Entering Link 1 = C:\G09W\l1.exe PID= 2820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\gauche1_opt_321G_m on.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=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; ---------------------- monday_gauche_opt_312G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.00421 0.96866 -0.09351 H -1.58096 1.64889 0.61575 H -1.72756 1.26725 -1.08306 C -1.47707 -0.45219 0.18019 C -2.24555 -1.52863 -0.11524 H -0.50406 -0.5895 0.60362 H -1.87929 -2.51585 0.07493 H -3.21857 -1.39133 -0.53867 C -3.53869 0.98073 0.0362 H -3.81534 0.68213 1.02575 H -3.90495 1.96794 -0.15397 C -4.14786 0.0017 -0.9846 C -3.45376 -1.0978 -1.36655 H -5.11915 0.18959 -1.39228 H -3.87701 -1.77802 -2.07581 H -2.48247 -1.28568 -0.95886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.3552 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,16) 0.9093 estimate D2E/DX2 ! ! R10 R(8,13) 0.9093 estimate D2E/DX2 ! ! R11 R(8,16) 0.8541 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.54 estimate D2E/DX2 ! ! R15 R(12,13) 1.3552 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! R17 R(13,15) 1.07 estimate D2E/DX2 ! ! R18 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,5,16) 97.9189 estimate D2E/DX2 ! ! A13 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A14 A(7,5,16) 120.0389 estimate D2E/DX2 ! ! A15 A(5,8,13) 129.562 estimate D2E/DX2 ! ! A16 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A20 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A21 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(8,13,12) 97.9188 estimate D2E/DX2 ! ! A26 A(8,13,15) 120.0389 estimate D2E/DX2 ! ! A27 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A29 A(15,13,16) 120.0 estimate D2E/DX2 ! ! A30 A(5,16,13) 129.5622 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -30.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 90.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 30.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -60.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 60.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 180.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -60.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 60.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -60.0 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.9998 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D18 D(1,4,5,16) 48.402 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 0.0002 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D21 D(6,4,5,16) -131.598 estimate D2E/DX2 ! ! D22 D(4,5,8,13) 69.8752 estimate D2E/DX2 ! ! D23 D(7,5,8,13) -110.125 estimate D2E/DX2 ! ! D24 D(4,5,16,13) -119.0336 estimate D2E/DX2 ! ! D25 D(7,5,16,13) 109.3935 estimate D2E/DX2 ! ! D26 D(5,8,13,12) -119.0337 estimate D2E/DX2 ! ! D27 D(5,8,13,15) 109.3935 estimate D2E/DX2 ! ! D28 D(1,9,12,13) 30.0 estimate D2E/DX2 ! ! D29 D(1,9,12,14) -150.0 estimate D2E/DX2 ! ! D30 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D31 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D34 D(9,12,13,8) 48.402 estimate D2E/DX2 ! ! D35 D(9,12,13,15) -179.9999 estimate D2E/DX2 ! ! D36 D(9,12,13,16) 0.0001 estimate D2E/DX2 ! ! D37 D(14,12,13,8) -131.598 estimate D2E/DX2 ! ! D38 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D39 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! ! D40 D(12,13,16,5) 69.875 estimate D2E/DX2 ! ! D41 D(15,13,16,5) -110.125 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004212 0.968656 -0.093509 2 1 0 -1.580958 1.648886 0.615746 3 1 0 -1.727560 1.267253 -1.083056 4 6 0 -1.477073 -0.452193 0.180192 5 6 0 -2.245553 -1.528634 -0.115242 6 1 0 -0.504060 -0.589501 0.603621 7 1 0 -1.879295 -2.515847 0.074929 8 1 0 -3.218566 -1.391326 -0.538671 9 6 0 -3.538692 0.980727 0.036200 10 1 0 -3.815344 0.682130 1.025748 11 1 0 -3.904951 1.967940 -0.153968 12 6 0 -4.147861 0.001704 -0.984597 13 6 0 -3.453758 -1.097796 -1.366549 14 1 0 -5.119146 0.189586 -1.392282 15 1 0 -3.877011 -1.778024 -2.075806 16 1 0 -2.482474 -1.285678 -0.958862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 C 2.509019 3.327561 3.003658 1.355200 0.000000 6 H 2.272510 2.483995 2.790944 1.070000 2.105120 7 H 3.490808 4.210284 3.959267 2.105120 1.070000 8 H 2.691159 3.641061 3.096368 2.105120 1.070000 9 C 1.540000 2.148263 2.148263 2.514809 2.827019 10 H 2.148263 2.468846 3.024610 2.732978 2.941697 11 H 2.148263 2.468846 2.468846 3.444314 3.870547 12 C 2.514809 3.444314 2.732978 2.948875 2.591620 13 C 2.827019 3.870547 2.941697 2.591620 1.791968 14 H 3.463607 4.322095 3.572092 4.018613 3.583385 15 H 3.870547 4.925447 3.857383 3.550642 2.562745 16 H 2.461625 3.450187 2.665104 1.732909 0.909315 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 C 3.463607 3.870546 2.461624 0.000000 10 H 3.572092 3.857383 2.665102 1.070000 0.000000 11 H 4.322095 4.925447 3.450187 1.070000 1.747303 12 C 4.018613 3.550642 1.732909 1.540000 2.148263 13 C 3.583385 2.562745 0.909317 2.509019 3.003658 14 H 5.088185 4.468637 2.615366 2.272510 2.790944 15 H 4.468637 3.026700 1.716353 3.490808 3.959267 16 H 2.615366 1.716352 0.854139 2.691159 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210284 2.105120 1.070000 2.425200 0.000000 16 H 3.641062 2.105120 1.070000 3.052261 1.853294 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 0.668988 1.216595 -0.381255 2 1 0 1.228613 2.090246 -0.119621 3 1 0 0.479368 1.216595 -1.434320 4 6 0 1.474430 -0.040810 -0.004698 5 6 0 0.828512 -1.180887 0.341108 6 1 0 2.544041 -0.014312 -0.016096 7 1 0 1.388138 -2.054537 0.602744 8 1 0 -0.241099 -1.207384 0.352506 9 6 0 -0.668988 1.216595 0.381255 10 1 0 -0.479368 1.216595 1.434320 11 1 0 -1.228613 2.090246 0.119621 12 6 0 -1.474430 -0.040810 0.004698 13 6 0 -0.828512 -1.180887 -0.341108 14 1 0 -2.544041 -0.014312 0.016096 15 1 0 -1.388138 -2.054537 -0.602744 16 1 0 0.241099 -1.207385 -0.352504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373040 2.6292970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 243.2857680083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.009837380 A.U. after 16 cycles Convg = 0.5733D-08 -V/T = 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473727 0.377190 0.391505 0.309623 -0.131918 -0.025382 2 H 0.377190 0.502183 -0.025563 -0.040888 0.004917 -0.000976 3 H 0.391505 -0.025563 0.503203 -0.057976 -0.004262 0.000319 4 C 0.309623 -0.040888 -0.057976 5.484742 0.526017 0.412172 5 C -0.131918 0.004917 -0.004262 0.526017 6.670537 -0.041535 6 H -0.025382 -0.000976 0.000319 0.412172 -0.041535 0.422575 7 H 0.002787 -0.000079 0.000050 -0.028927 0.337461 -0.003487 8 H -0.013654 0.000388 -0.000915 -0.005553 0.656750 0.002209 9 C 0.210389 -0.033481 -0.054040 -0.103940 0.030684 0.002461 10 H -0.054040 0.000467 0.002980 -0.007446 0.011675 0.000196 11 H -0.033481 -0.003746 0.000467 0.004551 -0.001362 -0.000044 12 C -0.103940 0.004551 -0.007446 0.023437 -0.108051 -0.000165 13 C 0.030684 -0.001362 0.011675 -0.108051 -0.797762 -0.000621 14 H 0.002461 -0.000044 0.000196 -0.000165 -0.000621 0.000000 15 H -0.000568 0.000008 -0.000124 0.002212 0.025018 0.000002 16 H 0.020809 -0.000690 0.004336 -0.146138 -0.481888 -0.002575 7 8 9 10 11 12 1 C 0.002787 -0.013654 0.210389 -0.054040 -0.033481 -0.103940 2 H -0.000079 0.000388 -0.033481 0.000467 -0.003746 0.004551 3 H 0.000050 -0.000915 -0.054040 0.002980 0.000467 -0.007446 4 C -0.028927 -0.005553 -0.103940 -0.007446 0.004551 0.023437 5 C 0.337461 0.656750 0.030684 0.011675 -0.001362 -0.108051 6 H -0.003487 0.002209 0.002461 0.000196 -0.000044 -0.000165 7 H 0.400725 -0.033573 -0.000568 -0.000124 0.000008 0.002212 8 H -0.033573 0.989373 0.020809 0.004336 -0.000690 -0.146138 9 C -0.000568 0.020809 5.473728 0.391505 0.377189 0.309623 10 H -0.000124 0.004336 0.391505 0.503203 -0.025563 -0.057976 11 H 0.000008 -0.000690 0.377189 -0.025563 0.502183 -0.040888 12 C 0.002212 -0.146138 0.309623 -0.057976 -0.040888 5.484743 13 C 0.025018 -0.481885 -0.131918 -0.004262 0.004917 0.526017 14 H 0.000002 -0.002575 -0.025382 0.000319 -0.000976 0.412172 15 H -0.001514 0.021145 0.002787 0.000050 -0.000079 -0.028927 16 H 0.021145 -0.459111 -0.013654 -0.000915 0.000388 -0.005553 13 14 15 16 1 C 0.030684 0.002461 -0.000568 0.020809 2 H -0.001362 -0.000044 0.000008 -0.000690 3 H 0.011675 0.000196 -0.000124 0.004336 4 C -0.108051 -0.000165 0.002212 -0.146138 5 C -0.797762 -0.000621 0.025018 -0.481888 6 H -0.000621 0.000000 0.000002 -0.002575 7 H 0.025018 0.000002 -0.001514 0.021145 8 H -0.481885 -0.002575 0.021145 -0.459111 9 C -0.131918 -0.025382 0.002787 -0.013654 10 H -0.004262 0.000319 0.000050 -0.000915 11 H 0.004917 -0.000976 -0.000079 0.000388 12 C 0.526017 0.412172 -0.028927 -0.005553 13 C 6.670533 -0.041535 0.337460 0.656750 14 H -0.041535 0.422575 -0.003487 0.002209 15 H 0.337460 -0.003487 0.400725 -0.033573 16 H 0.656750 0.002209 -0.033573 0.989376 Mulliken atomic charges: 1 1 C -0.456191 2 H 0.217125 3 H 0.235596 4 C -0.263671 5 C -0.695660 6 H 0.234849 7 H 0.278866 8 H 0.449083 9 C -0.456191 10 H 0.235596 11 H 0.217125 12 C -0.263671 13 C -0.695659 14 H 0.234850 15 H 0.278866 16 H 0.449084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003469 4 C -0.028821 5 C 0.032290 9 C -0.003469 12 C -0.028821 13 C 0.032291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= -1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2872 YYYY= -294.5711 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= 3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8032 YYZZ= -68.8506 XXYZ= 0.0000 YYXZ= 5.9512 ZZXY= 0.0000 N-N= 2.432857680083D+02 E-N=-1.024390566987D+03 KE= 2.328571959693D+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 0.009119755 -0.030502177 0.020451025 2 1 0.009256146 0.008182266 0.004397122 3 1 0.001321488 0.004287108 -0.011936138 4 6 -0.001042447 0.029659203 0.029046657 5 6 0.192032976 -0.120333433 0.428430616 6 1 0.004541849 -0.001512751 -0.010018876 7 1 -0.004497832 -0.006906775 -0.011768216 8 1 -0.058020538 -0.154284005 0.406473900 9 6 -0.010602926 -0.012889692 -0.033959232 10 1 -0.001283116 -0.003164286 0.012285672 11 1 -0.008641834 0.009790017 0.001197775 12 6 0.003449768 0.040765483 -0.007122938 13 6 -0.190811781 0.156038272 -0.417313332 14 1 -0.004820548 -0.006640513 0.007480738 15 1 0.003830191 -0.012625599 0.005687642 16 1 0.056168848 0.100136881 -0.423332414 ------------------------------------------------------------------- Cartesian Forces: Max 0.428430616 RMS 0.134027500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395529443 RMS 0.064232611 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859 Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225 Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672 Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691 Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044 Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060 Eigenvalues --- 0.52311 0.63744 RFO step: Lambda=-3.77429307D-01 EMin= 5.75365850D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03110701 RMS(Int)= 0.00099301 Iteration 2 RMS(Cart)= 0.00061704 RMS(Int)= 0.00052092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R2 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R3 2.91018 0.01797 0.00000 0.00217 0.00214 2.91231 R4 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701 R5 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R6 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R7 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R8 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R9 1.71836 0.39553 0.00000 0.19273 0.19220 1.91055 R10 1.71836 0.39553 0.00000 0.19273 0.19220 1.91056 R11 1.61409 0.13864 0.00000 0.08382 0.08727 1.70136 R12 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R13 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R14 2.91018 0.01797 0.00000 0.00217 0.00214 2.91231 R15 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R16 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R17 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R18 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 A1 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A2 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A3 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A4 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A5 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A6 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A7 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A8 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A9 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A10 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A11 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A12 1.70901 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A13 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A14 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A15 2.26128 -0.00038 0.00000 -0.00308 -0.00169 2.25959 A16 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A17 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A18 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A19 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A20 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A21 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A22 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A23 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A24 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A25 1.70901 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A26 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A27 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A28 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A29 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A30 2.26129 -0.00038 0.00000 -0.00308 -0.00170 2.25959 D1 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543 D2 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280 D3 -1.57080 -0.01829 0.00000 -0.00956 -0.00942 -1.58022 D4 1.57080 -0.02136 0.00000 -0.01605 -0.01605 1.55474 D5 0.52360 -0.03167 0.00000 -0.01683 -0.01645 0.50715 D6 -2.61799 -0.03475 0.00000 -0.02332 -0.02308 -2.64107 D7 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376 D8 1.04720 -0.01385 0.00000 -0.01151 -0.01162 1.03558 D9 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878 D10 3.14159 -0.00226 0.00000 -0.00156 -0.00150 3.14009 D11 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376 D12 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945 D13 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945 D14 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878 D15 -1.04720 -0.03142 0.00000 -0.01446 -0.01401 -1.06120 D16 -3.14159 -0.01783 0.00000 -0.01347 -0.01351 3.12808 D17 0.00000 -0.01689 0.00000 -0.01467 -0.01405 -0.01405 D18 0.84477 -0.02469 0.00000 -0.01350 -0.01419 0.83058 D19 0.00000 -0.01475 0.00000 -0.00698 -0.00689 -0.00689 D20 3.14159 -0.01381 0.00000 -0.00818 -0.00743 3.13416 D21 -2.29682 -0.02161 0.00000 -0.00702 -0.00757 -2.30439 D22 1.21955 -0.01386 0.00000 -0.00467 -0.00504 1.21451 D23 -1.92204 -0.01292 0.00000 -0.00587 -0.00557 -1.92761 D24 -2.07753 0.02209 0.00000 0.01588 0.01622 -2.06131 D25 1.90928 0.00355 0.00000 0.00409 0.00388 1.91315 D26 -2.07753 0.02209 0.00000 0.01588 0.01622 -2.06131 D27 1.90928 0.00355 0.00000 0.00409 0.00388 1.91315 D28 0.52360 -0.03167 0.00000 -0.01683 -0.01645 0.50715 D29 -2.61799 -0.03475 0.00000 -0.02332 -0.02308 -2.64107 D30 -1.57080 -0.01829 0.00000 -0.00956 -0.00942 -1.58022 D31 1.57080 -0.02136 0.00000 -0.01605 -0.01605 1.55474 D32 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543 D33 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280 D34 0.84478 -0.02469 0.00000 -0.01350 -0.01419 0.83058 D35 -3.14159 -0.01783 0.00000 -0.01347 -0.01351 3.12808 D36 0.00000 -0.01689 0.00000 -0.01467 -0.01405 -0.01405 D37 -2.29682 -0.02161 0.00000 -0.00702 -0.00757 -2.30439 D38 0.00000 -0.01475 0.00000 -0.00698 -0.00689 -0.00689 D39 -3.14159 -0.01381 0.00000 -0.00818 -0.00743 3.13417 D40 1.21955 -0.01386 0.00000 -0.00467 -0.00504 1.21451 D41 -1.92204 -0.01292 0.00000 -0.00587 -0.00557 -1.92761 Item Value Threshold Converged? Maximum Force 0.395529 0.000450 NO RMS Force 0.064233 0.000300 NO Maximum Displacement 0.095653 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.579152D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999110 0.960159 -0.084158 2 1 0 -1.572636 1.643338 0.626507 3 1 0 -1.724199 1.259557 -1.078662 4 6 0 -1.452084 -0.451614 0.203490 5 6 0 -2.208790 -1.546077 -0.075473 6 1 0 -0.472787 -0.571955 0.617812 7 1 0 -1.836196 -2.533228 0.107948 8 1 0 -3.213195 -1.414468 -0.493012 9 6 0 -3.544131 0.979367 0.023781 10 1 0 -3.819092 0.678510 1.017831 11 1 0 -3.913392 1.970002 -0.165814 12 6 0 -4.172310 0.016946 -1.002970 13 6 0 -3.490758 -1.087285 -1.408477 14 1 0 -5.148985 0.213991 -1.393414 15 1 0 -3.920460 -1.770895 -2.112017 16 1 0 -2.488390 -1.278464 -1.009480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074085 0.000000 3 H 1.074362 1.754383 0.000000 4 C 1.541130 2.140630 2.155474 0.000000 5 C 2.515007 3.327136 3.018742 1.359513 0.000000 6 H 2.273719 2.473311 2.792579 1.070125 2.107905 7 H 3.502456 4.216879 3.975652 2.118912 1.070951 8 H 2.698151 3.646222 3.116169 2.124551 1.095669 9 C 1.548906 2.165855 2.146169 2.540997 2.858471 10 H 2.146169 2.476003 3.020179 2.746464 2.955872 11 H 2.165855 2.492714 2.476003 3.472557 3.908535 12 C 2.540997 3.472557 2.746464 3.012429 2.675576 13 C 2.858471 3.908535 2.955872 2.675576 1.905475 14 H 3.491795 4.348952 3.594641 4.081692 3.671452 15 H 3.906719 4.966767 3.882657 3.632486 2.669807 16 H 2.471243 3.471596 2.651476 1.796916 1.011021 6 7 8 9 10 6 H 0.000000 7 H 2.442424 0.000000 8 H 3.074670 1.873206 0.000000 9 C 3.491794 3.906718 2.471243 0.000000 10 H 3.594640 3.882657 2.651475 1.074362 0.000000 11 H 4.348952 4.966767 3.471596 1.074085 1.754383 12 C 4.081692 3.632486 1.796916 1.541130 2.155474 13 C 3.671452 2.669808 1.011022 2.515007 3.018742 14 H 5.150687 4.558056 2.685123 2.273719 2.792578 15 H 4.558056 3.139037 1.802343 3.502456 3.975652 16 H 2.685123 1.802342 0.900321 2.698151 3.116168 11 12 13 14 15 11 H 0.000000 12 C 2.140630 0.000000 13 C 3.327136 1.359513 0.000000 14 H 2.473311 1.070125 2.107905 0.000000 15 H 4.216879 2.118912 1.070951 2.442424 0.000000 16 H 3.646222 2.124551 1.095669 3.074670 1.873206 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 0.673588 1.211540 -0.382174 2 1 0 1.239665 2.088530 -0.128985 3 1 0 0.466190 1.210777 -1.436328 4 6 0 1.506136 -0.032411 -0.015389 5 6 0 0.885069 -1.184409 0.352647 6 1 0 2.574735 0.007778 -0.055992 7 1 0 1.451062 -2.059799 0.598168 8 1 0 -0.209190 -1.215619 0.398604 9 6 0 -0.673587 1.211541 0.382174 10 1 0 -0.466189 1.210777 1.436328 11 1 0 -1.239664 2.088531 0.128985 12 6 0 -1.506136 -0.032410 0.015389 13 6 0 -0.885070 -1.184408 -0.352647 14 1 0 -2.574734 0.007779 0.055992 15 1 0 -1.451064 -2.059798 -0.598168 16 1 0 0.209189 -1.215620 -0.398602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8625706 4.3158656 2.5580693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 240.0058811474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.171695493 A.U. after 14 cycles Convg = 0.8031D-08 -V/T = 1.9940 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 0.002677809 -0.023956783 0.015299849 2 1 0.004928370 0.007274267 0.002137780 3 1 0.003740917 0.001845445 -0.008629942 4 6 -0.017892925 -0.001095999 0.014055336 5 6 0.172038016 -0.079432519 0.347094004 6 1 0.007447781 0.002389026 -0.011716183 7 1 0.004772521 -0.005279074 -0.004610330 8 1 -0.018222623 -0.103640644 0.277402655 9 6 -0.003867043 -0.010835355 -0.026130882 10 1 -0.003785328 -0.003144518 0.008225526 11 1 -0.004423579 0.007493742 0.002459604 12 6 0.018059087 0.005955220 -0.012542626 13 6 -0.169889879 0.142270207 -0.327531184 14 1 -0.007510275 -0.004217185 0.011147076 15 1 -0.005180388 -0.006652964 0.000895775 16 1 0.017107540 0.071027134 -0.287556459 ------------------------------------------------------------------- Cartesian Forces: Max 0.347094004 RMS 0.101280244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294448641 RMS 0.048500247 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-01 DEPred=-1.58D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2683D-01 Trust test= 1.02D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04185746 RMS(Int)= 0.02649751 Iteration 2 RMS(Cart)= 0.02340429 RMS(Int)= 0.00272065 Iteration 3 RMS(Cart)= 0.00069020 RMS(Int)= 0.00253526 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00253526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R2 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R3 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R4 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179 R5 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R6 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R7 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R8 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R9 1.91055 0.29445 0.38439 0.00000 0.38098 2.29153 R10 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R11 1.70136 0.10009 0.17455 0.00000 0.19030 1.89166 R12 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R13 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R14 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R15 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R16 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R17 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R18 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 A1 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A2 1.89467 -0.02356 -0.03194 0.00000 -0.03235 1.86232 A3 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A4 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A5 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A6 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A7 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A8 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A9 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A10 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A11 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A12 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A13 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A14 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A15 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322 A16 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A17 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A18 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A19 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A20 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A21 1.89467 -0.02356 -0.03194 0.00000 -0.03235 1.86232 A22 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A23 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A24 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A25 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A26 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A27 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A28 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A29 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A30 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322 D1 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140 D2 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086 D3 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823 D4 1.55474 -0.01874 -0.03210 0.00000 -0.03205 1.52269 D5 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47662 D6 -2.64107 -0.02679 -0.04616 0.00000 -0.04457 -2.68565 D7 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701 D8 1.03558 -0.01220 -0.02324 0.00000 -0.02390 1.01168 D9 3.12878 -0.01862 -0.02562 0.00000 -0.02467 3.10411 D10 3.14009 -0.00324 -0.00300 0.00000 -0.00262 3.13748 D11 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701 D12 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542 D13 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542 D14 3.12878 -0.01862 -0.02563 0.00000 -0.02467 3.10411 D15 -1.06120 -0.02504 -0.02801 0.00000 -0.02544 -1.08664 D16 3.12808 -0.01363 -0.02703 0.00000 -0.02719 3.10089 D17 -0.01405 -0.00243 -0.02810 0.00000 -0.02477 -0.03882 D18 0.83058 -0.02672 -0.02839 0.00000 -0.03176 0.79882 D19 -0.00689 -0.01070 -0.01378 0.00000 -0.01322 -0.02010 D20 3.13416 0.00050 -0.01486 0.00000 -0.01080 3.12336 D21 -2.30439 -0.02379 -0.01514 0.00000 -0.01779 -2.32218 D22 1.21451 -0.01728 -0.01007 0.00000 -0.01191 1.20261 D23 -1.92761 -0.00622 -0.01114 0.00000 -0.00956 -1.93718 D24 -2.06131 0.01783 0.03243 0.00000 0.03425 -2.02706 D25 1.91315 0.00308 0.00775 0.00000 0.00680 1.91995 D26 -2.06131 0.01783 0.03243 0.00000 0.03425 -2.02706 D27 1.91315 0.00308 0.00775 0.00000 0.00680 1.91995 D28 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47661 D29 -2.64107 -0.02679 -0.04616 0.00000 -0.04458 -2.68565 D30 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823 D31 1.55474 -0.01874 -0.03210 0.00000 -0.03206 1.52269 D32 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140 D33 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086 D34 0.83058 -0.02672 -0.02839 0.00000 -0.03176 0.79882 D35 3.12808 -0.01363 -0.02703 0.00000 -0.02719 3.10089 D36 -0.01405 -0.00243 -0.02810 0.00000 -0.02477 -0.03882 D37 -2.30439 -0.02379 -0.01514 0.00000 -0.01779 -2.32218 D38 -0.00689 -0.01070 -0.01378 0.00000 -0.01322 -0.02010 D39 3.13417 0.00050 -0.01486 0.00000 -0.01080 3.12337 D40 1.21451 -0.01728 -0.01007 0.00000 -0.01191 1.20261 D41 -1.92761 -0.00622 -0.01114 0.00000 -0.00956 -1.93718 Item Value Threshold Converged? Maximum Force 0.294449 0.000450 NO RMS Force 0.048500 0.000300 NO Maximum Displacement 0.184004 0.001800 NO RMS Displacement 0.062997 0.001200 NO Predicted change in Energy=-1.856079D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989146 0.941546 -0.064639 2 1 0 -1.557732 1.630649 0.649711 3 1 0 -1.716320 1.242536 -1.068655 4 6 0 -1.401002 -0.450079 0.250588 5 6 0 -2.131344 -1.579572 0.002122 6 1 0 -0.410711 -0.535954 0.647638 7 1 0 -1.746945 -2.566657 0.172161 8 1 0 -3.194947 -1.459799 -0.405553 9 6 0 -3.554855 0.975766 -0.002653 10 1 0 -3.827819 0.670694 1.000092 11 1 0 -3.928605 1.973664 -0.191828 12 6 0 -4.222274 0.048091 -1.039895 13 6 0 -3.568620 -1.065978 -1.489866 14 1 0 -5.208110 0.264337 -1.396360 15 1 0 -4.010358 -1.756387 -2.182120 16 1 0 -2.507726 -1.264971 -1.106851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082255 0.000000 3 H 1.083087 1.768775 0.000000 4 C 1.543341 2.124451 2.169049 0.000000 5 C 2.526007 3.324743 3.046818 1.367804 0.000000 6 H 2.276357 2.451496 2.795230 1.070374 2.113388 7 H 3.524517 4.228620 4.006309 2.146096 1.072852 8 H 2.708622 3.653070 3.150977 2.160623 1.145336 9 C 1.567309 2.200670 2.141900 2.595428 2.925092 10 H 2.141900 2.489493 3.010838 2.776208 2.989593 11 H 2.200670 2.539071 2.489493 3.529737 3.986634 12 C 2.595429 3.529737 2.776208 3.142149 2.847293 13 C 2.925092 3.986634 2.989594 2.847293 2.134378 14 H 3.548778 4.402098 3.640997 4.209144 3.849966 15 H 3.980938 5.050411 3.936490 3.799111 2.886671 16 H 2.494763 3.517472 2.629709 1.931716 1.212625 6 7 8 9 10 6 H 0.000000 7 H 2.476964 0.000000 8 H 3.116837 1.911962 0.000000 9 C 3.548777 3.980937 2.494763 0.000000 10 H 3.640996 3.936489 2.629708 1.083087 0.000000 11 H 4.402098 5.050410 3.517471 1.082255 1.768775 12 C 4.209144 3.799111 1.931715 1.543341 2.169049 13 C 3.849967 2.886671 1.212626 2.526007 3.046819 14 H 5.275740 4.738612 2.829694 2.276357 2.795230 15 H 4.738613 3.364850 1.977132 3.524517 4.006309 16 H 2.829694 1.977130 1.001024 2.708622 3.150976 11 12 13 14 15 11 H 0.000000 12 C 2.124451 0.000000 13 C 3.324743 1.367804 0.000000 14 H 2.451496 1.070374 2.113388 0.000000 15 H 4.228620 2.146096 1.072852 2.476964 0.000000 16 H 3.653070 2.160623 1.145336 3.116837 1.911962 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 0.684281 1.200098 -0.381937 2 1 0 1.261416 2.083996 -0.143367 3 1 0 0.444787 1.197959 -1.438211 4 6 0 1.570658 -0.015092 -0.036178 5 6 0 1.001122 -1.190599 0.369657 6 1 0 2.634593 0.053214 -0.131451 7 1 0 1.577694 -2.069516 0.584322 8 1 0 -0.138023 -1.232104 0.481106 9 6 0 -0.684279 1.200098 0.381937 10 1 0 -0.444786 1.197959 1.438211 11 1 0 -1.261414 2.083997 0.143367 12 6 0 -1.570658 -0.015091 0.036178 13 6 0 -1.001123 -1.190598 -0.369657 14 1 0 -2.634593 0.053217 0.131452 15 1 0 -1.577696 -2.069515 -0.584322 16 1 0 0.138022 -1.232105 -0.481104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8526289 3.9066603 2.4170213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 234.1785158369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.377153502 A.U. after 14 cycles Convg = 0.3391D-08 -V/T = 1.9982 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 -0.000998506 -0.014045413 0.005282644 2 1 -0.002584636 0.006166287 -0.002150390 3 1 0.006524751 -0.000283884 -0.001705122 4 6 -0.036159664 -0.027672562 -0.002508508 5 6 0.083266593 -0.016874110 0.189491703 6 1 0.006528568 0.004949378 -0.008728939 7 1 0.007315409 -0.001584531 0.001345412 8 1 0.031247681 -0.062667156 0.168339411 9 6 0.000224335 -0.008603220 -0.012333303 10 1 -0.006561598 -0.000793760 0.001369648 11 1 0.002921359 0.003684560 0.005217027 12 6 0.034311304 -0.026402611 -0.014325517 13 6 -0.080467450 0.098766013 -0.163997838 14 1 -0.006375711 -0.000477639 0.010121011 15 1 -0.007372420 -0.000083153 -0.001864606 16 1 -0.031820016 0.045921802 -0.173552634 ------------------------------------------------------------------- Cartesian Forces: Max 0.189491703 RMS 0.057361678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165770198 RMS 0.027391722 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68283. Iteration 1 RMS(Cart)= 0.05669981 RMS(Int)= 0.06509160 Iteration 2 RMS(Cart)= 0.02998952 RMS(Int)= 0.02971957 Iteration 3 RMS(Cart)= 0.02737478 RMS(Int)= 0.00517523 Iteration 4 RMS(Cart)= 0.00079367 RMS(Int)= 0.00507692 Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00507692 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00507692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R2 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R3 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R4 2.96179 -0.00271 0.05852 0.00000 0.06240 3.02419 R5 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R6 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R7 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R8 2.16437 0.00331 0.15795 0.00000 0.15426 2.31864 R9 2.29153 0.16577 0.64112 0.00000 0.63324 2.92476 R10 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R11 1.89166 0.05497 0.32024 0.00000 0.34788 2.23954 R12 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R13 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R14 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R15 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R16 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R17 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R18 2.16437 0.00331 0.15795 0.00000 0.15426 2.31864 A1 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A2 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A3 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A4 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A5 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A6 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A7 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A8 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09777 A9 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A10 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A11 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A12 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A13 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A14 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A15 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285 A16 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A17 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A18 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A19 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A20 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A21 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A22 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A23 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09777 A24 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A25 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66869 A26 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A27 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A28 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A29 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A30 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285 D1 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771 D2 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011 D3 -1.59823 -0.01047 -0.03032 0.00000 -0.02793 -1.62616 D4 1.52269 -0.01233 -0.05394 0.00000 -0.05349 1.46920 D5 0.47662 -0.01170 -0.05138 0.00000 -0.04425 0.43236 D6 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75545 D7 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962 D8 1.01168 -0.00885 -0.04022 0.00000 -0.04197 0.96971 D9 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523 D10 3.13748 -0.00343 -0.00441 0.00000 -0.00325 3.13423 D11 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962 D12 1.02542 -0.00778 -0.02361 0.00000 -0.01952 1.00589 D13 1.02542 -0.00778 -0.02361 0.00000 -0.01953 1.00589 D14 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523 D15 -1.08664 -0.01213 -0.04281 0.00000 -0.03580 -1.12244 D16 3.10089 -0.00741 -0.04576 0.00000 -0.04592 3.05498 D17 -0.03882 0.00055 -0.04169 0.00000 -0.03416 -0.07298 D18 0.79882 -0.01659 -0.05345 0.00000 -0.05913 0.73969 D19 -0.02010 -0.00541 -0.02224 0.00000 -0.02065 -0.04076 D20 3.12336 0.00254 -0.01817 0.00000 -0.00889 3.11447 D21 -2.32218 -0.01460 -0.02993 0.00000 -0.03387 -2.35605 D22 1.20261 -0.01214 -0.02004 0.00000 -0.02354 1.17907 D23 -1.93718 -0.00448 -0.01609 0.00000 -0.01280 -1.94998 D24 -2.02706 0.00834 0.05764 0.00000 0.06156 -1.96550 D25 1.91995 0.00346 0.01144 0.00000 0.01037 1.93032 D26 -2.02706 0.00834 0.05764 0.00000 0.06156 -1.96550 D27 1.91995 0.00346 0.01144 0.00000 0.01037 1.93032 D28 0.47661 -0.01170 -0.05138 0.00000 -0.04425 0.43236 D29 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75546 D30 -1.59823 -0.01047 -0.03032 0.00000 -0.02793 -1.62616 D31 1.52269 -0.01233 -0.05394 0.00000 -0.05349 1.46920 D32 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771 D33 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011 D34 0.79882 -0.01659 -0.05345 0.00000 -0.05913 0.73969 D35 3.10089 -0.00741 -0.04576 0.00000 -0.04592 3.05498 D36 -0.03882 0.00055 -0.04169 0.00000 -0.03416 -0.07298 D37 -2.32218 -0.01460 -0.02993 0.00000 -0.03387 -2.35605 D38 -0.02010 -0.00541 -0.02224 0.00000 -0.02065 -0.04076 D39 3.12337 0.00254 -0.01817 0.00000 -0.00889 3.11447 D40 1.20261 -0.01214 -0.02004 0.00000 -0.02354 1.17907 D41 -1.93718 -0.00448 -0.01609 0.00000 -0.01280 -1.94998 Item Value Threshold Converged? Maximum Force 0.165770 0.000450 NO RMS Force 0.027392 0.000300 NO Maximum Displacement 0.301586 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-6.331107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973292 0.904732 -0.029947 2 1 0 -1.537929 1.604139 0.692905 3 1 0 -1.700351 1.208491 -1.048931 4 6 0 -1.311842 -0.446373 0.331591 5 6 0 -1.989662 -1.631746 0.127945 6 1 0 -0.307703 -0.472184 0.702586 7 1 0 -1.588258 -2.619042 0.276303 8 1 0 -3.145970 -1.532077 -0.270141 9 6 0 -3.572294 0.966187 -0.051788 10 1 0 -3.845492 0.654909 0.964855 11 1 0 -3.949179 1.977614 -0.242046 12 6 0 -4.309444 0.102615 -1.102770 13 6 0 -3.710810 -1.028670 -1.620316 14 1 0 -5.305864 0.354283 -1.403454 15 1 0 -4.169950 -1.730486 -2.294507 16 1 0 -2.558474 -1.244509 -1.258394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096004 0.000000 3 H 1.097768 1.793575 0.000000 4 C 1.547162 2.094340 2.189830 0.000000 5 C 2.541440 3.315749 3.087991 1.380587 0.000000 6 H 2.281817 2.413434 2.798562 1.070794 2.122212 7 H 3.557952 4.243977 4.052015 2.190880 1.076052 8 H 2.714941 3.653642 3.194846 2.214692 1.226969 9 C 1.600331 2.258360 2.134754 2.692943 3.047340 10 H 2.134754 2.509949 2.993897 2.834294 3.061587 11 H 2.258360 2.612996 2.509949 3.627715 4.123601 12 C 2.692944 3.627715 2.834295 3.368144 3.147071 13 C 3.047341 4.123601 3.061588 3.147072 2.526355 14 H 3.646306 4.489342 3.722241 4.427599 4.157726 15 H 4.110707 5.193447 4.035836 4.088291 3.260626 16 H 2.543768 3.600538 2.607194 2.172364 1.547719 6 7 8 9 10 6 H 0.000000 7 H 2.535851 0.000000 8 H 3.182032 1.976502 0.000000 9 C 3.646305 4.110707 2.543767 0.000000 10 H 3.722240 4.035835 2.607192 1.097768 0.000000 11 H 4.489342 5.193446 3.600537 1.096004 1.793575 12 C 4.427599 4.088290 2.172363 1.547162 2.189830 13 C 4.157727 3.260626 1.547720 2.541440 3.087991 14 H 5.486352 5.048053 3.083487 2.281817 2.798562 15 H 5.048054 3.750165 2.277270 3.557952 4.052015 16 H 3.083488 2.277269 1.185112 2.714941 3.194846 11 12 13 14 15 11 H 0.000000 12 C 2.094340 0.000000 13 C 3.315749 1.380587 0.000000 14 H 2.413434 1.070794 2.122212 0.000000 15 H 4.243977 2.190880 1.076052 2.535851 0.000000 16 H 3.653642 2.214691 1.226970 3.182032 1.976502 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 0.706637 1.176135 -0.375406 2 1 0 1.297331 2.072521 -0.154501 3 1 0 0.423088 1.172196 -1.435915 4 6 0 1.682702 0.015762 -0.067928 5 6 0 1.203731 -1.198043 0.382944 6 1 0 2.732340 0.134099 -0.243583 7 1 0 1.792331 -2.083048 0.550887 8 1 0 -0.003670 -1.258909 0.592545 9 6 0 -0.706636 1.176136 0.375406 10 1 0 -0.423086 1.172196 1.435915 11 1 0 -1.297329 2.072522 0.154501 12 6 0 -1.682701 0.015764 0.067928 13 6 0 -1.203733 -1.198042 -0.382945 14 1 0 -2.732340 0.134102 0.243584 15 1 0 -1.792334 -2.083046 -0.550887 16 1 0 0.003668 -1.258909 -0.592544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8732404 3.3107621 2.1872608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 225.9026224556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.522131571 A.U. after 13 cycles Convg = 0.5154D-08 -V/T = 2.0032 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 -0.000220715 0.000143649 -0.009635917 2 1 -0.013503409 0.005454111 -0.009458857 3 1 0.010306477 -0.003109230 0.008978054 4 6 -0.054514910 -0.055521742 -0.018872986 5 6 -0.010223582 0.037574537 0.059797221 6 1 0.004165089 0.006910814 -0.005289825 7 1 0.005483657 0.004029314 0.004558835 8 1 0.077141299 -0.036312386 0.099037330 9 6 0.000042410 -0.005359338 0.008012266 10 1 -0.010304137 0.003178432 -0.008956496 11 1 0.013630925 -0.001724062 0.010620045 12 6 0.050576470 -0.059698159 -0.016995879 13 6 0.013700026 0.064130603 -0.028135446 14 1 -0.003828495 0.002936271 0.008355271 15 1 -0.005132770 0.006235843 -0.001363234 16 1 -0.077318334 0.031131346 -0.100650382 ------------------------------------------------------------------- Cartesian Forces: Max 0.100650382 RMS 0.034959321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066718866 RMS 0.018452253 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00041. Iteration 1 RMS(Cart)= 0.05704077 RMS(Int)= 0.06446747 Iteration 2 RMS(Cart)= 0.03099435 RMS(Int)= 0.02750077 Iteration 3 RMS(Cart)= 0.02678216 RMS(Int)= 0.00424242 Iteration 4 RMS(Cart)= 0.00057195 RMS(Int)= 0.00418655 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418655 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R2 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R3 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R4 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138 R5 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63042 R6 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R7 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R8 2.31864 -0.06672 0.15433 0.00000 0.15236 2.47099 R9 2.92476 0.06670 0.63350 0.00000 0.62775 3.55251 R10 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251 R11 2.23954 0.02748 0.34802 0.00000 0.36572 2.60525 R12 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R13 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R14 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R15 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63042 R16 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R17 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R18 2.31864 -0.06672 0.15433 0.00000 0.15236 2.47099 A1 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A2 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A3 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A4 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A5 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A6 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A7 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A8 2.09777 -0.01520 0.00259 0.00000 0.00460 2.10237 A9 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A10 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148 A11 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502 A12 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A13 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A14 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A15 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115 A16 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A17 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A18 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A19 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A20 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A21 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A22 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A23 2.09777 -0.01520 0.00259 0.00000 0.00460 2.10237 A24 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A25 1.66869 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A26 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A27 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148 A28 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502 A29 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A30 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115 D1 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740 D2 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795 D3 -1.62616 -0.00727 -0.02794 0.00000 -0.02507 -1.65124 D4 1.46920 -0.00719 -0.05351 0.00000 -0.05261 1.41659 D5 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39667 D6 -2.75545 -0.00231 -0.06983 0.00000 -0.06324 -2.81869 D7 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251 D8 0.96971 -0.00657 -0.04199 0.00000 -0.04377 0.92594 D9 3.06523 -0.00497 -0.03890 0.00000 -0.03584 3.02939 D10 3.13423 -0.00364 -0.00325 0.00000 -0.00199 3.13223 D11 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251 D12 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095 D13 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095 D14 3.06523 -0.00497 -0.03890 0.00000 -0.03584 3.02939 D15 -1.12244 -0.00338 -0.03582 0.00000 -0.02790 -1.15034 D16 3.05498 -0.00261 -0.04594 0.00000 -0.04604 3.00894 D17 -0.07298 -0.00059 -0.03417 0.00000 -0.02777 -0.10075 D18 0.73969 -0.00539 -0.05916 0.00000 -0.06143 0.67826 D19 -0.04076 -0.00228 -0.02066 0.00000 -0.01907 -0.05983 D20 3.11447 -0.00025 -0.00890 0.00000 -0.00080 3.11367 D21 -2.35605 -0.00506 -0.03389 0.00000 -0.03446 -2.39050 D22 1.17907 -0.00749 -0.02355 0.00000 -0.02597 1.15310 D23 -1.94998 -0.00557 -0.01280 0.00000 -0.01063 -1.96061 D24 -1.96550 -0.00045 0.06158 0.00000 0.06433 -1.90117 D25 1.93032 0.00356 0.01037 0.00000 0.01069 1.94101 D26 -1.96550 -0.00045 0.06158 0.00000 0.06433 -1.90118 D27 1.93032 0.00356 0.01037 0.00000 0.01069 1.94101 D28 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39666 D29 -2.75546 -0.00231 -0.06984 0.00000 -0.06324 -2.81869 D30 -1.62616 -0.00727 -0.02794 0.00000 -0.02507 -1.65124 D31 1.46920 -0.00719 -0.05351 0.00000 -0.05261 1.41659 D32 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740 D33 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795 D34 0.73969 -0.00539 -0.05916 0.00000 -0.06143 0.67826 D35 3.05498 -0.00261 -0.04594 0.00000 -0.04604 3.00894 D36 -0.07298 -0.00059 -0.03417 0.00000 -0.02777 -0.10075 D37 -2.35605 -0.00506 -0.03389 0.00000 -0.03446 -2.39050 D38 -0.04076 -0.00228 -0.02066 0.00000 -0.01907 -0.05983 D39 3.11447 -0.00025 -0.00890 0.00000 -0.00080 3.11367 D40 1.17907 -0.00749 -0.02355 0.00000 -0.02597 1.15310 D41 -1.94998 -0.00557 -0.01280 0.00000 -0.01063 -1.96061 Item Value Threshold Converged? Maximum Force 0.066719 0.000450 NO RMS Force 0.018452 0.000300 NO Maximum Displacement 0.315719 0.001800 NO RMS Displacement 0.108751 0.001200 NO Predicted change in Energy=-2.034010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959070 0.860255 0.006121 2 1 0 -1.524538 1.570683 0.739632 3 1 0 -1.682447 1.166981 -1.026816 4 6 0 -1.220333 -0.441210 0.414878 5 6 0 -1.836631 -1.678302 0.249547 6 1 0 -0.208049 -0.404413 0.763341 7 1 0 -1.421809 -2.666347 0.377914 8 1 0 -3.079788 -1.598040 -0.147843 9 6 0 -3.588556 0.950991 -0.106433 10 1 0 -3.865513 0.634468 0.923454 11 1 0 -3.963719 1.977463 -0.299235 12 6 0 -4.398823 0.159776 -1.166655 13 6 0 -3.864058 -0.988433 -1.743886 14 1 0 -5.399909 0.450599 -1.413127 15 1 0 -4.337022 -1.701365 -2.401779 16 1 0 -2.626251 -1.225224 -1.395224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109759 0.000000 3 H 1.112456 1.818859 0.000000 4 C 1.551330 2.060515 2.208690 0.000000 5 C 2.553139 3.300529 3.122261 1.391961 0.000000 6 H 2.288852 2.373755 2.801391 1.071214 2.130506 7 H 3.586614 4.253683 4.090918 2.234546 1.079254 8 H 2.706091 3.639673 3.220326 2.261080 1.307593 9 C 1.635887 2.315170 2.127677 2.796152 3.179488 10 H 2.127676 2.527934 2.975382 2.900467 3.149511 11 H 2.315170 2.682222 2.527935 3.726406 4.265007 12 C 2.796153 3.726406 2.900469 3.600727 3.456731 13 C 3.179489 4.265008 3.149512 3.456733 2.925775 14 H 3.744523 4.572467 3.805518 4.648202 4.471427 15 H 4.244353 5.337118 4.143030 4.385806 3.644450 16 H 2.599639 3.686256 2.597911 2.422345 1.879908 6 7 8 9 10 6 H 0.000000 7 H 2.595787 0.000000 8 H 3.240661 2.041224 0.000000 9 C 3.744523 4.244352 2.599638 0.000000 10 H 3.805516 4.143029 2.597909 1.112456 0.000000 11 H 4.572467 5.337116 3.686255 1.109759 1.818859 12 C 4.648202 4.385805 2.422344 1.551330 2.208689 13 C 4.471428 3.644450 1.879908 2.553139 3.122261 14 H 5.694161 5.361760 3.343775 2.288852 2.801391 15 H 5.361761 4.142023 2.582933 3.586615 4.090918 16 H 3.343776 2.582932 1.378640 2.706091 3.220325 11 12 13 14 15 11 H 0.000000 12 C 2.060514 0.000000 13 C 3.300529 1.391961 0.000000 14 H 2.373755 1.071214 2.130506 0.000000 15 H 4.253683 2.234546 1.079254 2.595787 0.000000 16 H 3.639673 2.261080 1.307594 3.240661 2.041225 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 0.733568 1.145287 -0.361817 2 1 0 1.332609 2.055331 -0.150781 3 1 0 0.416637 1.140155 -1.428160 4 6 0 1.797898 0.048835 -0.094201 5 6 0 1.412120 -1.200936 0.382039 6 1 0 2.827118 0.220490 -0.336562 7 1 0 2.007124 -2.092157 0.510425 8 1 0 0.140381 -1.282948 0.674874 9 6 0 -0.733566 1.145288 0.361817 10 1 0 -0.416634 1.140155 1.428159 11 1 0 -1.332607 2.055331 0.150781 12 6 0 -1.797897 0.048836 0.094201 13 6 0 -1.412122 -1.200935 -0.382039 14 1 0 -2.827117 0.220492 0.336563 15 1 0 -2.007127 -2.092155 -0.510425 16 1 0 -0.140382 -1.282948 -0.674874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9449435 2.8196107 1.9734738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.9710551749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.545383618 A.U. after 13 cycles Convg = 0.3736D-08 -V/T = 2.0062 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 0.005462475 0.014039220 -0.023502116 2 1 -0.023102554 0.005642281 -0.016765893 3 1 0.013695922 -0.005427248 0.018669861 4 6 -0.064997398 -0.079139742 -0.027686285 5 6 -0.049870724 0.064476096 0.007695151 6 1 0.002254048 0.008667759 -0.003310758 7 1 0.003652897 0.008788808 0.005847956 8 1 0.095091142 -0.023804845 0.062715448 9 6 -0.005032345 -0.001454422 0.027419886 10 1 -0.013642865 0.006980788 -0.018186210 11 1 0.023079754 -0.006310203 0.016557958 12 6 0.059395424 -0.084746746 -0.023332860 13 6 0.053927904 0.054216191 0.029254804 14 1 -0.001773788 0.005382528 0.007684694 15 1 -0.002984602 0.010762080 0.000238381 16 1 -0.095155292 0.021927456 -0.063300016 ------------------------------------------------------------------- Cartesian Forces: Max 0.095155292 RMS 0.037587380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096592127 RMS 0.021470026 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00868 0.01387 0.01492 0.02069 Eigenvalues --- 0.02847 0.02961 0.03317 0.03548 0.03674 Eigenvalues --- 0.04311 0.05170 0.05443 0.06562 0.10530 Eigenvalues --- 0.10606 0.11515 0.12675 0.13082 0.13894 Eigenvalues --- 0.15749 0.15917 0.15975 0.18009 0.19290 Eigenvalues --- 0.22272 0.26783 0.27388 0.28109 0.29271 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.39316 0.50722 Eigenvalues --- 0.52453 0.53542 RFO step: Lambda=-8.37922840D-02 EMin= 4.60848451D-03 Quartic linear search produced a step of -0.20607. Iteration 1 RMS(Cart)= 0.06050360 RMS(Int)= 0.00216084 Iteration 2 RMS(Cart)= 0.00201244 RMS(Int)= 0.00105095 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00105095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R2 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R3 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90037 R4 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897 R5 2.63042 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R6 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R7 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R8 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26672 R9 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55352 R10 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55352 R11 2.60525 0.01809 -0.07536 0.09229 0.01850 2.62376 R12 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R13 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R14 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90037 R15 2.63042 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R16 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R17 2.03949 -0.00595 -0.00125 -0.00877 -0.01001 2.02948 R18 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26672 A1 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A2 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A3 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A4 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A5 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A6 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205 A7 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A8 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A9 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A10 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A11 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A12 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A13 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A14 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A15 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30287 A16 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A17 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A18 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205 A19 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A20 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A21 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A22 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A23 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A24 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A25 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A26 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A27 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A28 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A29 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A30 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30287 D1 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55488 D2 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64514 D3 -1.65124 -0.00727 0.00517 -0.04845 -0.04432 -1.69556 D4 1.41659 -0.00565 0.01084 -0.03893 -0.02898 1.38761 D5 0.39667 0.00143 0.00736 0.00682 0.01392 0.41058 D6 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944 D7 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631 D8 0.92594 -0.00653 0.00902 -0.04125 -0.03518 0.89076 D9 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798 D10 3.13223 -0.00341 0.00041 -0.01250 -0.01242 3.11981 D11 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631 D12 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97091 D13 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97091 D14 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798 D15 -1.15034 -0.00150 0.00575 -0.03449 -0.02764 -1.17798 D16 3.00894 -0.00067 0.00949 0.00412 0.01425 3.02319 D17 -0.10075 -0.00086 0.00572 0.01844 0.02430 -0.07645 D18 0.67826 -0.00226 0.01266 0.00426 0.01584 0.69410 D19 -0.05983 -0.00147 0.00393 -0.00234 0.00140 -0.05843 D20 3.11367 -0.00166 0.00017 0.01198 0.01146 3.12512 D21 -2.39050 -0.00305 0.00710 -0.00220 0.00299 -2.38751 D22 1.15310 -0.00698 0.00535 -0.05346 -0.04768 1.10542 D23 -1.96061 -0.00698 0.00219 -0.04046 -0.03786 -1.99846 D24 -1.90117 -0.00205 -0.01326 0.01647 0.00413 -1.89704 D25 1.94101 0.00391 -0.00220 0.03776 0.03610 1.97711 D26 -1.90118 -0.00205 -0.01326 0.01647 0.00413 -1.89704 D27 1.94101 0.00391 -0.00220 0.03776 0.03610 1.97711 D28 0.39666 0.00143 0.00736 0.00682 0.01392 0.41058 D29 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944 D30 -1.65124 -0.00727 0.00517 -0.04845 -0.04432 -1.69556 D31 1.41659 -0.00565 0.01084 -0.03893 -0.02898 1.38761 D32 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55487 D33 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64514 D34 0.67826 -0.00226 0.01266 0.00426 0.01584 0.69410 D35 3.00894 -0.00067 0.00949 0.00412 0.01425 3.02319 D36 -0.10075 -0.00086 0.00572 0.01844 0.02430 -0.07645 D37 -2.39050 -0.00305 0.00710 -0.00220 0.00299 -2.38751 D38 -0.05983 -0.00147 0.00393 -0.00234 0.00140 -0.05843 D39 3.11367 -0.00166 0.00017 0.01198 0.01146 3.12513 D40 1.15310 -0.00698 0.00535 -0.05346 -0.04768 1.10542 D41 -1.96061 -0.00698 0.00219 -0.04046 -0.03786 -1.99846 Item Value Threshold Converged? Maximum Force 0.096592 0.000450 NO RMS Force 0.021470 0.000300 NO Maximum Displacement 0.162462 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-5.323080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979161 0.856636 -0.034977 2 1 0 -1.601730 1.597312 0.674047 3 1 0 -1.658338 1.147242 -1.042547 4 6 0 -1.306304 -0.463617 0.364811 5 6 0 -1.895505 -1.648758 0.246305 6 1 0 -0.290370 -0.407017 0.705236 7 1 0 -1.461641 -2.617900 0.407264 8 1 0 -3.034526 -1.587739 -0.124766 9 6 0 -3.569530 0.923466 -0.075031 10 1 0 -3.891105 0.610836 0.925684 11 1 0 -3.886305 1.957342 -0.231624 12 6 0 -4.315400 0.107632 -1.139796 13 6 0 -3.803533 -0.969670 -1.725605 14 1 0 -5.319051 0.410390 -1.368350 15 1 0 -4.293689 -1.647410 -2.399249 16 1 0 -2.670328 -1.200861 -1.407509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092597 0.000000 3 H 1.096621 1.775517 0.000000 4 C 1.534807 2.104835 2.167822 0.000000 5 C 2.522521 3.287284 3.087880 1.328819 0.000000 6 H 2.235340 2.395406 2.709576 1.072947 2.080624 7 H 3.540593 4.225968 4.039422 2.160293 1.073956 8 H 2.663987 3.582674 3.196300 2.118982 1.199494 9 C 1.592277 2.210752 2.153792 2.690660 3.085766 10 H 2.153791 2.505533 3.024386 2.854860 3.090266 11 H 2.210752 2.483776 2.505533 3.587922 4.146765 12 C 2.690660 3.587922 2.854861 3.412452 3.295766 13 C 3.085766 4.146765 3.090266 3.295767 2.826687 14 H 3.623795 4.404390 3.748323 4.457564 4.309046 15 H 4.149346 5.217281 4.073794 4.238616 3.570749 16 H 2.568045 3.647541 2.582811 2.354827 1.880442 6 7 8 9 10 6 H 0.000000 7 H 2.519656 0.000000 8 H 3.100548 1.954035 0.000000 9 C 3.623795 4.149346 2.568044 0.000000 10 H 3.748322 4.073793 2.582810 1.096621 0.000000 11 H 4.404390 5.217280 3.647540 1.092597 1.775517 12 C 4.457564 4.238615 2.354827 1.534807 2.167822 13 C 4.309046 3.570749 1.880443 2.522522 3.087880 14 H 5.500505 5.215645 3.279951 2.235340 2.709576 15 H 5.215646 4.103518 2.600447 3.540593 4.039422 16 H 3.279952 2.600447 1.388432 2.663987 3.196300 11 12 13 14 15 11 H 0.000000 12 C 2.104835 0.000000 13 C 3.287284 1.328819 0.000000 14 H 2.395406 1.072947 2.080624 0.000000 15 H 4.225968 2.160293 1.073956 2.519656 0.000000 16 H 3.582675 2.118982 1.199494 3.100548 1.954035 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 0.695030 1.135506 -0.388292 2 1 0 1.229035 2.065277 -0.178213 3 1 0 0.425288 1.123968 -1.451158 4 6 0 1.703567 0.016311 -0.095227 5 6 0 1.356981 -1.169089 0.395147 6 1 0 2.727057 0.204595 -0.356437 7 1 0 1.981413 -2.031967 0.532647 8 1 0 0.192130 -1.258249 0.667100 9 6 0 -0.695029 1.135507 0.388292 10 1 0 -0.425287 1.123968 1.451158 11 1 0 -1.229034 2.065278 0.178213 12 6 0 -1.703567 0.016311 0.095227 13 6 0 -1.356982 -1.169088 -0.395148 14 1 0 -2.727057 0.204597 0.356438 15 1 0 -1.981415 -2.031966 -0.532647 16 1 0 -0.192130 -1.258250 -0.667100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486838 3.0547047 2.1204845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.9343103616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.613490485 A.U. after 11 cycles Convg = 0.4769D-08 -V/T = 2.0030 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 -0.005414457 0.003023042 -0.007977869 2 1 -0.007877834 0.002472343 -0.006777420 3 1 0.005698437 -0.002358420 0.007806993 4 6 -0.013466094 -0.017102390 -0.006976282 5 6 -0.057992575 0.015622037 0.005400535 6 1 0.003002226 0.004619422 -0.002906039 7 1 0.003246621 0.004691533 0.005323068 8 1 0.072817170 -0.026912305 0.057324255 9 6 0.005436499 -0.002377573 0.008178842 10 1 -0.005681846 0.002844240 -0.007655752 11 1 0.007883655 -0.002302564 0.006830267 12 6 0.012237438 -0.018841049 -0.004213225 13 6 0.058946507 0.012282859 0.003286677 14 1 -0.002764556 0.002333409 0.005070481 15 1 -0.002844462 0.007073781 -0.001660459 16 1 -0.073226728 0.014931634 -0.061054072 ------------------------------------------------------------------- Cartesian Forces: Max 0.073226728 RMS 0.024054124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070307770 RMS 0.012271565 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.81D-02 DEPred=-5.32D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4478D+00 Trust test= 1.28D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02091 Eigenvalues --- 0.02935 0.03177 0.03381 0.03707 0.03765 Eigenvalues --- 0.04566 0.05284 0.05542 0.06593 0.10069 Eigenvalues --- 0.10082 0.11615 0.12295 0.12811 0.13369 Eigenvalues --- 0.15644 0.15804 0.15954 0.18062 0.18761 Eigenvalues --- 0.20048 0.22980 0.26882 0.27197 0.28017 Eigenvalues --- 0.29201 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37627 0.50339 Eigenvalues --- 0.51786 0.61848 RFO step: Lambda=-3.20378504D-02 EMin= 5.00928968D-03 Quartic linear search produced a step of 0.74834. Iteration 1 RMS(Cart)= 0.04820294 RMS(Int)= 0.01400362 Iteration 2 RMS(Cart)= 0.01162430 RMS(Int)= 0.00300433 Iteration 3 RMS(Cart)= 0.00012339 RMS(Int)= 0.00299762 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00544 -0.02427 0.00307 -0.02120 2.04351 R2 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R3 2.90037 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R4 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362 R5 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R6 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R7 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R8 2.26672 -0.07031 -0.15287 -0.13331 -0.28469 1.98202 R9 3.55352 0.02446 0.00076 0.21890 0.21154 3.76506 R10 3.55352 0.02446 0.00076 0.21890 0.21154 3.76506 R11 2.62376 0.02121 0.01385 0.16492 0.19570 2.81946 R12 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R13 2.06471 -0.00544 -0.02427 0.00307 -0.02120 2.04351 R14 2.90037 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R15 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R16 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R17 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R18 2.26672 -0.07031 -0.15287 -0.13331 -0.28469 1.98202 A1 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A2 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A3 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A4 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A5 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A6 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A7 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A8 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A9 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A10 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A11 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A12 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A13 2.06677 0.00120 0.01534 -0.01050 0.00389 2.07066 A14 2.10972 0.00483 0.02338 0.01674 0.04300 2.15272 A15 2.30287 0.00029 -0.00620 -0.00044 -0.00086 2.30200 A16 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A17 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A18 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A19 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A20 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A21 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A22 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A23 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A24 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A25 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A26 2.10972 0.00483 0.02338 0.01674 0.04300 2.15272 A27 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A28 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A29 2.06677 0.00120 0.01534 -0.01050 0.00389 2.07066 A30 2.30287 0.00029 -0.00620 -0.00044 -0.00086 2.30201 D1 2.55488 -0.00427 -0.03931 0.00468 -0.03574 2.51913 D2 -0.64514 -0.00352 -0.02783 0.00615 -0.02325 -0.66839 D3 -1.69556 -0.00405 -0.03317 -0.01189 -0.04549 -1.74104 D4 1.38761 -0.00329 -0.02169 -0.01042 -0.03299 1.35461 D5 0.41058 -0.00001 0.01041 -0.01964 -0.00817 0.40241 D6 -2.78944 0.00074 0.02189 -0.01816 0.00432 -2.78512 D7 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373 D8 0.89076 -0.00365 -0.02633 -0.01215 -0.04157 0.84918 D9 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674 D10 3.11981 -0.00178 -0.00929 -0.00400 -0.01327 3.10654 D11 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373 D12 0.97091 -0.00149 -0.01499 -0.00320 -0.01709 0.95382 D13 0.97091 -0.00149 -0.01499 -0.00320 -0.01709 0.95382 D14 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674 D15 -1.17798 -0.00120 -0.02069 -0.00241 -0.02092 -1.19890 D16 3.02319 0.00098 0.01066 0.01915 0.03068 3.05387 D17 -0.07645 0.00138 0.01819 0.00733 0.02975 -0.04670 D18 0.69410 -0.00124 0.01185 -0.00323 0.00356 0.69766 D19 -0.05843 0.00052 0.00105 0.01837 0.01969 -0.03874 D20 3.12512 0.00092 0.00857 0.00655 0.01876 -3.13930 D21 -2.38751 -0.00170 0.00224 -0.00402 -0.00743 -2.39494 D22 1.10542 -0.00534 -0.03568 -0.04606 -0.08179 1.02363 D23 -1.99846 -0.00482 -0.02833 -0.05652 -0.08176 -2.08022 D24 -1.89704 -0.00001 0.00309 0.03700 0.04351 -1.85353 D25 1.97711 0.00404 0.02701 0.03585 0.06329 2.04040 D26 -1.89704 -0.00001 0.00309 0.03700 0.04351 -1.85353 D27 1.97711 0.00404 0.02701 0.03585 0.06329 2.04040 D28 0.41058 -0.00001 0.01041 -0.01964 -0.00817 0.40241 D29 -2.78944 0.00074 0.02189 -0.01816 0.00432 -2.78512 D30 -1.69556 -0.00405 -0.03317 -0.01189 -0.04549 -1.74104 D31 1.38761 -0.00329 -0.02169 -0.01042 -0.03299 1.35461 D32 2.55487 -0.00427 -0.03931 0.00468 -0.03574 2.51913 D33 -0.64514 -0.00352 -0.02783 0.00615 -0.02325 -0.66840 D34 0.69410 -0.00124 0.01185 -0.00323 0.00356 0.69766 D35 3.02319 0.00098 0.01066 0.01915 0.03068 3.05387 D36 -0.07645 0.00138 0.01819 0.00733 0.02975 -0.04669 D37 -2.38751 -0.00170 0.00224 -0.00402 -0.00743 -2.39494 D38 -0.05843 0.00052 0.00105 0.01837 0.01969 -0.03874 D39 3.12513 0.00092 0.00857 0.00655 0.01876 -3.13930 D40 1.10542 -0.00534 -0.03568 -0.04606 -0.08179 1.02363 D41 -1.99846 -0.00482 -0.02833 -0.05652 -0.08176 -2.08022 Item Value Threshold Converged? Maximum Force 0.070308 0.000450 NO RMS Force 0.012272 0.000300 NO Maximum Displacement 0.201311 0.001800 NO RMS Displacement 0.054680 0.001200 NO Predicted change in Energy=-4.267783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999236 0.845080 -0.056856 2 1 0 -1.647844 1.603663 0.629045 3 1 0 -1.650011 1.121884 -1.045198 4 6 0 -1.356987 -0.474884 0.344181 5 6 0 -1.932691 -1.638008 0.268667 6 1 0 -0.333274 -0.382074 0.668899 7 1 0 -1.475722 -2.582524 0.473361 8 1 0 -2.928648 -1.622055 -0.059789 9 6 0 -3.550641 0.900318 -0.063955 10 1 0 -3.901044 0.589024 0.913651 11 1 0 -3.840765 1.934173 -0.191858 12 6 0 -4.265927 0.083525 -1.130179 13 6 0 -3.765322 -0.950476 -1.738646 14 1 0 -5.275390 0.407603 -1.325116 15 1 0 -4.276154 -1.581753 -2.433895 16 1 0 -2.776857 -1.185613 -1.478423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081381 0.000000 3 H 1.084159 1.742185 0.000000 4 C 1.521716 2.118043 2.136798 0.000000 5 C 2.505218 3.274056 3.069715 1.299998 0.000000 6 H 2.192728 2.381772 2.633214 1.077981 2.072605 7 H 3.507658 4.192616 4.007373 2.114930 1.069033 8 H 2.636393 3.538391 3.183574 1.987288 1.048841 9 C 1.552404 2.143730 2.150424 2.621044 3.028448 10 H 2.150424 2.487449 3.031201 2.815746 3.041396 11 H 2.143730 2.364745 2.487449 3.501435 4.075942 12 C 2.621044 3.501435 2.815746 3.308699 3.219384 13 C 3.028448 4.075942 3.041395 3.219384 2.803666 14 H 3.540205 4.290500 3.705661 4.349623 4.230639 15 H 4.089522 5.141643 4.016810 4.179043 3.577545 16 H 2.597934 3.673711 2.604229 2.417241 1.992386 6 7 8 9 10 6 H 0.000000 7 H 2.487046 0.000000 8 H 2.967239 1.821468 0.000000 9 C 3.540205 4.089521 2.597934 0.000000 10 H 3.705661 4.016810 2.604229 1.084159 0.000000 11 H 4.290500 5.141643 3.673711 1.081381 1.742185 12 C 4.349623 4.179043 2.417241 1.521716 2.136798 13 C 4.230639 3.577545 1.992386 2.505218 3.069716 14 H 5.387411 5.158765 3.350785 2.192728 2.633214 15 H 5.158766 4.158859 2.730161 3.507658 4.007373 16 H 3.350785 2.730160 1.491993 2.636393 3.183574 11 12 13 14 15 11 H 0.000000 12 C 2.118043 0.000000 13 C 3.274056 1.299998 0.000000 14 H 2.381772 1.077981 2.072605 0.000000 15 H 4.192616 2.114930 1.069033 2.487046 0.000000 16 H 3.538391 1.987288 1.048841 2.967239 1.821468 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 0.663109 1.121895 -0.403455 2 1 0 1.163417 2.061037 -0.210868 3 1 0 0.413056 1.103824 -1.458228 4 6 0 1.650763 0.002348 -0.108881 5 6 0 1.340707 -1.148828 0.409437 6 1 0 2.662103 0.220775 -0.411410 7 1 0 2.004082 -1.974459 0.554691 8 1 0 0.330897 -1.263669 0.668595 9 6 0 -0.663109 1.121895 0.403455 10 1 0 -0.413055 1.103824 1.458228 11 1 0 -1.163417 2.061037 0.210867 12 6 0 -1.650763 0.002348 0.108881 13 6 0 -1.340708 -1.148828 -0.409438 14 1 0 -2.662103 0.220776 0.411411 15 1 0 -2.004082 -1.974459 -0.554691 16 1 0 -0.330897 -1.263669 -0.668594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298951 3.1741130 2.2083162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.7647164978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.651430780 A.U. after 12 cycles Convg = 0.2171D-08 -V/T = 2.0001 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 -0.004181815 -0.003082328 -0.000114590 2 1 0.000897747 0.002935915 0.001054226 3 1 0.002687216 0.000274754 -0.001727501 4 6 0.020059275 0.020389837 0.003429858 5 6 0.000046777 -0.013349007 0.018267580 6 1 0.000112298 -0.000961548 -0.002035960 7 1 0.004262603 0.000575578 0.004734158 8 1 -0.007700893 -0.021292770 0.021223940 9 6 0.003978799 -0.002857054 -0.001734351 10 1 -0.002697870 -0.000586526 0.001630436 11 1 -0.000692622 0.003065086 0.000813921 12 6 -0.018680694 0.019940884 0.009125325 13 6 -0.000523543 -0.000603672 -0.022610934 14 1 -0.000211366 -0.001937175 0.001133543 15 1 -0.004125949 0.003422403 -0.003489578 16 1 0.006770038 -0.005934376 -0.029700075 ------------------------------------------------------------------- Cartesian Forces: Max 0.029700075 RMS 0.009997369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023746716 RMS 0.005512165 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-02 DEPred=-4.27D-02 R= 8.89D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8853D+00 Trust test= 8.89D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00920 0.01496 0.01595 0.02142 Eigenvalues --- 0.02963 0.03244 0.03323 0.03686 0.03741 Eigenvalues --- 0.04663 0.05055 0.05295 0.06096 0.09865 Eigenvalues --- 0.09885 0.11539 0.12079 0.12694 0.13118 Eigenvalues --- 0.15903 0.15978 0.16084 0.18074 0.19199 Eigenvalues --- 0.21680 0.26778 0.26917 0.27771 0.28846 Eigenvalues --- 0.30600 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37263 0.37662 0.49754 Eigenvalues --- 0.51011 0.64867 RFO step: Lambda=-1.72322675D-02 EMin= 5.19238419D-03 Quartic linear search produced a step of 0.01712. Iteration 1 RMS(Cart)= 0.04489038 RMS(Int)= 0.00461249 Iteration 2 RMS(Cart)= 0.00445522 RMS(Int)= 0.00054413 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054390 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04351 0.00302 -0.00036 0.00594 0.00558 2.04909 R2 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R3 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R4 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678 R5 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R6 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R7 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R8 1.98202 0.01313 -0.00487 0.04076 0.03607 2.01809 R9 3.76506 0.01687 0.00362 0.23082 0.23445 3.99951 R10 3.76506 0.01687 0.00362 0.23082 0.23445 3.99951 R11 2.81946 0.01521 0.00335 0.17468 0.17831 2.99776 R12 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R13 2.04351 0.00302 -0.00036 0.00594 0.00558 2.04909 R14 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R15 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R16 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R17 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R18 1.98202 0.01313 -0.00487 0.04075 0.03607 2.01809 A1 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A2 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A3 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A4 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A5 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A6 2.04188 0.00465 -0.00052 0.01249 0.01181 2.05369 A7 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A8 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A9 2.11190 0.00115 0.00039 0.00390 0.00434 2.11625 A10 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A11 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117 A12 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A13 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A14 2.15272 0.00173 0.00074 0.02988 0.03135 2.18407 A15 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29389 A16 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A17 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A18 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A19 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A20 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A21 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A22 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A23 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A24 2.11190 0.00115 0.00039 0.00390 0.00434 2.11625 A25 1.60622 -0.00067 -0.00023 -0.01475 -0.01472 1.59149 A26 2.15272 0.00173 0.00074 0.02988 0.03135 2.18407 A27 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A28 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117 A29 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A30 2.30201 -0.00226 -0.00001 -0.00604 -0.00812 2.29389 D1 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960 D2 -0.66839 0.00020 -0.00040 -0.00973 -0.01001 -0.67840 D3 -1.74104 -0.00250 -0.00078 -0.04380 -0.04428 -1.78532 D4 1.35461 -0.00169 -0.00056 -0.02438 -0.02476 1.32986 D5 0.40241 -0.00041 -0.00014 -0.00748 -0.00735 0.39506 D6 -2.78512 0.00041 0.00007 0.01194 0.01217 -2.77295 D7 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488 D8 0.84918 -0.00142 -0.00071 -0.04715 -0.04787 0.80132 D9 2.96674 -0.00215 -0.00053 -0.04962 -0.05012 2.91661 D10 3.10654 0.00011 -0.00023 -0.01463 -0.01443 3.09212 D11 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488 D12 0.95382 -0.00138 -0.00029 -0.03336 -0.03340 0.92042 D13 0.95382 -0.00138 -0.00029 -0.03336 -0.03340 0.92042 D14 2.96674 -0.00215 -0.00053 -0.04962 -0.05012 2.91661 D15 -1.19890 -0.00288 -0.00036 -0.05209 -0.05238 -1.25128 D16 3.05387 0.00225 0.00053 0.03415 0.03489 3.08876 D17 -0.04670 0.00088 0.00051 0.04407 0.04579 -0.00090 D18 0.69766 0.00221 0.00006 0.01581 0.01476 0.71242 D19 -0.03874 0.00136 0.00034 0.01357 0.01416 -0.02458 D20 -3.13930 -0.00001 0.00032 0.02348 0.02506 -3.11424 D21 -2.39494 0.00132 -0.00013 -0.00477 -0.00597 -2.40091 D22 1.02363 -0.00260 -0.00140 -0.11306 -0.11427 0.90936 D23 -2.08022 -0.00377 -0.00140 -0.10378 -0.10403 -2.18425 D24 -1.85353 0.00273 0.00074 0.07405 0.07514 -1.77840 D25 2.04040 0.00533 0.00108 0.08373 0.08463 2.12503 D26 -1.85353 0.00273 0.00074 0.07405 0.07514 -1.77840 D27 2.04040 0.00533 0.00108 0.08373 0.08463 2.12503 D28 0.40241 -0.00041 -0.00014 -0.00748 -0.00735 0.39506 D29 -2.78512 0.00041 0.00007 0.01194 0.01217 -2.77295 D30 -1.74104 -0.00250 -0.00078 -0.04380 -0.04428 -1.78533 D31 1.35461 -0.00169 -0.00056 -0.02438 -0.02476 1.32986 D32 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960 D33 -0.66840 0.00020 -0.00040 -0.00973 -0.01001 -0.67840 D34 0.69766 0.00221 0.00006 0.01581 0.01476 0.71242 D35 3.05387 0.00225 0.00053 0.03415 0.03489 3.08876 D36 -0.04669 0.00088 0.00051 0.04407 0.04579 -0.00090 D37 -2.39494 0.00132 -0.00013 -0.00477 -0.00597 -2.40091 D38 -0.03874 0.00136 0.00034 0.01357 0.01416 -0.02458 D39 -3.13930 -0.00001 0.00032 0.02348 0.02506 -3.11424 D40 1.02363 -0.00260 -0.00140 -0.11306 -0.11427 0.90936 D41 -2.08022 -0.00377 -0.00140 -0.10378 -0.10403 -2.18425 Item Value Threshold Converged? Maximum Force 0.023747 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.198233 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.096999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996201 0.832042 -0.069355 2 1 0 -1.668505 1.617588 0.602440 3 1 0 -1.630028 1.100330 -1.056667 4 6 0 -1.328567 -0.469151 0.356323 5 6 0 -1.899923 -1.652914 0.324899 6 1 0 -0.306050 -0.350270 0.674417 7 1 0 -1.425061 -2.577842 0.578262 8 1 0 -2.907533 -1.684211 -0.027541 9 6 0 -3.554723 0.882712 -0.060996 10 1 0 -3.922549 0.566062 0.911261 11 1 0 -3.819797 1.929239 -0.162454 12 6 0 -4.293694 0.096887 -1.136376 13 6 0 -3.797859 -0.928796 -1.792768 14 1 0 -5.300469 0.438550 -1.311100 15 1 0 -4.324383 -1.515275 -2.516643 16 1 0 -2.801173 -1.217066 -1.539812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084332 0.000000 3 H 1.086668 1.738296 0.000000 4 C 1.523169 2.128524 2.133235 0.000000 5 C 2.517879 3.290406 3.092236 1.314812 0.000000 6 H 2.192640 2.394562 2.617978 1.077430 2.087936 7 H 3.517516 4.202557 4.030379 2.122533 1.070130 8 H 2.676529 3.582450 3.231840 2.029004 1.067928 9 C 1.559367 2.130260 2.177882 2.637700 3.052323 10 H 2.177882 2.506351 3.068198 2.847520 3.059198 11 H 2.130260 2.304398 2.506351 3.496803 4.093318 12 C 2.637700 3.496803 2.847520 3.367570 3.305642 13 C 3.052323 4.093318 3.059198 3.305642 2.934454 14 H 3.551753 4.271174 3.738291 4.402298 4.314444 15 H 4.113338 5.157247 4.028953 4.280563 3.737821 16 H 2.647465 3.729269 2.641086 2.514612 2.116450 6 7 8 9 10 6 H 0.000000 7 H 2.494696 0.000000 8 H 3.006635 1.833929 0.000000 9 C 3.551753 4.113338 2.647465 0.000000 10 H 3.738291 4.028954 2.641086 1.086668 0.000000 11 H 4.271174 5.157247 3.729269 1.084332 1.738296 12 C 4.402298 4.280563 2.514612 1.523169 2.133235 13 C 4.314444 3.737821 2.116450 2.517879 3.092236 14 H 5.432194 5.261853 3.446706 2.192640 2.617978 15 H 5.261853 4.371905 2.869082 3.517516 4.030379 16 H 3.446706 2.869082 1.586348 2.676529 3.231840 11 12 13 14 15 11 H 0.000000 12 C 2.128524 0.000000 13 C 3.290406 1.314812 0.000000 14 H 2.394562 1.077430 2.087936 0.000000 15 H 4.202557 2.122532 1.070130 2.494696 0.000000 16 H 3.582450 2.029003 1.067928 3.006635 1.833929 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 0.657397 1.106383 -0.419209 2 1 0 1.127597 2.066291 -0.236826 3 1 0 0.412464 1.081044 -1.477610 4 6 0 1.678493 0.012897 -0.133391 5 6 0 1.403936 -1.144735 0.426284 6 1 0 2.677294 0.254197 -0.457471 7 1 0 2.104957 -1.936631 0.589528 8 1 0 0.383794 -1.312171 0.694138 9 6 0 -0.657397 1.106383 0.419209 10 1 0 -0.412464 1.081044 1.477610 11 1 0 -1.127597 2.066291 0.236826 12 6 0 -1.678493 0.012897 0.133391 13 6 0 -1.403936 -1.144735 -0.426284 14 1 0 -2.677294 0.254197 0.457471 15 1 0 -2.104957 -1.936631 -0.589528 16 1 0 -0.383794 -1.312171 -0.694138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278243 3.0174009 2.1520322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 226.4023516753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.664560135 A.U. after 11 cycles Convg = 0.4165D-08 -V/T = 2.0013 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 -0.004369191 -0.002651520 0.001868251 2 1 0.002673461 -0.000100082 0.000950512 3 1 -0.001724058 0.000165139 -0.001153761 4 6 0.004427844 0.004472798 0.002547301 5 6 -0.003414516 0.003204664 0.007135624 6 1 -0.000115090 -0.002158570 -0.000948808 7 1 0.003747950 0.001238736 0.003382127 8 1 0.003467450 -0.014787858 0.019807003 9 6 0.004231026 -0.001390562 -0.003126569 10 1 0.001708316 -0.000625881 0.001010324 11 1 -0.002655583 0.000623180 -0.000787667 12 6 -0.004090616 0.005393796 0.000524225 13 6 0.003745125 0.006465476 -0.004125155 14 1 -0.000037922 -0.002318102 -0.000444819 15 1 -0.003597307 0.003168446 -0.002010149 16 1 -0.003996886 -0.000699659 -0.024628437 ------------------------------------------------------------------- Cartesian Forces: Max 0.024628437 RMS 0.005832970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013077478 RMS 0.002567501 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.31D-02 DEPred=-1.10D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.4000D+00 1.5246D+00 Trust test= 1.20D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00893 0.01479 0.01603 0.01821 Eigenvalues --- 0.02605 0.03167 0.03210 0.03598 0.03638 Eigenvalues --- 0.04143 0.04838 0.05266 0.05852 0.09989 Eigenvalues --- 0.10044 0.12059 0.12103 0.12736 0.12882 Eigenvalues --- 0.15985 0.16053 0.16149 0.18064 0.19303 Eigenvalues --- 0.21625 0.26736 0.27170 0.27864 0.29078 Eigenvalues --- 0.32296 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37620 0.50147 Eigenvalues --- 0.51049 0.68353 RFO step: Lambda=-1.20958017D-02 EMin= 5.17251667D-03 Quartic linear search produced a step of 1.45866. Iteration 1 RMS(Cart)= 0.06698034 RMS(Int)= 0.04750839 Iteration 2 RMS(Cart)= 0.03031114 RMS(Int)= 0.00946384 Iteration 3 RMS(Cart)= 0.00778512 RMS(Int)= 0.00386655 Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386645 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R2 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R3 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R4 2.94678 -0.00122 0.01920 -0.03267 -0.01397 2.93281 R5 2.48463 0.00146 0.04083 -0.04101 -0.00081 2.48382 R6 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R7 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R8 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R9 3.99951 0.01033 0.34198 0.14177 0.48385 4.48336 R10 3.99951 0.01033 0.34198 0.14177 0.48385 4.48336 R11 2.99776 0.01308 0.26009 0.14826 0.40977 3.40753 R12 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R13 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R14 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R15 2.48463 0.00146 0.04083 -0.04101 -0.00081 2.48382 R16 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R17 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R18 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 A1 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A2 1.88943 -0.00278 0.01393 -0.02525 -0.01002 1.87941 A3 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A4 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A5 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A6 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A7 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A8 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A9 2.11625 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A10 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A11 2.03117 0.00176 0.03106 0.02816 0.06128 2.09245 A12 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A13 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A14 2.18407 0.00188 0.04573 0.03299 0.08493 2.26900 A15 2.29389 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 A16 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A17 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A18 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A19 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A20 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A21 1.88943 -0.00278 0.01393 -0.02525 -0.01002 1.87941 A22 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A23 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A24 2.11625 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A25 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A26 2.18407 0.00188 0.04573 0.03299 0.08493 2.26900 A27 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A28 2.03117 0.00176 0.03106 0.02816 0.06128 2.09245 A29 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A30 2.29389 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 D1 2.48960 0.00074 -0.04307 0.02829 -0.01336 2.47624 D2 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250 D3 -1.78532 0.00036 -0.06459 0.03794 -0.02517 -1.81050 D4 1.32986 0.00032 -0.03611 0.03901 0.00409 1.33394 D5 0.39506 -0.00083 -0.01073 0.00260 -0.00600 0.38905 D6 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969 D7 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546 D8 0.80132 0.00041 -0.06982 -0.01314 -0.08249 0.71883 D9 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403 D10 3.09212 -0.00007 -0.02105 -0.03889 -0.05867 3.03345 D11 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546 D12 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975 D13 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975 D14 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403 D15 -1.25128 -0.00165 -0.07641 -0.02762 -0.10266 -1.35394 D16 3.08876 0.00104 0.05089 0.02268 0.07512 -3.11931 D17 -0.00090 0.00004 0.06680 0.01230 0.08788 0.08697 D18 0.71242 0.00116 0.02153 0.00190 0.01506 0.72748 D19 -0.02458 0.00102 0.02066 0.02098 0.04385 0.01928 D20 -3.11424 0.00002 0.03656 0.01060 0.05661 -3.05763 D21 -2.40091 0.00114 -0.00871 0.00020 -0.01621 -2.41712 D22 0.90936 -0.00187 -0.16668 -0.07329 -0.23686 0.67249 D23 -2.18425 -0.00266 -0.15175 -0.08177 -0.22343 -2.40768 D24 -1.77840 0.00062 0.10960 0.06408 0.17516 -1.60324 D25 2.12503 0.00397 0.12344 0.08624 0.20717 2.33220 D26 -1.77840 0.00062 0.10960 0.06408 0.17516 -1.60324 D27 2.12503 0.00397 0.12344 0.08624 0.20717 2.33220 D28 0.39506 -0.00083 -0.01072 0.00260 -0.00600 0.38905 D29 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969 D30 -1.78533 0.00036 -0.06459 0.03794 -0.02517 -1.81050 D31 1.32986 0.00032 -0.03611 0.03901 0.00409 1.33395 D32 2.48960 0.00074 -0.04307 0.02829 -0.01336 2.47624 D33 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250 D34 0.71242 0.00116 0.02153 0.00190 0.01506 0.72748 D35 3.08876 0.00104 0.05089 0.02268 0.07512 -3.11931 D36 -0.00090 0.00004 0.06679 0.01230 0.08788 0.08697 D37 -2.40091 0.00114 -0.00871 0.00020 -0.01621 -2.41712 D38 -0.02458 0.00102 0.02066 0.02098 0.04385 0.01928 D39 -3.11424 0.00002 0.03656 0.01060 0.05661 -3.05763 D40 0.90936 -0.00187 -0.16668 -0.07329 -0.23686 0.67249 D41 -2.18425 -0.00266 -0.15175 -0.08177 -0.22343 -2.40768 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002568 0.000300 NO Maximum Displacement 0.409431 0.001800 NO RMS Displacement 0.095670 0.001200 NO Predicted change in Energy=-9.689456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001122 0.801580 -0.092449 2 1 0 -1.670731 1.619473 0.544199 3 1 0 -1.650105 1.043083 -1.093120 4 6 0 -1.306511 -0.461070 0.381791 5 6 0 -1.851449 -1.656098 0.432274 6 1 0 -0.287327 -0.316793 0.694566 7 1 0 -1.323942 -2.516368 0.794923 8 1 0 -2.837119 -1.808445 0.048969 9 6 0 -3.552157 0.844291 -0.059345 10 1 0 -3.906786 0.497123 0.908432 11 1 0 -3.818587 1.897625 -0.113467 12 6 0 -4.314706 0.119339 -1.152339 13 6 0 -3.844347 -0.867512 -1.882055 14 1 0 -5.316677 0.478637 -1.308348 15 1 0 -4.417260 -1.335640 -2.658245 16 1 0 -2.877688 -1.271342 -1.671893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087854 0.000000 3 H 1.087602 1.735933 0.000000 4 C 1.517126 2.118417 2.134454 0.000000 5 C 2.517522 3.282461 3.106919 1.314381 0.000000 6 H 2.192543 2.384438 2.627213 1.075816 2.075816 7 H 3.500683 4.157920 4.042373 2.096481 1.072307 8 H 2.744289 3.654632 3.293112 2.066144 1.068493 9 C 1.551976 2.122483 2.173939 2.634671 3.063664 10 H 2.173939 2.528295 3.065435 2.820800 3.014547 11 H 2.122483 2.263443 2.528295 3.481270 4.098342 12 C 2.634671 3.481270 2.820800 3.426319 3.425027 13 C 3.063664 4.098342 3.014547 3.425027 3.154304 14 H 3.546210 4.245746 3.716003 4.452084 4.426586 15 H 4.121739 5.150898 3.970527 4.436603 4.029564 16 H 2.749548 3.837267 2.683002 2.709752 2.372492 6 7 8 9 10 6 H 0.000000 7 H 2.433674 0.000000 8 H 3.023782 1.829565 0.000000 9 C 3.546211 4.121740 2.749548 0.000000 10 H 3.716003 3.970528 2.683003 1.087602 0.000000 11 H 4.245746 5.150898 3.837267 1.087855 1.735933 12 C 4.452084 4.436603 2.709752 1.517126 2.134454 13 C 4.426585 4.029564 2.372492 2.517522 3.106919 14 H 5.471630 5.416247 3.636105 2.192543 2.627213 15 H 5.416247 4.784047 3.170078 3.500683 4.042373 16 H 3.636105 3.170078 1.803190 2.744288 3.293112 11 12 13 14 15 11 H 0.000000 12 C 2.118417 0.000000 13 C 3.282461 1.314381 0.000000 14 H 2.384438 1.075816 2.075816 0.000000 15 H 4.157920 2.096481 1.072307 2.433674 0.000000 16 H 3.654632 2.066144 1.068493 3.023782 1.829565 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 0.633793 1.068042 -0.447731 2 1 0 1.086550 2.048465 -0.316548 3 1 0 0.342154 1.012680 -1.494039 4 6 0 1.703792 0.026645 -0.178907 5 6 0 1.514133 -1.116543 0.441373 6 1 0 2.681685 0.290491 -0.541524 7 1 0 2.308902 -1.812552 0.625099 8 1 0 0.527780 -1.407950 0.730973 9 6 0 -0.633793 1.068042 0.447731 10 1 0 -0.342154 1.012679 1.494040 11 1 0 -1.086550 2.048465 0.316548 12 6 0 -1.703792 0.026645 0.178907 13 6 0 -1.514132 -1.116543 -0.441373 14 1 0 -2.681685 0.290491 0.541524 15 1 0 -2.308901 -1.812553 -0.625100 16 1 0 -0.527780 -1.407950 -0.730973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2626158 2.8051294 2.0936775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.6546736650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.677736964 A.U. after 11 cycles Convg = 0.6575D-08 -V/T = 2.0015 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 0.000846052 0.002501595 -0.000804902 2 1 0.002012894 -0.001761132 -0.000084873 3 1 -0.002084847 -0.000134222 -0.000801027 4 6 -0.003170113 0.003088059 0.001556801 5 6 0.001951351 -0.002202467 0.000296333 6 1 0.000044087 -0.000616758 0.001172818 7 1 0.001272918 0.000020847 0.000090215 8 1 -0.001245791 -0.005103503 0.012131513 9 6 -0.000704112 0.001651021 0.002097626 10 1 0.002056533 -0.000694228 0.000543132 11 1 -0.002119897 -0.001369337 -0.000889657 12 6 0.003385803 0.003221749 0.000407491 13 6 -0.002078665 -0.001519441 -0.001455053 14 1 -0.000059661 0.000161141 -0.001314646 15 1 -0.001267163 0.000147512 -0.000037798 16 1 0.001160612 0.002609164 -0.012907973 ------------------------------------------------------------------- Cartesian Forces: Max 0.012907973 RMS 0.003086949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007754213 RMS 0.001458382 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.32D-02 DEPred=-9.69D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.5641D+00 3.1922D+00 Trust test= 1.36D+00 RLast= 1.06D+00 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00851 0.01253 0.01568 0.01589 Eigenvalues --- 0.02455 0.02830 0.03170 0.03571 0.03595 Eigenvalues --- 0.04198 0.05011 0.05247 0.05794 0.10098 Eigenvalues --- 0.10169 0.11855 0.12178 0.12550 0.12811 Eigenvalues --- 0.16000 0.16100 0.16261 0.18261 0.19073 Eigenvalues --- 0.21995 0.26539 0.27516 0.27886 0.29616 Eigenvalues --- 0.32070 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37672 0.50640 Eigenvalues --- 0.50951 0.68141 RFO step: Lambda=-2.89481178D-03 EMin= 5.13913191D-03 Quartic linear search produced a step of 0.71563. Iteration 1 RMS(Cart)= 0.06732072 RMS(Int)= 0.03357998 Iteration 2 RMS(Cart)= 0.02552909 RMS(Int)= 0.00416750 Iteration 3 RMS(Cart)= 0.00026086 RMS(Int)= 0.00416238 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R2 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R3 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R4 2.93281 -0.00056 -0.01000 -0.00399 -0.01563 2.91718 R5 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028 R6 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R7 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R8 2.01916 0.00092 0.00076 0.00971 0.01364 2.03280 R9 4.48336 0.00322 0.34626 0.05000 0.39704 4.88040 R10 4.48336 0.00322 0.34626 0.05000 0.39704 4.88040 R11 3.40753 0.00775 0.29324 0.07172 0.36589 3.77343 R12 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R13 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R14 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R15 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028 R16 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R17 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R18 2.01916 0.00092 0.00076 0.00971 0.01364 2.03280 A1 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A2 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A3 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A4 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A5 1.91353 -0.00094 0.00184 -0.00773 -0.00411 1.90942 A6 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A7 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A8 1.99655 -0.00014 0.00689 -0.01201 -0.00515 1.99140 A9 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278 A10 2.13939 -0.00007 -0.03560 0.00705 -0.03058 2.10881 A11 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A12 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A13 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A14 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A15 2.24858 -0.00276 -0.03242 -0.01639 -0.05946 2.18913 A16 1.91353 -0.00094 0.00184 -0.00773 -0.00411 1.90942 A17 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A18 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A19 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A20 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A21 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A22 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A23 1.99655 -0.00014 0.00689 -0.01201 -0.00515 1.99140 A24 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278 A25 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A26 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A27 2.13939 -0.00007 -0.03560 0.00705 -0.03058 2.10881 A28 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A29 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A30 2.24858 -0.00276 -0.03242 -0.01640 -0.05946 2.18912 D1 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743 D2 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073 D3 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406 D4 1.33394 0.00140 0.00293 0.07266 0.07702 1.41097 D5 0.38905 0.00058 -0.00430 0.06237 0.06078 0.44983 D6 -2.74969 0.00031 0.01665 0.05264 0.07136 -2.67833 D7 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158 D8 0.71883 0.00139 -0.05903 -0.03853 -0.09665 0.62217 D9 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373 D10 3.03345 -0.00015 -0.04199 -0.07446 -0.11559 2.91785 D11 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158 D12 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998 D13 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998 D14 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373 D15 -1.35394 -0.00046 -0.07347 -0.05311 -0.12395 -1.47790 D16 -3.11931 -0.00002 0.05376 -0.03096 0.02379 -3.09552 D17 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09623 D18 0.72748 0.00121 0.01078 -0.03753 -0.03575 0.69173 D19 0.01928 0.00027 0.03138 -0.02070 0.01280 0.03208 D20 -3.05763 -0.00081 0.04051 -0.05267 -0.00173 -3.05936 D21 -2.41712 0.00149 -0.01160 -0.02727 -0.04673 -2.46385 D22 0.67249 0.00099 -0.16951 0.03015 -0.13553 0.53696 D23 -2.40768 -0.00003 -0.15989 -0.00045 -0.14865 -2.55633 D24 -1.60324 0.00002 0.12535 0.02465 0.14986 -1.45338 D25 2.33220 0.00169 0.14826 0.01359 0.15741 2.48960 D26 -1.60324 0.00002 0.12535 0.02465 0.14987 -1.45337 D27 2.33220 0.00169 0.14826 0.01359 0.15741 2.48960 D28 0.38905 0.00058 -0.00429 0.06237 0.06078 0.44983 D29 -2.74969 0.00031 0.01665 0.05263 0.07136 -2.67833 D30 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406 D31 1.33395 0.00140 0.00293 0.07266 0.07702 1.41097 D32 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743 D33 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073 D34 0.72748 0.00121 0.01078 -0.03753 -0.03575 0.69173 D35 -3.11931 -0.00002 0.05376 -0.03096 0.02379 -3.09552 D36 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09623 D37 -2.41712 0.00149 -0.01160 -0.02727 -0.04673 -2.46385 D38 0.01928 0.00027 0.03138 -0.02070 0.01280 0.03208 D39 -3.05763 -0.00081 0.04051 -0.05267 -0.00173 -3.05936 D40 0.67249 0.00099 -0.16951 0.03015 -0.13553 0.53697 D41 -2.40768 -0.00003 -0.15989 -0.00045 -0.14865 -2.55633 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.281583 0.001800 NO RMS Displacement 0.083506 0.001200 NO Predicted change in Energy=-2.141634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006603 0.785365 -0.120179 2 1 0 -1.650998 1.631195 0.463889 3 1 0 -1.690455 0.973296 -1.144244 4 6 0 -1.310516 -0.446416 0.414765 5 6 0 -1.806543 -1.663850 0.506428 6 1 0 -0.306943 -0.269001 0.759547 7 1 0 -1.233581 -2.460168 0.943931 8 1 0 -2.773924 -1.920152 0.111910 9 6 0 -3.548234 0.814908 -0.045811 10 1 0 -3.871857 0.408302 0.910180 11 1 0 -3.839105 1.862946 -0.040304 12 6 0 -4.309159 0.149822 -1.171262 13 6 0 -3.888203 -0.829038 -1.946646 14 1 0 -5.292869 0.553514 -1.335142 15 1 0 -4.501043 -1.199367 -2.747334 16 1 0 -2.946484 -1.323472 -1.785838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087667 0.000000 3 H 1.088107 1.737953 0.000000 4 C 1.512609 2.105899 2.142532 0.000000 5 C 2.536003 3.298989 3.113315 1.317798 0.000000 6 H 2.185051 2.346198 2.661171 1.075876 2.063607 7 H 3.501910 4.140523 4.044488 2.083538 1.074159 8 H 2.821785 3.741246 3.335247 2.098853 1.075714 9 C 1.543707 2.127352 2.164021 2.609685 3.079399 10 H 2.164021 2.574268 3.049326 2.745259 2.953362 11 H 2.127352 2.257372 2.574269 3.454563 4.107129 12 C 2.609685 3.454563 2.745259 3.444248 3.516694 13 C 3.079399 4.107129 2.953362 3.516694 3.323821 14 H 3.511329 4.202515 3.631810 4.463314 4.523555 15 H 4.130779 5.142644 3.897404 4.554698 4.250063 16 H 2.846926 3.933143 2.695253 2.878936 2.582596 6 7 8 9 10 6 H 0.000000 7 H 2.386183 0.000000 8 H 3.038376 1.832084 0.000000 9 C 3.511329 4.130779 2.846926 0.000000 10 H 3.631810 3.897404 2.695253 1.088107 0.000000 11 H 4.202515 5.142644 3.933143 1.087667 1.737953 12 C 4.463314 4.554698 2.878936 1.512609 2.142532 13 C 4.523555 4.250063 2.582596 2.536003 3.113315 14 H 5.470257 5.545653 3.815504 2.185051 2.661171 15 H 5.545653 5.088356 3.417272 3.501910 4.044487 16 H 3.815504 3.417273 1.996811 2.821785 3.335246 11 12 13 14 15 11 H 0.000000 12 C 2.105899 0.000000 13 C 3.298989 1.317798 0.000000 14 H 2.346198 1.075876 2.063607 0.000000 15 H 4.140523 2.083538 1.074159 2.386183 0.000000 16 H 3.741246 2.098853 1.075714 3.038376 1.832084 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 0.604326 1.040705 -0.480154 2 1 0 1.046141 2.032990 -0.423700 3 1 0 0.252874 0.926130 -1.503547 4 6 0 1.710211 0.046848 -0.202211 5 6 0 1.604975 -1.103893 0.431281 6 1 0 2.676015 0.351317 -0.565569 7 1 0 2.470054 -1.715154 0.609653 8 1 0 0.656566 -1.497239 0.752153 9 6 0 -0.604326 1.040704 0.480154 10 1 0 -0.252874 0.926130 1.503547 11 1 0 -1.046141 2.032990 0.423700 12 6 0 -1.710211 0.046848 0.202211 13 6 0 -1.604975 -1.103893 -0.431281 14 1 0 -2.676016 0.351317 0.565569 15 1 0 -2.470053 -1.715154 -0.609653 16 1 0 -0.656566 -1.497239 -0.752154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3492499 2.6718354 2.0479734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.4032917728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.681670240 A.U. after 11 cycles Convg = 0.6565D-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 0.002278130 0.003068636 -0.001280101 2 1 0.000948586 -0.001210604 -0.000471095 3 1 -0.000818554 -0.000798565 0.000376173 4 6 -0.002055314 -0.002468873 0.001167813 5 6 0.000551804 -0.000579021 -0.002240980 6 1 0.000281599 -0.000120055 0.001192777 7 1 -0.000317415 -0.000519687 -0.001449305 8 1 0.001498368 0.000619256 0.008897969 9 6 -0.002107054 0.001936470 0.002838210 10 1 0.000774384 -0.000493578 -0.000778423 11 1 -0.001031064 -0.001202402 -0.000280094 12 6 0.001919889 -0.001493649 -0.002401323 13 6 -0.000630161 -0.001711826 0.001527733 14 1 -0.000265362 0.000595230 -0.001044847 15 1 0.000256299 -0.001268374 0.000892670 16 1 -0.001284135 0.005647042 -0.006947177 ------------------------------------------------------------------- Cartesian Forces: Max 0.008897969 RMS 0.002267673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004126261 RMS 0.000980076 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.93D-03 DEPred=-2.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.3123D+00 2.7356D+00 Trust test= 1.84D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00813 0.00964 0.01510 0.01574 Eigenvalues --- 0.02380 0.02637 0.03240 0.03558 0.03577 Eigenvalues --- 0.04388 0.05222 0.05257 0.05833 0.09938 Eigenvalues --- 0.10013 0.11554 0.11937 0.12319 0.12743 Eigenvalues --- 0.15995 0.16067 0.16145 0.18321 0.18834 Eigenvalues --- 0.21947 0.26824 0.27756 0.27859 0.30362 Eigenvalues --- 0.32119 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572 Eigenvalues --- 0.51240 0.68547 RFO step: Lambda=-1.07222260D-03 EMin= 4.50183597D-03 Quartic linear search produced a step of 0.25800. Iteration 1 RMS(Cart)= 0.02985542 RMS(Int)= 0.00061169 Iteration 2 RMS(Cart)= 0.00041651 RMS(Int)= 0.00051077 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R2 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R3 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R4 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92526 R5 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R6 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R7 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R8 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R9 4.88040 0.00110 0.10244 0.03530 0.13783 5.01823 R10 4.88040 0.00110 0.10243 0.03530 0.13783 5.01823 R11 3.77343 0.00413 0.09440 0.05786 0.15253 3.92596 R12 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R13 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R14 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R15 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R16 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R17 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R18 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 A1 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A2 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A3 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A4 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A5 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A6 2.04667 -0.00118 -0.00457 -0.00257 -0.00750 2.03917 A7 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A8 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A9 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A10 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A11 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A12 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A13 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A14 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A15 2.18913 -0.00057 -0.01534 0.00123 -0.01516 2.17396 A16 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A17 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A18 2.04667 -0.00118 -0.00457 -0.00257 -0.00750 2.03917 A19 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A20 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A21 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A22 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A23 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A24 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A25 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A26 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A27 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A28 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A29 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A30 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 D1 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809 D2 -0.59073 0.00053 0.01852 0.02366 0.04233 -0.54840 D3 -1.74406 0.00075 0.01714 0.03318 0.05073 -1.69332 D4 1.41097 0.00050 0.01987 0.02233 0.04240 1.45336 D5 0.44983 0.00001 0.01568 0.02130 0.03739 0.48722 D6 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928 D7 -1.37158 -0.00001 -0.02738 -0.03992 -0.06716 -1.43874 D8 0.62217 0.00067 -0.02494 -0.03290 -0.05764 0.56453 D9 2.71373 0.00053 -0.02846 -0.02538 -0.05343 2.66030 D10 2.91785 -0.00070 -0.02982 -0.04694 -0.07668 2.84118 D11 -1.37158 -0.00001 -0.02738 -0.03992 -0.06716 -1.43874 D12 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703 D13 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703 D14 2.71373 0.00053 -0.02846 -0.02538 -0.05343 2.66030 D15 -1.47790 0.00039 -0.03198 -0.01785 -0.04923 -1.52712 D16 -3.09552 -0.00081 0.00614 -0.02899 -0.02292 -3.11844 D17 0.09623 -0.00094 0.00239 -0.04355 -0.04012 0.05611 D18 0.69173 -0.00001 -0.00922 -0.02111 -0.03146 0.66027 D19 0.03208 -0.00055 0.00330 -0.01767 -0.01421 0.01787 D20 -3.05936 -0.00067 -0.00045 -0.03223 -0.03141 -3.09077 D21 -2.46385 0.00025 -0.01206 -0.00979 -0.02275 -2.48661 D22 0.53696 0.00130 -0.03497 0.04166 0.00695 0.54392 D23 -2.55633 0.00117 -0.03835 0.02756 -0.00954 -2.56588 D24 -1.45338 -0.00148 0.03866 -0.01914 0.01935 -1.43402 D25 2.48960 -0.00080 0.04061 -0.01841 0.02161 2.51121 D26 -1.45337 -0.00148 0.03866 -0.01914 0.01935 -1.43402 D27 2.48960 -0.00080 0.04061 -0.01841 0.02161 2.51121 D28 0.44983 0.00001 0.01568 0.02130 0.03738 0.48722 D29 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928 D30 -1.74406 0.00075 0.01714 0.03318 0.05073 -1.69332 D31 1.41097 0.00050 0.01987 0.02233 0.04240 1.45336 D32 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809 D33 -0.59073 0.00053 0.01852 0.02366 0.04232 -0.54840 D34 0.69173 -0.00001 -0.00922 -0.02111 -0.03146 0.66027 D35 -3.09552 -0.00081 0.00614 -0.02898 -0.02292 -3.11844 D36 0.09623 -0.00094 0.00239 -0.04355 -0.04012 0.05611 D37 -2.46385 0.00025 -0.01206 -0.00979 -0.02275 -2.48661 D38 0.03208 -0.00055 0.00330 -0.01767 -0.01421 0.01787 D39 -3.05936 -0.00067 -0.00045 -0.03223 -0.03141 -3.09077 D40 0.53697 0.00130 -0.03497 0.04166 0.00695 0.54392 D41 -2.55633 0.00117 -0.03835 0.02756 -0.00954 -2.56588 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.084189 0.001800 NO RMS Displacement 0.029907 0.001200 NO Predicted change in Energy=-6.591148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004929 0.780703 -0.127536 2 1 0 -1.633148 1.638793 0.425322 3 1 0 -1.700571 0.930839 -1.160205 4 6 0 -1.309638 -0.441726 0.435821 5 6 0 -1.786347 -1.665571 0.528008 6 1 0 -0.313253 -0.253400 0.798496 7 1 0 -1.199890 -2.449330 0.969384 8 1 0 -2.751911 -1.937655 0.146691 9 6 0 -3.550338 0.807012 -0.042363 10 1 0 -3.864715 0.363751 0.899054 11 1 0 -3.857191 1.848430 -0.003891 12 6 0 -4.309334 0.165668 -1.185925 13 6 0 -3.908045 -0.816958 -1.965002 14 1 0 -5.284846 0.588020 -1.358492 15 1 0 -4.533494 -1.173935 -2.761497 16 1 0 -2.968865 -1.316757 -1.823978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086366 0.000000 3 H 1.087005 1.737711 0.000000 4 C 1.514969 2.105546 2.141042 0.000000 5 C 2.542002 3.309507 3.098188 1.316643 0.000000 6 H 2.188303 2.337044 2.676487 1.076933 2.058495 7 H 3.504916 4.146862 4.026335 2.080195 1.073789 8 H 2.832430 3.757692 3.322884 2.097988 1.073194 9 C 1.547978 2.141543 2.164842 2.609356 3.090413 10 H 2.164842 2.613436 3.040667 2.718786 2.928384 11 H 2.141543 2.274761 2.613436 3.453721 4.113334 12 C 2.609356 3.453721 2.718786 3.463692 3.557593 13 C 3.090413 4.113334 2.928385 3.557593 3.381840 14 H 3.508595 4.197739 3.606088 4.481318 4.569141 15 H 4.141498 5.145800 3.875521 4.599154 4.313857 16 H 2.864686 3.946994 2.664743 2.936904 2.655533 6 7 8 9 10 6 H 0.000000 7 H 2.374329 0.000000 8 H 3.034571 1.829591 0.000000 9 C 3.508595 4.141498 2.864686 0.000000 10 H 3.606088 3.875521 2.664743 1.087005 0.000000 11 H 4.197739 5.145800 3.946994 1.086366 1.737711 12 C 4.481318 4.599154 2.936904 1.514969 2.141042 13 C 4.569141 4.313857 2.655533 2.542002 3.098188 14 H 5.484280 5.597443 3.880770 2.188303 2.676487 15 H 5.597443 5.163237 3.494977 3.504916 4.026335 16 H 3.880770 3.494977 2.077527 2.832430 3.322884 11 12 13 14 15 11 H 0.000000 12 C 2.105546 0.000000 13 C 3.309507 1.316643 0.000000 14 H 2.337044 1.076932 2.058495 0.000000 15 H 4.146862 2.080195 1.073789 2.374329 0.000000 16 H 3.757692 2.097988 1.073194 3.034571 1.829591 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 0.598615 1.032037 -0.490631 2 1 0 1.033834 2.027277 -0.474155 3 1 0 0.232334 0.878455 -1.502476 4 6 0 1.720120 0.055519 -0.201195 5 6 0 1.637049 -1.100554 0.423418 6 1 0 2.685061 0.375482 -0.556575 7 1 0 2.513988 -1.698239 0.587040 8 1 0 0.703304 -1.504980 0.764456 9 6 0 -0.598615 1.032037 0.490631 10 1 0 -0.232334 0.878454 1.502476 11 1 0 -1.033834 2.027277 0.474155 12 6 0 -1.720120 0.055519 0.201195 13 6 0 -1.637049 -1.100554 -0.423418 14 1 0 -2.685061 0.375482 0.556575 15 1 0 -2.513988 -1.698239 -0.587039 16 1 0 -0.703304 -1.504980 -0.764456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903171 2.6183667 2.0241771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 222.8661603116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.682633841 A.U. after 10 cycles Convg = 0.5139D-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 0.000806706 0.001116647 -0.000544424 2 1 -0.000235063 -0.000318343 -0.000161083 3 1 -0.000320781 -0.000390145 0.000055123 4 6 0.000235063 -0.000809624 0.000761379 5 6 0.000221357 -0.000320836 -0.001065811 6 1 -0.000042608 0.000185746 -0.000012487 7 1 -0.000629060 -0.000783090 -0.000841577 8 1 -0.000095885 0.000123669 0.005657289 9 6 -0.000746022 0.000658703 0.001097101 10 1 0.000296878 -0.000309163 -0.000272823 11 1 0.000211620 -0.000367441 -0.000052409 12 6 -0.000270196 -0.000218664 -0.001081476 13 6 -0.000261544 -0.000854043 0.000700012 14 1 0.000053835 0.000142830 0.000114780 15 1 0.000562657 -0.001159534 0.000236825 16 1 0.000213043 0.003303290 -0.004590420 ------------------------------------------------------------------- Cartesian Forces: Max 0.005657289 RMS 0.001274689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002727655 RMS 0.000522534 Search for a local minimum. Step number 11 out of a maximum of 99 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 10 11 DE= -9.64D-04 DEPred=-6.59D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.6007D+00 1.0860D+00 Trust test= 1.46D+00 RLast= 3.62D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00344 0.00800 0.00960 0.01492 0.01568 Eigenvalues --- 0.02176 0.02652 0.03278 0.03362 0.03609 Eigenvalues --- 0.03861 0.05071 0.05245 0.06020 0.09883 Eigenvalues --- 0.10122 0.11414 0.11814 0.12202 0.12674 Eigenvalues --- 0.15957 0.16002 0.16215 0.18256 0.18413 Eigenvalues --- 0.21920 0.26934 0.27830 0.28034 0.30616 Eigenvalues --- 0.31921 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37310 0.37632 0.50551 Eigenvalues --- 0.51207 0.68755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.18573255D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77655 -0.77655 Iteration 1 RMS(Cart)= 0.02715389 RMS(Int)= 0.00036348 Iteration 2 RMS(Cart)= 0.00038256 RMS(Int)= 0.00014257 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R2 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R3 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R4 2.92526 0.00020 0.00627 -0.00091 0.00531 2.93056 R5 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R6 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R7 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R8 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R9 5.01823 0.00048 0.10703 0.01695 0.12384 5.14207 R10 5.01823 0.00048 0.10703 0.01695 0.12384 5.14207 R11 3.92596 0.00273 0.11845 0.03970 0.15840 4.08435 R12 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R13 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R14 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R15 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R16 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R17 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R18 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 A1 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A2 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A3 1.87573 0.00012 0.01176 -0.00553 0.00638 1.88211 A4 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A5 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A6 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A7 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A8 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A9 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A10 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A11 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A12 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A13 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A14 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A15 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15954 A16 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A17 1.87573 0.00012 0.01176 -0.00553 0.00638 1.88211 A18 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A19 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A20 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A21 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A22 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A23 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A24 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A25 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A26 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A27 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A28 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A29 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A30 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15954 D1 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62469 D2 -0.54840 -0.00016 0.03287 -0.01467 0.01812 -0.53028 D3 -1.69332 0.00017 0.03940 0.00362 0.04304 -1.65028 D4 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793 D5 0.48722 -0.00007 0.02903 0.00117 0.03012 0.51734 D6 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763 D7 -1.43874 -0.00013 -0.05215 -0.01809 -0.07025 -1.50898 D8 0.56453 0.00003 -0.04476 -0.01787 -0.06261 0.50192 D9 2.66030 -0.00006 -0.04149 -0.01650 -0.05791 2.60239 D10 2.84118 -0.00029 -0.05954 -0.01830 -0.07788 2.76329 D11 -1.43874 -0.00013 -0.05215 -0.01809 -0.07025 -1.50898 D12 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148 D13 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148 D14 2.66030 -0.00006 -0.04149 -0.01650 -0.05791 2.60239 D15 -1.52712 -0.00015 -0.03823 -0.01513 -0.05321 -1.58034 D16 -3.11844 -0.00034 -0.01780 -0.00886 -0.02680 3.13795 D17 0.05611 -0.00042 -0.03115 -0.00945 -0.04079 0.01532 D18 0.66027 0.00045 -0.02443 0.00412 -0.02040 0.63986 D19 0.01787 -0.00030 -0.01103 0.00348 -0.00766 0.01021 D20 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241 D21 -2.48661 0.00048 -0.01767 0.01645 -0.00126 -2.48787 D22 0.54392 0.00088 0.00540 0.01928 0.02439 0.56830 D23 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55505 D24 -1.43402 -0.00127 0.01503 -0.02855 -0.01351 -1.44753 D25 2.51121 -0.00089 0.01678 -0.02118 -0.00438 2.50683 D26 -1.43402 -0.00127 0.01503 -0.02855 -0.01351 -1.44753 D27 2.51121 -0.00089 0.01678 -0.02118 -0.00438 2.50683 D28 0.48722 -0.00007 0.02903 0.00117 0.03012 0.51734 D29 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763 D30 -1.69332 0.00017 0.03940 0.00362 0.04304 -1.65028 D31 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793 D32 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62469 D33 -0.54840 -0.00016 0.03287 -0.01467 0.01812 -0.53028 D34 0.66027 0.00045 -0.02443 0.00412 -0.02040 0.63987 D35 -3.11844 -0.00034 -0.01780 -0.00886 -0.02680 3.13795 D36 0.05611 -0.00042 -0.03115 -0.00945 -0.04079 0.01532 D37 -2.48661 0.00048 -0.01767 0.01645 -0.00126 -2.48787 D38 0.01787 -0.00030 -0.01103 0.00348 -0.00766 0.01021 D39 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241 D40 0.54392 0.00088 0.00540 0.01928 0.02439 0.56831 D41 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55505 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.091976 0.001800 NO RMS Displacement 0.027209 0.001200 NO Predicted change in Energy=-4.162946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004206 0.773034 -0.137042 2 1 0 -1.625533 1.646445 0.383517 3 1 0 -1.714118 0.884772 -1.177824 4 6 0 -1.306106 -0.437176 0.455706 5 6 0 -1.774437 -1.663520 0.553793 6 1 0 -0.311146 -0.239467 0.818266 7 1 0 -1.183755 -2.445159 0.992645 8 1 0 -2.744589 -1.937201 0.190208 9 6 0 -3.551721 0.795368 -0.038869 10 1 0 -3.854406 0.315079 0.887181 11 1 0 -3.865124 1.831486 0.035021 12 6 0 -4.312190 0.180899 -1.199652 13 6 0 -3.919302 -0.799912 -1.984841 14 1 0 -5.285698 0.610804 -1.366830 15 1 0 -4.548884 -1.156315 -2.777974 16 1 0 -2.975300 -1.291254 -1.859413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084999 0.000000 3 H 1.086215 1.739477 0.000000 4 C 1.517664 2.109200 2.140665 0.000000 5 C 2.542999 3.317686 3.081547 1.316387 0.000000 6 H 2.191854 2.339505 2.686377 1.077257 2.058907 7 H 3.508005 4.160220 4.010070 2.082130 1.073525 8 H 2.828539 3.759278 3.301047 2.095184 1.071582 9 C 1.550786 2.147776 2.163792 2.608938 3.091296 10 H 2.163792 2.644634 3.028140 2.691820 2.890030 11 H 2.147776 2.274084 2.644634 3.445632 4.105504 12 C 2.608938 3.445632 2.691820 3.486943 3.593973 13 C 3.091296 4.105504 2.890030 3.593973 3.433791 14 H 3.508117 4.187252 3.587055 4.500784 4.603292 15 H 4.143947 5.137750 3.842189 4.635673 4.365258 16 H 2.858473 3.934804 2.605807 2.979167 2.721069 6 7 8 9 10 6 H 0.000000 7 H 2.378431 0.000000 8 H 3.032887 1.827055 0.000000 9 C 3.508117 4.143947 2.858473 0.000000 10 H 3.587055 3.842189 2.605807 1.086215 0.000000 11 H 4.187252 5.137750 3.934804 1.084999 1.739477 12 C 4.500784 4.635672 2.979167 1.517664 2.140665 13 C 4.603292 4.365258 2.721068 2.542999 3.081547 14 H 5.499434 5.633114 3.920961 2.191854 2.686376 15 H 5.633114 5.215629 3.560248 3.508005 4.010071 16 H 3.920961 3.560248 2.161347 2.828539 3.301048 11 12 13 14 15 11 H 0.000000 12 C 2.109200 0.000000 13 C 3.317686 1.316387 0.000000 14 H 2.339505 1.077257 2.058907 0.000000 15 H 4.160220 2.082130 1.073525 2.378431 0.000000 16 H 3.759279 2.095184 1.071582 3.032887 1.827055 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 0.591310 1.019689 -0.501584 2 1 0 1.010671 2.020181 -0.520968 3 1 0 0.208590 0.826588 -1.499633 4 6 0 1.731594 0.063655 -0.203163 5 6 0 1.664191 -1.092777 0.422135 6 1 0 2.690470 0.392491 -0.567727 7 1 0 2.543947 -1.689050 0.573610 8 1 0 0.740017 -1.493608 0.787547 9 6 0 -0.591310 1.019689 0.501584 10 1 0 -0.208590 0.826588 1.499633 11 1 0 -1.010671 2.020181 0.520968 12 6 0 -1.731594 0.063655 0.203163 13 6 0 -1.664191 -1.092777 -0.422135 14 1 0 -2.690470 0.392491 0.567727 15 1 0 -2.543947 -1.689050 -0.573610 16 1 0 -0.740017 -1.493608 -0.787547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4448289 2.5698566 2.0087977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 222.5000756610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.683207825 A.U. after 10 cycles Convg = 0.5828D-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 -0.000355320 -0.000613595 0.000471391 2 1 -0.000161659 0.000262157 0.000005030 3 1 0.000437844 0.000078790 0.000067389 4 6 0.001335022 0.000012690 -0.000885907 5 6 -0.000072756 0.000520909 0.000005729 6 1 -0.000134551 0.000109029 -0.000475308 7 1 -0.000556283 -0.000513160 -0.000182135 8 1 -0.001119125 -0.000517316 0.003184317 9 6 0.000325500 -0.000258826 -0.000742980 10 1 -0.000430701 0.000130184 -0.000002335 11 1 0.000177733 0.000208115 0.000141368 12 6 -0.001348557 -0.000408778 0.000762598 13 6 0.000105145 0.000426560 0.000289219 14 1 0.000131840 -0.000188324 0.000450622 15 1 0.000519618 -0.000559387 -0.000151754 16 1 0.001146251 0.001310955 -0.002937244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184317 RMS 0.000826338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001839880 RMS 0.000414866 Search for a local minimum. Step number 12 out of a maximum of 99 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 11 12 DE= -5.74D-04 DEPred=-4.16D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 4.6007D+00 1.0122D+00 Trust test= 1.38D+00 RLast= 3.37D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00311 0.00786 0.00954 0.01396 0.01571 Eigenvalues --- 0.01957 0.02711 0.02920 0.03320 0.03681 Eigenvalues --- 0.03777 0.04954 0.05252 0.06217 0.09820 Eigenvalues --- 0.10089 0.11238 0.11781 0.12174 0.12592 Eigenvalues --- 0.15750 0.16001 0.16223 0.17798 0.18179 Eigenvalues --- 0.21932 0.27365 0.27888 0.28001 0.30920 Eigenvalues --- 0.32381 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37333 0.37676 0.50553 Eigenvalues --- 0.51128 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.63556690D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60707 -0.60172 -0.00536 Iteration 1 RMS(Cart)= 0.02212525 RMS(Int)= 0.00030652 Iteration 2 RMS(Cart)= 0.00028376 RMS(Int)= 0.00017788 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R2 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R3 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R4 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821 R5 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R6 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R7 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R8 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R9 5.14207 -0.00001 0.07592 0.03241 0.10816 5.25024 R10 5.14207 -0.00001 0.07592 0.03241 0.10816 5.25024 R11 4.08435 0.00184 0.09698 0.05961 0.15674 4.24110 R12 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R13 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R14 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R15 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R16 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R17 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R18 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 A1 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A2 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A3 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A4 1.91072 0.00000 -0.00183 -0.00285 -0.00460 1.90612 A5 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A6 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A7 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A8 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A9 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A10 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A11 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A12 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A13 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A14 2.35319 -0.00033 0.00164 -0.00204 -0.00055 2.35264 A15 2.15954 -0.00089 -0.00884 -0.00837 -0.01738 2.14216 A16 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A17 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A18 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A19 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A20 1.91072 0.00000 -0.00183 -0.00285 -0.00460 1.90612 A21 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A22 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A23 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A24 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A25 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A26 2.35319 -0.00033 0.00164 -0.00204 -0.00055 2.35264 A27 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A28 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A29 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A30 2.15954 -0.00089 -0.00884 -0.00837 -0.01738 2.14216 D1 2.62469 -0.00043 0.02249 -0.01883 0.00356 2.62824 D2 -0.53028 -0.00015 0.01123 -0.01114 -0.00007 -0.53035 D3 -1.65028 -0.00054 0.02640 -0.02394 0.00240 -1.64789 D4 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670 D5 0.51734 -0.00037 0.01849 -0.02046 -0.00223 0.51511 D6 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349 D7 -1.50898 -0.00013 -0.04300 0.00116 -0.04192 -1.55090 D8 0.50192 -0.00017 -0.03832 -0.00050 -0.03885 0.46308 D9 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56753 D10 2.76329 -0.00010 -0.04769 0.00281 -0.04499 2.71830 D11 -1.50898 -0.00013 -0.04300 0.00116 -0.04192 -1.55090 D12 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356 D13 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356 D14 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56754 D15 -1.58034 -0.00026 -0.03257 0.00164 -0.03085 -1.61119 D16 3.13795 0.00015 -0.01639 0.00610 -0.01053 3.12742 D17 0.01532 0.00005 -0.02498 0.01213 -0.01312 0.00220 D18 0.63986 0.00083 -0.01255 0.02054 0.00772 0.64758 D19 0.01021 -0.00014 -0.00473 -0.00186 -0.00676 0.00346 D20 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176 D21 -2.48787 0.00054 -0.00089 0.01258 0.01149 -2.47638 D22 0.56830 0.00037 0.01484 0.00513 0.01954 0.58784 D23 -2.55505 0.00026 0.00653 0.01088 0.01697 -2.53808 D24 -1.44753 -0.00109 -0.00810 -0.03020 -0.03829 -1.48582 D25 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013 D26 -1.44753 -0.00109 -0.00810 -0.03020 -0.03829 -1.48582 D27 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013 D28 0.51734 -0.00037 0.01849 -0.02046 -0.00223 0.51511 D29 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349 D30 -1.65028 -0.00054 0.02640 -0.02394 0.00240 -1.64789 D31 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670 D32 2.62469 -0.00043 0.02249 -0.01883 0.00356 2.62824 D33 -0.53028 -0.00015 0.01123 -0.01114 -0.00007 -0.53035 D34 0.63987 0.00083 -0.01255 0.02054 0.00772 0.64758 D35 3.13795 0.00015 -0.01639 0.00610 -0.01053 3.12742 D36 0.01532 0.00005 -0.02497 0.01213 -0.01312 0.00220 D37 -2.48787 0.00054 -0.00089 0.01258 0.01149 -2.47638 D38 0.01021 -0.00014 -0.00473 -0.00186 -0.00676 0.00346 D39 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176 D40 0.56831 0.00037 0.01484 0.00513 0.01954 0.58784 D41 -2.55505 0.00026 0.00653 0.01088 0.01697 -2.53808 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.089038 0.001800 NO RMS Displacement 0.022197 0.001200 NO Predicted change in Energy=-2.751527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002814 0.764706 -0.144948 2 1 0 -1.619371 1.647214 0.354952 3 1 0 -1.719682 0.854174 -1.189208 4 6 0 -1.298472 -0.436469 0.462916 5 6 0 -1.771107 -1.659055 0.581258 6 1 0 -0.299658 -0.235338 0.812264 7 1 0 -1.181891 -2.442786 1.017891 8 1 0 -2.749331 -1.928010 0.237324 9 6 0 -3.553781 0.784132 -0.037054 10 1 0 -3.850979 0.283146 0.879098 11 1 0 -3.871779 1.816305 0.059100 12 6 0 -4.319624 0.186044 -1.205040 13 6 0 -3.921815 -0.780464 -2.004863 14 1 0 -5.297021 0.611507 -1.359325 15 1 0 -4.550107 -1.139936 -2.797382 16 1 0 -2.969082 -1.257285 -1.893095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084320 0.000000 3 H 1.085656 1.738795 0.000000 4 C 1.519348 2.111011 2.138385 0.000000 5 C 2.540803 3.317477 3.074657 1.316095 0.000000 6 H 2.194786 2.344095 2.685032 1.077092 2.060460 7 H 3.509147 4.166411 4.003804 2.084922 1.073340 8 H 2.820309 3.751383 3.291766 2.092984 1.071237 9 C 1.554836 2.154187 2.167091 2.612710 3.086972 10 H 2.167091 2.667487 3.024300 2.684464 2.861245 11 H 2.154187 2.278039 2.667487 3.443830 4.094337 12 C 2.612710 3.443830 2.684464 3.506702 3.618037 13 C 3.086972 4.094337 2.861245 3.618037 3.476418 14 H 3.514254 4.187666 3.589593 4.517434 4.620972 15 H 4.141469 5.127829 3.817591 4.658062 4.405398 16 H 2.842207 3.912998 2.552394 3.002576 2.778306 6 7 8 9 10 6 H 0.000000 7 H 2.386094 0.000000 8 H 3.032589 1.825143 0.000000 9 C 3.514253 4.141469 2.842206 0.000000 10 H 3.589593 3.817591 2.552394 1.085656 0.000000 11 H 4.187666 5.127829 3.912997 1.084320 1.738795 12 C 4.517434 4.658062 3.002576 1.519348 2.138385 13 C 4.620972 4.405398 2.778305 2.540803 3.074657 14 H 5.514217 5.649262 3.935627 2.194786 2.685032 15 H 5.649262 5.253437 3.615701 3.509147 4.003805 16 H 3.935628 3.615702 2.244292 2.820309 3.291766 11 12 13 14 15 11 H 0.000000 12 C 2.111011 0.000000 13 C 3.317477 1.316095 0.000000 14 H 2.344095 1.077092 2.060460 0.000000 15 H 4.166411 2.084922 1.073340 2.386094 0.000000 16 H 3.751384 2.092984 1.071237 3.032589 1.825143 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 0.586749 1.008276 -0.510004 2 1 0 0.996088 2.011467 -0.552426 3 1 0 0.195440 0.792663 -1.499467 4 6 0 1.740457 0.065559 -0.212247 5 6 0 1.684003 -1.081410 0.430700 6 1 0 2.692048 0.393861 -0.595418 7 1 0 2.562598 -1.680387 0.576837 8 1 0 0.765783 -1.472157 0.820236 9 6 0 -0.586749 1.008276 0.510004 10 1 0 -0.195440 0.792663 1.499467 11 1 0 -0.996088 2.011467 0.552426 12 6 0 -1.740457 0.065559 0.212248 13 6 0 -1.684004 -1.081410 -0.430700 14 1 0 -2.692048 0.393861 0.595419 15 1 0 -2.562599 -1.680387 -0.576837 16 1 0 -0.765784 -1.472157 -0.820237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4917829 2.5295328 2.0015549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 222.2296159535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683636246 A.U. after 10 cycles Convg = 0.6046D-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 -0.001332005 -0.001404227 0.000991780 2 1 -0.000421213 0.000648052 0.000233195 3 1 0.000376827 0.000435213 -0.000208869 4 6 0.000653969 0.000467252 -0.001279026 5 6 -0.000373957 0.000402253 -0.000015305 6 1 -0.000005720 0.000073820 -0.000729503 7 1 -0.000277129 -0.000200493 0.000202956 8 1 -0.001514774 -0.000710198 0.002048695 9 6 0.001260970 -0.000673964 -0.001638730 10 1 -0.000352978 0.000262497 0.000426070 11 1 0.000465182 0.000638284 0.000167252 12 6 -0.000648281 -0.000300707 0.001330852 13 6 0.000397924 0.000298413 0.000233447 14 1 -0.000003832 -0.000353352 0.000642481 15 1 0.000267986 -0.000066852 -0.000286179 16 1 0.001507031 0.000484006 -0.002119116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119116 RMS 0.000817318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581059 RMS 0.000480155 Search for a local minimum. Step number 13 out of a maximum of 99 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 11 12 13 DE= -4.28D-04 DEPred=-2.75D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 4.6007D+00 7.9068D-01 Trust test= 1.56D+00 RLast= 2.64D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00263 0.00778 0.00779 0.01196 0.01575 Eigenvalues --- 0.01761 0.02780 0.02856 0.03341 0.03782 Eigenvalues --- 0.03840 0.04915 0.05248 0.06249 0.09815 Eigenvalues --- 0.10161 0.11033 0.11993 0.12216 0.12542 Eigenvalues --- 0.15645 0.16001 0.16217 0.17240 0.18194 Eigenvalues --- 0.22184 0.27622 0.27904 0.29599 0.31268 Eigenvalues --- 0.33065 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37327 0.37971 0.50568 Eigenvalues --- 0.51034 0.68860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.83985142D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683207825394 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310 RFO step: Lambda=-7.04542336D-04 EMin= 2.63401626D-03 Iteration 1 RMS(Cart)= 0.02320939 RMS(Int)= 0.00050542 Iteration 2 RMS(Cart)= 0.00058570 RMS(Int)= 0.00020028 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R2 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R3 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R4 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581 R5 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R6 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R7 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R8 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R9 5.25024 -0.00049 -0.09069 0.13299 0.04225 5.29248 R10 5.25024 -0.00049 -0.09069 0.13299 0.04225 5.29248 R11 4.24110 0.00158 -0.11476 0.22079 0.10610 4.34720 R12 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R13 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R14 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R15 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R16 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R17 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R18 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 A1 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A2 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A3 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A4 1.90612 0.00021 0.00279 -0.00175 0.00099 1.90712 A5 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A6 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A7 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A8 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A9 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A10 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A11 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A12 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A13 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A14 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A15 2.14216 -0.00113 0.01153 -0.02902 -0.01795 2.12421 A16 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A17 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A18 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A19 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A20 1.90612 0.00021 0.00279 -0.00175 0.00099 1.90712 A21 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A22 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A23 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A24 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A25 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A26 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A27 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A28 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A29 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A30 2.14216 -0.00113 0.01153 -0.02902 -0.01795 2.12421 D1 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206 D2 -0.53035 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213 D3 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69500 D4 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399 D5 0.51511 -0.00032 -0.01596 -0.02547 -0.04139 0.47372 D6 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047 D7 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53495 D8 0.46308 -0.00027 0.03902 -0.02863 0.01040 0.47347 D9 2.56753 -0.00028 0.03585 -0.02560 0.01043 2.57796 D10 2.71830 0.00021 0.04893 -0.02739 0.02152 2.73982 D11 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53495 D12 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56954 D13 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56955 D14 2.56754 -0.00028 0.03585 -0.02560 0.01043 2.57796 D15 -1.61119 -0.00028 0.03269 -0.02257 0.01046 -1.60073 D16 3.12742 0.00041 0.01477 -0.00583 0.00867 3.13609 D17 0.00220 0.00016 0.02304 -0.00527 0.01788 0.02008 D18 0.64758 0.00106 0.01077 0.03126 0.04154 0.68913 D19 0.00346 0.00008 0.00701 -0.00277 0.00414 0.00760 D20 -3.12176 -0.00017 0.01528 -0.00221 0.01336 -3.10840 D21 -2.47638 0.00073 0.00301 0.03432 0.03702 -2.43936 D22 0.58784 0.00028 -0.01252 0.03329 0.02056 0.60840 D23 -2.53808 0.00003 -0.00453 0.03374 0.02927 -2.50880 D24 -1.48582 -0.00077 0.00806 -0.07459 -0.06647 -1.55229 D25 2.49013 -0.00009 -0.00006 -0.03240 -0.03288 2.45726 D26 -1.48582 -0.00077 0.00806 -0.07459 -0.06647 -1.55229 D27 2.49013 -0.00009 -0.00006 -0.03240 -0.03288 2.45726 D28 0.51511 -0.00032 -0.01596 -0.02547 -0.04139 0.47372 D29 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047 D30 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69500 D31 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399 D32 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206 D33 -0.53035 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213 D34 0.64758 0.00106 0.01077 0.03126 0.04154 0.68913 D35 3.12742 0.00041 0.01477 -0.00583 0.00867 3.13609 D36 0.00220 0.00016 0.02304 -0.00527 0.01788 0.02009 D37 -2.47638 0.00073 0.00301 0.03432 0.03702 -2.43936 D38 0.00346 0.00008 0.00701 -0.00277 0.00414 0.00760 D39 -3.12176 -0.00017 0.01528 -0.00221 0.01336 -3.10840 D40 0.58784 0.00028 -0.01252 0.03329 0.02056 0.60840 D41 -2.53808 0.00003 -0.00453 0.03374 0.02927 -2.50880 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.087414 0.001800 NO RMS Displacement 0.023479 0.001200 NO Predicted change in Energy=-1.900500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003692 0.759805 -0.147516 2 1 0 -1.626518 1.642282 0.358513 3 1 0 -1.720200 0.860393 -1.191095 4 6 0 -1.293078 -0.442306 0.451533 5 6 0 -1.784792 -1.654793 0.600086 6 1 0 -0.281813 -0.249141 0.766007 7 1 0 -1.203891 -2.447464 1.031893 8 1 0 -2.775157 -1.906734 0.275856 9 6 0 -3.553260 0.778595 -0.037734 10 1 0 -3.850112 0.287152 0.884169 11 1 0 -3.864884 1.813828 0.053232 12 6 0 -4.325591 0.175131 -1.198872 13 6 0 -3.907529 -0.767140 -2.018216 14 1 0 -5.316584 0.575054 -1.328713 15 1 0 -4.528174 -1.137209 -2.811991 16 1 0 -2.941240 -1.219570 -1.913262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084939 0.000000 3 H 1.086067 1.738222 0.000000 4 C 1.519508 2.113136 2.139553 0.000000 5 C 2.537146 3.309699 3.088472 1.316805 0.000000 6 H 2.194850 2.356218 2.670257 1.076505 2.064542 7 H 3.509596 4.166303 4.018727 2.089361 1.073420 8 H 2.807994 3.731182 3.304825 2.090925 1.072111 9 C 1.553565 2.148325 2.167265 2.615034 3.075008 10 H 2.167265 2.656512 3.028506 2.694013 2.849105 11 H 2.148325 2.265592 2.656512 3.444267 4.081319 12 C 2.615034 3.444267 2.694013 3.507307 3.611168 13 C 3.075008 4.081319 2.849105 3.611168 3.485606 14 H 3.522018 4.195508 3.610309 4.515849 4.600656 15 H 4.131718 5.118327 3.808206 4.647508 4.408663 16 H 2.813321 3.883253 2.517679 2.985437 2.800662 6 7 8 9 10 6 H 0.000000 7 H 2.398656 0.000000 8 H 3.033913 1.825611 0.000000 9 C 3.522017 4.131718 2.813321 0.000000 10 H 3.610309 3.808206 2.517679 1.086067 0.000000 11 H 4.195508 5.118327 3.883253 1.084939 1.738222 12 C 4.515849 4.647508 2.985436 1.519508 2.139553 13 C 4.600656 4.408663 2.800662 2.537146 3.088473 14 H 5.515076 5.623372 3.897789 2.194850 2.670257 15 H 5.623373 5.248149 3.633186 3.509596 4.018727 16 H 3.897790 3.633186 2.300438 2.807995 3.304826 11 12 13 14 15 11 H 0.000000 12 C 2.113136 0.000000 13 C 3.309699 1.316805 0.000000 14 H 2.356218 1.076505 2.064542 0.000000 15 H 4.166302 2.089361 1.073420 2.398655 0.000000 16 H 3.731182 2.090926 1.072111 3.033913 1.825611 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 0.584463 1.003901 -0.511659 2 1 0 0.992263 2.008679 -0.546480 3 1 0 0.189364 0.799114 -1.502366 4 6 0 1.738927 0.057876 -0.226785 5 6 0 1.684034 -1.071102 0.448766 6 1 0 2.681159 0.368623 -0.644517 7 1 0 2.555428 -1.680316 0.596286 8 1 0 0.764861 -1.440155 0.859063 9 6 0 -0.584463 1.003901 0.511658 10 1 0 -0.189363 0.799114 1.502366 11 1 0 -0.992263 2.008679 0.546480 12 6 0 -1.738927 0.057876 0.226786 13 6 0 -1.684034 -1.071102 -0.448766 14 1 0 -2.681159 0.368623 0.644518 15 1 0 -2.555428 -1.680315 -0.596286 16 1 0 -0.764862 -1.440155 -0.859064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987569 2.5235303 2.0127097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 222.3068335495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.684221345 A.U. after 10 cycles Convg = 0.8745D-08 -V/T = 2.0019 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 -0.000705493 -0.000728844 0.000663612 2 1 0.000183823 0.000098035 0.000257888 3 1 0.000228493 0.000315828 -0.000065739 4 6 -0.001049929 -0.000269399 -0.001274783 5 6 -0.000391823 0.000913518 -0.001143822 6 1 0.000168721 -0.000045028 -0.000201678 7 1 0.000072141 0.000175136 0.000028933 8 1 -0.001206341 -0.000654124 0.002658082 9 6 0.000671479 -0.000266296 -0.000973406 10 1 -0.000209619 0.000236358 0.000237638 11 1 -0.000172328 0.000238187 -0.000153217 12 6 0.001006204 -0.001009433 0.000876667 13 6 0.000425700 0.000077381 0.001452305 14 1 -0.000175071 -0.000140831 0.000143816 15 1 -0.000060524 0.000164741 0.000076877 16 1 0.001214568 0.000894773 -0.002583169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658082 RMS 0.000813641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988369 RMS 0.000487877 Search for a local minimum. Step number 14 out of a maximum of 99 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 12 13 14 DE= -5.85D-04 DEPred=-1.90D-04 R= 3.08D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.6007D+00 7.5198D-01 Trust test= 3.08D+00 RLast= 2.51D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00166 0.00372 0.00782 0.01203 0.01583 Eigenvalues --- 0.01728 0.02366 0.02871 0.03334 0.03895 Eigenvalues --- 0.03922 0.04935 0.05255 0.06176 0.09846 Eigenvalues --- 0.10350 0.10821 0.11594 0.12545 0.13194 Eigenvalues --- 0.15679 0.15967 0.16000 0.16979 0.18311 Eigenvalues --- 0.22562 0.27100 0.27860 0.28374 0.31601 Eigenvalues --- 0.32506 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37269 0.37430 0.37696 0.50612 Eigenvalues --- 0.50886 0.70833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42011489D-04. Matrix for removal 2 Erem= -231.682633840929 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.83323 0.00000 0.00000 0.00000 0.16677 Point # 5 is marked for removal RFO step: Lambda=-1.45441897D-03 EMin= 1.66470695D-03 Iteration 1 RMS(Cart)= 0.05495967 RMS(Int)= 0.00294065 Iteration 2 RMS(Cart)= 0.00391110 RMS(Int)= 0.00123701 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123699 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123699 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R2 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R3 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R4 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921 R5 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R6 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R7 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R8 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 R9 5.29248 -0.00081 -0.06872 0.13069 0.06122 5.35370 R10 5.29248 -0.00081 -0.06872 0.13069 0.06122 5.35370 R11 4.34720 0.00199 -0.09569 0.32535 0.23065 4.57784 R12 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R13 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R14 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R15 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R16 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R17 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R18 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 A1 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A2 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A3 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87333 A4 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A5 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A6 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A7 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A8 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A9 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A10 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A11 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A12 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A13 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A14 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A15 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 A16 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A17 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87333 A18 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A19 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A20 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A21 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A22 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A23 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A24 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A25 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A26 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A27 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A28 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A29 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A30 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 D1 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46904 D2 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66624 D3 -1.69500 -0.00027 -0.00818 -0.11290 -0.12025 -1.81526 D4 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265 D5 0.47372 -0.00029 -0.00398 -0.10464 -0.10893 0.36479 D6 -2.68047 -0.00007 0.00036 -0.08898 -0.09001 -2.77048 D7 -1.53495 0.00010 0.02724 0.03782 0.06490 -1.47005 D8 0.47347 0.00018 0.02480 0.03182 0.05673 0.53020 D9 2.57796 0.00011 0.02264 0.03226 0.05605 2.63401 D10 2.73982 0.00001 0.02969 0.04381 0.07307 2.81289 D11 -1.53495 0.00010 0.02724 0.03782 0.06490 -1.47005 D12 0.56954 0.00002 0.02509 0.03826 0.06422 0.63377 D13 0.56955 0.00002 0.02509 0.03826 0.06422 0.63377 D14 2.57796 0.00011 0.02264 0.03226 0.05605 2.63401 D15 -1.60073 0.00004 0.02049 0.03271 0.05537 -1.54536 D16 3.13609 0.00025 0.00860 0.01563 0.02263 -3.12447 D17 0.02008 -0.00017 0.01270 0.02707 0.03914 0.05923 D18 0.68913 0.00093 0.00043 0.10425 0.10175 0.79088 D19 0.00760 0.00003 0.00408 -0.00057 0.00291 0.01051 D20 -3.10840 -0.00040 0.00818 0.01087 0.01943 -3.08897 D21 -2.43936 0.00070 -0.00408 0.08804 0.08204 -2.35732 D22 0.60840 0.00041 -0.01191 0.06818 0.05387 0.66227 D23 -2.50880 0.00000 -0.00793 0.07894 0.06951 -2.43929 D24 -1.55229 -0.00069 0.01650 -0.17403 -0.15649 -1.70878 D25 2.45726 0.00033 0.00539 -0.07766 -0.07416 2.38310 D26 -1.55229 -0.00069 0.01650 -0.17403 -0.15649 -1.70878 D27 2.45726 0.00033 0.00539 -0.07766 -0.07416 2.38310 D28 0.47372 -0.00029 -0.00398 -0.10464 -0.10893 0.36479 D29 -2.68047 -0.00007 0.00036 -0.08898 -0.09001 -2.77049 D30 -1.69500 -0.00027 -0.00818 -0.11290 -0.12025 -1.81526 D31 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265 D32 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46903 D33 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66624 D34 0.68913 0.00093 0.00043 0.10425 0.10175 0.79088 D35 3.13609 0.00025 0.00860 0.01563 0.02263 -3.12447 D36 0.02009 -0.00017 0.01270 0.02707 0.03914 0.05923 D37 -2.43936 0.00070 -0.00408 0.08805 0.08204 -2.35732 D38 0.00760 0.00003 0.00408 -0.00057 0.00291 0.01051 D39 -3.10840 -0.00040 0.00818 0.01087 0.01943 -3.08897 D40 0.60840 0.00041 -0.01191 0.06818 0.05387 0.66227 D41 -2.50880 0.00000 -0.00793 0.07894 0.06951 -2.43929 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.221766 0.001800 NO RMS Displacement 0.057355 0.001200 NO Predicted change in Energy=-8.911007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005626 0.754844 -0.149242 2 1 0 -1.632656 1.625012 0.383888 3 1 0 -1.716363 0.892522 -1.188039 4 6 0 -1.289982 -0.459644 0.413226 5 6 0 -1.824077 -1.644577 0.630213 6 1 0 -0.253369 -0.294270 0.648654 7 1 0 -1.258245 -2.456042 1.046451 8 1 0 -2.842633 -1.851227 0.360124 9 6 0 -3.551673 0.773422 -0.039163 10 1 0 -3.851881 0.315513 0.899944 11 1 0 -3.859343 1.813648 0.022425 12 6 0 -4.330502 0.139363 -1.177097 13 6 0 -3.867107 -0.744113 -2.037994 14 1 0 -5.350051 0.473217 -1.257111 15 1 0 -4.474187 -1.139384 -2.829897 16 1 0 -2.868818 -1.130399 -1.952490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086520 0.000000 3 H 1.087073 1.736232 0.000000 4 C 1.517728 2.112836 2.138739 0.000000 5 C 2.529375 3.284438 3.123222 1.317729 0.000000 6 H 2.192643 2.378272 2.631021 1.075798 2.071423 7 H 3.506858 4.151406 4.051630 2.094657 1.073264 8 H 2.784177 3.680876 3.345661 2.085677 1.073829 9 C 1.550072 2.141683 2.168516 2.615407 3.046206 10 H 2.168516 2.627938 3.041882 2.720494 2.833143 11 H 2.141683 2.263709 2.627938 3.452854 4.058453 12 C 2.615407 3.452854 2.720494 3.483203 3.568049 13 C 3.046206 4.058453 2.833143 3.568050 3.479100 14 H 3.534383 4.223569 3.658452 4.488253 4.525432 15 H 4.107044 5.103391 3.798675 4.595548 4.387558 16 H 2.747899 3.818252 2.450459 2.922200 2.833058 6 7 8 9 10 6 H 0.000000 7 H 2.416873 0.000000 8 H 3.035070 1.829517 0.000000 9 C 3.534383 4.107044 2.747899 0.000000 10 H 3.658452 3.798675 2.450459 1.087073 0.000000 11 H 4.223569 5.103391 3.818252 1.086520 1.736232 12 C 4.488253 4.595548 2.922199 1.517728 2.138739 13 C 4.525432 4.387558 2.833058 2.529375 3.123222 14 H 5.495192 5.534423 3.782278 2.192643 2.631020 15 H 5.534423 5.205954 3.653070 3.506858 4.051630 16 H 3.782279 3.653071 2.422490 2.784177 3.345662 11 12 13 14 15 11 H 0.000000 12 C 2.112836 0.000000 13 C 3.284438 1.317729 0.000000 14 H 2.378272 1.075798 2.071423 0.000000 15 H 4.151406 2.094657 1.073264 2.416873 0.000000 16 H 3.680875 2.085677 1.073829 3.035070 1.829517 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 0.581899 1.002008 -0.511932 2 1 0 1.004439 2.002953 -0.521724 3 1 0 0.184413 0.834225 -1.509720 4 6 0 1.722428 0.033468 -0.257718 5 6 0 1.669112 -1.050268 0.489999 6 1 0 2.644077 0.295037 -0.747090 7 1 0 2.523801 -1.682533 0.637115 8 1 0 0.750311 -1.360935 0.950867 9 6 0 -0.581899 1.002009 0.511932 10 1 0 -0.184413 0.834225 1.509720 11 1 0 -1.004439 2.002953 0.521724 12 6 0 -1.722427 0.033468 0.257718 13 6 0 -1.669112 -1.050268 -0.489999 14 1 0 -2.644076 0.295037 0.747091 15 1 0 -2.523801 -1.682532 -0.637115 16 1 0 -0.750311 -1.360934 -0.950868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783675 2.5407007 2.0538482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 222.8117891979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.685262614 A.U. after 12 cycles Convg = 0.3163D-08 -V/T = 2.0019 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 0.000656166 0.000983761 -0.000291548 2 1 0.000410287 -0.000674936 0.000279625 3 1 -0.000546371 0.000163852 0.000136235 4 6 -0.003385582 -0.001462899 0.000306129 5 6 -0.000587894 0.001875950 -0.003342388 6 1 0.000475750 -0.000345553 0.000416722 7 1 0.000352480 0.000285384 -0.000352104 8 1 -0.000049250 -0.001068109 0.003920105 9 6 -0.000599175 0.000683572 0.000810594 10 1 0.000558049 0.000177811 -0.000029871 11 1 -0.000446013 -0.000370279 -0.000605005 12 6 0.003293228 -0.001238757 -0.001147166 13 6 0.000638632 -0.000390874 0.003804686 14 1 -0.000488173 -0.000017926 -0.000529874 15 1 -0.000340778 0.000056690 0.000458595 16 1 0.000058644 0.001342314 -0.003834735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003920105 RMS 0.001423334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639727 RMS 0.000744097 Search for a local minimum. Step number 15 out of a maximum of 99 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 14 15 DE= -1.04D-03 DEPred=-8.91D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.6007D+00 1.8025D+00 Trust test= 1.17D+00 RLast= 6.01D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00350 0.00812 0.01245 0.01599 Eigenvalues --- 0.01799 0.02500 0.03105 0.03329 0.04212 Eigenvalues --- 0.04302 0.04998 0.05260 0.06385 0.09904 Eigenvalues --- 0.10293 0.10431 0.10893 0.12585 0.13013 Eigenvalues --- 0.15335 0.15734 0.16000 0.16935 0.18741 Eigenvalues --- 0.21733 0.26178 0.27697 0.28464 0.32400 Eigenvalues --- 0.33224 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37507 0.37651 0.50383 Eigenvalues --- 0.50803 0.71551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.55667718D-04. Matrix for removal 2 Erem= -231.683207825394 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.99735 0.00000 0.00000 0.00000 0.00265 Point # 5 is marked for removal RFO step: Lambda=-1.13573237D-03 EMin= 1.15595278D-03 Iteration 1 RMS(Cart)= 0.05003096 RMS(Int)= 0.00979302 Iteration 2 RMS(Cart)= 0.00909199 RMS(Int)= 0.00131259 Iteration 3 RMS(Cart)= 0.00006931 RMS(Int)= 0.00131133 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R2 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R3 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R4 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222 R5 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R6 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R7 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R8 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R9 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47898 R10 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R11 4.57784 0.00264 -0.00173 0.32827 0.32657 4.90441 R12 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R13 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R14 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R15 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R16 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R17 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R18 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 A1 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A2 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A3 1.87333 0.00076 0.00001 -0.00013 0.00098 1.87430 A4 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A5 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A6 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A7 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A8 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A9 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A10 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A11 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A12 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A13 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A14 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A15 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793 A16 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A17 1.87333 0.00076 0.00001 -0.00013 0.00098 1.87430 A18 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A19 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A20 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A21 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A22 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A23 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A24 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A25 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A26 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A27 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A28 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A29 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A30 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793 D1 2.46904 0.00026 0.00032 -0.09797 -0.09750 2.37153 D2 -0.66624 0.00015 0.00031 -0.08899 -0.08946 -0.75570 D3 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461 D4 1.33265 0.00041 0.00032 -0.09125 -0.09131 1.24134 D5 0.36479 -0.00003 0.00032 -0.09831 -0.09872 0.26608 D6 -2.77048 -0.00015 0.00032 -0.08932 -0.09068 -2.86116 D7 -1.47005 0.00031 0.00008 0.05570 0.05550 -1.41455 D8 0.53020 0.00067 0.00009 0.05307 0.05321 0.58342 D9 2.63401 0.00064 0.00007 0.05336 0.05441 2.68842 D10 2.81289 -0.00005 0.00007 0.05834 0.05778 2.87068 D11 -1.47005 0.00031 0.00008 0.05570 0.05550 -1.41455 D12 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046 D13 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046 D14 2.63401 0.00064 0.00007 0.05336 0.05441 2.68842 D15 -1.54536 0.00061 0.00005 0.05365 0.05560 -1.48976 D16 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433 D17 0.05923 -0.00077 -0.00001 0.00869 0.00731 0.06653 D18 0.79088 0.00060 -0.00035 0.08864 0.08563 0.87651 D19 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220 D20 -3.08897 -0.00065 0.00000 -0.00072 -0.00115 -3.09012 D21 -2.35732 0.00072 -0.00034 0.07922 0.07718 -2.28014 D22 0.66227 0.00067 -0.00031 0.06664 0.06319 0.72546 D23 -2.43929 0.00002 -0.00034 0.06376 0.06053 -2.37877 D24 -1.70878 -0.00016 0.00073 -0.14495 -0.14311 -1.85189 D25 2.38310 0.00080 0.00034 -0.06214 -0.06400 2.31910 D26 -1.70878 -0.00016 0.00073 -0.14495 -0.14311 -1.85189 D27 2.38310 0.00080 0.00034 -0.06214 -0.06400 2.31910 D28 0.36479 -0.00003 0.00032 -0.09831 -0.09872 0.26607 D29 -2.77049 -0.00015 0.00032 -0.08932 -0.09068 -2.86116 D30 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461 D31 1.33265 0.00041 0.00032 -0.09125 -0.09131 1.24134 D32 2.46903 0.00026 0.00032 -0.09797 -0.09750 2.37153 D33 -0.66624 0.00015 0.00031 -0.08899 -0.08946 -0.75570 D34 0.79088 0.00060 -0.00035 0.08864 0.08563 0.87651 D35 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433 D36 0.05923 -0.00077 -0.00001 0.00869 0.00731 0.06653 D37 -2.35732 0.00072 -0.00034 0.07922 0.07718 -2.28014 D38 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220 D39 -3.08897 -0.00065 0.00000 -0.00072 -0.00115 -3.09012 D40 0.66227 0.00067 -0.00031 0.06664 0.06319 0.72546 D41 -2.43929 0.00002 -0.00034 0.06376 0.06053 -2.37877 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.208973 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-7.804034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007487 0.753837 -0.149159 2 1 0 -1.631929 1.609063 0.407187 3 1 0 -1.716780 0.920770 -1.183542 4 6 0 -1.296136 -0.478230 0.380454 5 6 0 -1.858832 -1.636715 0.661671 6 1 0 -0.240056 -0.346357 0.538070 7 1 0 -1.299581 -2.462408 1.057549 8 1 0 -2.901363 -1.799174 0.465959 9 6 0 -3.549877 0.772525 -0.039839 10 1 0 -3.849620 0.341240 0.912249 11 1 0 -3.860609 1.813805 -0.005791 12 6 0 -4.326153 0.105132 -1.160767 13 6 0 -3.831327 -0.721982 -2.060115 14 1 0 -5.368722 0.368563 -1.195321 15 1 0 -4.433120 -1.140893 -2.843446 16 1 0 -2.804922 -1.031293 -2.011268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087188 0.000000 3 H 1.087347 1.735329 0.000000 4 C 1.518058 2.114300 2.140146 0.000000 5 C 2.528691 3.263636 3.156852 1.318255 0.000000 6 H 2.192378 2.403770 2.598129 1.075890 2.073822 7 H 3.507350 4.136460 4.079514 2.096528 1.072963 8 H 2.774032 3.637444 3.394435 2.080615 1.073111 9 C 1.546372 2.139661 2.165705 2.611586 3.025919 10 H 2.165705 2.603961 3.045849 2.733974 2.817504 11 H 2.139661 2.275848 2.603961 3.461088 4.044589 12 C 2.611586 3.461088 2.733974 3.449156 3.527461 13 C 3.025919 4.044589 2.817503 3.527462 3.483617 14 H 3.541298 4.250940 3.693474 4.448155 4.448470 15 H 4.090584 5.096621 3.792657 4.546793 4.377059 16 H 2.700007 3.767800 2.383219 2.881432 2.899349 6 7 8 9 10 6 H 0.000000 7 H 2.422834 0.000000 8 H 3.032892 1.831819 0.000000 9 C 3.541298 4.090584 2.700008 0.000000 10 H 3.693474 3.792657 2.383220 1.087347 0.000000 11 H 4.250940 5.096621 3.767800 1.087188 1.735329 12 C 4.448155 4.546793 2.881431 1.518058 2.140146 13 C 4.448470 4.377059 2.899349 2.528691 3.156853 14 H 5.460675 5.444972 3.680597 2.192378 2.598128 15 H 5.444973 5.175251 3.705641 3.507350 4.079514 16 H 3.680598 3.705641 2.595303 2.774032 3.394435 11 12 13 14 15 11 H 0.000000 12 C 2.114300 0.000000 13 C 3.263636 1.318255 0.000000 14 H 2.403770 1.075890 2.073822 0.000000 15 H 4.136460 2.096528 1.072963 2.422834 0.000000 16 H 3.637444 2.080615 1.073111 3.032892 1.831819 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 0.577558 1.003827 -0.514046 2 1 0 1.018641 1.997495 -0.507190 3 1 0 0.171622 0.865321 -1.513224 4 6 0 1.700818 0.008612 -0.285285 5 6 0 1.661321 -1.031736 0.523364 6 1 0 2.596598 0.215730 -0.844051 7 1 0 2.502847 -1.683843 0.656935 8 1 0 0.760453 -1.278919 1.051479 9 6 0 -0.577558 1.003827 0.514046 10 1 0 -0.171622 0.865321 1.513224 11 1 0 -1.018641 1.997495 0.507189 12 6 0 -1.700818 0.008612 0.285285 13 6 0 -1.661321 -1.031736 -0.523364 14 1 0 -2.596598 0.215729 0.844051 15 1 0 -2.502847 -1.683842 -0.656935 16 1 0 -0.760454 -1.278919 -1.051480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4388482 2.5557388 2.0917763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.1915819574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.686189348 A.U. after 12 cycles Convg = 0.2789D-08 -V/T = 2.0019 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 0.001229609 0.000843806 -0.000424534 2 1 0.000442728 -0.000903275 0.000394610 3 1 -0.000452571 -0.000019732 0.000278742 4 6 -0.003297500 -0.001529365 0.000771079 5 6 -0.000446727 0.003778509 -0.003679654 6 1 0.000462860 -0.000344981 0.000516057 7 1 0.000329658 0.000132256 -0.000531572 8 1 -0.000041603 -0.002154543 0.003503862 9 6 -0.001182689 0.000528917 0.000851865 10 1 0.000455782 0.000113663 -0.000249499 11 1 -0.000490371 -0.000490610 -0.000828534 12 6 0.003210207 -0.001024246 -0.001566019 13 6 0.000609669 0.000989377 0.005163913 14 1 -0.000473351 0.000038066 -0.000611602 15 1 -0.000331011 -0.000172262 0.000519116 16 1 -0.000024690 0.000214419 -0.004107831 ------------------------------------------------------------------- Cartesian Forces: Max 0.005163913 RMS 0.001627977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002823616 RMS 0.000795077 Search for a local minimum. Step number 16 out of a maximum of 99 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 15 16 DE= -9.27D-04 DEPred=-7.80D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.6007D+00 1.8712D+00 Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00088 0.00331 0.00851 0.01338 0.01611 Eigenvalues --- 0.01887 0.02549 0.03263 0.03486 0.04481 Eigenvalues --- 0.04699 0.05112 0.05281 0.06406 0.09704 Eigenvalues --- 0.09755 0.09941 0.10485 0.11961 0.12595 Eigenvalues --- 0.14711 0.15602 0.15999 0.16357 0.19280 Eigenvalues --- 0.21241 0.26198 0.27511 0.28694 0.32940 Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49807 Eigenvalues --- 0.50943 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.69650246D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684221344831 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.91461 0.00000 0.00000 0.00149 0.08391 Point # 5 is marked for removal RFO step: Lambda=-1.06654472D-03 EMin= 8.84856090D-04 Iteration 1 RMS(Cart)= 0.03405412 RMS(Int)= 0.00765140 Iteration 2 RMS(Cart)= 0.00669011 RMS(Int)= 0.00046345 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046214 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R2 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R3 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R4 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842 R5 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R6 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R7 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R8 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R9 5.47898 -0.00098 -0.02861 0.15732 0.12903 5.60801 R10 5.47897 -0.00098 -0.02861 0.15732 0.12903 5.60801 R11 4.90441 0.00240 -0.06979 0.36597 0.29590 5.20031 R12 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R13 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R14 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R15 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R16 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R17 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R18 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 A1 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A2 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A3 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A4 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A5 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A6 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A7 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A8 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A9 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A10 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A11 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A12 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A13 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A14 2.30624 -0.00052 0.00401 -0.02071 -0.01770 2.28854 A15 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457 A16 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A17 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A18 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A19 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A20 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A21 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A22 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A23 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A24 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A25 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A26 2.30624 -0.00052 0.00401 -0.02071 -0.01770 2.28854 A27 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A28 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A29 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A30 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457 D1 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30613 D2 -0.75570 0.00014 0.01925 -0.07839 -0.05896 -0.81467 D3 -1.91461 0.00045 0.02257 -0.08697 -0.06482 -1.97943 D4 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296 D5 0.26608 -0.00007 0.02145 -0.08901 -0.06767 0.19840 D6 -2.86116 -0.00023 0.01908 -0.08074 -0.06123 -2.92239 D7 -1.41455 0.00032 -0.00813 0.05720 0.04909 -1.36545 D8 0.58342 0.00080 -0.00702 0.06155 0.05452 0.63794 D9 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007 D10 2.87068 -0.00017 -0.00924 0.05285 0.04366 2.91434 D11 -1.41455 0.00032 -0.00813 0.05720 0.04909 -1.36545 D12 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668 D13 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668 D14 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007 D15 -1.48976 0.00069 -0.00778 0.05748 0.04878 -1.44099 D16 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010 D17 0.06653 -0.00092 -0.00439 -0.00691 -0.01117 0.05536 D18 0.87651 0.00037 -0.02020 0.07484 0.05595 0.93247 D19 0.01220 -0.00012 -0.00018 -0.00262 -0.00249 0.00971 D20 -3.09012 -0.00074 -0.00192 -0.01557 -0.01789 -3.10801 D21 -2.28014 0.00055 -0.01772 0.06618 0.04924 -2.23090 D22 0.72546 0.00037 -0.01339 0.05428 0.04189 0.76735 D23 -2.37877 -0.00022 -0.01503 0.04203 0.02730 -2.35147 D24 -1.85189 0.00044 0.03447 -0.10928 -0.07463 -1.92652 D25 2.31910 0.00101 0.01601 -0.03562 -0.01942 2.29968 D26 -1.85189 0.00044 0.03447 -0.10928 -0.07463 -1.92652 D27 2.31910 0.00101 0.01601 -0.03562 -0.01942 2.29968 D28 0.26607 -0.00007 0.02145 -0.08901 -0.06767 0.19840 D29 -2.86116 -0.00023 0.01908 -0.08074 -0.06123 -2.92239 D30 -1.91461 0.00045 0.02257 -0.08697 -0.06482 -1.97943 D31 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296 D32 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30612 D33 -0.75570 0.00014 0.01925 -0.07839 -0.05896 -0.81467 D34 0.87651 0.00037 -0.02020 0.07484 0.05595 0.93247 D35 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010 D36 0.06653 -0.00092 -0.00439 -0.00691 -0.01117 0.05536 D37 -2.28014 0.00055 -0.01772 0.06618 0.04924 -2.23090 D38 0.01220 -0.00012 -0.00018 -0.00262 -0.00249 0.00971 D39 -3.09012 -0.00074 -0.00192 -0.01557 -0.01789 -3.10801 D40 0.72546 0.00037 -0.01339 0.05428 0.04189 0.76735 D41 -2.37877 -0.00022 -0.01503 0.04203 0.02730 -2.35147 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.163666 0.001800 NO RMS Displacement 0.038697 0.001200 NO Predicted change in Energy=-6.364443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008133 0.757128 -0.144504 2 1 0 -1.626526 1.594060 0.434897 3 1 0 -1.712631 0.945496 -1.173347 4 6 0 -1.308259 -0.490940 0.359355 5 6 0 -1.879522 -1.633239 0.679606 6 1 0 -0.242512 -0.384651 0.468996 7 1 0 -1.313542 -2.462829 1.056715 8 1 0 -2.933280 -1.779231 0.552567 9 6 0 -3.548937 0.777828 -0.041819 10 1 0 -3.852022 0.367587 0.917953 11 1 0 -3.866399 1.817529 -0.037011 12 6 0 -4.315256 0.081974 -1.150833 13 6 0 -3.810117 -0.710246 -2.073314 14 1 0 -5.369993 0.297792 -1.160201 15 1 0 -4.419232 -1.142582 -2.843269 16 1 0 -2.770152 -0.967792 -2.071900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087100 0.000000 3 H 1.086886 1.736231 0.000000 4 C 1.517026 2.110503 2.139168 0.000000 5 C 2.531709 3.246436 3.179805 1.316719 0.000000 6 H 2.190310 2.414944 2.574458 1.076632 2.069572 7 H 3.506209 4.116183 4.092570 2.091575 1.072737 8 H 2.788354 3.619467 3.448608 2.082719 1.071382 9 C 1.544360 2.142232 2.163443 2.606021 3.020040 10 H 2.163443 2.586584 3.047049 2.742231 2.819728 11 H 2.142232 2.299928 2.586584 3.468460 4.045864 12 C 2.606021 3.468460 2.742231 3.413346 3.496464 13 C 3.020040 4.045864 2.819728 3.496465 3.486787 14 H 3.541854 4.270620 3.714295 4.407814 4.392853 15 H 4.087251 5.102429 3.804523 4.512159 4.370528 16 H 2.696456 3.762312 2.363560 2.876720 2.967630 6 7 8 9 10 6 H 0.000000 7 H 2.410673 0.000000 8 H 3.031842 1.828940 0.000000 9 C 3.541854 4.087251 2.696456 0.000000 10 H 3.714295 3.804522 2.363561 1.086886 0.000000 11 H 4.270620 5.102429 3.762313 1.087100 1.736231 12 C 4.407815 4.512159 2.876719 1.517026 2.139168 13 C 4.392853 4.370528 2.967629 2.531709 3.179805 14 H 5.423198 5.384286 3.631138 2.190310 2.574457 15 H 5.384287 5.157347 3.760994 3.506209 4.092570 16 H 3.631139 3.760994 2.751885 2.788354 3.448608 11 12 13 14 15 11 H 0.000000 12 C 2.110503 0.000000 13 C 3.246436 1.316719 0.000000 14 H 2.414944 1.076632 2.069572 0.000000 15 H 4.116183 2.091575 1.072737 2.410672 0.000000 16 H 3.619467 2.082719 1.071382 3.031842 1.828941 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 0.576127 1.009703 -0.514140 2 1 0 1.039283 1.992960 -0.492248 3 1 0 0.166986 0.893454 -1.514346 4 6 0 1.679967 -0.008807 -0.300736 5 6 0 1.657836 -1.022392 0.539446 6 1 0 2.557400 0.159959 -0.901373 7 1 0 2.495231 -1.683574 0.650678 8 1 0 0.787921 -1.233825 1.128006 9 6 0 -0.576127 1.009703 0.514140 10 1 0 -0.166985 0.893454 1.514346 11 1 0 -1.039282 1.992960 0.492248 12 6 0 -1.679967 -0.008807 0.300736 13 6 0 -1.657836 -1.022392 -0.539446 14 1 0 -2.557400 0.159959 0.901373 15 1 0 -2.495231 -1.683574 -0.650678 16 1 0 -0.787921 -1.233824 -1.128007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958279 2.5713025 2.1155026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.4400880879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.686984388 A.U. after 10 cycles Convg = 0.6687D-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 0.000536722 0.000122191 0.000137856 2 1 -0.000016559 -0.000239795 0.000204498 3 1 -0.000170675 0.000047119 0.000104040 4 6 -0.001072588 -0.000220813 0.000504141 5 6 -0.000407707 0.002724478 -0.001830994 6 1 0.000184971 -0.000229737 -0.000001651 7 1 0.000232713 -0.000285744 -0.000471847 8 1 -0.000824805 -0.002063085 0.001989843 9 6 -0.000525301 0.000211943 -0.000033840 10 1 0.000175261 0.000087067 -0.000062267 11 1 0.000005558 -0.000082040 -0.000304687 12 6 0.001066326 0.000037703 -0.000561137 13 6 0.000540953 0.001174242 0.003044688 14 1 -0.000198912 -0.000178118 -0.000125317 15 1 -0.000259142 -0.000487754 0.000231047 16 1 0.000733184 -0.000617658 -0.002824374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044688 RMS 0.000961775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568751 RMS 0.000443669 Search for a local minimum. Step number 17 out of a maximum of 99 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 16 17 DE= -7.95D-04 DEPred=-6.36D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.6007D+00 1.4576D+00 Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00090 0.00336 0.00886 0.01342 0.01614 Eigenvalues --- 0.01956 0.02514 0.03302 0.03692 0.04514 Eigenvalues --- 0.04637 0.04936 0.05314 0.05416 0.07942 Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579 Eigenvalues --- 0.13927 0.15412 0.15997 0.16343 0.19726 Eigenvalues --- 0.21051 0.26253 0.27364 0.28573 0.33319 Eigenvalues --- 0.34099 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37397 0.37633 0.49354 Eigenvalues --- 0.51000 0.67545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.54135937D-05. Matrix for removal 2 Erem= -231.684221344831 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.98001 0.00000 0.00000 0.00000 0.01999 Point # 5 is marked for removal RFO step: Lambda=-8.27008115D-04 EMin= 8.97727911D-04 Iteration 1 RMS(Cart)= 0.03940347 RMS(Int)= 0.00928927 Iteration 2 RMS(Cart)= 0.00826358 RMS(Int)= 0.00047555 Iteration 3 RMS(Cart)= 0.00006510 RMS(Int)= 0.00047351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R2 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R3 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R4 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116 R5 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R6 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R7 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R8 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R9 5.60801 -0.00069 -0.00715 0.13476 0.12788 5.73589 R10 5.60801 -0.00069 -0.00715 0.13476 0.12788 5.73589 R11 5.20031 0.00157 -0.01918 0.33591 0.31630 5.51661 R12 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R13 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R14 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R15 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R16 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R17 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R18 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 A1 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A2 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A3 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A4 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A5 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A6 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A7 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A8 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A9 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A10 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A11 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A12 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A13 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A14 2.28854 -0.00064 0.00128 -0.03160 -0.03168 2.25686 A15 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 A16 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A17 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A18 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A19 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A20 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A21 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A22 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A23 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A24 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A25 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A26 2.28854 -0.00064 0.00128 -0.03160 -0.03168 2.25686 A27 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A28 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A29 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A30 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 D1 2.30613 0.00006 0.00644 -0.08145 -0.07528 2.23084 D2 -0.81467 -0.00006 0.00568 -0.07982 -0.07431 -0.88897 D3 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05197 D4 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139 D5 0.19840 -0.00004 0.00633 -0.08443 -0.07846 0.11994 D6 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988 D7 -1.36545 0.00011 -0.00371 0.06339 0.05960 -1.30586 D8 0.63794 0.00023 -0.00350 0.06712 0.06368 0.70162 D9 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473 D10 2.91434 0.00000 -0.00392 0.05966 0.05551 2.96985 D11 -1.36545 0.00011 -0.00371 0.06339 0.05960 -1.30586 D12 0.73668 0.00023 -0.00366 0.06436 0.06057 0.79725 D13 0.73668 0.00023 -0.00366 0.06436 0.06057 0.79725 D14 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473 D15 -1.44099 0.00046 -0.00340 0.06905 0.06564 -1.37535 D16 -3.11010 -0.00027 -0.00091 0.00148 0.00076 -3.10935 D17 0.05536 -0.00047 -0.00106 -0.00932 -0.01072 0.04464 D18 0.93247 0.00041 -0.00570 0.07060 0.06489 0.99736 D19 0.00971 -0.00014 -0.00013 -0.00018 -0.00021 0.00951 D20 -3.10801 -0.00034 -0.00027 -0.01097 -0.01168 -3.11969 D21 -2.23090 0.00054 -0.00491 0.06894 0.06393 -2.16697 D22 0.76735 0.00013 -0.00359 0.04427 0.04027 0.80761 D23 -2.35147 -0.00007 -0.00373 0.03401 0.02935 -2.32212 D24 -1.92652 0.00055 0.00881 -0.07794 -0.06803 -1.99455 D25 2.29968 0.00069 0.00381 -0.01618 -0.01370 2.28597 D26 -1.92652 0.00055 0.00881 -0.07794 -0.06803 -1.99455 D27 2.29968 0.00069 0.00381 -0.01618 -0.01370 2.28597 D28 0.19840 -0.00004 0.00633 -0.08443 -0.07846 0.11994 D29 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988 D30 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05198 D31 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139 D32 2.30612 0.00006 0.00644 -0.08145 -0.07528 2.23084 D33 -0.81467 -0.00006 0.00568 -0.07982 -0.07431 -0.88897 D34 0.93247 0.00041 -0.00570 0.07060 0.06489 0.99736 D35 -3.11010 -0.00027 -0.00091 0.00148 0.00076 -3.10935 D36 0.05536 -0.00047 -0.00106 -0.00932 -0.01072 0.04464 D37 -2.23090 0.00054 -0.00491 0.06894 0.06393 -2.16697 D38 0.00971 -0.00014 -0.00013 -0.00018 -0.00021 0.00951 D39 -3.10801 -0.00034 -0.00027 -0.01097 -0.01168 -3.11969 D40 0.76735 0.00013 -0.00359 0.04427 0.04027 0.80761 D41 -2.35147 -0.00007 -0.00373 0.03401 0.02935 -2.32212 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.171192 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-5.265466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009353 0.765108 -0.135142 2 1 0 -1.624233 1.580440 0.472405 3 1 0 -1.706081 0.980378 -1.156001 4 6 0 -1.327063 -0.503506 0.334917 5 6 0 -1.907610 -1.628677 0.693035 6 1 0 -0.253423 -0.430894 0.385866 7 1 0 -1.333113 -2.465825 1.040692 8 1 0 -2.969557 -1.761505 0.643158 9 6 0 -3.547041 0.789615 -0.045028 10 1 0 -3.856051 0.406481 0.923575 11 1 0 -3.868808 1.827753 -0.075577 12 6 0 -4.297748 0.056627 -1.138198 13 6 0 -3.781545 -0.700633 -2.082331 14 1 0 -5.363596 0.211995 -1.118175 15 1 0 -4.400199 -1.155345 -2.832152 16 1 0 -2.731093 -0.904126 -2.137153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087290 0.000000 3 H 1.086494 1.737378 0.000000 4 C 1.515208 2.109513 2.137382 0.000000 5 C 2.535041 3.229151 3.204172 1.315787 0.000000 6 H 2.187501 2.435586 2.545439 1.077298 2.065278 7 H 3.504113 4.096335 4.103764 2.085390 1.073186 8 H 2.812741 3.606613 3.514437 2.091737 1.071384 9 C 1.540521 2.142506 2.158654 2.597079 3.013405 10 H 2.158654 2.561786 3.045713 2.751431 2.826914 11 H 2.142507 2.323696 2.561786 3.473289 4.047712 12 C 2.597079 3.473289 2.751431 3.362854 3.450569 13 C 3.013405 4.047712 2.826913 3.450569 3.474990 14 H 3.538818 4.287823 3.737547 4.349369 4.314208 15 H 4.083889 5.109854 3.824797 4.460873 4.343269 16 H 2.704681 3.769351 2.358954 2.871050 3.035303 6 7 8 9 10 6 H 0.000000 7 H 2.394884 0.000000 8 H 3.035475 1.825390 0.000000 9 C 3.538818 4.083889 2.704681 0.000000 10 H 3.737547 3.824797 2.358955 1.086494 0.000000 11 H 4.287823 5.109854 3.769351 1.087290 1.737378 12 C 4.349369 4.460872 2.871049 1.515208 2.137382 13 C 4.314209 4.343270 3.035302 2.535041 3.204173 14 H 5.365567 5.298699 3.567690 2.187501 2.545439 15 H 5.298700 5.111095 3.806828 3.504113 4.103764 16 H 3.567691 3.806829 2.919262 2.812741 3.514438 11 12 13 14 15 11 H 0.000000 12 C 2.109513 0.000000 13 C 3.229151 1.315787 0.000000 14 H 2.435586 1.077298 2.065278 0.000000 15 H 4.096335 2.085390 1.073186 2.394884 0.000000 16 H 3.606612 2.091737 1.071384 3.035475 1.825390 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 0.575800 1.020513 -0.511621 2 1 0 1.062949 1.991633 -0.469074 3 1 0 0.165547 0.932561 -1.513832 4 6 0 1.651630 -0.028219 -0.315141 5 6 0 1.646210 -1.014513 0.555772 6 1 0 2.503948 0.091230 -0.963105 7 1 0 2.475157 -1.691379 0.635941 8 1 0 0.816297 -1.190727 1.210033 9 6 0 -0.575800 1.020513 0.511621 10 1 0 -0.165547 0.932562 1.513832 11 1 0 -1.062949 1.991633 0.469074 12 6 0 -1.651630 -0.028219 0.315141 13 6 0 -1.646210 -1.014513 -0.555772 14 1 0 -2.503948 0.091229 0.963106 15 1 0 -2.475157 -1.691378 -0.635941 16 1 0 -0.816298 -1.190727 -1.210034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3269873 2.6063066 2.1483332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.8146653661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687543139 A.U. after 11 cycles Convg = 0.3046D-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 0.000092859 -0.000137414 0.000228635 2 1 -0.000123949 0.000046192 0.000022009 3 1 0.000268852 0.000038305 -0.000031242 4 6 0.000599873 0.000367725 -0.000011265 5 6 -0.000107112 0.000938617 0.000149458 6 1 -0.000121772 -0.000108218 -0.000133656 7 1 -0.000089190 -0.000423487 -0.000422616 8 1 -0.000438333 -0.000866129 0.000653644 9 6 -0.000096785 0.000022549 -0.000264390 10 1 -0.000266501 0.000030486 0.000052657 11 1 0.000126987 0.000042704 0.000005664 12 6 -0.000575919 0.000332991 0.000229399 13 6 0.000168216 0.000849015 0.000407042 14 1 0.000112185 -0.000172251 0.000046344 15 1 0.000054446 -0.000593008 0.000106170 16 1 0.000396143 -0.000368077 -0.001037854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037854 RMS 0.000374296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497505 RMS 0.000196106 Search for a local minimum. Step number 18 out of a maximum of 99 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 17 18 DE= -5.59D-04 DEPred=-5.27D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.6007D+00 1.6151D+00 Trust test= 1.06D+00 RLast= 5.38D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00100 0.00342 0.00932 0.01375 0.01617 Eigenvalues --- 0.02019 0.02501 0.03337 0.03899 0.03917 Eigenvalues --- 0.04653 0.05071 0.05394 0.05557 0.07884 Eigenvalues --- 0.09561 0.09851 0.10446 0.11226 0.12550 Eigenvalues --- 0.13697 0.15166 0.15996 0.16350 0.20230 Eigenvalues --- 0.20710 0.26364 0.27169 0.28588 0.33385 Eigenvalues --- 0.34829 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37410 0.37625 0.48928 Eigenvalues --- 0.51053 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71715723D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68006 -0.68596 0.02867 0.28789 -0.31067 Iteration 1 RMS(Cart)= 0.04889581 RMS(Int)= 0.00935939 Iteration 2 RMS(Cart)= 0.00827251 RMS(Int)= 0.00373589 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00373567 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373567 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R2 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R3 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R4 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484 R5 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R6 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R7 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R8 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R9 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R10 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R11 5.51661 0.00047 0.29245 0.01760 0.30717 5.82377 R12 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R13 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R14 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R15 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R16 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R17 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R18 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 A1 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A2 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A3 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A4 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A5 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A6 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A7 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A8 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A9 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A10 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A11 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A12 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A13 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A14 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A15 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 A16 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A17 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A18 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A19 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A20 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A21 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A22 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A23 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A24 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A25 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A26 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A27 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A28 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A29 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A30 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 D1 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929 D2 -0.88897 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050 D3 -2.05197 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479 D4 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860 D5 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568 D6 -2.99988 -0.00009 -0.08236 -0.00816 -0.09424 -3.09411 D7 -1.30586 -0.00003 0.06166 0.00533 0.06646 -1.23940 D8 0.70162 -0.00005 0.06182 0.00419 0.06666 0.76828 D9 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486 D10 2.96985 -0.00001 0.06151 0.00646 0.06626 3.03610 D11 -1.30586 -0.00003 0.06166 0.00533 0.06646 -1.23940 D12 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718 D13 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718 D14 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486 D15 -1.37535 0.00022 0.06282 0.00535 0.07360 -1.30175 D16 -3.10935 -0.00025 0.00775 -0.00700 -0.00254 -3.11189 D17 0.04464 -0.00009 0.00510 -0.00400 -0.00228 0.04236 D18 0.99736 0.00010 0.07736 0.00049 0.07104 1.06840 D19 0.00951 -0.00019 0.00082 -0.00264 -0.00256 0.00695 D20 -3.11969 -0.00002 -0.00183 0.00036 -0.00229 -3.12198 D21 -2.16697 0.00016 0.07043 0.00485 0.07103 -2.09595 D22 0.80761 0.00000 0.04531 0.00492 0.04128 0.84889 D23 -2.32212 0.00015 0.04277 0.00776 0.04158 -2.28055 D24 -1.99455 0.00024 -0.09770 -0.00345 -0.09511 -2.08966 D25 2.28597 0.00002 -0.03370 -0.00561 -0.04719 2.23878 D26 -1.99455 0.00024 -0.09770 -0.00345 -0.09511 -2.08966 D27 2.28597 0.00002 -0.03370 -0.00561 -0.04719 2.23878 D28 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568 D29 -2.99988 -0.00009 -0.08236 -0.00816 -0.09424 -3.09411 D30 -2.05198 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479 D31 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860 D32 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929 D33 -0.88897 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050 D34 0.99736 0.00010 0.07736 0.00049 0.07104 1.06840 D35 -3.10935 -0.00025 0.00775 -0.00700 -0.00254 -3.11189 D36 0.04464 -0.00009 0.00510 -0.00400 -0.00228 0.04236 D37 -2.16697 0.00016 0.07043 0.00485 0.07103 -2.09594 D38 0.00951 -0.00019 0.00082 -0.00264 -0.00256 0.00695 D39 -3.11969 -0.00002 -0.00183 0.00036 -0.00229 -3.12198 D40 0.80761 0.00000 0.04531 0.00492 0.04128 0.84889 D41 -2.32212 0.00015 0.04277 0.00776 0.04158 -2.28055 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.206129 0.001800 NO RMS Displacement 0.054425 0.001200 NO Predicted change in Energy=-1.001857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010480 0.772046 -0.127355 2 1 0 -1.623550 1.564832 0.509008 3 1 0 -1.695524 1.019195 -1.137649 4 6 0 -1.346195 -0.518967 0.302640 5 6 0 -1.943412 -1.619966 0.708694 6 1 0 -0.269643 -0.488116 0.278160 7 1 0 -1.372602 -2.474935 1.018031 8 1 0 -3.011005 -1.717068 0.738168 9 6 0 -3.545333 0.799659 -0.047528 10 1 0 -3.863814 0.449426 0.930676 11 1 0 -3.869751 1.835729 -0.114555 12 6 0 -4.280245 0.024435 -1.120756 13 6 0 -3.744973 -0.686829 -2.090980 14 1 0 -5.353060 0.102916 -1.062240 15 1 0 -4.361800 -1.178135 -2.819422 16 1 0 -2.685126 -0.816337 -2.191000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087742 0.000000 3 H 1.086727 1.736197 0.000000 4 C 1.514228 2.112282 2.135979 0.000000 5 C 2.534798 3.207043 3.230418 1.316718 0.000000 6 H 2.187000 2.470011 2.511899 1.077272 2.065901 7 H 3.501669 4.079436 4.118274 2.082856 1.073539 8 H 2.818842 3.570492 3.568797 2.096836 1.072405 9 C 1.537175 2.142072 2.158323 2.587973 2.998768 10 H 2.158323 2.537857 3.050260 2.769588 2.831890 11 H 2.142072 2.346835 2.537857 3.476634 4.041083 12 C 2.587973 3.476634 2.769588 3.306054 3.392894 13 C 2.998768 4.041083 2.831890 3.392894 3.457534 14 H 3.534768 4.302937 3.771316 4.278388 4.210728 15 H 4.071749 5.108848 3.842610 4.390404 4.300165 16 H 2.690119 3.753259 2.336244 2.845946 3.099062 6 7 8 9 10 6 H 0.000000 7 H 2.389849 0.000000 8 H 3.039242 1.826759 0.000000 9 C 3.534768 4.071749 2.690119 0.000000 10 H 3.771316 3.842610 2.336245 1.086727 0.000000 11 H 4.302937 5.108848 3.753259 1.087742 1.736197 12 C 4.278388 4.390404 2.845945 1.514228 2.135979 13 C 4.210728 4.300165 3.099061 2.534798 3.230418 14 H 5.290286 5.178503 3.469731 2.187000 2.511899 15 H 5.178503 5.034188 3.843377 3.501669 4.118274 16 H 3.469732 3.843378 3.081808 2.818842 3.568798 11 12 13 14 15 11 H 0.000000 12 C 2.112282 0.000000 13 C 3.207043 1.316718 0.000000 14 H 2.470011 1.077272 2.065901 0.000000 15 H 4.079436 2.082856 1.073539 2.389849 0.000000 16 H 3.570492 2.096836 1.072405 3.039242 1.826759 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 0.574835 1.030340 -0.510188 2 1 0 1.085534 1.988563 -0.445561 3 1 0 0.166852 0.976329 -1.515976 4 6 0 1.618850 -0.052258 -0.334401 5 6 0 1.629366 -1.001787 0.577756 6 1 0 2.433333 0.005026 -1.037147 7 1 0 2.436947 -1.707164 0.630117 8 1 0 0.838813 -1.120519 1.292585 9 6 0 -0.574835 1.030340 0.510188 10 1 0 -0.166852 0.976329 1.515976 11 1 0 -1.085534 1.988563 0.445562 12 6 0 -1.618849 -0.052259 0.334401 13 6 0 -1.629366 -1.001787 -0.577756 14 1 0 -2.433332 0.005026 1.037147 15 1 0 -2.436948 -1.707163 -0.630117 16 1 0 -0.838814 -1.120518 -1.292586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2520687 2.6514032 2.1950517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.3228070630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687636977 A.U. after 11 cycles Convg = 0.3524D-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 0.000575260 0.000117290 0.000384167 2 1 -0.000093895 -0.000072313 0.000116428 3 1 -0.000135340 -0.000238336 0.000055300 4 6 0.000193863 -0.000661802 0.000456780 5 6 0.001056037 0.001587847 0.000186933 6 1 -0.000100089 -0.000143167 0.000128824 7 1 -0.000650277 -0.000449598 -0.000136515 8 1 0.000761931 -0.000628667 0.000201568 9 6 -0.000559289 0.000349974 -0.000238702 10 1 0.000121286 -0.000172830 -0.000183299 11 1 0.000091450 0.000000775 -0.000138699 12 6 -0.000225798 -0.000272514 -0.000747637 13 6 -0.000951311 0.001475925 0.000766832 14 1 0.000093459 -0.000050778 -0.000189202 15 1 0.000618256 -0.000487166 -0.000155109 16 1 -0.000795543 -0.000354640 -0.000507670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587847 RMS 0.000526814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937536 RMS 0.000319261 Search for a local minimum. Step number 19 out of a maximum of 99 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 18 19 DE= -9.38D-05 DEPred=-1.00D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.6007D+00 1.7622D+00 Trust test= 9.37D-01 RLast= 5.87D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00106 0.00351 0.00985 0.01398 0.01631 Eigenvalues --- 0.02091 0.02558 0.03370 0.03932 0.04118 Eigenvalues --- 0.04601 0.05091 0.05481 0.05496 0.08334 Eigenvalues --- 0.09753 0.09856 0.10395 0.11300 0.12511 Eigenvalues --- 0.13761 0.14901 0.15996 0.16359 0.20330 Eigenvalues --- 0.20759 0.26406 0.26900 0.28617 0.33480 Eigenvalues --- 0.35380 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37281 0.37406 0.37612 0.48514 Eigenvalues --- 0.51164 0.67391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54677798D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46765 0.80733 -0.27007 0.00771 -0.01262 Iteration 1 RMS(Cart)= 0.01378885 RMS(Int)= 0.00029581 Iteration 2 RMS(Cart)= 0.00013030 RMS(Int)= 0.00027507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R2 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R3 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R4 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867 R5 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R6 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R7 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R8 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R9 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R10 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R11 5.82377 -0.00031 -0.07097 0.03209 -0.03915 5.78462 R12 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R13 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R14 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R15 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R16 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R17 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R18 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 A1 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082 A2 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A3 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A4 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A5 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A6 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A7 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A8 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A9 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A10 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A11 2.13615 0.00039 0.00147 0.00114 0.00252 2.13867 A12 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A13 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A14 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A15 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 A16 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A17 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A18 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A19 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082 A20 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A21 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A22 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A23 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A24 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A25 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A26 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A27 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A28 2.13615 0.00039 0.00147 0.00114 0.00252 2.13867 A29 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A30 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 D1 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740 D2 -0.98050 -0.00010 0.02687 -0.00949 0.01727 -0.96324 D3 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12680 D4 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574 D5 0.02568 -0.00014 0.02702 -0.00866 0.01819 0.04387 D6 -3.09411 -0.00025 0.02741 -0.00987 0.01734 -3.07677 D7 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209 D8 0.76828 -0.00004 -0.01704 0.00431 -0.01269 0.75559 D9 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180 D10 3.03610 -0.00011 -0.01906 0.00650 -0.01269 3.02341 D11 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209 D12 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412 D13 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412 D14 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180 D15 -1.30175 0.00031 -0.02019 0.00666 -0.01343 -1.31517 D16 -3.11189 -0.00028 0.00171 -0.00324 -0.00149 -3.11338 D17 0.04236 -0.00010 -0.00170 -0.00034 -0.00227 0.04009 D18 1.06840 -0.00050 -0.01862 0.00244 -0.01637 1.05202 D19 0.00695 -0.00016 0.00131 -0.00196 -0.00059 0.00636 D20 -3.12198 0.00002 -0.00209 0.00094 -0.00137 -3.12335 D21 -2.09595 -0.00037 -0.01902 0.00372 -0.01547 -2.11141 D22 0.84889 -0.00015 -0.00990 0.00122 -0.00909 0.83980 D23 -2.28055 0.00001 -0.01317 0.00396 -0.00988 -2.29043 D24 -2.08966 0.00044 0.02975 -0.00352 0.02683 -2.06282 D25 2.23878 -0.00036 0.02045 -0.00558 0.01416 2.25295 D26 -2.08966 0.00044 0.02975 -0.00352 0.02683 -2.06282 D27 2.23878 -0.00036 0.02045 -0.00558 0.01416 2.25295 D28 0.02568 -0.00014 0.02702 -0.00866 0.01819 0.04387 D29 -3.09411 -0.00025 0.02741 -0.00987 0.01734 -3.07677 D30 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12681 D31 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574 D32 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740 D33 -0.98050 -0.00010 0.02687 -0.00949 0.01727 -0.96324 D34 1.06840 -0.00050 -0.01862 0.00244 -0.01637 1.05202 D35 -3.11189 -0.00028 0.00171 -0.00324 -0.00149 -3.11338 D36 0.04236 -0.00010 -0.00170 -0.00034 -0.00227 0.04009 D37 -2.09594 -0.00037 -0.01902 0.00372 -0.01547 -2.11141 D38 0.00695 -0.00016 0.00131 -0.00196 -0.00059 0.00636 D39 -3.12198 0.00002 -0.00209 0.00094 -0.00137 -3.12335 D40 0.84889 -0.00015 -0.00990 0.00122 -0.00909 0.83980 D41 -2.28055 0.00001 -0.01317 0.00396 -0.00988 -2.29043 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.050960 0.001800 NO RMS Displacement 0.013731 0.001200 NO Predicted change in Energy=-4.978790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009428 0.770168 -0.125925 2 1 0 -1.625099 1.567110 0.506490 3 1 0 -1.693857 1.010838 -1.137420 4 6 0 -1.339861 -0.515559 0.313007 5 6 0 -1.930397 -1.623064 0.707904 6 1 0 -0.263441 -0.474830 0.305127 7 1 0 -1.357305 -2.474006 1.024008 8 1 0 -2.996664 -1.733994 0.723592 9 6 0 -3.546473 0.798992 -0.049750 10 1 0 -3.865992 0.442796 0.925781 11 1 0 -3.868112 1.836076 -0.111220 12 6 0 -4.286153 0.033506 -1.127238 13 6 0 -3.758169 -0.689011 -2.091834 14 1 0 -5.357899 0.129505 -1.076794 15 1 0 -4.376891 -1.173031 -2.823520 16 1 0 -2.700773 -0.837610 -2.188317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087554 0.000000 3 H 1.086568 1.736838 0.000000 4 C 1.514620 2.110997 2.135168 0.000000 5 C 2.535562 3.211072 3.224688 1.315767 0.000000 6 H 2.187304 2.462556 2.516793 1.077219 2.063835 7 H 3.503180 4.082910 4.114508 2.083588 1.073526 8 H 2.822613 3.581286 3.562973 2.097179 1.072136 9 C 1.539202 2.142681 2.158724 2.593988 3.008670 10 H 2.158724 2.541945 3.049203 2.770429 2.839327 11 H 2.142681 2.342011 2.541946 3.478823 4.048623 12 C 2.593988 3.478823 2.770429 3.325119 3.414902 13 C 3.008670 4.048623 2.839327 3.414902 3.471562 14 H 3.539331 4.302010 3.769035 4.300266 4.243161 15 H 4.081413 5.115633 3.848492 4.415159 4.319586 16 H 2.704879 3.768519 2.352664 2.865732 3.098147 6 7 8 9 10 6 H 0.000000 7 H 2.389567 0.000000 8 H 3.038275 1.823558 0.000000 9 C 3.539331 4.081413 2.704879 0.000000 10 H 3.769035 3.848492 2.352664 1.086568 0.000000 11 H 4.302010 5.115633 3.768519 1.087554 1.736838 12 C 4.300266 4.415158 2.865731 1.514620 2.135168 13 C 4.243162 4.319586 3.098146 2.535562 3.224688 14 H 5.313044 5.215016 3.505632 2.187304 2.516792 15 H 5.215017 5.061018 3.847300 3.503180 4.114508 16 H 3.505633 3.847301 3.061090 2.822613 3.562973 11 12 13 14 15 11 H 0.000000 12 C 2.110997 0.000000 13 C 3.211072 1.315767 0.000000 14 H 2.462556 1.077219 2.063835 0.000000 15 H 4.082910 2.083588 1.073526 2.389567 0.000000 16 H 3.581286 2.097179 1.072136 3.038275 1.823558 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 0.577417 1.028476 -0.508797 2 1 0 1.082809 1.989408 -0.445846 3 1 0 0.171592 0.967947 -1.514915 4 6 0 1.629540 -0.046250 -0.329700 5 6 0 1.639072 -1.005084 0.571294 6 1 0 2.452398 0.025388 -1.021201 7 1 0 2.451536 -1.704533 0.627253 8 1 0 0.843564 -1.141064 1.277092 9 6 0 -0.577417 1.028476 0.508798 10 1 0 -0.171592 0.967947 1.514915 11 1 0 -1.082809 1.989408 0.445846 12 6 0 -1.629540 -0.046250 0.329700 13 6 0 -1.639073 -1.005084 -0.571294 14 1 0 -2.452398 0.025388 1.021202 15 1 0 -2.451536 -1.704533 -0.627253 16 1 0 -0.843565 -1.141063 -1.277093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708543 2.6299008 2.1751370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.0296105897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687689465 A.U. after 10 cycles Convg = 0.4842D-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 0.000017193 -0.000110023 0.000028884 2 1 -0.000146978 0.000096621 0.000025899 3 1 0.000010391 -0.000059486 -0.000040222 4 6 0.000288553 0.000058522 0.000043382 5 6 0.000040409 0.000183439 0.000674473 6 1 -0.000048928 0.000078165 -0.000043016 7 1 -0.000194733 -0.000258533 -0.000199162 8 1 0.000300444 -0.000157170 0.000021674 9 6 -0.000023446 -0.000072922 -0.000085835 10 1 -0.000014852 -0.000071019 -0.000000405 11 1 0.000153182 0.000084896 0.000030608 12 6 -0.000283454 0.000090628 0.000003051 13 6 -0.000015829 0.000535610 -0.000450635 14 1 0.000052856 0.000036766 0.000078794 15 1 0.000174362 -0.000337394 0.000013643 16 1 -0.000309171 -0.000098100 -0.000101133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674473 RMS 0.000193552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284487 RMS 0.000107049 Search for a local minimum. Step number 20 out of a maximum of 99 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 18 19 20 DE= -5.25D-05 DEPred=-4.98D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6007D+00 3.1928D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00326 0.00972 0.01397 0.01626 Eigenvalues --- 0.01994 0.02571 0.03351 0.04016 0.04081 Eigenvalues --- 0.04700 0.05093 0.05331 0.05471 0.07045 Eigenvalues --- 0.09727 0.09855 0.10460 0.11334 0.12541 Eigenvalues --- 0.13435 0.14953 0.15996 0.16506 0.20159 Eigenvalues --- 0.20659 0.26618 0.26972 0.29027 0.33527 Eigenvalues --- 0.35294 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37392 0.37623 0.48616 Eigenvalues --- 0.51132 0.69561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.88214327D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49471 -0.33795 -0.24463 0.10773 -0.01987 Iteration 1 RMS(Cart)= 0.00489288 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R2 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R3 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R4 2.90867 -0.00003 0.00146 -0.00115 0.00030 2.90897 R5 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R6 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R7 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R8 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R9 5.85465 0.00028 0.00936 0.02577 0.03512 5.88977 R10 5.85465 0.00028 0.00936 0.02577 0.03512 5.88977 R11 5.78462 -0.00009 0.00687 0.03183 0.03870 5.82332 R12 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R13 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R14 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R15 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R16 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R17 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R18 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 A1 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A2 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A3 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A4 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A5 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A6 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A7 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A8 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A9 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A10 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A11 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A12 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A13 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A14 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A15 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 A16 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A17 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A18 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A19 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A20 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A21 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A22 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A23 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A24 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A25 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A26 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A27 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A28 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A29 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A30 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 D1 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651 D2 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637 D3 -2.12680 0.00000 -0.00057 0.00033 -0.00021 -2.12701 D4 1.03574 -0.00004 -0.00094 -0.00151 -0.00245 1.03329 D5 0.04387 0.00001 -0.00023 -0.00026 -0.00047 0.04340 D6 -3.07677 -0.00003 -0.00060 -0.00210 -0.00272 -3.07949 D7 -1.25209 -0.00005 -0.00012 -0.00668 -0.00680 -1.25889 D8 0.75559 -0.00010 -0.00034 -0.00655 -0.00689 0.74870 D9 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541 D10 3.02341 0.00000 0.00010 -0.00681 -0.00671 3.01670 D11 -1.25209 -0.00005 -0.00012 -0.00668 -0.00680 -1.25889 D12 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782 D13 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782 D14 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541 D15 -1.31517 0.00001 0.00010 -0.00605 -0.00590 -1.32107 D16 -3.11338 -0.00017 -0.00112 -0.00351 -0.00469 -3.11807 D17 0.04009 0.00003 -0.00076 -0.00145 -0.00222 0.03787 D18 1.05202 -0.00013 -0.00155 -0.00043 -0.00203 1.05000 D19 0.00636 -0.00013 -0.00072 -0.00161 -0.00235 0.00401 D20 -3.12335 0.00007 -0.00036 0.00045 0.00012 -3.12323 D21 -2.11141 -0.00009 -0.00116 0.00148 0.00031 -2.11111 D22 0.83980 -0.00008 -0.00073 -0.00146 -0.00225 0.83755 D23 -2.29043 0.00011 -0.00041 0.00050 0.00008 -2.29035 D24 -2.06282 0.00012 0.00286 -0.00227 0.00052 -2.06230 D25 2.25295 -0.00016 0.00043 -0.00031 0.00015 2.25310 D26 -2.06282 0.00012 0.00286 -0.00227 0.00052 -2.06230 D27 2.25295 -0.00016 0.00043 -0.00031 0.00015 2.25310 D28 0.04387 0.00001 -0.00023 -0.00026 -0.00047 0.04340 D29 -3.07677 -0.00003 -0.00060 -0.00210 -0.00272 -3.07949 D30 -2.12681 0.00000 -0.00057 0.00033 -0.00021 -2.12701 D31 1.03574 -0.00004 -0.00094 -0.00151 -0.00245 1.03329 D32 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651 D33 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637 D34 1.05202 -0.00013 -0.00155 -0.00043 -0.00203 1.05000 D35 -3.11338 -0.00017 -0.00112 -0.00351 -0.00469 -3.11807 D36 0.04009 0.00003 -0.00076 -0.00145 -0.00222 0.03787 D37 -2.11141 -0.00009 -0.00116 0.00148 0.00031 -2.11111 D38 0.00636 -0.00013 -0.00072 -0.00161 -0.00235 0.00401 D39 -3.12335 0.00007 -0.00036 0.00045 0.00012 -3.12323 D40 0.83980 -0.00008 -0.00073 -0.00146 -0.00225 0.83756 D41 -2.29043 0.00011 -0.00041 0.00050 0.00008 -2.29035 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.019940 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.053453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009397 0.768049 -0.126115 2 1 0 -1.626652 1.567531 0.504062 3 1 0 -1.693796 1.005361 -1.138417 4 6 0 -1.338332 -0.515580 0.316562 5 6 0 -1.927187 -1.622656 0.715159 6 1 0 -0.261999 -0.473983 0.305928 7 1 0 -1.354099 -2.474209 1.029903 8 1 0 -2.993034 -1.735856 0.734144 9 6 0 -3.546639 0.797146 -0.050795 10 1 0 -3.866414 0.437736 0.923497 11 1 0 -3.866584 1.834948 -0.109012 12 6 0 -4.287611 0.035601 -1.130148 13 6 0 -3.761206 -0.684362 -2.097515 14 1 0 -5.359270 0.130745 -1.076945 15 1 0 -4.379989 -1.169656 -2.828428 16 1 0 -2.704307 -0.832931 -2.197992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.086589 1.737319 0.000000 4 C 1.514594 2.111311 2.134615 0.000000 5 C 2.535739 3.211258 3.224390 1.315769 0.000000 6 H 2.186939 2.463598 2.514882 1.077189 2.063921 7 H 3.504002 4.084906 4.113929 2.084546 1.073609 8 H 2.824381 3.582221 3.564937 2.097972 1.072010 9 C 1.539362 2.141894 2.158542 2.595154 3.010773 10 H 2.158542 2.543402 3.048599 2.769184 2.837115 11 H 2.141894 2.337662 2.543402 3.478240 4.049142 12 C 2.595154 3.478240 2.769184 3.330919 3.424409 13 C 3.010773 4.049142 2.837115 3.424409 3.486425 14 H 3.540040 4.300741 3.768877 4.304363 4.250323 15 H 4.083737 5.116498 3.847398 4.423852 4.333412 16 H 2.709005 3.771558 2.350138 2.879163 3.116734 6 7 8 9 10 6 H 0.000000 7 H 2.391177 0.000000 8 H 3.038790 1.821743 0.000000 9 C 3.540040 4.083737 2.709005 0.000000 10 H 3.768876 3.847398 2.350138 1.086589 0.000000 11 H 4.300741 5.116498 3.771558 1.087560 1.737319 12 C 4.304363 4.423851 2.879162 1.514594 2.134615 13 C 4.250323 4.333412 3.116733 2.535739 3.224390 14 H 5.316033 5.221684 3.516151 2.186939 2.514882 15 H 5.221685 5.073913 3.864732 3.504002 4.113929 16 H 3.516152 3.864733 3.081568 2.824381 3.564938 11 12 13 14 15 11 H 0.000000 12 C 2.111311 0.000000 13 C 3.211258 1.315769 0.000000 14 H 2.463598 1.077189 2.063921 0.000000 15 H 4.084906 2.084546 1.073609 2.391177 0.000000 16 H 3.582221 2.097973 1.072010 3.038790 1.821743 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 0.576591 1.026038 -0.509854 2 1 0 1.079030 1.988677 -0.449289 3 1 0 0.168679 0.962065 -1.514938 4 6 0 1.632074 -0.045524 -0.331797 5 6 0 1.647117 -1.002795 0.570784 6 1 0 2.451429 0.026122 -1.027398 7 1 0 2.459027 -1.703231 0.623968 8 1 0 0.856022 -1.139948 1.281109 9 6 0 -0.576591 1.026038 0.509854 10 1 0 -0.168679 0.962065 1.514938 11 1 0 -1.079030 1.988677 0.449289 12 6 0 -1.632074 -0.045524 0.331798 13 6 0 -1.647117 -1.002795 -0.570784 14 1 0 -2.451429 0.026121 1.027398 15 1 0 -2.459027 -1.703231 -0.623968 16 1 0 -0.856023 -1.139948 -1.281110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2810471 2.6164455 2.1693136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.9065019508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687705855 A.U. after 9 cycles Convg = 0.4518D-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 -0.000081868 -0.000045970 -0.000000706 2 1 -0.000019469 0.000065311 -0.000041595 3 1 0.000071934 0.000024084 0.000031922 4 6 0.000116775 -0.000074187 -0.000094837 5 6 0.000004395 -0.000165150 0.000540463 6 1 -0.000031797 0.000034458 -0.000025302 7 1 0.000027494 -0.000024397 -0.000096377 8 1 0.000090757 0.000113028 -0.000099213 9 6 0.000078818 -0.000043256 -0.000027069 10 1 -0.000069663 0.000042360 -0.000011238 11 1 0.000022687 0.000028848 0.000070907 12 6 -0.000122983 -0.000107437 0.000038294 13 6 -0.000004193 0.000171070 -0.000538627 14 1 0.000033384 0.000011977 0.000039757 15 1 -0.000030822 -0.000072971 0.000066064 16 1 -0.000085450 0.000042231 0.000147555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540463 RMS 0.000131312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162190 RMS 0.000051954 Search for a local minimum. Step number 21 out of a maximum of 99 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 18 19 20 21 DE= -1.64D-05 DEPred=-1.05D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.6007D+00 2.0241D-01 Trust test= 1.56D+00 RLast= 6.75D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00276 0.00969 0.01384 0.01627 Eigenvalues --- 0.01983 0.02701 0.03347 0.03611 0.04082 Eigenvalues --- 0.04406 0.04950 0.05091 0.05469 0.07032 Eigenvalues --- 0.09735 0.09864 0.10537 0.11592 0.12548 Eigenvalues --- 0.14864 0.14940 0.15997 0.16496 0.20662 Eigenvalues --- 0.21484 0.26521 0.26982 0.29191 0.33526 Eigenvalues --- 0.35325 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.37386 0.37627 0.48646 Eigenvalues --- 0.51134 0.69364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.21909030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62340 -0.50150 0.04382 -0.28372 0.11801 Iteration 1 RMS(Cart)= 0.00577261 RMS(Int)= 0.00012630 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R2 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R3 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R4 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952 R5 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R6 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R7 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R8 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R9 5.88977 0.00016 0.02656 0.01423 0.04071 5.93048 R10 5.88977 0.00016 0.02656 0.01423 0.04071 5.93048 R11 5.82332 -0.00009 0.03293 0.01716 0.05025 5.87357 R12 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R13 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R14 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R15 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R16 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R17 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R18 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 A1 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A2 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A3 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A4 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A5 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A6 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A7 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A8 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A9 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A10 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A11 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A12 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A13 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A14 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A15 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 A16 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A17 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A18 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A19 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A20 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A21 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A22 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A23 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A24 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A25 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A26 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A27 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A28 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A29 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A30 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 D1 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965 D2 -0.96637 -0.00001 -0.00625 -0.00097 -0.00716 -0.97354 D3 -2.12701 -0.00006 -0.00476 -0.00301 -0.00777 -2.13479 D4 1.03329 -0.00005 -0.00637 -0.00171 -0.00808 1.02521 D5 0.04340 -0.00002 -0.00444 -0.00299 -0.00735 0.03604 D6 -3.07949 -0.00001 -0.00605 -0.00169 -0.00766 -3.08715 D7 -1.25889 -0.00002 -0.00181 -0.00068 -0.00247 -1.26135 D8 0.74870 -0.00006 -0.00231 -0.00119 -0.00352 0.74518 D9 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309 D10 3.01670 0.00001 -0.00130 -0.00017 -0.00141 3.01530 D11 -1.25889 -0.00002 -0.00181 -0.00068 -0.00247 -1.26135 D12 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656 D13 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656 D14 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309 D15 -1.32107 -0.00001 -0.00086 -0.00020 -0.00111 -1.32218 D16 -3.11807 -0.00005 -0.00361 0.00071 -0.00292 -3.12099 D17 0.03787 0.00006 -0.00077 0.00102 0.00035 0.03822 D18 1.05000 -0.00004 0.00086 0.00127 0.00220 1.05219 D19 0.00401 -0.00005 -0.00194 -0.00064 -0.00260 0.00141 D20 -3.12323 0.00005 0.00091 -0.00034 0.00066 -3.12257 D21 -2.11111 -0.00005 0.00253 -0.00009 0.00251 -2.10860 D22 0.83755 -0.00003 -0.00042 -0.00092 -0.00117 0.83639 D23 -2.29035 0.00007 0.00227 -0.00062 0.00193 -2.28842 D24 -2.06230 -0.00004 -0.00414 -0.00228 -0.00671 -2.06901 D25 2.25310 -0.00003 -0.00438 0.00042 -0.00362 2.24947 D26 -2.06230 -0.00004 -0.00414 -0.00228 -0.00671 -2.06901 D27 2.25310 -0.00003 -0.00438 0.00042 -0.00362 2.24947 D28 0.04340 -0.00002 -0.00444 -0.00299 -0.00735 0.03604 D29 -3.07949 -0.00001 -0.00605 -0.00169 -0.00766 -3.08715 D30 -2.12701 -0.00006 -0.00476 -0.00301 -0.00777 -2.13479 D31 1.03329 -0.00005 -0.00637 -0.00171 -0.00808 1.02521 D32 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965 D33 -0.96637 -0.00001 -0.00625 -0.00097 -0.00716 -0.97354 D34 1.05000 -0.00004 0.00086 0.00127 0.00220 1.05220 D35 -3.11807 -0.00005 -0.00361 0.00071 -0.00292 -3.12099 D36 0.03787 0.00006 -0.00077 0.00102 0.00035 0.03822 D37 -2.11111 -0.00005 0.00253 -0.00009 0.00251 -2.10860 D38 0.00401 -0.00005 -0.00194 -0.00064 -0.00260 0.00141 D39 -3.12323 0.00005 0.00091 -0.00034 0.00066 -3.12257 D40 0.83756 -0.00003 -0.00042 -0.00092 -0.00117 0.83639 D41 -2.29035 0.00007 0.00227 -0.00062 0.00193 -2.28842 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.028088 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-5.714011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009288 0.765845 -0.126021 2 1 0 -1.627566 1.566579 0.503247 3 1 0 -1.692487 1.002307 -1.138123 4 6 0 -1.337270 -0.517214 0.317752 5 6 0 -1.925410 -1.621906 0.723876 6 1 0 -0.261061 -0.476987 0.300453 7 1 0 -1.352644 -2.474570 1.036280 8 1 0 -2.991308 -1.733509 0.749008 9 6 0 -3.546883 0.795396 -0.052119 10 1 0 -3.867904 0.435475 0.921549 11 1 0 -3.865747 1.833648 -0.108899 12 6 0 -4.288749 0.034999 -1.132034 13 6 0 -3.762764 -0.678693 -2.104234 14 1 0 -5.360499 0.125231 -1.074121 15 1 0 -4.381340 -1.166247 -2.833856 16 1 0 -2.705595 -0.822468 -2.208867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087596 0.000000 3 H 1.086566 1.736869 0.000000 4 C 1.514855 2.112078 2.134173 0.000000 5 C 2.535886 3.209957 3.226110 1.315747 0.000000 6 H 2.186964 2.466703 2.511333 1.077099 2.064021 7 H 3.504628 4.085412 4.114874 2.085128 1.073635 8 H 2.824325 3.579213 3.568317 2.097903 1.072019 9 C 1.539654 2.141712 2.158935 2.596563 3.012424 10 H 2.158935 2.544304 3.048931 2.770613 2.836402 11 H 2.141712 2.335701 2.544304 3.478761 4.049602 12 C 2.596563 3.478761 2.770613 3.334374 3.431488 13 C 3.012424 4.049602 2.836402 3.431488 3.501961 14 H 3.541171 4.301204 3.771958 4.305394 4.252660 15 H 4.085582 5.117407 3.848124 4.429473 4.347031 16 H 2.710319 3.771638 2.345780 2.889515 3.138276 6 7 8 9 10 6 H 0.000000 7 H 2.392349 0.000000 8 H 3.038798 1.821240 0.000000 9 C 3.541171 4.085581 2.710319 0.000000 10 H 3.771958 3.848124 2.345780 1.086566 0.000000 11 H 4.301204 5.117407 3.771638 1.087596 1.736869 12 C 4.305394 4.429473 2.889514 1.514855 2.134173 13 C 4.252661 4.347031 3.138275 2.535886 3.226110 14 H 5.315673 5.222610 3.520196 2.186964 2.511332 15 H 5.222611 5.085534 3.884699 3.504628 4.114874 16 H 3.520197 3.884700 3.108159 2.824325 3.568317 11 12 13 14 15 11 H 0.000000 12 C 2.112078 0.000000 13 C 3.209957 1.315747 0.000000 14 H 2.466703 1.077099 2.064021 0.000000 15 H 4.085412 2.085128 1.073635 2.392348 0.000000 16 H 3.579213 2.097903 1.072019 3.038798 1.821240 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 0.575894 1.023941 -0.510862 2 1 0 1.076887 1.987471 -0.451873 3 1 0 0.166643 0.959254 -1.515330 4 6 0 1.633099 -0.046722 -0.335410 5 6 0 1.654990 -0.999458 0.571786 6 1 0 2.446890 0.021632 -1.037702 7 1 0 2.465622 -1.701660 0.621588 8 1 0 0.869003 -1.133262 1.288408 9 6 0 -0.575893 1.023941 0.510862 10 1 0 -0.166643 0.959254 1.515330 11 1 0 -1.076887 1.987471 0.451873 12 6 0 -1.633099 -0.046722 0.335410 13 6 0 -1.654990 -0.999458 -0.571786 14 1 0 -2.446889 0.021632 1.037703 15 1 0 -2.465622 -1.701660 -0.621588 16 1 0 -0.869004 -1.133262 -1.288408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2883069 2.6038828 2.1654407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.7935061370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687713229 A.U. after 9 cycles Convg = 0.5825D-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 -0.000097626 -0.000031784 -0.000088300 2 1 0.000025773 -0.000012744 0.000008781 3 1 0.000016339 0.000037127 0.000006655 4 6 -0.000108006 0.000022432 -0.000078191 5 6 -0.000115898 -0.000303439 0.000226008 6 1 0.000025099 0.000025578 -0.000018760 7 1 0.000108219 0.000105842 0.000011518 8 1 0.000038081 0.000165587 -0.000083474 9 6 0.000093728 -0.000082250 0.000052800 10 1 -0.000013864 0.000035285 0.000015888 11 1 -0.000026341 -0.000003884 -0.000013958 12 6 0.000107657 -0.000032634 0.000075015 13 6 0.000101138 -0.000128297 -0.000360419 14 1 -0.000023817 0.000011935 0.000030437 15 1 -0.000101175 0.000100202 0.000052625 16 1 -0.000029307 0.000091045 0.000163374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360419 RMS 0.000103345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175967 RMS 0.000048867 Search for a local minimum. Step number 22 out of a maximum of 99 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 19 20 21 22 DE= -7.37D-06 DEPred=-5.71D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.6007D+00 2.4931D-01 Trust test= 1.29D+00 RLast= 8.31D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00069 0.00251 0.00969 0.01369 0.01629 Eigenvalues --- 0.01965 0.02651 0.03312 0.03343 0.04088 Eigenvalues --- 0.04519 0.05086 0.05199 0.05469 0.07343 Eigenvalues --- 0.09753 0.09877 0.10560 0.11504 0.12557 Eigenvalues --- 0.14924 0.15262 0.15997 0.16660 0.20700 Eigenvalues --- 0.21958 0.26924 0.26973 0.29308 0.33569 Eigenvalues --- 0.35372 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37485 0.37634 0.48657 Eigenvalues --- 0.51147 0.69271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.50293681D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46855 -0.55317 -0.05688 0.11965 0.02185 Iteration 1 RMS(Cart)= 0.00365802 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R2 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R3 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R4 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914 R5 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R6 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R7 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R8 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R9 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R10 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R11 5.87357 -0.00002 0.01910 0.00950 0.02861 5.90218 R12 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R13 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R14 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R15 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R16 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R17 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R18 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 A1 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A2 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A3 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A4 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A5 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A6 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A7 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A8 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A9 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A10 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A11 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A12 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A13 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A14 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A15 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 A16 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A17 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A18 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A19 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A20 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A21 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A22 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A23 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A24 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A25 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A26 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A27 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A28 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A29 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A30 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 D1 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431 D2 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813 D3 -2.13479 -0.00003 -0.00414 -0.00150 -0.00565 -2.14044 D4 1.02521 -0.00001 -0.00397 -0.00092 -0.00490 1.02031 D5 0.03604 0.00000 -0.00392 -0.00118 -0.00511 0.03093 D6 -3.08715 0.00002 -0.00375 -0.00060 -0.00436 -3.09150 D7 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097 D8 0.74518 0.00002 -0.00073 0.00108 0.00035 0.74553 D9 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305 D10 3.01530 0.00001 0.00026 0.00016 0.00042 3.01571 D11 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097 D12 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655 D13 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655 D14 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305 D15 -1.32218 -0.00007 0.00027 -0.00068 -0.00042 -1.32261 D16 -3.12099 0.00003 -0.00070 0.00088 0.00018 -3.12080 D17 0.03822 0.00004 0.00072 0.00055 0.00127 0.03949 D18 1.05219 0.00002 0.00197 0.00059 0.00256 1.05475 D19 0.00141 0.00001 -0.00088 0.00028 -0.00061 0.00080 D20 -3.12257 0.00002 0.00054 -0.00006 0.00048 -3.12209 D21 -2.10860 0.00000 0.00179 -0.00002 0.00177 -2.10683 D22 0.83639 -0.00001 0.00003 -0.00085 -0.00081 0.83558 D23 -2.28842 0.00000 0.00139 -0.00116 0.00024 -2.28818 D24 -2.06901 -0.00008 -0.00491 -0.00062 -0.00556 -2.07457 D25 2.24947 0.00005 -0.00268 0.00099 -0.00167 2.24781 D26 -2.06901 -0.00008 -0.00491 -0.00062 -0.00556 -2.07457 D27 2.24947 0.00005 -0.00268 0.00099 -0.00167 2.24781 D28 0.03604 0.00000 -0.00392 -0.00118 -0.00511 0.03093 D29 -3.08715 0.00002 -0.00375 -0.00060 -0.00436 -3.09150 D30 -2.13479 -0.00003 -0.00414 -0.00150 -0.00565 -2.14044 D31 1.02521 -0.00001 -0.00397 -0.00092 -0.00490 1.02031 D32 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431 D33 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813 D34 1.05220 0.00002 0.00197 0.00059 0.00256 1.05475 D35 -3.12099 0.00003 -0.00070 0.00088 0.00018 -3.12080 D36 0.03822 0.00004 0.00072 0.00055 0.00127 0.03949 D37 -2.10860 0.00000 0.00179 -0.00002 0.00177 -2.10683 D38 0.00141 0.00001 -0.00088 0.00028 -0.00061 0.00080 D39 -3.12257 0.00002 0.00054 -0.00006 0.00048 -3.12209 D40 0.83639 -0.00001 0.00003 -0.00085 -0.00081 0.83558 D41 -2.28842 0.00000 0.00139 -0.00116 0.00024 -2.28818 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016514 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-1.294649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009446 0.764571 -0.126651 2 1 0 -1.627535 1.565217 0.502652 3 1 0 -1.692505 1.001230 -1.138656 4 6 0 -1.337526 -0.518451 0.317253 5 6 0 -1.925632 -1.621220 0.728797 6 1 0 -0.261332 -0.479568 0.295609 7 1 0 -1.352560 -2.473771 1.040801 8 1 0 -2.991571 -1.730877 0.757746 9 6 0 -3.546818 0.793982 -0.052326 10 1 0 -3.867964 0.434288 0.921377 11 1 0 -3.865874 1.832193 -0.109180 12 6 0 -4.288580 0.033684 -1.132329 13 6 0 -3.762404 -0.675353 -2.107901 14 1 0 -5.360483 0.120348 -1.071601 15 1 0 -4.381286 -1.163021 -2.837124 16 1 0 -2.704999 -0.815368 -2.214576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087618 0.000000 3 H 1.086560 1.736719 0.000000 4 C 1.514818 2.111907 2.134271 0.000000 5 C 2.535905 3.208330 3.227843 1.315802 0.000000 6 H 2.186798 2.467898 2.509609 1.077114 2.064199 7 H 3.504469 4.083948 4.115972 2.084951 1.073593 8 H 2.823826 3.576297 3.570480 2.097588 1.071956 9 C 1.539448 2.141600 2.159060 2.596158 3.011909 10 H 2.159060 2.544377 3.049227 2.770522 2.834581 11 H 2.141600 2.335761 2.544377 3.478494 4.048803 12 C 2.596158 3.478494 2.770522 3.333896 3.433077 13 C 3.011909 4.048803 2.834581 3.433077 3.509309 14 H 3.540820 4.301258 3.772866 4.303622 4.251199 15 H 4.085083 5.116691 3.846859 4.430580 4.353846 16 H 2.709138 3.769806 2.341533 2.892801 3.149643 6 7 8 9 10 6 H 0.000000 7 H 2.392266 0.000000 8 H 3.038676 1.821639 0.000000 9 C 3.540820 4.085083 2.709138 0.000000 10 H 3.772866 3.846859 2.341533 1.086560 0.000000 11 H 4.301258 5.116691 3.769806 1.087618 1.736719 12 C 4.303622 4.430580 2.892800 1.514818 2.134271 13 C 4.251200 4.353846 3.149643 2.535905 3.227844 14 H 5.313239 5.220646 3.519274 2.186798 2.509608 15 H 5.220647 5.092106 3.895749 3.504469 4.115972 16 H 3.519275 3.895750 3.123297 2.823826 3.570481 11 12 13 14 15 11 H 0.000000 12 C 2.111907 0.000000 13 C 3.208330 1.315802 0.000000 14 H 2.467898 1.077114 2.064199 0.000000 15 H 4.083948 2.084951 1.073593 2.392266 0.000000 16 H 3.576297 2.097588 1.071956 3.038676 1.821639 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 0.574835 1.022670 -0.511899 2 1 0 1.076109 1.986133 -0.453800 3 1 0 0.164077 0.958207 -1.515759 4 6 0 1.632318 -0.047920 -0.338012 5 6 0 1.658542 -0.997210 0.572755 6 1 0 2.442643 0.017860 -1.044568 7 1 0 2.469228 -1.699413 0.620725 8 1 0 0.875559 -1.128025 1.293112 9 6 0 -0.574835 1.022670 0.511899 10 1 0 -0.164077 0.958207 1.515759 11 1 0 -1.076109 1.986133 0.453800 12 6 0 -1.632318 -0.047920 0.338012 13 6 0 -1.658542 -0.997210 -0.572756 14 1 0 -2.442643 0.017860 1.044568 15 1 0 -2.469228 -1.699413 -0.620725 16 1 0 -0.875560 -1.128024 -1.293113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921975 2.5991228 2.1656059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.7763721539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687715525 A.U. after 9 cycles Convg = 0.4047D-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 -0.000029731 -0.000002651 -0.000015507 2 1 0.000024323 -0.000003585 0.000010830 3 1 -0.000014301 0.000017940 0.000015546 4 6 -0.000083653 -0.000004886 -0.000047349 5 6 -0.000007126 -0.000145319 0.000020247 6 1 0.000017685 -0.000003797 0.000000400 7 1 0.000049405 0.000062961 0.000051453 8 1 -0.000000214 0.000077947 -0.000026366 9 6 0.000029203 -0.000012821 0.000010690 10 1 0.000015689 0.000022660 -0.000002907 11 1 -0.000024285 0.000004710 -0.000010480 12 6 0.000082252 -0.000036068 0.000034599 13 6 -0.000001547 -0.000108318 -0.000099214 14 1 -0.000017876 -0.000001791 -0.000002140 15 1 -0.000044382 0.000083963 -0.000005715 16 1 0.000004558 0.000049056 0.000065912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145319 RMS 0.000045467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081846 RMS 0.000024120 Search for a local minimum. Step number 23 out of a maximum of 99 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 19 20 21 22 23 DE= -2.30D-06 DEPred=-1.29D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.6007D+00 1.4147D-01 Trust test= 1.77D+00 RLast= 4.72D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00255 0.00970 0.01317 0.01630 Eigenvalues --- 0.01933 0.02466 0.03313 0.03343 0.04092 Eigenvalues --- 0.04815 0.05081 0.05187 0.05470 0.07002 Eigenvalues --- 0.09760 0.09878 0.10577 0.11203 0.12556 Eigenvalues --- 0.13192 0.14915 0.15997 0.16719 0.19874 Eigenvalues --- 0.20728 0.26661 0.26961 0.29041 0.33504 Eigenvalues --- 0.35401 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37324 0.37392 0.37638 0.48655 Eigenvalues --- 0.51156 0.69741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72524708D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76124 -0.81772 -0.08946 0.19707 -0.05112 Iteration 1 RMS(Cart)= 0.00206014 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R2 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R3 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R4 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883 R5 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R6 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R7 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R8 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R9 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R10 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R11 5.90218 -0.00001 0.01129 0.00372 0.01500 5.91718 R12 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R13 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R14 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R15 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R16 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R17 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R18 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 A1 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A2 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A3 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A4 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A5 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A6 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A7 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A8 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A9 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A10 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A11 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A12 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A13 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A14 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A15 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 A16 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A17 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A18 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A19 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A20 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A21 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A22 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A23 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A24 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A25 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A26 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A27 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A28 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A29 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A30 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 D1 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090 D2 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030 D3 -2.14044 0.00000 -0.00291 -0.00061 -0.00352 -2.14396 D4 1.02031 0.00001 -0.00204 -0.00024 -0.00228 1.01803 D5 0.03093 -0.00001 -0.00248 -0.00092 -0.00339 0.02754 D6 -3.09150 0.00001 -0.00160 -0.00056 -0.00215 -3.09366 D7 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001 D8 0.74553 0.00001 0.00082 0.00011 0.00093 0.74646 D9 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376 D10 3.01571 0.00001 0.00073 0.00028 0.00100 3.01672 D11 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001 D12 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730 D13 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730 D14 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376 D15 -1.32261 -0.00002 -0.00009 0.00057 0.00048 -1.32213 D16 -3.12080 0.00004 0.00091 0.00072 0.00164 -3.11917 D17 0.03949 0.00001 0.00116 0.00014 0.00130 0.04079 D18 1.05475 0.00001 0.00128 0.00056 0.00184 1.05660 D19 0.00080 0.00003 0.00000 0.00034 0.00035 0.00115 D20 -3.12209 0.00000 0.00024 -0.00024 0.00001 -3.12208 D21 -2.10683 0.00000 0.00037 0.00018 0.00055 -2.10628 D22 0.83558 0.00000 -0.00068 0.00007 -0.00062 0.83496 D23 -2.28818 -0.00002 -0.00044 -0.00049 -0.00093 -2.28911 D24 -2.07457 -0.00003 -0.00256 -0.00050 -0.00305 -2.07762 D25 2.24781 0.00003 -0.00036 -0.00018 -0.00054 2.24727 D26 -2.07457 -0.00003 -0.00256 -0.00050 -0.00305 -2.07762 D27 2.24781 0.00003 -0.00036 -0.00018 -0.00054 2.24727 D28 0.03093 -0.00001 -0.00248 -0.00092 -0.00339 0.02754 D29 -3.09150 0.00001 -0.00160 -0.00056 -0.00215 -3.09366 D30 -2.14044 0.00000 -0.00291 -0.00061 -0.00352 -2.14396 D31 1.02031 0.00001 -0.00204 -0.00024 -0.00228 1.01803 D32 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090 D33 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030 D34 1.05475 0.00001 0.00128 0.00056 0.00184 1.05660 D35 -3.12080 0.00004 0.00091 0.00072 0.00164 -3.11917 D36 0.03949 0.00001 0.00116 0.00014 0.00130 0.04079 D37 -2.10683 0.00000 0.00037 0.00018 0.00055 -2.10627 D38 0.00080 0.00003 0.00000 0.00034 0.00035 0.00115 D39 -3.12209 0.00000 0.00024 -0.00024 0.00001 -3.12208 D40 0.83558 0.00000 -0.00068 0.00007 -0.00062 0.83496 D41 -2.28818 -0.00002 -0.00044 -0.00049 -0.00093 -2.28911 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008628 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-4.724687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009555 0.763908 -0.126951 2 1 0 -1.627380 1.564238 0.502659 3 1 0 -1.692721 1.001072 -1.138825 4 6 0 -1.337771 -0.519317 0.316618 5 6 0 -1.925695 -1.621031 0.731322 6 1 0 -0.261565 -0.481157 0.292887 7 1 0 -1.352235 -2.473027 1.044031 8 1 0 -2.991673 -1.729563 0.762312 9 6 0 -3.546755 0.793261 -0.052457 10 1 0 -3.867761 0.434049 0.921423 11 1 0 -3.866090 1.831403 -0.109738 12 6 0 -4.288402 0.032598 -1.132302 13 6 0 -3.762280 -0.673771 -2.109875 14 1 0 -5.360402 0.117485 -1.070264 15 1 0 -4.381502 -1.160559 -2.839356 16 1 0 -2.704727 -0.811706 -2.217592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087655 0.000000 3 H 1.086517 1.736633 0.000000 4 C 1.514832 2.111797 2.134453 0.000000 5 C 2.536060 3.207370 3.229110 1.315830 0.000000 6 H 2.186760 2.468419 2.508986 1.077144 2.064187 7 H 3.504429 4.082683 4.117057 2.084783 1.073564 8 H 2.823605 3.574610 3.571829 2.097315 1.071937 9 C 1.539284 2.141626 2.158894 2.595898 3.011803 10 H 2.158894 2.544012 3.049087 2.770477 2.833921 11 H 2.141626 2.336285 2.544012 3.478514 4.048681 12 C 2.595899 3.478514 2.770477 3.333197 3.433652 13 C 3.011803 4.048681 2.833921 3.433653 3.513225 14 H 3.540604 4.301469 3.773235 4.302385 4.250337 15 H 4.084954 5.116519 3.846296 4.431214 4.358069 16 H 2.708617 3.769025 2.339671 2.894181 3.155629 6 7 8 9 10 6 H 0.000000 7 H 2.391929 0.000000 8 H 3.038481 1.822049 0.000000 9 C 3.540604 4.084953 2.708617 0.000000 10 H 3.773235 3.846296 2.339671 1.086517 0.000000 11 H 4.301469 5.116519 3.769025 1.087655 1.736633 12 C 4.302385 4.431214 2.894180 1.514832 2.134453 13 C 4.250338 4.358069 3.155628 2.536060 3.229111 14 H 5.311750 5.219808 3.518636 2.186760 2.508985 15 H 5.219809 5.097031 3.902230 3.504429 4.117057 16 H 3.518637 3.902231 3.131235 2.823605 3.571830 11 12 13 14 15 11 H 0.000000 12 C 2.111797 0.000000 13 C 3.207369 1.315830 0.000000 14 H 2.468419 1.077144 2.064187 0.000000 15 H 4.082683 2.084783 1.073564 2.391929 0.000000 16 H 3.574610 2.097315 1.071937 3.038481 1.822049 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 0.574266 1.022124 -0.512414 2 1 0 1.076045 1.985385 -0.454625 3 1 0 0.162521 0.958177 -1.515856 4 6 0 1.631638 -0.048765 -0.339570 5 6 0 1.660464 -0.996104 0.573188 6 1 0 2.440259 0.015706 -1.048240 7 1 0 2.471795 -1.697555 0.620612 8 1 0 0.879062 -1.125240 1.295533 9 6 0 -0.574265 1.022124 0.512414 10 1 0 -0.162521 0.958177 1.515856 11 1 0 -1.076045 1.985385 0.454625 12 6 0 -1.631638 -0.048765 0.339570 13 6 0 -1.660465 -0.996104 -0.573188 14 1 0 -2.440259 0.015705 1.048241 15 1 0 -2.471795 -1.697555 -0.620612 16 1 0 -0.879063 -1.125239 -1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938320 2.5967568 2.1657192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.7671399716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.687716133 A.U. after 9 cycles Convg = 0.2353D-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 0.000013426 -0.000008541 -0.000020190 2 1 0.000005192 -0.000012464 0.000005780 3 1 0.000004822 0.000004302 -0.000002626 4 6 -0.000010879 0.000012920 0.000014481 5 6 0.000014156 0.000006374 -0.000050977 6 1 0.000002420 -0.000003474 -0.000000450 7 1 -0.000004865 0.000008552 0.000023594 8 1 -0.000005365 -0.000002704 0.000012361 9 6 -0.000014320 -0.000017626 0.000012043 10 1 -0.000004594 0.000002344 0.000004695 11 1 -0.000005845 -0.000006637 -0.000011726 12 6 0.000011940 0.000018145 -0.000004809 13 6 -0.000014718 -0.000022784 0.000045860 14 1 -0.000002640 -0.000002958 -0.000001552 15 1 0.000005845 0.000020099 -0.000014675 16 1 0.000005426 0.000004452 -0.000011808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050977 RMS 0.000014606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019303 RMS 0.000006568 Search for a local minimum. Step number 24 out of a maximum of 99 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 19 20 21 22 23 24 DE= -6.08D-07 DEPred=-4.72D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.56D-02 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00252 0.00971 0.01261 0.01631 Eigenvalues --- 0.01897 0.02509 0.03272 0.03344 0.04015 Eigenvalues --- 0.04092 0.05079 0.05125 0.05471 0.07106 Eigenvalues --- 0.09760 0.09877 0.10595 0.11443 0.12556 Eigenvalues --- 0.12839 0.14912 0.15997 0.16538 0.19952 Eigenvalues --- 0.20748 0.26589 0.26952 0.29309 0.33539 Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48653 Eigenvalues --- 0.51160 0.70040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13136197D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08646 -0.06214 -0.09241 0.09761 -0.02952 Iteration 1 RMS(Cart)= 0.00016253 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R2 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R3 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R4 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888 R5 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R6 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R7 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R8 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R9 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R10 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R11 5.91718 0.00001 -0.00029 0.00023 -0.00005 5.91712 R12 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R13 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R14 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R15 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R16 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R17 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R18 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 A1 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A2 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A3 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A4 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A5 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A6 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A7 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A8 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A9 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A10 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A11 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A12 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A13 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A14 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A15 1.75448 0.00000 0.00002 0.00004 0.00006 1.75455 A16 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A17 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A18 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A19 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A20 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A21 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A22 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A23 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A24 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A25 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A26 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A27 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A28 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A29 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A30 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 D1 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092 D2 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024 D3 -2.14396 0.00000 0.00008 -0.00010 -0.00002 -2.14397 D4 1.01803 0.00000 0.00016 -0.00014 0.00003 1.01806 D5 0.02754 0.00000 0.00007 0.00011 0.00018 0.02772 D6 -3.09366 0.00000 0.00015 0.00007 0.00022 -3.09344 D7 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984 D8 0.74646 0.00001 0.00013 0.00011 0.00024 0.74669 D9 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373 D10 3.01672 0.00000 -0.00001 0.00011 0.00010 3.01682 D11 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984 D12 0.84730 0.00000 -0.00004 -0.00006 -0.00009 0.84720 D13 0.84730 0.00000 -0.00004 -0.00006 -0.00009 0.84720 D14 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373 D15 -1.32213 -0.00001 -0.00007 -0.00022 -0.00028 -1.32241 D16 -3.11917 0.00001 0.00021 0.00016 0.00037 -3.11880 D17 0.04079 0.00000 0.00005 -0.00006 0.00000 0.04079 D18 1.05660 0.00000 0.00001 -0.00013 -0.00011 1.05648 D19 0.00115 0.00001 0.00012 0.00020 0.00032 0.00147 D20 -3.12208 0.00000 -0.00003 -0.00002 -0.00004 -3.12212 D21 -2.10628 0.00000 -0.00007 -0.00009 -0.00016 -2.10643 D22 0.83496 0.00000 -0.00006 -0.00006 -0.00011 0.83485 D23 -2.28911 -0.00002 -0.00020 -0.00026 -0.00047 -2.28958 D24 -2.07762 0.00000 0.00007 0.00002 0.00009 -2.07753 D25 2.24727 0.00000 0.00016 0.00000 0.00017 2.24744 D26 -2.07762 0.00000 0.00007 0.00002 0.00009 -2.07753 D27 2.24727 0.00000 0.00016 0.00000 0.00017 2.24744 D28 0.02754 0.00000 0.00007 0.00011 0.00018 0.02772 D29 -3.09366 0.00000 0.00015 0.00007 0.00022 -3.09344 D30 -2.14396 0.00000 0.00008 -0.00010 -0.00002 -2.14397 D31 1.01803 0.00000 0.00016 -0.00014 0.00003 1.01806 D32 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092 D33 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024 D34 1.05660 0.00000 0.00001 -0.00013 -0.00011 1.05648 D35 -3.11917 0.00001 0.00021 0.00016 0.00037 -3.11880 D36 0.04079 0.00000 0.00005 -0.00006 0.00000 0.04079 D37 -2.10627 0.00000 -0.00007 -0.00009 -0.00016 -2.10643 D38 0.00115 0.00001 0.00012 0.00020 0.00032 0.00147 D39 -3.12208 0.00000 -0.00003 -0.00002 -0.00004 -3.12212 D40 0.83496 0.00000 -0.00006 -0.00006 -0.00011 0.83485 D41 -2.28911 -0.00002 -0.00020 -0.00026 -0.00047 -2.28957 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.588559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5148 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5393 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0771 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0736 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0719 -DE/DX = 0.0 ! ! R9 R(5,16) 3.1556 -DE/DX = 0.0 ! ! R10 R(8,13) 3.1556 -DE/DX = 0.0 ! ! R11 R(8,16) 3.1312 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0229 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3375 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.9902 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1649 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.3974 -DE/DX = 0.0 ! ! A6 A(4,1,9) 116.414 -DE/DX = 0.0 ! ! A7 A(1,4,5) 127.114 -DE/DX = 0.0 ! ! A8 A(1,4,6) 113.9929 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.8832 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.1719 -DE/DX = 0.0 ! ! A11 A(4,5,8) 122.5618 -DE/DX = 0.0 ! ! A12 A(4,5,16) 66.4873 -DE/DX = 0.0 ! ! A13 A(7,5,8) 116.2586 -DE/DX = 0.0 ! ! A14 A(7,5,16) 127.4167 -DE/DX = 0.0 ! ! A15 A(5,8,13) 100.5244 -DE/DX = 0.0 ! ! A16 A(1,9,10) 109.3974 -DE/DX = 0.0 ! ! A17 A(1,9,11) 107.9902 -DE/DX = 0.0 ! ! A18 A(1,9,12) 116.414 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.0229 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.1649 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.3375 -DE/DX = 0.0 ! ! A22 A(9,12,13) 127.114 -DE/DX = 0.0 ! ! A23 A(9,12,14) 113.9929 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.8832 -DE/DX = 0.0 ! ! A25 A(8,13,12) 66.4873 -DE/DX = 0.0 ! ! A26 A(8,13,15) 127.4167 -DE/DX = 0.0 ! ! A27 A(12,13,15) 121.1719 -DE/DX = 0.0 ! ! A28 A(12,13,16) 122.5618 -DE/DX = 0.0 ! ! A29 A(15,13,16) 116.2586 -DE/DX = 0.0 ! ! A30 A(5,16,13) 100.5244 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 122.6646 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -56.1668 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -122.8397 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 58.3289 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 1.578 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -177.2535 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -72.193 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 42.7687 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 163.5083 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 172.8452 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -72.193 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 48.5465 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 48.5465 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 163.5083 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -75.7522 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -178.715 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 2.3373 -DE/DX = 0.0 ! ! D18 D(1,4,5,16) 60.5386 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 0.0657 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -178.882 -DE/DX = 0.0 ! ! D21 D(6,4,5,16) -120.6807 -DE/DX = 0.0 ! ! D22 D(4,5,8,13) 47.8398 -DE/DX = 0.0 ! ! D23 D(7,5,8,13) -131.1563 -DE/DX = 0.0 ! ! D24 D(4,5,16,13) -119.039 -DE/DX = 0.0 ! ! D25 D(7,5,16,13) 128.7592 -DE/DX = 0.0 ! ! D26 D(5,8,13,12) -119.039 -DE/DX = 0.0 ! ! D27 D(5,8,13,15) 128.7592 -DE/DX = 0.0 ! ! D28 D(1,9,12,13) 1.5779 -DE/DX = 0.0 ! ! D29 D(1,9,12,14) -177.2535 -DE/DX = 0.0 ! ! D30 D(10,9,12,13) -122.8397 -DE/DX = 0.0 ! ! D31 D(10,9,12,14) 58.3289 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 122.6646 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -56.1669 -DE/DX = 0.0 ! ! D34 D(9,12,13,8) 60.5386 -DE/DX = 0.0 ! ! D35 D(9,12,13,15) -178.715 -DE/DX = 0.0 ! ! D36 D(9,12,13,16) 2.3373 -DE/DX = 0.0 ! ! D37 D(14,12,13,8) -120.6807 -DE/DX = 0.0 ! ! D38 D(14,12,13,15) 0.0657 -DE/DX = 0.0 ! ! D39 D(14,12,13,16) -178.882 -DE/DX = 0.0 ! ! D40 D(12,13,16,5) 47.8398 -DE/DX = 0.0 ! ! D41 D(15,13,16,5) -131.1563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009555 0.763908 -0.126951 2 1 0 -1.627380 1.564238 0.502659 3 1 0 -1.692721 1.001072 -1.138825 4 6 0 -1.337771 -0.519317 0.316618 5 6 0 -1.925695 -1.621031 0.731322 6 1 0 -0.261565 -0.481157 0.292887 7 1 0 -1.352235 -2.473027 1.044031 8 1 0 -2.991673 -1.729563 0.762312 9 6 0 -3.546755 0.793261 -0.052457 10 1 0 -3.867761 0.434049 0.921423 11 1 0 -3.866090 1.831403 -0.109738 12 6 0 -4.288402 0.032598 -1.132302 13 6 0 -3.762280 -0.673771 -2.109875 14 1 0 -5.360402 0.117485 -1.070264 15 1 0 -4.381502 -1.160559 -2.839356 16 1 0 -2.704727 -0.811706 -2.217592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087655 0.000000 3 H 1.086517 1.736633 0.000000 4 C 1.514832 2.111797 2.134453 0.000000 5 C 2.536060 3.207370 3.229110 1.315830 0.000000 6 H 2.186760 2.468419 2.508986 1.077144 2.064187 7 H 3.504429 4.082683 4.117057 2.084783 1.073564 8 H 2.823605 3.574610 3.571829 2.097315 1.071937 9 C 1.539284 2.141626 2.158894 2.595898 3.011803 10 H 2.158894 2.544012 3.049087 2.770477 2.833921 11 H 2.141626 2.336285 2.544012 3.478514 4.048681 12 C 2.595899 3.478514 2.770477 3.333197 3.433652 13 C 3.011803 4.048681 2.833921 3.433653 3.513225 14 H 3.540604 4.301469 3.773235 4.302385 4.250337 15 H 4.084954 5.116519 3.846296 4.431214 4.358069 16 H 2.708617 3.769025 2.339671 2.894181 3.155629 6 7 8 9 10 6 H 0.000000 7 H 2.391929 0.000000 8 H 3.038481 1.822049 0.000000 9 C 3.540604 4.084953 2.708617 0.000000 10 H 3.773235 3.846296 2.339671 1.086517 0.000000 11 H 4.301469 5.116519 3.769025 1.087655 1.736633 12 C 4.302385 4.431214 2.894180 1.514832 2.134453 13 C 4.250338 4.358069 3.155628 2.536060 3.229111 14 H 5.311750 5.219808 3.518636 2.186760 2.508985 15 H 5.219809 5.097031 3.902230 3.504429 4.117057 16 H 3.518637 3.902231 3.131235 2.823605 3.571830 11 12 13 14 15 11 H 0.000000 12 C 2.111797 0.000000 13 C 3.207369 1.315830 0.000000 14 H 2.468419 1.077144 2.064187 0.000000 15 H 4.082683 2.084783 1.073564 2.391929 0.000000 16 H 3.574610 2.097315 1.071937 3.038481 1.822049 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 0.574266 1.022124 -0.512414 2 1 0 1.076045 1.985385 -0.454625 3 1 0 0.162521 0.958177 -1.515856 4 6 0 1.631638 -0.048765 -0.339570 5 6 0 1.660464 -0.996104 0.573188 6 1 0 2.440259 0.015706 -1.048240 7 1 0 2.471795 -1.697555 0.620612 8 1 0 0.879062 -1.125240 1.295533 9 6 0 -0.574265 1.022124 0.512414 10 1 0 -0.162521 0.958177 1.515856 11 1 0 -1.076045 1.985385 0.454625 12 6 0 -1.631638 -0.048765 0.339570 13 6 0 -1.660465 -0.996104 -0.573188 14 1 0 -2.440259 0.015705 1.048241 15 1 0 -2.471795 -1.697555 -0.620612 16 1 0 -0.879063 -1.125239 -1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938320 2.5967568 2.1657192 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49745 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40768 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03979 1.05957 1.07817 Alpha virt. eigenvalues -- 1.09174 1.09404 1.11295 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33703 1.33741 1.36435 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42917 1.43969 Alpha virt. eigenvalues -- 1.44883 1.48463 1.51473 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70905 1.78136 1.99483 2.04427 2.26751 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429615 0.390265 0.382910 0.268278 -0.069806 -0.042425 2 H 0.390265 0.506681 -0.028480 -0.050645 0.001055 -0.000820 3 H 0.382910 -0.028480 0.509692 -0.048622 0.000874 -0.000361 4 C 0.268278 -0.050645 -0.048622 5.255864 0.548272 0.403810 5 C -0.069806 0.001055 0.000874 0.548272 5.202869 -0.044975 6 H -0.042425 -0.000820 -0.000361 0.403810 -0.044975 0.465896 7 H 0.002537 -0.000058 -0.000053 -0.052361 0.397006 -0.002728 8 H -0.002900 0.000025 0.000042 -0.049629 0.396639 0.002265 9 C 0.257366 -0.041963 -0.042183 -0.072123 -0.003158 0.002273 10 H -0.042183 -0.001064 0.003380 -0.002280 0.002151 0.000023 11 H -0.041963 -0.003291 -0.001064 0.003273 -0.000034 -0.000028 12 C -0.072123 0.003273 -0.002280 0.003951 -0.001534 -0.000068 13 C -0.003158 -0.000034 0.002151 -0.001534 -0.002603 0.000024 14 H 0.002273 -0.000028 0.000023 -0.000068 0.000024 0.000000 15 H 0.000014 0.000000 -0.000044 0.000007 0.000034 0.000000 16 H -0.001317 0.000093 0.000036 0.001307 0.001271 0.000027 7 8 9 10 11 12 1 C 0.002537 -0.002900 0.257366 -0.042183 -0.041963 -0.072123 2 H -0.000058 0.000025 -0.041963 -0.001064 -0.003291 0.003273 3 H -0.000053 0.000042 -0.042183 0.003380 -0.001064 -0.002280 4 C -0.052361 -0.049629 -0.072123 -0.002280 0.003273 0.003951 5 C 0.397006 0.396639 -0.003158 0.002151 -0.000034 -0.001534 6 H -0.002728 0.002265 0.002273 0.000023 -0.000028 -0.000068 7 H 0.468714 -0.021464 0.000014 -0.000044 0.000000 0.000007 8 H -0.021464 0.455047 -0.001317 0.000036 0.000093 0.001307 9 C 0.000014 -0.001317 5.429615 0.382910 0.390265 0.268278 10 H -0.000044 0.000036 0.382910 0.509692 -0.028480 -0.048622 11 H 0.000000 0.000093 0.390265 -0.028480 0.506681 -0.050645 12 C 0.000007 0.001307 0.268278 -0.048622 -0.050645 5.255864 13 C 0.000034 0.001271 -0.069806 0.000874 0.001055 0.548272 14 H 0.000000 0.000027 -0.042425 -0.000361 -0.000820 0.403810 15 H 0.000000 0.000010 0.002537 -0.000053 -0.000058 -0.052361 16 H 0.000010 0.000022 -0.002900 0.000042 0.000025 -0.049629 13 14 15 16 1 C -0.003158 0.002273 0.000014 -0.001317 2 H -0.000034 -0.000028 0.000000 0.000093 3 H 0.002151 0.000023 -0.000044 0.000036 4 C -0.001534 -0.000068 0.000007 0.001307 5 C -0.002603 0.000024 0.000034 0.001271 6 H 0.000024 0.000000 0.000000 0.000027 7 H 0.000034 0.000000 0.000000 0.000010 8 H 0.001271 0.000027 0.000010 0.000022 9 C -0.069806 -0.042425 0.002537 -0.002900 10 H 0.000874 -0.000361 -0.000053 0.000042 11 H 0.001055 -0.000820 -0.000058 0.000025 12 C 0.548272 0.403810 -0.052361 -0.049629 13 C 5.202869 -0.044975 0.397006 0.396639 14 H -0.044975 0.465896 -0.002728 0.002265 15 H 0.397006 -0.002728 0.468714 -0.021464 16 H 0.396639 0.002265 -0.021464 0.455047 Mulliken atomic charges: 1 1 C -0.457384 2 H 0.224990 3 H 0.223980 4 C -0.207499 5 C -0.428086 6 H 0.217088 7 H 0.208384 8 H 0.218526 9 C -0.457384 10 H 0.223980 11 H 0.224990 12 C -0.207499 13 C -0.428086 14 H 0.217088 15 H 0.208384 16 H 0.218526 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008413 4 C 0.009589 5 C -0.001176 9 C -0.008413 12 C 0.009589 13 C -0.001176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4550 Z= 0.0000 Tot= 0.4550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6980 YY= -38.4470 ZZ= -38.4994 XY= 0.0000 XZ= -2.1582 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1499 YY= 0.1012 ZZ= 0.0487 XY= 0.0000 XZ= -2.1582 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3559 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5487 YYZ= 0.0000 XYZ= -3.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6816 YYYY= -243.2406 ZZZZ= -130.5539 XXXY= 0.0000 XXXZ= -19.6938 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.0616 ZZZY= 0.0000 XXYY= -117.4449 XXZZ= -111.0414 YYZZ= -63.4297 XXYZ= 0.0000 YYXZ= 4.3211 ZZXY= 0.0000 N-N= 2.237671399716D+02 E-N=-9.857920106859D+02 KE= 2.312699906707D+02 1|1|UNPC-CHWS-272|FOpt|RHF|3-21G|C6H10|LKB110|04-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||monday_gauche_opt_312G||0,1|C,-2.0095552182,0 .7639084471,-0.1269507713|H,-1.6273798801,1.5642380679,0.5026588661|H, -1.6927214834,1.0010722196,-1.1388249293|C,-1.3377711217,-0.5193169338 ,0.3166182256|C,-1.9256950457,-1.6210313654,0.7313220767|H,-0.26156527 22,-0.481156601,0.2928867779|H,-1.3522348657,-2.4730271983,1.044030582 2|H,-2.991673158,-1.7295627486,0.7623120286|C,-3.5467552912,0.79326123 52,-0.0524569094|H,-3.8677607405,0.4340486004,0.9214226333|H,-3.866089 6311,1.8314029602,-0.1097380595|C,-4.2884018746,0.0325976085,-1.132302 217|C,-3.762280367,-0.673770621,-2.109875025|H,-5.3604018087,0.1174850 96,-1.0702644801|H,-4.3815017987,-1.160558734,-2.8393558268|H,-2.70472 67632,-0.8117057427,-2.2175924921||Version=EM64W-G09RevC.01|State=1-A| HF=-231.6877161|RMSD=2.353e-009|RMSF=1.461e-005|Dipole=0.0058386,0.170 8145,0.0531757|Quadrupole=1.5207793,-0.0782645,-1.4425148,0.0687584,-0 .3795887,0.4854532|PG=C01 [X(C6H10)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 20:26:59 2013.