.00128 0.00071 2.03122 R13 4.15739 -0.00542 0.00000 0.00000 0.00000 4.15740 R14 4.74671 -0.00101 0.00146 -0.00561 -0.00416 4.74255 R15 4.91213 -0.00278 -0.00215 -0.00695 -0.00910 4.90303 R16 4.74621 -0.00094 0.00164 -0.00384 -0.00218 4.74402 R17 4.90600 -0.00172 0.00036 0.01067 0.01103 4.91703 R18 2.02776 0.00035 -0.00007 -0.00015 -0.00023 2.02753 R19 2.03050 0.00076 -0.00057 0.00128 0.00071 2.03121 R20 2.61080 -0.00043 0.00021 -0.00028 -0.00007 2.61073 R21 2.03328 0.00004 0.00021 -0.00067 -0.00046 2.03282 R22 2.61073 -0.00016 0.00024 -0.00009 0.00015 2.61088 R23 2.02773 0.00040 -0.00005 -0.00011 -0.00015 2.02757 R24 2.03033 0.00139 -0.00050 0.00178 0.00128 2.03161 A1 2.00725 0.00025 -0.00024 0.00001 -0.00023 2.00702 A2 2.09033 -0.00020 0.00028 -0.00108 -0.00081 2.08952 A3 2.09565 -0.00123 0.00010 -0.00172 -0.00162 2.09403 A4 2.06086 -0.00029 0.00046 -0.00157 -0.00111 2.05975 A5 2.12963 0.00067 -0.00060 0.00189 0.00129 2.13092 A6 2.06078 -0.00017 0.00049 -0.00134 -0.00085 2.05993 A7 2.09002 -0.00023 0.00041 -0.00014 0.00027 2.09029 A8 2.09501 -0.00080 0.00036 0.00018 0.00054 2.09555 A9 2.00697 0.00015 -0.00013 0.00081 0.00068 2.00765 A10 2.00697 0.00015 -0.00012 0.00080 0.00068 2.00764 A11 2.08999 -0.00022 0.00042 -0.00016 0.00027 2.09026 A12 2.09501 -0.00080 0.00037 0.00017 0.00054 2.09554 A13 2.06078 -0.00018 0.00049 -0.00134 -0.00086 2.05992 A14 2.12961 0.00068 -0.00059 0.00188 0.00129 2.13090 A15 2.06086 -0.00029 0.00046 -0.00157 -0.00111 2.05974 A16 2.09033 -0.00020 0.00028 -0.00108 -0.00081 2.08952 A17 2.09565 -0.00123 0.00010 -0.00172 -0.00162 2.09403 A18 2.00726 0.00024 -0.00024 0.00002 -0.00023 2.00703 D1 2.92633 -0.00127 0.00100 -0.00335 -0.00236 2.92397 D2 -0.48934 -0.00041 0.00255 -0.00784 -0.00530 -0.49464 D3 0.24955 0.00154 0.00071 0.00343 0.00413 0.25368 D4 3.11707 0.00240 0.00225 -0.00107 0.00119 3.11826 D5 0.48928 0.00035 -0.00250 0.00758 0.00507 0.49435 D6 -3.12018 -0.00171 -0.00098 0.00984 0.00886 -3.11131 D7 -2.92637 0.00119 -0.00096 0.00305 0.00208 -2.92429 D8 -0.25264 -0.00087 0.00056 0.00531 0.00588 -0.24677 D9 2.92624 -0.00119 0.00104 -0.00314 -0.00210 2.92415 D10 -0.48948 -0.00034 0.00264 -0.00777 -0.00512 -0.49461 D11 0.25261 0.00087 -0.00055 -0.00532 -0.00587 0.24674 D12 3.12007 0.00172 0.00105 -0.00995 -0.00890 3.11117 D13 0.48931 0.00042 -0.00254 0.00788 0.00535 0.49466 D14 -3.11707 -0.00240 -0.00227 0.00111 -0.00115 -3.11822 D15 -2.92643 0.00128 -0.00094 0.00329 0.00236 -2.92407 D16 -0.24962 -0.00154 -0.00066 -0.00348 -0.00415 -0.25377 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.017468 0.001800 NO RMS Displacement 0.009401 0.001200 NO Predicted change in Energy=-1.613801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060502 -1.204100 0.273104 2 1 0 0.862004 -1.272836 1.325289 3 1 0 1.357730 -2.125543 -0.194225 4 6 0 1.449544 0.003882 -0.273073 5 1 0 1.836749 0.003298 -1.276694 6 6 0 1.070030 1.213681 0.275571 7 1 0 0.871645 1.282548 1.327735 8 1 0 1.368280 2.134332 -0.192195 9 6 0 -1.070029 -1.213681 -0.275295 10 1 0 -0.871670 -1.282789 -1.327458 11 1 0 -1.368309 -2.134216 0.192669 12 6 0 -1.449595 -0.003757 0.273027 13 1 0 -1.836896 -0.002946 1.276610 14 6 0 -1.060372 1.204080 -0.273327 15 1 0 -0.861674 1.272585 -1.325487 16 1 0 -1.357612 2.125641 0.193766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072949 0.000000 3 H 1.075080 1.811567 0.000000 4 C 1.381623 2.128374 2.132861 0.000000 5 H 2.112402 3.057607 2.435809 1.075724 0.000000 6 C 2.417801 2.707019 3.384361 1.381541 2.112442 7 H 2.707643 2.555403 3.764003 2.128742 3.057934 8 H 3.384724 3.764022 4.259888 2.133532 2.436577 9 C 2.199999 2.509605 2.594625 2.798341 3.306538 10 H 2.510235 3.169036 2.639066 2.855746 2.998688 11 H 2.602059 2.645581 2.753371 3.567727 4.123154 12 C 2.782339 2.839244 3.549841 2.950134 3.633420 13 H 3.293131 2.983127 4.107847 3.633490 4.473820 14 C 3.255154 3.519406 4.115807 2.782114 3.292709 15 H 3.519123 4.059169 4.213405 2.838823 2.982442 16 H 4.115914 4.213868 5.059267 3.549638 4.107376 6 7 8 9 10 6 C 0.000000 7 H 1.072917 0.000000 8 H 1.074874 1.811731 0.000000 9 C 3.282589 3.545555 4.142637 0.000000 10 H 3.545739 4.082910 4.240627 1.072925 0.000000 11 H 4.142558 4.240288 5.085031 1.074871 1.811730 12 C 2.798334 2.855722 3.567671 1.381537 2.128726 13 H 3.306430 2.998550 4.122923 2.112433 3.057913 14 C 2.199999 2.510429 2.601981 2.417781 2.707641 15 H 2.509649 3.169241 2.645687 2.706997 2.555395 16 H 2.594573 2.639372 2.753095 3.384346 3.763996 11 12 13 14 15 11 H 0.000000 12 C 2.133523 0.000000 13 H 2.436558 1.075724 0.000000 14 C 3.384701 1.381618 2.112394 0.000000 15 H 3.764010 2.128367 3.057605 1.072946 0.000000 16 H 4.259871 2.132857 2.435805 1.075083 1.811571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.009764 1.251016 -0.253858 2 1 0 0.829257 1.310016 -1.309867 3 1 0 1.255393 2.185320 0.217885 4 6 0 1.442497 0.062336 0.301717 5 1 0 1.809285 0.081152 1.312804 6 6 0 1.129427 -1.163821 -0.252523 7 1 0 0.955299 -1.242276 -1.308304 8 1 0 1.459952 -2.069651 0.222430 9 6 0 -1.129454 1.163850 0.252249 10 1 0 -0.955362 1.242546 1.308027 11 1 0 -1.459999 2.069564 -0.222904 12 6 0 -1.442576 -0.062434 -0.301671 13 1 0 -1.809450 -0.081482 -1.312721 14 6 0 -1.009673 -1.250961 0.254085 15 1 0 -0.828977 -1.309721 1.310073 16 1 0 -1.255314 -2.185383 -0.217422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603687 3.6576804 2.3252715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6142748037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615142614 A.U. after 10 cycles Convg = 0.4812D-08 -V/T = 2.0022 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 -0.010126060 -0.000826396 -0.002391522 2 1 0.000030821 -0.000094581 -0.000018864 3 1 -0.000025441 0.000521361 0.000359921 4 6 -0.000786839 -0.000354902 -0.000508501 5 1 0.000064502 0.000026735 -0.000261298 6 6 -0.011458645 -0.000705562 -0.002453455 7 1 0.000033936 0.000049879 0.000007420 8 1 -0.000176007 -0.000446236 0.000177173 9 6 0.011454460 0.000698733 0.002418071 10 1 -0.000039145 -0.000052003 -0.000002307 11 1 0.000177158 0.000443275 -0.000176248 12 6 0.000805517 0.000349453 0.000527957 13 1 -0.000066016 -0.000024930 0.000261570 14 6 0.010118145 0.000840734 0.002404419 15 1 -0.000029010 0.000096454 0.000018292 16 1 0.000022624 -0.000522014 -0.000362627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011458645 RMS 0.003216875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005588093 RMS 0.001597495 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 3.60D-05 DEPred=-1.61D-05 R=-2.23D+00 Trust test=-2.23D+00 RLast= 2.94D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02109 0.02167 0.02175 0.02189 0.02255 Eigenvalues --- 0.02259 0.02332 0.02351 0.02534 0.02537 Eigenvalues --- 0.02576 0.02709 0.05719 0.12598 0.14609 Eigenvalues --- 0.14635 0.15255 0.15315 0.15701 0.15736 Eigenvalues --- 0.16000 0.16000 0.16814 0.18388 0.20799 Eigenvalues --- 0.24909 0.34866 0.35289 0.36290 0.36497 Eigenvalues --- 0.36844 0.37215 0.39149 0.39290 0.39314 Eigenvalues --- 0.45230 0.45256 0.47314 0.49817 0.55326 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.10223808D-05. DIIS coeffs: 0.19575 0.50208 0.30216 Iteration 1 RMS(Cart)= 0.00733244 RMS(Int)= 0.00002170 Iteration 2 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02758 0.00032 0.00008 -0.00014 -0.00007 2.02751 R2 2.03161 0.00007 -0.00147 -0.00007 -0.00154 2.03007 R3 2.61089 -0.00057 0.00008 -0.00075 -0.00067 2.61022 R4 4.15740 -0.00559 0.00000 0.00000 0.00000 4.15739 R5 4.74366 -0.00086 0.00342 0.00150 0.00492 4.74858 R6 4.91718 -0.00369 -0.00864 0.00014 -0.00850 4.90868 R7 4.74247 -0.00069 0.00465 0.00132 0.00597 4.74844 R8 4.90313 -0.00125 0.00539 -0.00022 0.00517 4.90830 R9 2.03282 0.00027 0.00055 -0.00004 0.00051 2.03334 R10 2.61073 0.00005 0.00024 -0.00075 -0.00051 2.61022 R11 2.02752 0.00043 0.00013 -0.00014 -0.00001 2.02751 R12 2.03122 0.00152 -0.00107 -0.00011 -0.00119 2.03003 R13 4.15740 -0.00559 0.00000 0.00000 0.00000 4.15739 R14 4.74255 -0.00069 0.00462 0.00118 0.00581 4.74836 R15 4.90303 -0.00124 0.00544 -0.00011 0.00533 4.90837 R16 4.74402 -0.00089 0.00319 0.00120 0.00439 4.74842 R17 4.91703 -0.00368 -0.00855 0.00028 -0.00828 4.90876 R18 2.02753 0.00042 0.00012 -0.00015 -0.00003 2.02751 R19 2.03121 0.00153 -0.00107 -0.00011 -0.00118 2.03003 R20 2.61073 0.00007 0.00024 -0.00074 -0.00050 2.61023 R21 2.03282 0.00027 0.00055 -0.00004 0.00051 2.03334 R22 2.61088 -0.00056 0.00009 -0.00075 -0.00066 2.61022 R23 2.02757 0.00032 0.00008 -0.00014 -0.00006 2.02751 R24 2.03161 0.00007 -0.00147 -0.00007 -0.00154 2.03007 A1 2.00702 0.00003 -0.00002 0.00002 0.00000 2.00702 A2 2.08952 -0.00009 0.00090 -0.00008 0.00082 2.09034 A3 2.09403 -0.00061 0.00139 -0.00024 0.00116 2.09519 A4 2.05975 -0.00004 0.00129 0.00028 0.00158 2.06132 A5 2.13092 0.00061 -0.00156 -0.00065 -0.00222 2.12870 A6 2.05993 -0.00029 0.00111 0.00028 0.00139 2.06132 A7 2.09029 -0.00004 0.00014 -0.00016 -0.00003 2.09027 A8 2.09555 -0.00161 -0.00012 -0.00040 -0.00052 2.09503 A9 2.00765 0.00025 -0.00066 0.00017 -0.00049 2.00717 A10 2.00764 0.00025 -0.00065 0.00018 -0.00047 2.00717 A11 2.09026 -0.00003 0.00015 -0.00013 0.00002 2.09028 A12 2.09554 -0.00161 -0.00011 -0.00040 -0.00051 2.09503 A13 2.05992 -0.00030 0.00112 0.00028 0.00140 2.06132 A14 2.13090 0.00062 -0.00155 -0.00064 -0.00219 2.12871 A15 2.05974 -0.00004 0.00130 0.00029 0.00158 2.06133 A16 2.08952 -0.00009 0.00090 -0.00009 0.00082 2.09034 A17 2.09403 -0.00061 0.00140 -0.00024 0.00116 2.09519 A18 2.00703 0.00003 -0.00003 0.00001 -0.00001 2.00701 D1 2.92397 -0.00113 0.00277 -0.00021 0.00256 2.92653 D2 -0.49464 0.00000 0.00649 -0.00054 0.00595 -0.48868 D3 0.25368 0.00048 -0.00270 0.00050 -0.00220 0.25148 D4 3.11826 0.00160 0.00102 0.00018 0.00119 3.11945 D5 0.49435 0.00017 -0.00627 0.00071 -0.00555 0.48880 D6 -3.11131 -0.00317 -0.00798 -0.00021 -0.00819 -3.11950 D7 -2.92429 0.00133 -0.00252 0.00039 -0.00213 -2.92642 D8 -0.24677 -0.00200 -0.00423 -0.00053 -0.00476 -0.25153 D9 2.92415 -0.00132 0.00259 -0.00025 0.00235 2.92650 D10 -0.49461 -0.00015 0.00643 -0.00049 0.00593 -0.48868 D11 0.24674 0.00200 0.00424 0.00057 0.00481 0.25155 D12 3.11117 0.00317 0.00807 0.00032 0.00840 3.11957 D13 0.49466 0.00000 -0.00653 0.00058 -0.00595 0.48871 D14 -3.11822 -0.00160 -0.00105 -0.00018 -0.00123 -3.11945 D15 -2.92407 0.00113 -0.00272 0.00033 -0.00239 -2.92646 D16 -0.25377 -0.00047 0.00275 -0.00042 0.00233 -0.25144 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.015458 0.001800 NO RMS Displacement 0.007338 0.001200 NO Predicted change in Energy=-4.332380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064537 -1.207973 0.276293 2 1 0 0.867227 -1.274798 1.328788 3 1 0 1.361854 -2.129382 -0.189175 4 6 0 1.446350 -0.000200 -0.274529 5 1 0 1.830664 -0.000341 -1.279551 6 6 0 1.065007 1.207797 0.276131 7 1 0 0.867843 1.274788 1.328643 8 1 0 1.362796 2.128923 -0.189546 9 6 0 -1.064936 -1.207759 -0.276282 10 1 0 -0.867723 -1.274609 -1.328791 11 1 0 -1.362715 -2.128953 0.189267 12 6 0 -1.446281 0.000163 0.274546 13 1 0 -1.830568 0.000169 1.279579 14 6 0 -1.064541 1.208019 -0.276150 15 1 0 -0.867327 1.274981 -1.328656 16 1 0 -1.361858 2.129359 0.189451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072913 0.000000 3 H 1.074268 1.810851 0.000000 4 C 1.381268 2.128523 2.132567 0.000000 5 H 2.113286 3.058739 2.437523 1.075996 0.000000 6 C 2.415771 2.703791 3.382513 1.381270 2.113286 7 H 2.703744 2.549586 3.759812 2.128480 3.058702 8 H 3.382431 3.759819 4.258305 2.132456 2.437371 9 C 2.199998 2.512767 2.597361 2.786532 3.293767 10 H 2.512839 3.173764 2.645822 2.844384 2.984539 11 H 2.597562 2.645889 2.750726 3.554933 4.109268 12 C 2.786360 2.844164 3.554662 2.944283 3.626788 13 H 3.293603 2.984302 4.108988 3.626768 4.466964 14 C 3.267290 3.531563 4.127130 2.786463 3.293807 15 H 3.531716 4.070879 4.225796 2.844358 2.984630 16 H 4.127071 4.225540 5.069402 3.554762 4.109232 6 7 8 9 10 6 C 0.000000 7 H 1.072914 0.000000 8 H 1.074246 1.810918 0.000000 9 C 3.267527 3.531920 4.127330 0.000000 10 H 3.531793 4.071065 4.225769 1.072910 0.000000 11 H 4.127382 4.225993 5.069657 1.074248 1.810918 12 C 2.786567 2.844461 3.554985 1.381272 2.128489 13 H 3.293877 2.984708 4.109440 2.113288 3.058713 14 C 2.199998 2.512753 2.597601 2.415778 2.703744 15 H 2.512722 3.173650 2.645797 2.703801 2.549590 16 H 2.597395 2.645679 2.750887 3.382518 3.759818 11 12 13 14 15 11 H 0.000000 12 C 2.132461 0.000000 13 H 2.437381 1.075996 0.000000 14 C 3.382441 1.381271 2.113289 0.000000 15 H 3.759823 2.128522 3.058736 1.072915 0.000000 16 H 4.258313 2.132568 2.437523 1.074267 1.810849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.069740 -1.208312 0.253747 2 1 0 0.894671 -1.275095 1.310171 3 1 0 1.356884 -2.129803 -0.217903 4 6 0 1.440211 -0.000646 -0.304999 5 1 0 1.803224 -0.000887 -1.317910 6 6 0 1.070946 1.207458 0.253601 7 1 0 0.896063 1.274491 1.310042 8 1 0 1.359121 2.128501 -0.218248 9 6 0 -1.070921 -1.207438 -0.253756 10 1 0 -0.895990 -1.274330 -1.310193 11 1 0 -1.359089 -2.128550 0.217966 12 6 0 -1.440186 0.000590 0.305013 13 1 0 -1.803172 0.000697 1.317933 14 6 0 -1.069786 1.208340 -0.253606 15 1 0 -0.894812 1.275260 -1.310039 16 1 0 -1.356926 2.129763 0.218178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621224 3.6641571 2.3303985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7291350270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185386 A.U. after 13 cycles Convg = 0.5662D-08 -V/T = 2.0022 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 -0.010932866 -0.000062457 -0.002847089 2 1 -0.000006865 0.000004993 -0.000003014 3 1 0.000007971 0.000017262 -0.000005841 4 6 0.000028951 -0.000011756 -0.000010725 5 1 0.000002316 -0.000000728 0.000007867 6 6 -0.010924357 0.000017777 -0.002836352 7 1 -0.000008791 0.000008020 -0.000005973 8 1 -0.000007282 0.000008007 -0.000002392 9 6 0.010925524 -0.000015744 0.002853009 10 1 0.000010747 -0.000006962 0.000004040 11 1 0.000006275 -0.000006736 0.000002135 12 6 -0.000034895 0.000014261 0.000004491 13 1 -0.000001847 -0.000000235 -0.000007919 14 6 0.010935985 0.000056523 0.002837010 15 1 0.000005640 -0.000005386 0.000003572 16 1 -0.000006505 -0.000016839 0.000007182 ------------------------------------------------------------------- Cartesian Forces: Max 0.010935985 RMS 0.003260186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005392779 RMS 0.001447487 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.28D-05 DEPred=-4.33D-05 R= 9.87D-01 SS= 1.41D+00 RLast= 2.64D-02 DXNew= 7.1352D-01 7.9238D-02 Trust test= 9.87D-01 RLast= 2.64D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02164 0.02166 0.02175 0.02189 0.02255 Eigenvalues --- 0.02259 0.02343 0.02353 0.02533 0.02536 Eigenvalues --- 0.02573 0.02744 0.06474 0.12661 0.14381 Eigenvalues --- 0.14676 0.15272 0.15328 0.15707 0.15741 Eigenvalues --- 0.16000 0.16000 0.16828 0.18400 0.20947 Eigenvalues --- 0.24951 0.35253 0.35410 0.36281 0.36497 Eigenvalues --- 0.36820 0.37422 0.38796 0.39292 0.39314 Eigenvalues --- 0.45229 0.45326 0.47318 0.50006 0.55751 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.87149132D-06. DIIS coeffs: 0.89542 0.02372 0.07438 0.00648 Iteration 1 RMS(Cart)= 0.00036319 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02751 0.00051 0.00002 -0.00002 0.00000 2.02751 R2 2.03007 0.00118 0.00005 -0.00008 -0.00003 2.03004 R3 2.61022 0.00003 0.00006 0.00000 0.00006 2.61028 R4 4.15739 -0.00539 0.00000 0.00000 0.00000 4.15739 R5 4.74858 -0.00107 -0.00030 -0.00036 -0.00066 4.74792 R6 4.90868 -0.00219 0.00000 0.00001 0.00001 4.90869 R7 4.74844 -0.00106 -0.00026 -0.00017 -0.00043 4.74801 R8 4.90830 -0.00216 0.00015 0.00029 0.00044 4.90874 R9 2.03334 -0.00001 -0.00001 0.00000 -0.00001 2.03333 R10 2.61022 0.00004 0.00006 0.00001 0.00007 2.61030 R11 2.02751 0.00051 0.00002 -0.00003 -0.00001 2.02750 R12 2.03003 0.00121 0.00006 -0.00003 0.00002 2.03005 R13 4.15739 -0.00539 0.00000 0.00000 0.00000 4.15739 R14 4.74836 -0.00105 -0.00024 0.00004 -0.00020 4.74816 R15 4.90837 -0.00217 0.00014 0.00013 0.00027 4.90864 R16 4.74842 -0.00106 -0.00025 0.00000 -0.00025 4.74817 R17 4.90876 -0.00220 -0.00002 -0.00016 -0.00018 4.90858 R18 2.02751 0.00052 0.00002 -0.00001 0.00000 2.02751 R19 2.03003 0.00121 0.00006 -0.00004 0.00001 2.03005 R20 2.61023 0.00004 0.00006 0.00000 0.00007 2.61029 R21 2.03334 -0.00001 -0.00001 0.00000 -0.00001 2.03333 R22 2.61022 0.00003 0.00006 -0.00001 0.00005 2.61027 R23 2.02751 0.00051 0.00002 -0.00003 -0.00001 2.02750 R24 2.03007 0.00118 0.00005 -0.00007 -0.00003 2.03004 A1 2.00702 0.00019 0.00001 0.00006 0.00008 2.00710 A2 2.09034 -0.00027 -0.00002 0.00003 0.00001 2.09035 A3 2.09519 -0.00092 0.00001 -0.00017 -0.00015 2.09503 A4 2.06132 -0.00033 -0.00007 0.00000 -0.00006 2.06126 A5 2.12870 0.00086 0.00012 0.00002 0.00013 2.12884 A6 2.06132 -0.00033 -0.00007 0.00001 -0.00006 2.06126 A7 2.09027 -0.00026 -0.00001 0.00011 0.00010 2.09037 A8 2.09503 -0.00091 0.00002 -0.00002 0.00000 2.09503 A9 2.00717 0.00017 -0.00001 -0.00002 -0.00003 2.00714 A10 2.00717 0.00017 -0.00001 -0.00003 -0.00004 2.00713 A11 2.09028 -0.00027 -0.00002 0.00008 0.00006 2.09034 A12 2.09503 -0.00091 0.00002 -0.00002 -0.00001 2.09503 A13 2.06132 -0.00033 -0.00007 0.00001 -0.00006 2.06126 A14 2.12871 0.00086 0.00011 0.00000 0.00012 2.12883 A15 2.06133 -0.00033 -0.00007 0.00000 -0.00007 2.06126 A16 2.09034 -0.00027 -0.00001 0.00004 0.00003 2.09036 A17 2.09519 -0.00093 0.00001 -0.00017 -0.00015 2.09503 A18 2.00701 0.00019 0.00002 0.00007 0.00009 2.00710 D1 2.92653 -0.00121 -0.00006 -0.00020 -0.00026 2.92627 D2 -0.48868 -0.00042 -0.00015 -0.00007 -0.00022 -0.48890 D3 0.25148 0.00116 -0.00009 -0.00003 -0.00012 0.25136 D4 3.11945 0.00195 -0.00018 0.00010 -0.00008 3.11937 D5 0.48880 0.00042 0.00012 -0.00016 -0.00004 0.48876 D6 -3.11950 -0.00197 0.00012 0.00002 0.00014 -3.11936 D7 -2.92642 0.00121 0.00004 -0.00003 0.00000 -2.92641 D8 -0.25153 -0.00117 0.00003 0.00015 0.00018 -0.25135 D9 2.92650 -0.00122 -0.00006 -0.00015 -0.00020 2.92629 D10 -0.48868 -0.00043 -0.00016 -0.00009 -0.00025 -0.48893 D11 0.25155 0.00117 -0.00004 -0.00020 -0.00024 0.25131 D12 3.11957 0.00196 -0.00014 -0.00015 -0.00029 3.11928 D13 0.48871 0.00042 0.00014 -0.00001 0.00013 0.48884 D14 -3.11945 -0.00196 0.00018 -0.00012 0.00006 -3.11939 D15 -2.92646 0.00121 0.00004 0.00004 0.00008 -2.92638 D16 -0.25144 -0.00117 0.00008 -0.00006 0.00002 -0.25142 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-6.134804D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0012 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0054 ! ! R5 R(1,10) 2.5128 -DE/DX = -0.0011 ! ! R6 R(1,11) 2.5976 -DE/DX = -0.0022 ! ! R7 R(2,9) 2.5128 -DE/DX = -0.0011 ! ! R8 R(3,9) 2.5974 -DE/DX = -0.0022 ! ! R9 R(4,5) 1.076 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3813 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0729 -DE/DX = 0.0005 ! ! R12 R(6,8) 1.0742 -DE/DX = 0.0012 ! ! R13 R(6,14) 2.2 -DE/DX = -0.0054 ! ! R14 R(6,15) 2.5127 -DE/DX = -0.0011 ! ! R15 R(6,16) 2.5974 -DE/DX = -0.0022 ! ! R16 R(7,14) 2.5128 -DE/DX = -0.0011 ! ! R17 R(8,14) 2.5976 -DE/DX = -0.0022 ! ! R18 R(9,10) 1.0729 -DE/DX = 0.0005 ! ! R19 R(9,11) 1.0742 -DE/DX = 0.0012 ! ! R20 R(9,12) 1.3813 -DE/DX = 0.0 ! ! R21 R(12,13) 1.076 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3813 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0729 -DE/DX = 0.0005 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0012 ! ! A1 A(2,1,3) 114.9937 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 119.7678 -DE/DX = -0.0003 ! ! A3 A(3,1,4) 120.0453 -DE/DX = -0.0009 ! ! A4 A(1,4,5) 118.1052 -DE/DX = -0.0003 ! ! A5 A(1,4,6) 121.9658 -DE/DX = 0.0009 ! ! A6 A(5,4,6) 118.105 -DE/DX = -0.0003 ! ! A7 A(4,6,7) 119.7635 -DE/DX = -0.0003 ! ! A8 A(4,6,8) 120.0363 -DE/DX = -0.0009 ! ! A9 A(7,6,8) 115.0021 -DE/DX = 0.0002 ! ! A10 A(10,9,11) 115.0023 -DE/DX = 0.0002 ! ! A11 A(10,9,12) 119.7644 -DE/DX = -0.0003 ! ! A12 A(11,9,12) 120.0366 -DE/DX = -0.0009 ! ! A13 A(9,12,13) 118.1051 -DE/DX = -0.0003 ! ! A14 A(9,12,14) 121.9661 -DE/DX = 0.0009 ! ! A15 A(13,12,14) 118.1053 -DE/DX = -0.0003 ! ! A16 A(12,14,15) 119.7674 -DE/DX = -0.0003 ! ! A17 A(12,14,16) 120.0454 -DE/DX = -0.0009 ! ! A18 A(15,14,16) 114.9934 -DE/DX = 0.0002 ! ! D1 D(2,1,4,5) 167.6778 -DE/DX = -0.0012 ! ! D2 D(2,1,4,6) -27.9994 -DE/DX = -0.0004 ! ! D3 D(3,1,4,5) 14.4088 -DE/DX = 0.0012 ! ! D4 D(3,1,4,6) 178.7315 -DE/DX = 0.002 ! ! D5 D(1,4,6,7) 28.006 -DE/DX = 0.0004 ! ! D6 D(1,4,6,8) -178.7344 -DE/DX = -0.002 ! ! D7 D(5,4,6,7) -167.6712 -DE/DX = 0.0012 ! ! D8 D(5,4,6,8) -14.4116 -DE/DX = -0.0012 ! ! D9 D(10,9,12,13) 167.6759 -DE/DX = -0.0012 ! ! D10 D(10,9,12,14) -27.999 -DE/DX = -0.0004 ! ! D11 D(11,9,12,13) 14.4129 -DE/DX = 0.0012 ! ! D12 D(11,9,12,14) 178.738 -DE/DX = 0.002 ! ! D13 D(9,12,14,15) 28.0011 -DE/DX = 0.0004 ! ! D14 D(9,12,14,16) -178.7314 -DE/DX = -0.002 ! ! D15 D(13,12,14,15) -167.6738 -DE/DX = 0.0012 ! ! D16 D(13,12,14,16) -14.4063 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064537 -1.207973 0.276293 2 1 0 0.867227 -1.274798 1.328788 3 1 0 1.361854 -2.129382 -0.189175 4 6 0 1.446350 -0.000200 -0.274529 5 1 0 1.830664 -0.000341 -1.279551 6 6 0 1.065007 1.207797 0.276131 7 1 0 0.867843 1.274788 1.328643 8 1 0 1.362796 2.128923 -0.189546 9 6 0 -1.064936 -1.207759 -0.276282 10 1 0 -0.867723 -1.274609 -1.328791 11 1 0 -1.362715 -2.128953 0.189267 12 6 0 -1.446281 0.000163 0.274546 13 1 0 -1.830568 0.000169 1.279579 14 6 0 -1.064541 1.208019 -0.276150 15 1 0 -0.867327 1.274981 -1.328656 16 1 0 -1.361858 2.129359 0.189451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072913 0.000000 3 H 1.074268 1.810851 0.000000 4 C 1.381268 2.128523 2.132567 0.000000 5 H 2.113286 3.058739 2.437523 1.075996 0.000000 6 C 2.415771 2.703791 3.382513 1.381270 2.113286 7 H 2.703744 2.549586 3.759812 2.128480 3.058702 8 H 3.382431 3.759819 4.258305 2.132456 2.437371 9 C 2.199998 2.512767 2.597361 2.786532 3.293767 10 H 2.512839 3.173764 2.645822 2.844384 2.984539 11 H 2.597562 2.645889 2.750726 3.554933 4.109268 12 C 2.786360 2.844164 3.554662 2.944283 3.626788 13 H 3.293603 2.984302 4.108988 3.626768 4.466964 14 C 3.267290 3.531563 4.127130 2.786463 3.293807 15 H 3.531716 4.070879 4.225796 2.844358 2.984630 16 H 4.127071 4.225540 5.069402 3.554762 4.109232 6 7 8 9 10 6 C 0.000000 7 H 1.072914 0.000000 8 H 1.074246 1.810918 0.000000 9 C 3.267527 3.531920 4.127330 0.000000 10 H 3.531793 4.071065 4.225769 1.072910 0.000000 11 H 4.127382 4.225993 5.069657 1.074248 1.810918 12 C 2.786567 2.844461 3.554985 1.381272 2.128489 13 H 3.293877 2.984708 4.109440 2.113288 3.058713 14 C 2.199998 2.512753 2.597601 2.415778 2.703744 15 H 2.512722 3.173650 2.645797 2.703801 2.549590 16 H 2.597395 2.645679 2.750887 3.382518 3.759818 11 12 13 14 15 11 H 0.000000 12 C 2.132461 0.000000 13 H 2.437381 1.075996 0.000000 14 C 3.382441 1.381271 2.113289 0.000000 15 H 3.759823 2.128522 3.058736 1.072915 0.000000 16 H 4.258313 2.132568 2.437523 1.074267 1.810849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.069740 -1.208312 0.253747 2 1 0 0.894671 -1.275095 1.310171 3 1 0 1.356884 -2.129803 -0.217903 4 6 0 1.440211 -0.000646 -0.304999 5 1 0 1.803224 -0.000887 -1.317910 6 6 0 1.070946 1.207458 0.253601 7 1 0 0.896063 1.274491 1.310042 8 1 0 1.359121 2.128501 -0.218248 9 6 0 -1.070921 -1.207438 -0.253756 10 1 0 -0.895990 -1.274330 -1.310193 11 1 0 -1.359089 -2.128550 0.217966 12 6 0 -1.440186 0.000590 0.305013 13 1 0 -1.803172 0.000697 1.317933 14 6 0 -1.069786 1.208340 -0.253606 15 1 0 -0.894812 1.275260 -1.310039 16 1 0 -1.356926 2.129763 0.218178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621224 3.6641571 2.3303985 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08960 -1.03947 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75810 -0.74722 -0.65314 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52960 -0.51244 -0.50422 -0.49623 Alpha occ. eigenvalues -- -0.47973 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16897 0.28180 0.28803 0.31317 Alpha virt. eigenvalues -- 0.31966 0.32719 0.32983 0.37700 0.38174 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53956 0.53997 Alpha virt. eigenvalues -- 0.58242 0.58630 0.87537 0.88086 0.88571 Alpha virt. eigenvalues -- 0.93207 0.98203 0.99650 1.06225 1.07159 Alpha virt. eigenvalues -- 1.07227 1.08351 1.11642 1.13237 1.18321 Alpha virt. eigenvalues -- 1.24303 1.30018 1.30327 1.31634 1.33880 Alpha virt. eigenvalues -- 1.34738 1.38111 1.40394 1.41090 1.43300 Alpha virt. eigenvalues -- 1.46205 1.51064 1.60778 1.64797 1.65643 Alpha virt. eigenvalues -- 1.75787 1.86354 1.97277 2.23389 2.26192 Alpha virt. eigenvalues -- 2.66255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304167 0.397113 0.389708 0.441319 -0.040889 -0.106069 2 H 0.397113 0.469728 -0.023625 -0.051674 0.002195 0.000586 3 H 0.389708 -0.023625 0.470934 -0.046095 -0.002138 0.003065 4 C 0.441319 -0.051674 -0.046095 5.272835 0.405889 0.441294 5 H -0.040889 0.002195 -0.002138 0.405889 0.464192 -0.040891 6 C -0.106069 0.000586 0.003065 0.441294 -0.040891 5.304167 7 H 0.000587 0.001814 -0.000016 -0.051680 0.002195 0.397115 8 H 0.003066 -0.000016 -0.000058 -0.046111 -0.002139 0.389716 9 C 0.096388 -0.011851 -0.006581 -0.036304 0.000131 -0.016852 10 H -0.011849 0.000523 -0.000246 -0.003743 0.000266 0.000322 11 H -0.006577 -0.000245 -0.000047 0.000512 -0.000007 0.000123 12 C -0.036322 -0.003746 0.000512 -0.038489 0.000026 -0.036300 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000132 14 C -0.016864 0.000323 0.000124 -0.036313 0.000132 0.096386 15 H 0.000322 0.000002 -0.000005 -0.003744 0.000266 -0.011851 16 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006579 7 8 9 10 11 12 1 C 0.000587 0.003066 0.096388 -0.011849 -0.006577 -0.036322 2 H 0.001814 -0.000016 -0.011851 0.000523 -0.000245 -0.003746 3 H -0.000016 -0.000058 -0.006581 -0.000246 -0.000047 0.000512 4 C -0.051680 -0.046111 -0.036304 -0.003743 0.000512 -0.038489 5 H 0.002195 -0.002139 0.000131 0.000266 -0.000007 0.000026 6 C 0.397115 0.389716 -0.016852 0.000322 0.000123 -0.036300 7 H 0.469714 -0.023616 0.000322 0.000002 -0.000005 -0.003743 8 H -0.023616 0.470935 0.000123 -0.000005 0.000000 0.000512 9 C 0.000322 0.000123 5.304169 0.397114 0.389714 0.441295 10 H 0.000002 -0.000005 0.397114 0.469707 -0.023616 -0.051678 11 H -0.000005 0.000000 0.389714 -0.023616 0.470930 -0.046110 12 C -0.003743 0.000512 0.441295 -0.051678 -0.046110 5.272837 13 H 0.000266 -0.000007 -0.040891 0.002195 -0.002139 0.405889 14 C -0.011852 -0.006576 -0.106067 0.000587 0.003066 0.441318 15 H 0.000523 -0.000245 0.000586 0.001814 -0.000016 -0.051675 16 H -0.000246 -0.000047 0.003065 -0.000016 -0.000058 -0.046095 13 14 15 16 1 C 0.000131 -0.016864 0.000322 0.000124 2 H 0.000266 0.000323 0.000002 -0.000005 3 H -0.000007 0.000124 -0.000005 0.000000 4 C 0.000026 -0.036313 -0.003744 0.000512 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 0.096386 -0.011851 -0.006579 7 H 0.000266 -0.011852 0.000523 -0.000246 8 H -0.000007 -0.006576 -0.000245 -0.000047 9 C -0.040891 -0.106067 0.000586 0.003065 10 H 0.002195 0.000587 0.001814 -0.000016 11 H -0.002139 0.003066 -0.000016 -0.000058 12 C 0.405889 0.441318 -0.051675 -0.046095 13 H 0.464189 -0.040888 0.002195 -0.002138 14 C -0.040888 5.304163 0.397114 0.389710 15 H 0.002195 0.397114 0.469728 -0.023626 16 H -0.002138 0.389710 -0.023626 0.470938 Mulliken atomic charges: 1 1 C -0.414356 2 H 0.218612 3 H 0.214474 4 C -0.248235 5 H 0.210777 6 C -0.414364 7 H 0.218621 8 H 0.214469 9 C -0.414364 10 H 0.218622 11 H 0.214475 12 C -0.248230 13 H 0.210778 14 C -0.414361 15 H 0.218612 16 H 0.214470 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018731 4 C -0.037458 6 C 0.018726 9 C 0.018733 12 C -0.037452 14 C 0.018720 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9773 YY= -35.6217 ZZ= -36.6077 XY= 0.0050 XZ= -1.9041 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2417 YY= 3.1138 ZZ= 2.1279 XY= 0.0050 XZ= -1.9041 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0003 XXZ= -0.0003 XZZ= -0.0002 YZZ= 0.0002 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8664 YYYY= -307.7132 ZZZZ= -87.0985 XXXY= 0.0372 XXXZ= -13.5571 YYYX= 0.0112 YYYZ= 0.0045 ZZZX= -2.5945 ZZZY= 0.0015 XXYY= -116.3982 XXZZ= -78.7433 YYZZ= -68.7592 XXYZ= 0.0016 YYXZ= -4.1271 ZZXY= 0.0021 N-N= 2.277291350270D+02 E-N=-9.937315164369D+02 KE= 2.311163780516D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|YPL07|22-Mar-2010|0||# opt= modredundant hf/3-21g geom=connectivity||Transition_state_chair_Redund ant_opt||0,1|C,1.0645365177,-1.2079732195,0.2762929556|H,0.8672266747, -1.2747978926,1.328787874|H,1.3618536011,-2.1293819725,-0.1891748447|C ,1.4463503106,-0.0002001561,-0.2745292271|H,1.8306637785,-0.0003414528 ,-1.2795514333|C,1.0650069393,1.2077974095,0.2761307959|H,0.8678427221 ,1.2747877022,1.3286432265|H,1.3627964855,2.1289225833,-0.1895460224|C ,-1.0649355824,-1.2077592964,-0.2762824279|H,-0.867722683,-1.274609278 2,-1.328791235|H,-1.3627150584,-2.128953444,0.1892672902|C,-1.44628136 9,0.0001625964,0.2745459813|H,-1.8305679077,0.0001690751,1.2795786047| C,-1.0645414847,1.2080191199,-0.2761504755|H,-0.8673270843,1.274981036 2,-1.3286562104|H,-1.36185786,2.1293591895,0.1894511481||Version=IA32W -G09RevA.02|State=1-A|HF=-231.6151854|RMSD=5.662e-009|RMSF=3.260e-003| Dipole=-0.0000236,-0.0000591,0.0000016|Quadrupole=-3.834882,2.3150686, 1.5198134,0.0018024,-1.5299945,0.0001803|PG=C01 [X(C6H10)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 22 15:16:54 2010.