Entering Link 1 = C:\G09W\l1.exe PID= 4456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\lkr_gauche4. 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; --------------------- Gauche 4 optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81706 0.85252 -0.33512 C 0.42649 1.03729 0.55429 H -0.57333 1.10505 -1.34593 H -1.60227 1.49085 0.01257 H 0.74903 2.05652 0.50914 H 0.18275 0.78476 1.56509 C -1.28129 -0.6144 -0.27014 C -0.37779 -1.60237 -0.06001 H -2.31721 -0.85357 -0.3909 H -0.70034 -2.6216 -0.01486 H 0.65812 -1.3632 0.06075 C 1.5566 0.11858 0.05387 C 1.25684 -1.05648 -0.55106 H 2.57848 0.40802 0.18381 H 2.04205 -1.69481 -0.89875 H 0.23496 -1.34593 -0.681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(8,16) 0.9093 estimate D2E/DX2 ! ! R13 R(11,13) 0.9093 estimate D2E/DX2 ! ! R14 R(11,16) 0.8541 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(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(7,8,16) 97.9187 estimate D2E/DX2 ! ! A19 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A20 A(10,8,16) 120.0389 estimate D2E/DX2 ! ! A21 A(8,11,13) 129.5619 estimate D2E/DX2 ! ! A22 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(11,13,12) 97.9188 estimate D2E/DX2 ! ! A26 A(11,13,15) 120.0388 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(8,16,13) 129.5618 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 30.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(1,7,8,16) -48.4021 estimate D2E/DX2 ! ! D25 D(9,7,8,10) -0.0001 estimate D2E/DX2 ! ! D26 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D27 D(9,7,8,16) 131.5979 estimate D2E/DX2 ! ! D28 D(7,8,11,13) -69.8753 estimate D2E/DX2 ! ! D29 D(10,8,11,13) 110.1249 estimate D2E/DX2 ! ! D30 D(7,8,16,13) 119.0338 estimate D2E/DX2 ! ! D31 D(10,8,16,13) -109.3935 estimate D2E/DX2 ! ! D32 D(8,11,13,12) 119.0337 estimate D2E/DX2 ! ! D33 D(8,11,13,15) -109.3935 estimate D2E/DX2 ! ! D34 D(2,12,13,11) -48.4021 estimate D2E/DX2 ! ! D35 D(2,12,13,15) 179.9999 estimate D2E/DX2 ! ! D36 D(2,12,13,16) 0.0002 estimate D2E/DX2 ! ! D37 D(14,12,13,11) 131.5979 estimate D2E/DX2 ! ! D38 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D39 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! ! D40 D(12,13,16,8) -69.8754 estimate D2E/DX2 ! ! D41 D(15,13,16,8) 110.1248 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 -0.817064 0.852525 -0.335122 2 6 0 0.426486 1.037289 0.554286 3 1 0 -0.573332 1.105051 -1.345926 4 1 0 -1.602272 1.490851 0.012568 5 1 0 0.749035 2.056517 0.509137 6 1 0 0.182754 0.784764 1.565090 7 6 0 -1.281293 -0.614400 -0.270141 8 6 0 -0.377788 -1.602373 -0.060010 9 1 0 -2.317205 -0.853572 -0.390902 10 1 0 -0.700337 -2.621600 -0.014860 11 1 0 0.658124 -1.363202 0.060752 12 6 0 1.556598 0.118577 0.053872 13 6 0 1.256844 -1.056484 -0.551062 14 1 0 2.578478 0.408022 0.183809 15 1 0 2.042052 -1.694809 -0.898753 16 1 0 0.234964 -1.345928 -0.681002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 2.468846 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 3.444314 8 C 2.509019 2.827019 3.003658 3.327561 3.870547 9 H 2.272510 3.463607 2.790944 2.483995 4.322095 10 H 3.490808 3.870547 3.959267 4.210284 4.925447 11 H 2.691159 2.461624 3.096368 3.641061 3.450187 12 C 2.514809 1.540000 2.732978 3.444314 2.148263 13 C 2.827019 2.509019 2.941697 3.870547 3.327561 14 H 3.463607 2.272510 3.572092 4.322095 2.483995 15 H 3.870547 3.490808 3.857384 4.925447 4.210284 16 H 2.461623 2.691159 2.665100 3.450186 3.641061 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 2.941697 1.355200 0.000000 9 H 3.572092 1.070000 2.105120 0.000000 10 H 3.857384 2.105120 1.070000 2.425200 0.000000 11 H 2.665102 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 2.591620 4.018613 3.550642 13 C 3.003658 2.591620 1.791968 3.583385 2.562745 14 H 2.790944 4.018613 3.583385 5.088185 4.468637 15 H 3.959267 3.550642 2.562745 4.468637 3.026699 16 H 3.096369 1.732909 0.909319 2.615366 1.716355 11 12 13 14 15 11 H 0.000000 12 C 1.732909 0.000000 13 C 0.909317 1.355200 0.000000 14 H 2.615366 1.070000 2.105120 0.000000 15 H 1.716354 2.105120 1.070000 2.425200 0.000000 16 H 0.854143 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 6 0 -0.668988 1.216595 -0.381255 3 1 0 0.479368 1.216595 1.434320 4 1 0 1.228613 2.090246 0.119621 5 1 0 -1.228613 2.090246 -0.119621 6 1 0 -0.479368 1.216595 -1.434320 7 6 0 1.474430 -0.040810 0.004698 8 6 0 0.828512 -1.180887 -0.341108 9 1 0 2.544041 -0.014312 0.016095 10 1 0 1.388138 -2.054538 -0.602743 11 1 0 -0.241099 -1.207384 -0.352507 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 -2.054538 0.602743 16 1 0 0.241099 -1.207384 0.352508 --------------------------------------------------------------------- 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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857495677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.009841722 A.U. after 16 cycles Convg = 0.5684D-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 -0.63375 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 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473726 0.210389 0.391505 0.377190 -0.033481 -0.054040 2 C 0.210389 5.473726 -0.054040 -0.033481 0.377190 0.391505 3 H 0.391505 -0.054040 0.503204 -0.025563 0.000467 0.002980 4 H 0.377190 -0.033481 -0.025563 0.502183 -0.003746 0.000467 5 H -0.033481 0.377190 0.000467 -0.003746 0.502183 -0.025563 6 H -0.054040 0.391505 0.002980 0.000467 -0.025563 0.503204 7 C 0.309623 -0.103940 -0.057976 -0.040888 0.004551 -0.007446 8 C -0.131917 0.030684 -0.004262 0.004917 -0.001362 0.011675 9 H -0.025382 0.002461 0.000319 -0.000976 -0.000044 0.000196 10 H 0.002787 -0.000568 0.000050 -0.000079 0.000008 -0.000124 11 H -0.013654 0.020808 -0.000915 0.000388 -0.000690 0.004336 12 C -0.103940 0.309623 -0.007446 0.004551 -0.040888 -0.057976 13 C 0.030684 -0.131917 0.011675 -0.001362 0.004917 -0.004262 14 H 0.002461 -0.025382 0.000196 -0.000044 -0.000976 0.000319 15 H -0.000568 0.002787 -0.000124 0.000008 -0.000079 0.000050 16 H 0.020808 -0.013654 0.004336 -0.000690 0.000388 -0.000915 7 8 9 10 11 12 1 C 0.309623 -0.131917 -0.025382 0.002787 -0.013654 -0.103940 2 C -0.103940 0.030684 0.002461 -0.000568 0.020808 0.309623 3 H -0.057976 -0.004262 0.000319 0.000050 -0.000915 -0.007446 4 H -0.040888 0.004917 -0.000976 -0.000079 0.000388 0.004551 5 H 0.004551 -0.001362 -0.000044 0.000008 -0.000690 -0.040888 6 H -0.007446 0.011675 0.000196 -0.000124 0.004336 -0.057976 7 C 5.484745 0.526016 0.412172 -0.028927 -0.005553 0.023438 8 C 0.526016 6.670519 -0.041535 0.337461 0.656747 -0.108052 9 H 0.412172 -0.041535 0.422575 -0.003486 0.002209 -0.000165 10 H -0.028927 0.337461 -0.003486 0.400724 -0.033573 0.002212 11 H -0.005553 0.656747 0.002209 -0.033573 0.989373 -0.146138 12 C 0.023438 -0.108052 -0.000165 0.002212 -0.146138 5.484745 13 C -0.108052 -0.797749 -0.000621 0.025017 -0.481884 0.526016 14 H -0.000165 -0.000621 0.000000 0.000002 -0.002574 0.412172 15 H 0.002212 0.025017 0.000002 -0.001514 0.021145 -0.028927 16 H -0.146138 -0.481881 -0.002574 0.021145 -0.459110 -0.005553 13 14 15 16 1 C 0.030684 0.002461 -0.000568 0.020808 2 C -0.131917 -0.025382 0.002787 -0.013654 3 H 0.011675 0.000196 -0.000124 0.004336 4 H -0.001362 -0.000044 0.000008 -0.000690 5 H 0.004917 -0.000976 -0.000079 0.000388 6 H -0.004262 0.000319 0.000050 -0.000915 7 C -0.108052 -0.000165 0.002212 -0.146138 8 C -0.797749 -0.000621 0.025017 -0.481881 9 H -0.000621 0.000000 0.000002 -0.002574 10 H 0.025017 0.000002 -0.001514 0.021145 11 H -0.481884 -0.002574 0.021145 -0.459110 12 C 0.526016 0.412172 -0.028927 -0.005553 13 C 6.670522 -0.041535 0.337461 0.656748 14 H -0.041535 0.422575 -0.003486 0.002209 15 H 0.337461 -0.003486 0.400724 -0.033573 16 H 0.656748 0.002209 -0.033573 0.989371 Mulliken atomic charges: 1 1 C -0.456191 2 C -0.456190 3 H 0.235596 4 H 0.217125 5 H 0.217125 6 H 0.235596 7 C -0.263672 8 C -0.695657 9 H 0.234849 10 H 0.278866 11 H 0.449084 12 C -0.263672 13 C -0.695658 14 H 0.234849 15 H 0.278866 16 H 0.449083 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003469 2 C -0.003469 7 C -0.028823 8 C 0.032292 12 C -0.028823 13 C 0.032292 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= -7.1373 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= -306.2873 YYYY= -294.5710 ZZZZ= -82.1809 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8506 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857495677D+02 E-N=-1.024390527874D+03 KE= 2.328571842273D+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 -0.015551574 -0.031049827 0.015028428 2 6 0.027591355 -0.012084682 -0.022901447 3 1 0.004601086 0.003951734 -0.011216523 4 1 -0.010886777 0.007158247 -0.001482561 5 1 0.005900075 0.010707437 0.004743454 6 1 -0.004912664 -0.002835487 0.011420267 7 6 -0.016617136 0.029980037 0.023442689 8 6 -0.372719323 -0.135193266 0.278755239 9 1 0.001383569 -0.002144612 -0.010806422 10 1 0.010482087 -0.006520598 -0.007350881 11 1 -0.144826170 -0.141358538 0.389144253 12 6 -0.002923401 0.040027653 -0.010664650 13 6 0.362813994 0.170686539 -0.272278217 14 1 0.000878696 -0.005960328 0.009327062 15 1 -0.005062513 -0.012895945 0.003806907 16 1 0.159848698 0.087531636 -0.398967598 ------------------------------------------------------------------- Cartesian Forces: Max 0.398967598 RMS 0.134026155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395525036 RMS 0.064231926 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 0.63743 RFO step: Lambda=-3.77425028D-01 EMin= 5.75365843D-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)= 0.03110696 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 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701 R2 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R3 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R4 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R5 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R6 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R7 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R8 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R9 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R10 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R11 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R12 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R13 1.71836 0.39553 0.00000 0.19273 0.19220 1.91056 R14 1.61410 0.13864 0.00000 0.08382 0.08727 1.70137 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 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A2 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A3 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A4 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A5 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A6 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A7 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A8 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A9 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A10 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A11 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A12 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A13 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A14 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A15 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A16 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A17 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A18 1.70900 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A19 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A20 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A21 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25959 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 2.26128 -0.00038 0.00000 -0.00308 -0.00169 2.25958 D1 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D2 3.14159 0.00226 0.00000 0.00156 0.00150 -3.14009 D3 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D4 -1.04720 0.01385 0.00000 0.01151 0.01162 -1.03558 D5 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D6 -3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D7 3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D8 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D9 1.04720 0.03142 0.00000 0.01446 0.01401 1.06120 D10 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D11 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D12 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D13 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 D14 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D15 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D16 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D17 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D18 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D19 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D20 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D21 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 D22 3.14159 0.01783 0.00000 0.01347 0.01351 -3.12808 D23 0.00000 0.01689 0.00000 0.01467 0.01405 0.01405 D24 -0.84478 0.02469 0.00000 0.01350 0.01419 -0.83058 D25 0.00000 0.01475 0.00000 0.00698 0.00689 0.00689 D26 -3.14159 0.01381 0.00000 0.00818 0.00743 -3.13416 D27 2.29682 0.02161 0.00000 0.00702 0.00757 2.30439 D28 -1.21955 0.01386 0.00000 0.00467 0.00504 -1.21452 D29 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 D30 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06132 D31 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91315 D32 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06131 D33 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91315 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 0.01406 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 -3.13416 D40 -1.21956 0.01386 0.00000 0.00467 0.00504 -1.21452 D41 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 Item Value Threshold Converged? Maximum Force 0.395525 0.000450 NO RMS Force 0.064232 0.000300 NO Maximum Displacement 0.103987 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.579136D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825455 0.843639 -0.329097 2 6 0 0.437612 1.036377 0.546473 3 1 0 -0.577769 1.097088 -1.343331 4 1 0 -1.614398 1.484555 0.017967 5 1 0 0.762128 2.059347 0.503106 6 1 0 0.190331 0.781478 1.560442 7 6 0 -1.314623 -0.616295 -0.262854 8 6 0 -0.428009 -1.623267 -0.043315 9 1 0 -2.352749 -0.839431 -0.395790 10 1 0 -0.752521 -2.643229 -0.007183 11 1 0 0.632215 -1.386181 0.098829 12 6 0 1.585539 0.136200 0.049455 13 6 0 1.308988 -1.042481 -0.569015 14 1 0 2.602382 0.435583 0.196308 15 1 0 2.097079 -1.683371 -0.908290 16 1 0 0.265292 -1.338782 -0.721969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548906 0.000000 3 H 1.074362 2.146169 0.000000 4 H 1.074085 2.165855 1.754383 0.000000 5 H 2.165855 1.074085 2.476003 2.492714 0.000000 6 H 2.146169 1.074362 3.020179 2.476004 1.754383 7 C 1.541130 2.540997 2.155474 2.140630 3.472557 8 C 2.515007 2.858471 3.018742 3.327136 3.908536 9 H 2.273719 3.491795 2.792578 2.473311 4.348952 10 H 3.502456 3.906719 3.975652 4.216879 4.966767 11 H 2.698151 2.471243 3.116170 3.646222 3.471596 12 C 2.540997 1.541130 2.746464 3.472557 2.140630 13 C 2.858471 2.515007 2.955872 3.908535 3.327136 14 H 3.491795 2.273719 3.594641 4.348952 2.473311 15 H 3.906719 3.502456 3.882658 4.966767 4.216879 16 H 2.471242 2.698151 2.651473 3.471596 3.646222 6 7 8 9 10 6 H 0.000000 7 C 2.746464 0.000000 8 C 2.955872 1.359513 0.000000 9 H 3.594641 1.070125 2.107905 0.000000 10 H 3.882658 2.118912 1.070951 2.442425 0.000000 11 H 2.651474 2.124551 1.095668 3.074670 1.873206 12 C 2.155474 3.012429 2.675576 4.081692 3.632486 13 C 3.018742 2.675576 1.905474 3.671452 2.669807 14 H 2.792578 4.081692 3.671452 5.150686 4.558056 15 H 3.975652 3.632486 2.669807 4.558055 3.139035 16 H 3.116170 1.796916 1.011024 2.685123 1.802344 11 12 13 14 15 11 H 0.000000 12 C 1.796916 0.000000 13 C 1.011023 1.359513 0.000000 14 H 2.685124 1.070125 2.107905 0.000000 15 H 1.802343 2.118912 1.070951 2.442425 0.000000 16 H 0.900326 2.124551 1.095668 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 -0.673587 1.211541 -0.382174 2 6 0 0.673588 1.211541 0.382174 3 1 0 -0.466189 1.210777 -1.436328 4 1 0 -1.239664 2.088531 -0.128985 5 1 0 1.239665 2.088530 0.128985 6 1 0 0.466190 1.210777 1.436328 7 6 0 -1.506136 -0.032410 -0.015389 8 6 0 -0.885070 -1.184408 0.352647 9 1 0 -2.574734 0.007779 -0.055991 10 1 0 -1.451063 -2.059798 0.598167 11 1 0 0.209189 -1.215619 0.398605 12 6 0 1.506136 -0.032410 0.015389 13 6 0 0.885069 -1.184409 -0.352647 14 1 0 2.574734 0.007778 0.055991 15 1 0 1.451062 -2.059799 -0.598167 16 1 0 -0.209190 -1.215619 -0.398607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8625702 4.3158660 2.5580693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.0058659698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.171698270 A.U. after 15 cycles Convg = 0.9949D-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 -0.007992127 -0.023897343 0.013424892 2 6 0.017645759 -0.010688385 -0.019737585 3 1 0.001058243 0.001300445 -0.009437388 4 1 -0.005951733 0.006707842 -0.001164237 5 1 0.001854117 0.007972556 0.003843746 6 1 -0.000697814 -0.002591771 0.009201691 7 6 0.008188561 0.001094929 0.021228791 8 6 -0.317630036 -0.093420385 0.216241931 9 1 -0.000576959 0.001385700 -0.014006855 10 1 -0.001247727 -0.005839812 -0.006019939 11 1 -0.117247384 -0.097212494 0.254614624 12 6 -0.009536891 0.003735936 -0.020347022 13 6 0.300195321 0.155885635 -0.204841248 14 1 0.001084259 -0.003203207 0.013675115 15 1 0.004558465 -0.006021562 0.003854964 16 1 0.126295946 0.064791918 -0.260531480 ------------------------------------------------------------------- Cartesian Forces: Max 0.317630036 RMS 0.101279481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294446387 RMS 0.048499848 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)= 0.04185737 RMS(Int)= 0.02649749 Iteration 2 RMS(Cart)= 0.02340427 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 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179 R2 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R3 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R4 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R5 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R6 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R7 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R8 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R9 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R10 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R11 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R12 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R13 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R14 1.70137 0.10008 0.17455 0.00000 0.19030 1.89167 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 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A2 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A3 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A4 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A5 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A6 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A7 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A8 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A9 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A10 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A11 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A12 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A13 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A14 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A15 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A16 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A17 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A18 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A19 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A20 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A21 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322 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 2.25958 0.01764 -0.00339 0.00000 0.00363 2.26321 D1 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D2 -3.14009 0.00323 0.00300 0.00000 0.00262 -3.13748 D3 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D4 -1.03558 0.01220 0.02324 0.00000 0.02390 -1.01168 D5 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D6 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D7 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D8 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D9 1.06120 0.02504 0.02801 0.00000 0.02544 1.08664 D10 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47662 D11 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D12 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D13 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 D14 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D15 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D16 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47662 D17 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D18 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D19 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D20 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D21 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 D22 -3.12808 0.01363 0.02703 0.00000 0.02719 -3.10089 D23 0.01405 0.00243 0.02811 0.00000 0.02477 0.03883 D24 -0.83058 0.02672 0.02839 0.00000 0.03176 -0.79882 D25 0.00689 0.01070 0.01378 0.00000 0.01322 0.02011 D26 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D27 2.30439 0.02379 0.01514 0.00000 0.01779 2.32217 D28 -1.21452 0.01728 0.01007 0.00000 0.01191 -1.20261 D29 1.92761 0.00622 0.01114 0.00000 0.00956 1.93718 D30 2.06132 -0.01783 -0.03243 0.00000 -0.03425 2.02706 D31 -1.91315 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 D32 2.06131 -0.01783 -0.03243 0.00000 -0.03425 2.02706 D33 -1.91315 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 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 0.01406 0.00243 0.02811 0.00000 0.02477 0.03883 D37 2.30439 0.02379 0.01514 0.00000 0.01779 2.32218 D38 0.00689 0.01070 0.01378 0.00000 0.01322 0.02011 D39 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D40 -1.21452 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 0.294446 0.000450 NO RMS Force 0.048500 0.000300 NO Maximum Displacement 0.210533 0.001800 NO RMS Displacement 0.062997 0.001200 NO Predicted change in Energy=-1.856071D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842308 0.824296 -0.316113 2 6 0 0.460628 1.033638 0.529459 3 1 0 -0.588111 1.079432 -1.337567 4 1 0 -1.637884 1.470598 0.031203 5 1 0 0.788119 2.064330 0.488232 6 1 0 0.207564 0.774444 1.550171 7 6 0 -1.382516 -0.619828 -0.248434 8 6 0 -0.530928 -1.664135 -0.013680 9 1 0 -2.424256 -0.810174 -0.404148 10 1 0 -0.858680 -2.685528 0.004961 11 1 0 0.575874 -1.432079 0.167794 12 6 0 1.644364 0.172219 0.040964 13 6 0 1.415288 -1.013730 -0.600861 14 1 0 2.649931 0.492161 0.220333 15 1 0 2.208488 -1.659882 -0.923867 16 1 0 0.330467 -1.324533 -0.796710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567310 0.000000 3 H 1.083087 2.141900 0.000000 4 H 1.082255 2.200670 1.768775 0.000000 5 H 2.200670 1.082255 2.489493 2.539072 0.000000 6 H 2.141900 1.083087 3.010838 2.489493 1.768775 7 C 1.543341 2.595429 2.169049 2.124451 3.529737 8 C 2.526007 2.925092 3.046819 3.324744 3.986635 9 H 2.276357 3.548778 2.795229 2.451496 4.402099 10 H 3.524517 3.980938 4.006309 4.228621 5.050411 11 H 2.708623 2.494763 3.150978 3.653070 3.517472 12 C 2.595428 1.543341 2.776208 3.529737 2.124451 13 C 2.925092 2.526007 2.989594 3.986634 3.324744 14 H 3.548778 2.276357 3.640997 4.402099 2.451496 15 H 3.980938 3.524517 3.936490 5.050411 4.228621 16 H 2.494763 2.708623 2.629707 3.517472 3.653070 6 7 8 9 10 6 H 0.000000 7 C 2.776208 0.000000 8 C 2.989594 1.367804 0.000000 9 H 3.640997 1.070374 2.113388 0.000000 10 H 3.936491 2.146096 1.072852 2.476965 0.000000 11 H 2.629708 2.160623 1.145335 3.116836 1.911960 12 C 2.169049 3.142148 2.847293 4.209144 3.799111 13 C 3.046818 2.847293 2.134377 3.849966 2.886669 14 H 2.795230 4.209144 3.849966 5.275740 4.738612 15 H 4.006308 3.799110 2.886669 4.738611 3.364846 16 H 3.150978 1.931716 1.212628 2.829695 1.977133 11 12 13 14 15 11 H 0.000000 12 C 1.931717 0.000000 13 C 1.212627 1.367805 0.000000 14 H 2.829695 1.070374 2.113388 0.000000 15 H 1.977131 2.146096 1.072852 2.476965 0.000000 16 H 1.001030 2.160623 1.145335 3.116836 1.911960 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 -0.684280 1.200098 -0.381937 2 6 0 0.684281 1.200098 0.381937 3 1 0 -0.444787 1.197959 -1.438211 4 1 0 -1.261414 2.083997 -0.143367 5 1 0 1.261416 2.083996 0.143367 6 1 0 0.444788 1.197959 1.438211 7 6 0 -1.570658 -0.015091 -0.036177 8 6 0 -1.001123 -1.190598 0.369657 9 1 0 -2.634593 0.053217 -0.131451 10 1 0 -1.577695 -2.069516 0.584320 11 1 0 0.138021 -1.232105 0.481107 12 6 0 1.570658 -0.015092 0.036177 13 6 0 1.001121 -1.190599 -0.369657 14 1 0 2.634593 0.053214 0.131451 15 1 0 1.577693 -2.069517 -0.584320 16 1 0 -0.138023 -1.232104 -0.481109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8526276 3.9066616 2.4170212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1785027386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.377154951 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 -0.000603279 -0.013773980 0.006007358 2 6 0.006887461 -0.008740158 -0.010116730 3 1 -0.004676411 -0.001032278 -0.004756645 4 1 0.002761251 0.006386324 -0.000958048 5 1 -0.005494495 0.003406006 0.002745377 6 1 0.004975410 -0.000038962 0.004561110 7 6 0.034638168 -0.023501703 0.018096537 8 6 -0.166658347 -0.023490703 0.121646660 9 1 -0.001548639 0.004072672 -0.011150281 10 1 -0.006798137 -0.002371689 -0.002448686 11 1 -0.107316051 -0.063482680 0.133022419 12 6 -0.019633986 -0.030253372 -0.027908039 13 6 0.143936017 0.104897752 -0.106788268 14 1 0.000307920 0.000372407 0.011961629 15 1 0.007260865 0.000713811 0.002146090 16 1 0.111962254 0.046836551 -0.136060483 ------------------------------------------------------------------- Cartesian Forces: Max 0.166658347 RMS 0.057361545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165769652 RMS 0.027391652 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)= 0.05669972 RMS(Int)= 0.06509163 Iteration 2 RMS(Cart)= 0.02998953 RMS(Int)= 0.02971955 Iteration 3 RMS(Cart)= 0.02737475 RMS(Int)= 0.00517524 Iteration 4 RMS(Cart)= 0.00079367 RMS(Int)= 0.00507694 Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00507693 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00507693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96179 -0.00271 0.05852 0.00000 0.06240 3.02419 R2 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R3 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R4 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R5 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R6 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R7 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R8 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R9 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R10 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R11 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863 R12 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R13 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R14 1.89167 0.05497 0.32024 0.00000 0.34788 2.23955 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 2.31863 A1 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A2 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A3 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A4 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A5 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A6 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A7 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A8 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A9 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A10 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A11 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A12 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A13 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A14 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A15 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A16 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A17 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A18 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A19 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A20 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A21 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285 A22 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A23 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A24 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A25 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 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 2.26321 0.01253 0.00611 0.00000 0.01963 2.28284 D1 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D2 -3.13748 0.00343 0.00441 0.00000 0.00325 -3.13423 D3 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D4 -1.01168 0.00885 0.04022 0.00000 0.04197 -0.96971 D5 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D6 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D7 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D8 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D9 1.08664 0.01213 0.04281 0.00000 0.03580 1.12244 D10 -0.47662 0.01170 0.05138 0.00000 0.04425 -0.43236 D11 2.68565 0.01355 0.07501 0.00000 0.06981 2.75546 D12 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D13 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 D14 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D15 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D16 -0.47662 0.01170 0.05138 0.00000 0.04425 -0.43236 D17 2.68565 0.01355 0.07501 0.00000 0.06981 2.75546 D18 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D19 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D20 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D21 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 D22 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05497 D23 0.03883 -0.00055 0.04169 0.00000 0.03416 0.07298 D24 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D25 0.02011 0.00541 0.02224 0.00000 0.02065 0.04076 D26 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11447 D27 2.32217 0.01460 0.02993 0.00000 0.03387 2.35605 D28 -1.20261 0.01214 0.02003 0.00000 0.02354 -1.17907 D29 1.93718 0.00448 0.01609 0.00000 0.01280 1.94998 D30 2.02706 -0.00834 -0.05765 0.00000 -0.06156 1.96550 D31 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D32 2.02706 -0.00834 -0.05765 0.00000 -0.06156 1.96550 D33 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D34 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D35 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05497 D36 0.03883 -0.00055 0.04169 0.00000 0.03416 0.07298 D37 2.32218 0.01460 0.02993 0.00000 0.03387 2.35605 D38 0.02011 0.00541 0.02224 0.00000 0.02065 0.04076 D39 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11447 D40 -1.20261 0.01214 0.02004 0.00000 0.02354 -1.17908 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 0.362054 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-6.331233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870343 0.786417 -0.291838 2 6 0 0.501536 1.025400 0.496765 3 1 0 -0.608829 1.044089 -1.326396 4 1 0 -1.674563 1.442632 0.060069 5 1 0 0.831057 2.069871 0.455273 6 1 0 0.242108 0.760254 1.529960 7 6 0 -1.500495 -0.624989 -0.224369 8 6 0 -0.711760 -1.730073 0.026053 9 1 0 -2.546064 -0.757545 -0.413611 10 1 0 -1.042922 -2.753863 0.017458 11 1 0 0.471123 -1.507533 0.264197 12 6 0 1.746186 0.235265 0.027465 13 6 0 1.600246 -0.962570 -0.643292 14 1 0 2.729088 0.592338 0.257686 15 1 0 2.400079 -1.617875 -0.941170 16 1 0 0.449596 -1.300590 -0.902515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600331 0.000000 3 H 1.097769 2.134754 0.000000 4 H 1.096005 2.258361 1.793575 0.000000 5 H 2.258361 1.096005 2.509949 2.612996 0.000000 6 H 2.134754 1.097769 2.993897 2.509949 1.793575 7 C 1.547161 2.692944 2.189829 2.094340 3.627715 8 C 2.541441 3.047341 3.087991 3.315750 4.123602 9 H 2.281817 3.646306 2.798561 2.413434 4.489342 10 H 3.557953 4.110708 4.052014 4.243979 5.193447 11 H 2.714942 2.543770 3.194848 3.653643 3.600540 12 C 2.692944 1.547161 2.834295 3.627715 2.094340 13 C 3.047341 2.541441 3.061588 4.123601 3.315750 14 H 3.646306 2.281817 3.722241 4.489342 2.413435 15 H 4.110707 3.557953 4.035836 5.193447 4.243979 16 H 2.543769 2.714942 2.607193 3.600539 3.653643 6 7 8 9 10 6 H 0.000000 7 C 2.834296 0.000000 8 C 3.061589 1.380588 0.000000 9 H 3.722242 1.070794 2.122212 0.000000 10 H 4.035837 2.190881 1.076052 2.535852 0.000000 11 H 2.607194 2.214691 1.226967 3.182031 1.976499 12 C 2.189829 3.368144 3.147071 4.427599 4.088289 13 C 3.087990 3.147070 2.526352 4.157725 3.260622 14 H 2.798561 4.427599 4.157726 5.486352 5.048052 15 H 4.052014 4.088289 3.260622 5.048051 3.750158 16 H 3.194849 2.172366 1.547722 3.083489 2.277271 11 12 13 14 15 11 H 0.000000 12 C 2.172366 0.000000 13 C 1.547721 1.380588 0.000000 14 H 3.083490 1.070794 2.122213 0.000000 15 H 2.277270 2.190881 1.076052 2.535852 0.000000 16 H 1.185119 2.214692 1.226967 3.182032 1.976499 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 0.706636 -1.176136 -0.375405 2 6 0 -0.706638 -1.176136 0.375405 3 1 0 0.423088 -1.172197 -1.435915 4 1 0 1.297330 -2.072522 -0.154500 5 1 0 -1.297332 -2.072521 0.154499 6 1 0 -0.423089 -1.172197 1.435915 7 6 0 1.682701 -0.015764 -0.067927 8 6 0 1.203732 1.198042 0.382944 9 1 0 2.732340 -0.134101 -0.243582 10 1 0 1.792332 2.083048 0.550885 11 1 0 -0.003667 1.258910 0.592548 12 6 0 -1.682702 -0.015763 0.067927 13 6 0 -1.203730 1.198043 -0.382944 14 1 0 -2.732340 -0.134099 0.243581 15 1 0 -1.792329 2.083049 -0.550885 16 1 0 0.003668 1.258909 -0.592548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8732374 3.3107644 2.1872607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9026064865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.522132546 A.U. after 14 cycles Convg = 0.3366D-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 0.005109298 0.000037521 -0.008174026 2 6 -0.003662214 -0.005221967 0.007227706 3 1 -0.013126017 -0.004117116 0.002693374 4 1 0.015895245 0.006796929 -0.001644494 5 1 -0.016930138 -0.003089201 0.002321250 6 1 0.013106795 0.004185932 -0.002680836 7 6 0.061174360 -0.049350318 0.015267739 8 6 -0.025220612 0.039283540 0.053970982 9 1 -0.001464496 0.006331574 -0.007131433 10 1 -0.007377469 0.003454180 0.000855928 11 1 -0.113386492 -0.043343956 0.048398400 12 6 -0.029204397 -0.065187881 -0.036173543 13 6 -0.002999391 0.061819887 -0.035517453 14 1 -0.001267722 0.003457051 0.008918106 15 1 0.004529250 0.006750051 0.001006576 16 1 0.114823999 0.038193772 -0.049338275 ------------------------------------------------------------------- Cartesian Forces: Max 0.114823999 RMS 0.034959372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066718596 RMS 0.018452291 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)= 0.05704068 RMS(Int)= 0.06446752 Iteration 2 RMS(Cart)= 0.03099435 RMS(Int)= 0.02750075 Iteration 3 RMS(Cart)= 0.02678214 RMS(Int)= 0.00424244 Iteration 4 RMS(Cart)= 0.00057194 RMS(Int)= 0.00418658 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418658 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138 R2 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R3 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R4 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R5 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R6 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R7 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R8 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R9 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R10 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R11 2.31863 -0.06672 0.15433 0.00000 0.15236 2.47099 R12 2.92477 0.06670 0.63350 0.00000 0.62775 3.55252 R13 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251 R14 2.23955 0.02748 0.34802 0.00000 0.36572 2.60527 R15 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 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 2.31863 -0.06672 0.15433 0.00000 0.15236 2.47099 A1 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A2 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A3 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A4 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A5 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A6 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A7 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A8 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A9 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A10 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A11 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A12 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A13 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A14 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A15 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A16 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25149 A17 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502 A18 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A19 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A20 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A21 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115 A22 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A23 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A24 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A25 1.66870 -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 -0.04226 1.98502 A29 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A30 2.28284 0.00103 0.01964 0.00000 0.02830 2.31115 D1 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D2 -3.13423 0.00364 0.00325 0.00000 0.00199 -3.13223 D3 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D4 -0.96971 0.00657 0.04199 0.00000 0.04377 -0.92594 D5 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D6 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D7 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D8 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D9 1.12244 0.00338 0.03581 0.00000 0.02790 1.15034 D10 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39667 D11 2.75546 0.00231 0.06984 0.00000 0.06324 2.81869 D12 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D13 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 D14 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60740 D15 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D16 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39667 D17 2.75546 0.00231 0.06984 0.00000 0.06324 2.81869 D18 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60741 D19 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D20 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D21 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 D22 -3.05497 0.00261 0.04594 0.00000 0.04604 -3.00894 D23 0.07298 0.00059 0.03417 0.00000 0.02777 0.10075 D24 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D25 0.04076 0.00228 0.02066 0.00000 0.01907 0.05983 D26 -3.11447 0.00025 0.00890 0.00000 0.00080 -3.11367 D27 2.35605 0.00506 0.03389 0.00000 0.03446 2.39050 D28 -1.17907 0.00749 0.02355 0.00000 0.02597 -1.15310 D29 1.94998 0.00557 0.01281 0.00000 0.01063 1.96060 D30 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90118 D31 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D32 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90117 D33 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D34 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D35 -3.05497 0.00261 0.04594 0.00000 0.04604 -3.00894 D36 0.07298 0.00059 0.03417 0.00000 0.02777 0.10076 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 -3.11366 D40 -1.17908 0.00749 0.02355 0.00000 0.02597 -1.15311 D41 1.94998 0.00557 0.01281 0.00000 0.01063 1.96060 Item Value Threshold Converged? Maximum Force 0.066719 0.000450 NO RMS Force 0.018452 0.000300 NO Maximum Displacement 0.368638 0.001800 NO RMS Displacement 0.108751 0.001200 NO Predicted change in Energy=-2.033971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897008 0.741122 -0.265027 2 6 0 0.544758 1.011376 0.459128 3 1 0 -0.631759 1.001145 -1.313641 4 1 0 -1.706954 1.408526 0.095701 5 1 0 0.872772 2.070571 0.413543 6 1 0 0.282228 0.741616 1.505965 7 6 0 -1.621780 -0.628934 -0.199635 8 6 0 -0.900629 -1.791749 0.056017 9 1 0 -2.668336 -0.700490 -0.416657 10 1 0 -1.232951 -2.818050 0.023491 11 1 0 0.357824 -1.578806 0.340172 12 6 0 1.850178 0.301165 0.014040 13 6 0 1.790867 -0.907176 -0.674403 14 1 0 2.805831 0.698397 0.290504 15 1 0 2.595154 -1.571766 -0.950503 16 1 0 0.575846 -1.275720 -0.986959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.635888 0.000000 3 H 1.112456 2.127677 0.000000 4 H 1.109759 2.315171 1.818859 0.000000 5 H 2.315171 1.109759 2.527935 2.682223 0.000000 6 H 2.127677 1.112456 2.975383 2.527935 1.818859 7 C 1.551330 2.796153 2.208689 2.060515 3.726407 8 C 2.553140 3.179490 3.122261 3.300530 4.265008 9 H 2.288852 3.744524 2.801390 2.373756 4.572468 10 H 3.586615 4.244353 4.090917 4.253685 5.337118 11 H 2.706093 2.599642 3.220329 3.639675 3.686260 12 C 2.796153 1.551330 2.900469 3.726407 2.060515 13 C 3.179489 2.553139 3.149513 4.265008 3.300530 14 H 3.744524 2.288852 3.805517 4.572468 2.373756 15 H 4.244352 3.586615 4.143031 5.337117 4.253685 16 H 2.599641 2.706093 2.597911 3.686259 3.639675 6 7 8 9 10 6 H 0.000000 7 C 2.900470 0.000000 8 C 3.149514 1.391962 0.000000 9 H 3.805519 1.071214 2.130506 0.000000 10 H 4.143032 2.234547 1.079254 2.595789 0.000000 11 H 2.597912 2.261080 1.307590 3.240660 2.041220 12 C 2.208689 3.600727 3.456731 4.648202 4.385804 13 C 3.122260 3.456730 2.925770 4.471425 3.644444 14 H 2.801391 4.648202 4.471427 5.694161 5.361759 15 H 4.090917 4.385803 3.644444 5.361757 4.142014 16 H 3.220330 2.422348 1.879910 3.343778 2.582932 11 12 13 14 15 11 H 0.000000 12 C 2.422349 0.000000 13 C 1.879910 1.391962 0.000000 14 H 3.343779 1.071214 2.130507 0.000000 15 H 2.582932 2.234547 1.079254 2.595789 0.000000 16 H 1.378648 2.261080 1.307590 3.240660 2.041219 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 0.733567 -1.145289 -0.361816 2 6 0 -0.733568 -1.145288 0.361816 3 1 0 0.416637 -1.140156 -1.428159 4 1 0 1.332607 -2.055333 -0.150780 5 1 0 -1.332609 -2.055332 0.150779 6 1 0 -0.416638 -1.140156 1.428159 7 6 0 1.797897 -0.048837 -0.094200 8 6 0 1.412120 1.200936 0.382038 9 1 0 2.827117 -0.220492 -0.336561 10 1 0 2.007123 2.092158 0.510422 11 1 0 0.140385 1.282949 0.674878 12 6 0 -1.797897 -0.048835 0.094200 13 6 0 -1.412118 1.200937 -0.382038 14 1 0 -2.827118 -0.220489 0.336560 15 1 0 -2.007121 2.092160 -0.510422 16 1 0 -0.140383 1.282949 -0.674878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9449385 2.8196135 1.9734737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9710331694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.545384596 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 0.006118029 0.013024868 -0.023921148 2 6 -0.009610025 -0.000514255 0.026204576 3 1 -0.020777971 -0.006667486 0.009456232 4 1 0.027821005 0.007955138 -0.003061247 5 1 -0.027635571 -0.008619397 0.002940022 6 1 0.020346878 0.008211854 -0.009174386 7 6 0.076741940 -0.071769953 0.014638455 8 6 0.032937758 0.069730933 0.027499385 9 1 -0.001001186 0.008317141 -0.004582206 10 1 -0.006896463 0.008405036 0.002565869 11 1 -0.111237565 -0.033405826 0.007233578 12 6 -0.031268496 -0.091146961 -0.044374482 13 6 -0.065871152 0.048259246 -0.005963567 14 1 -0.002897296 0.005649822 0.007131515 15 1 0.001471774 0.011029903 0.000981439 16 1 0.111758340 0.031539938 -0.007574037 ------------------------------------------------------------------- Cartesian Forces: Max 0.111758340 RMS 0.037587491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096591666 RMS 0.021470090 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 --- 0.52452 0.53542 RFO step: Lambda=-8.37925865D-02 EMin= 4.60847812D-03 Quartic linear search produced a step of -0.20607. Iteration 1 RMS(Cart)= 0.06050377 RMS(Int)= 0.00216077 Iteration 2 RMS(Cart)= 0.00201238 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 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897 R2 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R3 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R4 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R5 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R6 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R7 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R8 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R9 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R10 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R11 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 R12 3.55252 0.02124 -0.12936 0.13165 0.00101 3.55353 R13 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55353 R14 2.60527 0.01809 -0.07536 0.09229 0.01850 2.62377 R15 2.63043 -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 -0.00876 -0.01001 2.02948 R18 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 A1 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A2 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A3 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07206 A4 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A5 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A6 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A7 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A8 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A9 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205 A10 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A11 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A12 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A13 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A14 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A15 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A16 2.25149 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A17 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A18 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A19 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A20 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A21 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 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 2.30286 D1 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D2 -3.13223 0.00341 -0.00041 0.01250 0.01242 -3.11981 D3 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D4 -0.92594 0.00653 -0.00902 0.04125 0.03518 -0.89076 D5 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D6 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D7 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D8 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D9 1.15034 0.00150 -0.00575 0.03449 0.02764 1.17798 D10 -0.39667 -0.00143 -0.00736 -0.00682 -0.01392 -0.41058 D11 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D12 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D13 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 D14 -2.60740 0.01009 -0.00006 0.05061 0.05253 -2.55488 D15 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64515 D16 -0.39667 -0.00143 -0.00736 -0.00682 -0.01392 -0.41058 D17 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D18 -2.60741 0.01009 -0.00006 0.05061 0.05253 -2.55488 D19 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64514 D20 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D21 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 D22 -3.00894 0.00067 -0.00949 -0.00412 -0.01425 -3.02319 D23 0.10075 0.00086 -0.00572 -0.01844 -0.02430 0.07645 D24 -0.67826 0.00226 -0.01266 -0.00426 -0.01584 -0.69410 D25 0.05983 0.00147 -0.00393 0.00234 -0.00140 0.05843 D26 -3.11367 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D27 2.39050 0.00305 -0.00710 0.00220 -0.00299 2.38751 D28 -1.15310 0.00698 -0.00535 0.05346 0.04768 -1.10542 D29 1.96060 0.00698 -0.00219 0.04046 0.03786 1.99846 D30 1.90118 0.00205 0.01326 -0.01647 -0.00413 1.89704 D31 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 D32 1.90117 0.00205 0.01326 -0.01647 -0.00413 1.89704 D33 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 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 0.10076 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 -3.11366 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D40 -1.15311 0.00698 -0.00535 0.05346 0.04768 -1.10542 D41 1.96060 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 0.191009 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-5.323100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858480 0.739211 -0.289880 2 6 0 0.514871 0.982327 0.478330 3 1 0 -0.642548 0.978631 -1.338035 4 1 0 -1.609791 1.442704 0.076722 5 1 0 0.773804 2.042861 0.433703 6 1 0 0.305051 0.721015 1.522489 7 6 0 -1.520702 -0.642293 -0.197465 8 6 0 -0.851294 -1.755874 0.081088 9 1 0 -2.568022 -0.694687 -0.424602 10 1 0 -1.218253 -2.765073 0.065594 11 1 0 0.306423 -1.573303 0.336312 12 6 0 1.769786 0.240414 -0.001657 13 6 0 1.728129 -0.895030 -0.690708 14 1 0 2.717396 0.650033 0.290681 15 1 0 2.552042 -1.522947 -0.974026 16 1 0 0.617629 -1.246763 -0.976809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.592277 0.000000 3 H 1.096621 2.153791 0.000000 4 H 1.092598 2.210753 1.775517 0.000000 5 H 2.210752 1.092598 2.505533 2.483777 0.000000 6 H 2.153791 1.096621 3.024386 2.505533 1.775517 7 C 1.534807 2.690660 2.167821 2.104835 3.587922 8 C 2.522521 3.085766 3.087879 3.287284 4.146766 9 H 2.235341 3.623796 2.709576 2.395407 4.404391 10 H 3.540593 4.149346 4.039422 4.225969 5.217281 11 H 2.663988 2.568047 3.196303 3.582675 3.647543 12 C 2.690660 1.534807 2.854860 3.587922 2.104835 13 C 3.085766 2.522521 3.090267 4.146765 3.287284 14 H 3.623796 2.235341 3.748323 4.404391 2.395407 15 H 4.149346 3.540593 4.073795 5.217280 4.225969 16 H 2.568046 2.663988 2.582811 3.647542 3.582675 6 7 8 9 10 6 H 0.000000 7 C 2.854861 0.000000 8 C 3.090267 1.328819 0.000000 9 H 3.748323 1.072947 2.080624 0.000000 10 H 4.073795 2.160294 1.073956 2.519656 0.000000 11 H 2.582811 2.118982 1.199492 3.100547 1.954032 12 C 2.167821 3.412452 3.295766 4.457564 4.238614 13 C 3.087879 3.295765 2.826684 4.309044 3.570744 14 H 2.709576 4.457564 4.309045 5.500505 5.215644 15 H 4.039421 4.238613 3.570744 5.215643 4.103511 16 H 3.196303 2.354829 1.880445 3.279953 2.600448 11 12 13 14 15 11 H 0.000000 12 C 2.354830 0.000000 13 C 1.880445 1.328819 0.000000 14 H 3.279954 1.072947 2.080624 0.000000 15 H 2.600447 2.160293 1.073956 2.519656 0.000000 16 H 1.388440 2.118982 1.199492 3.100547 1.954031 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 0.695029 -1.135507 -0.388291 2 6 0 -0.695030 -1.135507 0.388291 3 1 0 0.425288 -1.123968 -1.451157 4 1 0 1.229035 -2.065278 -0.178212 5 1 0 -1.229036 -2.065278 0.178212 6 1 0 -0.425289 -1.123968 1.451157 7 6 0 1.703566 -0.016312 -0.095226 8 6 0 1.356981 1.169088 0.395147 9 1 0 2.727057 -0.204596 -0.356437 10 1 0 1.981412 2.031968 0.532645 11 1 0 0.192133 1.258250 0.667103 12 6 0 -1.703567 -0.016311 0.095226 13 6 0 -1.356980 1.169089 -0.395147 14 1 0 -2.727057 -0.204594 0.356436 15 1 0 -1.981411 2.031969 -0.532645 16 1 0 -0.192132 1.258250 -0.667103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486816 3.0547069 2.1204847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9343130960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.613491519 A.U. after 11 cycles Convg = 0.4770D-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 0.008441981 0.003499956 -0.004311403 2 6 -0.008621179 -0.002857956 0.004428545 3 1 -0.008656181 -0.002873300 0.003974863 4 1 0.009980991 0.003243241 -0.001992176 5 1 -0.010028055 -0.003074584 0.002022972 6 1 0.008521370 0.003356239 -0.003886723 7 6 0.016597278 -0.015588169 0.002016009 8 6 0.045393626 0.022059551 0.033001393 9 1 -0.001487765 0.004216476 -0.004336653 10 1 -0.005916352 0.004371882 0.002602311 11 1 -0.089170255 -0.034083913 0.014121637 12 6 -0.006623896 -0.020143468 -0.008537842 13 6 -0.053136338 0.005680696 -0.027938269 14 1 -0.000441425 0.002695174 0.005598216 15 1 0.002651845 0.007323757 -0.000467587 16 1 0.092494353 0.022174418 -0.016295292 ------------------------------------------------------------------- Cartesian Forces: Max 0.092494353 RMS 0.024053899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070306959 RMS 0.012271469 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 0.61847 RFO step: Lambda=-3.20371209D-02 EMin= 5.00928416D-03 Quartic linear search produced a step of 0.74833. Iteration 1 RMS(Cart)= 0.04820313 RMS(Int)= 0.01400272 Iteration 2 RMS(Cart)= 0.01162340 RMS(Int)= 0.00300426 Iteration 3 RMS(Cart)= 0.00012338 RMS(Int)= 0.00299756 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362 R2 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R3 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R4 2.90036 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R5 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R6 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R7 2.90036 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R8 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R9 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R10 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R11 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 R12 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R13 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R14 2.62377 0.02121 0.01385 0.16492 0.19570 2.81947 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 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 A1 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A2 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A3 2.07206 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A4 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A5 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A6 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A7 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A8 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A9 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A10 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A11 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A12 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A13 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A14 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A15 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A16 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A17 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A18 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A19 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A20 2.10972 0.00483 0.02338 0.01674 0.04300 2.15272 A21 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 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 -0.01049 0.00389 2.07066 A30 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 D1 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D2 -3.11981 0.00178 0.00929 0.00400 0.01327 -3.10654 D3 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D4 -0.89076 0.00365 0.02633 0.01215 0.04157 -0.84918 D5 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D6 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D7 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D8 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D9 1.17798 0.00120 0.02069 0.00241 0.02092 1.19890 D10 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D11 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D12 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D13 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 D14 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D15 0.64515 0.00352 0.02783 -0.00615 0.02325 0.66840 D16 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D17 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D18 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D19 0.64514 0.00352 0.02783 -0.00615 0.02325 0.66840 D20 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D21 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 D22 -3.02319 -0.00098 -0.01066 -0.01915 -0.03068 -3.05386 D23 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 D24 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D25 0.05843 -0.00052 -0.00105 -0.01837 -0.01969 0.03874 D26 -3.12512 -0.00092 -0.00857 -0.00655 -0.01876 3.13930 D27 2.38751 0.00170 -0.00224 0.00402 0.00743 2.39494 D28 -1.10542 0.00534 0.03568 0.04606 0.08179 -1.02363 D29 1.99846 0.00482 0.02833 0.05652 0.08176 2.08022 D30 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D31 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D32 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D33 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D34 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D35 -3.02319 -0.00098 -0.01066 -0.01915 -0.03068 -3.05386 D36 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 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 -3.12512 -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 0.070307 0.000450 NO RMS Force 0.012271 0.000300 NO Maximum Displacement 0.238043 0.001800 NO RMS Displacement 0.054680 0.001200 NO Predicted change in Energy=-4.267697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829099 0.729669 -0.297690 2 6 0 0.495119 0.957370 0.479843 3 1 0 -0.646052 0.952469 -1.342800 4 1 0 -1.547916 1.453548 0.061041 5 1 0 0.716596 2.015298 0.446332 6 1 0 0.321642 0.700285 1.518695 7 6 0 -1.465838 -0.648119 -0.188687 8 6 0 -0.831929 -1.740746 0.118433 9 1 0 -2.514979 -0.665610 -0.435747 10 1 0 -1.243211 -2.727459 0.127086 11 1 0 0.185747 -1.618325 0.340736 12 6 0 1.724736 0.211076 -0.016854 13 6 0 1.700455 -0.880391 -0.722620 14 1 0 2.658206 0.642981 0.305846 15 1 0 2.548967 -1.460124 -1.017186 16 1 0 0.743596 -1.220696 -0.984693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552404 0.000000 3 H 1.084159 2.150423 0.000000 4 H 1.081382 2.143731 1.742185 0.000000 5 H 2.143731 1.081382 2.487450 2.364747 0.000000 6 H 2.150423 1.084159 3.031201 2.487450 1.742185 7 C 1.521716 2.621046 2.136799 2.118043 3.501436 8 C 2.505218 3.028449 3.069716 3.274056 4.075943 9 H 2.192728 3.540207 2.633214 2.381772 4.290502 10 H 3.507658 4.089523 4.007373 4.192616 5.141645 11 H 2.636395 2.597935 3.183577 3.538392 3.673713 12 C 2.621046 1.521716 2.815747 3.501436 2.118043 13 C 3.028449 2.505218 3.041397 4.075943 3.274056 14 H 3.540207 2.192729 3.705662 4.290502 2.381773 15 H 4.089523 3.507658 4.016811 5.141645 4.192616 16 H 2.597935 2.636395 2.604229 3.673713 3.538392 6 7 8 9 10 6 H 0.000000 7 C 2.815747 0.000000 8 C 3.041396 1.299998 0.000000 9 H 3.705662 1.077981 2.072605 0.000000 10 H 4.016811 2.114931 1.069033 2.487046 0.000000 11 H 2.604229 1.987290 1.048842 2.967240 1.821468 12 C 2.136799 3.308701 3.219386 4.349625 4.179045 13 C 3.069716 3.219386 2.803667 4.230640 3.577546 14 H 2.633214 4.349625 4.230641 5.387413 5.158767 15 H 4.007373 4.179045 3.577546 5.158767 4.158859 16 H 3.183577 2.417244 1.992390 3.350787 2.730163 11 12 13 14 15 11 H 0.000000 12 C 2.417243 0.000000 13 C 1.992389 1.299998 0.000000 14 H 3.350787 1.077981 2.072605 0.000000 15 H 2.730162 2.114931 1.069033 2.487046 0.000000 16 H 1.492000 1.987289 1.048842 2.967240 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 -0.403454 2 6 0 -0.663110 -1.121895 0.403455 3 1 0 0.413056 -1.103824 -1.458228 4 1 0 1.163418 -2.061037 -0.210867 5 1 0 -1.163418 -2.061037 0.210867 6 1 0 -0.413056 -1.103824 1.458228 7 6 0 1.650764 -0.002348 -0.108881 8 6 0 1.340708 1.148828 0.409437 9 1 0 2.662104 -0.220775 -0.411411 10 1 0 2.004082 1.974460 0.554690 11 1 0 0.330898 1.263669 0.668598 12 6 0 -1.650764 -0.002348 0.108880 13 6 0 -1.340708 1.148828 -0.409437 14 1 0 -2.662104 -0.220775 0.411411 15 1 0 -2.004082 1.974460 -0.554690 16 1 0 -0.330898 1.263669 -0.668598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298941 3.1741096 2.2083143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7646403274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.651431287 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 0.003905621 -0.002598160 0.002235302 2 6 -0.002257694 -0.003305768 -0.003312927 3 1 -0.001435989 -0.000049841 -0.002866354 4 1 -0.001567515 0.002831510 0.000248438 5 1 -0.000097524 0.003133773 0.000840367 6 1 0.001522497 -0.000260090 0.002809791 7 6 -0.020705869 0.018071140 -0.008633679 8 6 -0.008205538 -0.013023116 0.016581713 9 1 0.001031918 -0.000995388 -0.001739752 10 1 -0.006116938 0.000160824 0.001863150 11 1 -0.002395203 -0.020013320 0.023597373 12 6 0.009515724 0.022019450 0.015951182 13 6 0.012077121 -0.000846710 -0.019113367 14 1 -0.000227646 -0.001886058 0.001213851 15 1 0.005007567 0.003813653 -0.001137711 16 1 0.009949469 -0.007051898 -0.028537377 ------------------------------------------------------------------- Cartesian Forces: Max 0.028537377 RMS 0.009997190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023746306 RMS 0.005512041 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 0.49753 Eigenvalues --- 0.51011 0.64867 RFO step: Lambda=-1.72318851D-02 EMin= 5.19237696D-03 Quartic linear search produced a step of 0.01713. Iteration 1 RMS(Cart)= 0.04489045 RMS(Int)= 0.00461239 Iteration 2 RMS(Cart)= 0.00445511 RMS(Int)= 0.00054414 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678 R2 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R3 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R4 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R5 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R6 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R7 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R8 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R9 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R10 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R11 1.98202 0.01313 -0.00488 0.04075 0.03607 2.01809 R12 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R13 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R14 2.81947 0.01521 0.00335 0.17468 0.17831 2.99778 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 -0.00488 0.04076 0.03607 2.01809 A1 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A2 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A3 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A4 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A5 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A6 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A7 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A8 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A9 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A10 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A11 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A12 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A13 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A14 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A15 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A16 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A17 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117 A18 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A19 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A20 2.15272 0.00173 0.00074 0.02988 0.03135 2.18407 A21 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 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 0.00040 0.00390 0.00434 2.11624 A25 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 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 0.02074 0.02130 2.03117 A29 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A30 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 D1 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D2 -3.10654 -0.00011 0.00023 0.01463 0.01443 -3.09212 D3 -0.95382 0.00138 0.00029 0.03336 0.03341 -0.92042 D4 -0.84918 0.00142 0.00071 0.04715 0.04787 -0.80132 D5 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D6 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D7 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D8 -0.95382 0.00138 0.00029 0.03336 0.03341 -0.92042 D9 1.19890 0.00288 0.00036 0.05209 0.05238 1.25128 D10 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D11 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D12 1.74104 0.00251 0.00078 0.04380 0.04428 1.78533 D13 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 D14 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D15 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D16 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D17 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D18 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D19 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D20 1.74104 0.00251 0.00078 0.04380 0.04428 1.78533 D21 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 D22 -3.05386 -0.00225 -0.00053 -0.03415 -0.03489 -3.08876 D23 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00091 D24 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D25 0.03874 -0.00136 -0.00034 -0.01357 -0.01416 0.02458 D26 3.13930 0.00001 -0.00032 -0.02348 -0.02506 3.11424 D27 2.39494 -0.00132 0.00013 0.00477 0.00597 2.40091 D28 -1.02363 0.00260 0.00140 0.11306 0.11427 -0.90936 D29 2.08022 0.00377 0.00140 0.10378 0.10403 2.18425 D30 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D31 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D32 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D33 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D34 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D35 -3.05386 -0.00225 -0.00053 -0.03415 -0.03489 -3.08876 D36 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00091 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 0.023746 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.184073 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.096984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824133 0.716208 -0.309072 2 6 0 0.498656 0.940370 0.485665 3 1 0 -0.655337 0.928670 -1.361315 4 1 0 -1.517880 1.469329 0.047721 5 1 0 0.684065 2.008455 0.461284 6 1 0 0.343279 0.679832 1.529132 7 6 0 -1.496844 -0.645426 -0.193077 8 6 0 -0.887389 -1.758451 0.151120 9 1 0 -2.543890 -0.636967 -0.447006 10 1 0 -1.340618 -2.727038 0.191151 11 1 0 0.156720 -1.682007 0.361979 12 6 0 1.750444 0.227365 -0.008999 13 6 0 1.754036 -0.855952 -0.754079 14 1 0 2.669705 0.676716 0.328491 15 1 0 2.626629 -1.389807 -1.068339 16 1 0 0.798597 -1.250069 -1.022921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559367 0.000000 3 H 1.086668 2.177882 0.000000 4 H 1.084332 2.130261 1.738296 0.000000 5 H 2.130261 1.084332 2.506351 2.304398 0.000000 6 H 2.177882 1.086668 3.068198 2.506351 1.738296 7 C 1.523169 2.637700 2.133235 2.128524 3.496804 8 C 2.517879 3.052323 3.092236 3.290406 4.093318 9 H 2.192640 3.551753 2.617978 2.394563 4.271175 10 H 3.517516 4.113338 4.030379 4.202557 5.157248 11 H 2.676531 2.647466 3.231843 3.582451 3.729271 12 C 2.637700 1.523169 2.847519 3.496804 2.128524 13 C 3.052323 2.517879 3.059197 4.093318 3.290406 14 H 3.551753 2.192640 3.738292 4.271175 2.394563 15 H 4.113338 3.517516 4.028954 5.157248 4.202557 16 H 2.647466 2.676531 2.641086 3.729271 3.582451 6 7 8 9 10 6 H 0.000000 7 C 2.847519 0.000000 8 C 3.059197 1.314812 0.000000 9 H 3.738291 1.077430 2.087936 0.000000 10 H 4.028953 2.122532 1.070130 2.494695 0.000000 11 H 2.641086 2.029005 1.067928 3.006636 1.833928 12 C 2.133235 3.367570 3.305642 4.402297 4.280563 13 C 3.092236 3.305642 2.934454 4.314443 3.737821 14 H 2.617978 4.402297 4.314443 5.432193 5.261852 15 H 4.030379 4.280563 3.737821 5.261852 4.371904 16 H 3.231843 2.514614 2.116453 3.446707 2.869084 11 12 13 14 15 11 H 0.000000 12 C 2.514613 0.000000 13 C 2.116453 1.314812 0.000000 14 H 3.446707 1.077430 2.087936 0.000000 15 H 2.869084 2.122532 1.070130 2.494695 0.000000 16 H 1.586355 2.029005 1.067928 3.006636 1.833928 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 6 0 0.657397 -1.106383 -0.419209 3 1 0 -0.412464 -1.081044 1.477610 4 1 0 -1.127598 -2.066291 0.236826 5 1 0 1.127598 -2.066292 -0.236826 6 1 0 0.412464 -1.081044 -1.477610 7 6 0 -1.678493 -0.012897 0.133391 8 6 0 -1.403936 1.144735 -0.426285 9 1 0 -2.677293 -0.254196 0.457473 10 1 0 -2.104957 1.936631 -0.589527 11 1 0 -0.383795 1.312172 -0.694141 12 6 0 1.678493 -0.012897 -0.133391 13 6 0 1.403936 1.144735 0.426284 14 1 0 2.677293 -0.254196 -0.457473 15 1 0 2.104957 1.936632 0.589527 16 1 0 0.383795 1.312172 0.694141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278234 3.0174010 2.1520324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4023423899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.664560470 A.U. after 13 cycles Convg = 0.2414D-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 0.003012094 -0.002122521 0.004004015 2 6 -0.001890586 -0.001895460 -0.004737396 3 1 0.002048986 0.000340654 -0.000127185 4 1 -0.002761856 -0.000384581 -0.000533680 5 1 0.002616718 0.000904554 0.000628584 6 1 -0.001921142 -0.000798663 0.000043594 7 6 -0.005484546 0.003985238 -0.000366297 8 6 -0.001021138 0.003661126 0.007641857 9 1 0.000775963 -0.002144884 -0.000608473 10 1 -0.005043901 0.000858861 0.000917646 11 1 -0.011788852 -0.014813320 0.016266048 12 6 0.002747008 0.005822362 0.002156405 13 6 -0.001661908 0.005951680 -0.005887331 14 1 0.000466160 -0.002305228 -0.000203764 15 1 0.003821024 0.003522293 -0.000117982 16 1 0.016085977 -0.000582111 -0.019076041 ------------------------------------------------------------------- Cartesian Forces: Max 0.019076041 RMS 0.005832846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013077218 RMS 0.002567464 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=-1.20955297D-02 EMin= 5.17251504D-03 Quartic linear search produced a step of 1.45869. Iteration 1 RMS(Cart)= 0.06698109 RMS(Int)= 0.04750894 Iteration 2 RMS(Cart)= 0.03031123 RMS(Int)= 0.00946428 Iteration 3 RMS(Cart)= 0.00778547 RMS(Int)= 0.00386661 Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386652 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94678 -0.00122 0.01919 -0.03267 -0.01397 2.93281 R2 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R3 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R4 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R5 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R6 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R7 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R8 2.48463 0.00146 0.04083 -0.04102 -0.00081 2.48382 R9 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R10 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R11 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R12 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R13 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R14 2.99778 0.01308 0.26009 0.14826 0.40977 3.40755 R15 2.48463 0.00146 0.04083 -0.04102 -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 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A2 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A3 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A4 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A5 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A6 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A7 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A8 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A9 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A10 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A11 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A12 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A13 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A14 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A15 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A16 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A17 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A18 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A19 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A20 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A21 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 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 2.11624 -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 0.04574 0.03299 0.08493 2.26900 A27 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A28 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A29 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A30 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 D1 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D2 -3.09212 0.00007 0.02105 0.03889 0.05867 -3.03344 D3 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D4 -0.80132 -0.00041 0.06982 0.01314 0.08249 -0.71883 D5 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D6 -2.91661 0.00062 0.07311 0.02038 0.09258 -2.82403 D7 -2.91661 0.00062 0.07311 0.02038 0.09258 -2.82403 D8 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D9 1.25128 0.00165 0.07641 0.02762 0.10266 1.35394 D10 -0.39506 0.00083 0.01073 -0.00259 0.00600 -0.38905 D11 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D12 1.78533 -0.00036 0.06459 -0.03794 0.02518 1.81050 D13 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 D14 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D15 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D16 -0.39506 0.00083 0.01073 -0.00259 0.00600 -0.38905 D17 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D18 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D19 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D20 1.78533 -0.00036 0.06459 -0.03794 0.02518 1.81050 D21 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 D22 -3.08876 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D23 0.00091 -0.00004 -0.06680 -0.01230 -0.08788 -0.08697 D24 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D25 0.02458 -0.00102 -0.02066 -0.02098 -0.04386 -0.01928 D26 3.11424 -0.00002 -0.03656 -0.01060 -0.05661 3.05762 D27 2.40091 -0.00114 0.00871 -0.00020 0.01621 2.41712 D28 -0.90936 0.00187 0.16668 0.07329 0.23686 -0.67249 D29 2.18425 0.00266 0.15175 0.08177 0.22343 2.40768 D30 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D31 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D32 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D33 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D34 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D35 -3.08876 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D36 0.00091 -0.00004 -0.06680 -0.01230 -0.08788 -0.08697 D37 2.40091 -0.00114 0.00871 -0.00020 0.01620 2.41712 D38 0.02458 -0.00102 -0.02066 -0.02098 -0.04386 -0.01928 D39 3.11424 -0.00002 -0.03656 -0.01060 -0.05661 3.05762 D40 -0.90936 0.00187 0.16669 0.07329 0.23687 -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 0.002567 0.000300 NO Maximum Displacement 0.383212 0.001800 NO RMS Displacement 0.095671 0.001200 NO Predicted change in Energy=-9.689354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805397 0.686175 -0.324321 2 6 0 0.499033 0.901927 0.488415 3 1 0 -0.614431 0.873529 -1.378507 4 1 0 -1.486326 1.470664 -0.001302 5 1 0 0.660760 1.977566 0.504913 6 1 0 0.337386 0.609533 1.523430 7 6 0 -1.529445 -0.639510 -0.182950 8 6 0 -0.983497 -1.765568 0.218960 9 1 0 -2.573177 -0.605516 -0.441500 10 1 0 -1.543405 -2.674297 0.321701 11 1 0 0.068430 -1.812270 0.400476 12 6 0 1.774573 0.251800 -0.013586 13 6 0 1.834022 -0.791077 -0.811376 14 1 0 2.678581 0.718391 0.336332 15 1 0 2.762516 -1.202863 -1.155142 16 1 0 0.936417 -1.297256 -1.093806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551975 0.000000 3 H 1.087602 2.173939 0.000000 4 H 1.087854 2.122483 1.735933 0.000000 5 H 2.122483 1.087854 2.528296 2.263444 0.000000 6 H 2.173939 1.087602 3.065435 2.528296 1.735933 7 C 1.517126 2.634669 2.134454 2.118416 3.481270 8 C 2.517522 3.063663 3.106919 3.282460 4.098341 9 H 2.192543 3.546210 2.627212 2.384438 4.245746 10 H 3.500682 4.121738 4.042373 4.157919 5.150897 11 H 2.744291 2.749549 3.293114 3.654633 3.837268 12 C 2.634669 1.517126 2.820798 3.481270 2.118416 13 C 3.063663 2.517522 3.014544 4.098341 3.282460 14 H 3.546210 2.192543 3.716002 4.245746 2.384438 15 H 4.121739 3.500682 3.970525 5.150897 4.157919 16 H 2.749549 2.744291 2.683001 3.837268 3.654634 6 7 8 9 10 6 H 0.000000 7 C 2.820797 0.000000 8 C 3.014544 1.314381 0.000000 9 H 3.716002 1.075816 2.075815 0.000000 10 H 3.970525 2.096480 1.072307 2.433672 0.000000 11 H 2.683001 2.066145 1.068493 3.023783 1.829565 12 C 2.134454 3.426317 3.425026 4.452082 4.436603 13 C 3.106919 3.425026 3.154305 4.426584 4.029566 14 H 2.627212 4.452082 4.426584 5.471628 5.416246 15 H 4.042373 4.436603 4.029566 5.416246 4.784050 16 H 3.293115 2.709753 2.372497 3.636105 3.170083 11 12 13 14 15 11 H 0.000000 12 C 2.709753 0.000000 13 C 2.372497 1.314381 0.000000 14 H 3.636104 1.075816 2.075815 0.000000 15 H 3.170083 2.096480 1.072307 2.433672 0.000000 16 H 1.803198 2.066145 1.068494 3.023783 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 0.447732 2 6 0 0.633792 -1.068042 -0.447732 3 1 0 -0.342152 -1.012678 1.494040 4 1 0 -1.086550 -2.048465 0.316550 5 1 0 1.086550 -2.048465 -0.316550 6 1 0 0.342152 -1.012678 -1.494040 7 6 0 -1.703791 -0.026645 0.178908 8 6 0 -1.514133 1.116542 -0.441374 9 1 0 -2.681684 -0.290489 0.541527 10 1 0 -2.308903 1.812550 -0.625100 11 1 0 -0.527781 1.407951 -0.730977 12 6 0 1.703791 -0.026645 -0.178908 13 6 0 1.514133 1.116542 0.441374 14 1 0 2.681683 -0.290490 -0.541528 15 1 0 2.308904 1.812550 0.625099 16 1 0 0.527781 1.407951 0.730977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2626167 2.8051297 2.0936790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6547013711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.677737189 A.U. after 11 cycles Convg = 0.6574D-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 -0.000533195 0.002380627 -0.001292371 2 6 -0.000619022 0.001747357 0.002045834 3 1 0.002203269 0.000088197 0.000379326 4 1 -0.001519785 -0.001975461 -0.000973749 5 1 0.002388376 -0.001136396 0.000405759 6 1 -0.001973407 -0.000911695 -0.000529637 7 6 0.001636875 0.003443045 0.002734181 8 6 -0.001623245 -0.002402396 -0.000584830 9 1 -0.000583343 -0.000601925 0.001027262 10 1 -0.001135496 -0.000119994 -0.000569990 11 1 -0.004693093 -0.004768526 0.011401801 12 6 -0.003387724 0.002829702 -0.001589257 13 6 0.002656057 -0.001298206 -0.000090611 14 1 0.000709739 0.000149100 -0.001109922 15 1 0.001088821 0.000287226 0.000600512 16 1 0.005385172 0.002289346 -0.011854307 ------------------------------------------------------------------- Cartesian Forces: Max 0.011854307 RMS 0.003086923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007754062 RMS 0.001458364 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 --- 0.32069 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=-2.89473848D-03 EMin= 5.13913641D-03 Quartic linear search produced a step of 0.71559. Iteration 1 RMS(Cart)= 0.06731883 RMS(Int)= 0.03357791 Iteration 2 RMS(Cart)= 0.02552751 RMS(Int)= 0.00416725 Iteration 3 RMS(Cart)= 0.00026083 RMS(Int)= 0.00416212 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93281 -0.00056 -0.01000 -0.00399 -0.01562 2.91718 R2 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R3 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R4 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R5 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R6 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R7 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R8 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028 R9 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R10 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R11 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 R12 4.48337 0.00322 0.34624 0.05001 0.39703 4.88040 R13 4.48337 0.00322 0.34624 0.05001 0.39703 4.88040 R14 3.40755 0.00775 0.29323 0.07172 0.36588 3.77343 R15 2.48382 0.00182 -0.00058 0.00761 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 0.00077 0.00971 0.01364 2.03280 A1 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A2 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A3 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A4 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A5 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A6 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A7 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A8 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A9 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A10 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A11 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A12 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A13 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A14 1.99655 -0.00014 0.00688 -0.01201 -0.00516 1.99140 A15 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278 A16 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881 A17 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A18 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A19 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A20 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A21 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 A22 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A23 1.99655 -0.00014 0.00688 -0.01201 -0.00516 1.99140 A24 2.09848 -0.00187 -0.01271 -0.01303 -0.02570 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 -0.03057 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 -0.01639 -0.05945 2.18912 D1 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D2 -3.03344 0.00015 0.04198 0.07446 0.11559 -2.91786 D3 -0.83975 0.00031 0.05773 0.06378 0.11977 -0.71998 D4 -0.71883 -0.00139 0.05903 0.03853 0.09665 -0.62217 D5 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D6 -2.82403 -0.00046 0.06625 0.04582 0.11030 -2.71373 D7 -2.82403 -0.00046 0.06625 0.04582 0.11030 -2.71373 D8 -0.83975 0.00031 0.05773 0.06378 0.11977 -0.71998 D9 1.35394 0.00046 0.07347 0.05310 0.12395 1.47789 D10 -0.38905 -0.00058 0.00430 -0.06237 -0.06078 -0.44983 D11 2.74969 -0.00031 -0.01665 -0.05263 -0.07136 2.67833 D12 1.81050 -0.00167 0.01802 -0.08239 -0.06644 1.74406 D13 -1.33394 -0.00140 -0.00293 -0.07266 -0.07702 -1.41096 D14 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D15 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D16 -0.38905 -0.00058 0.00430 -0.06237 -0.06078 -0.44983 D17 2.74969 -0.00031 -0.01665 -0.05264 -0.07136 2.67833 D18 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D19 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D20 1.81050 -0.00167 0.01802 -0.08239 -0.06644 1.74406 D21 -1.33394 -0.00140 -0.00293 -0.07266 -0.07702 -1.41096 D22 3.11931 0.00002 -0.05376 0.03096 -0.02379 3.09552 D23 -0.08697 0.00110 -0.06289 0.06293 -0.00925 -0.09622 D24 -0.72748 -0.00121 -0.01078 0.03753 0.03575 -0.69173 D25 -0.01928 -0.00027 -0.03138 0.02070 -0.01280 -0.03208 D26 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D27 2.41712 -0.00149 0.01160 0.02727 0.04673 2.46385 D28 -0.67249 -0.00099 0.16950 -0.03015 0.13552 -0.53697 D29 2.40768 0.00003 0.15989 0.00045 0.14864 2.55633 D30 1.60324 -0.00002 -0.12534 -0.02465 -0.14986 1.45338 D31 -2.33220 -0.00169 -0.14825 -0.01359 -0.15740 -2.48960 D32 1.60324 -0.00002 -0.12534 -0.02465 -0.14986 1.45338 D33 -2.33220 -0.00169 -0.14825 -0.01359 -0.15740 -2.48960 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 0.06294 -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 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D40 -0.67249 -0.00099 0.16950 -0.03015 0.13552 -0.53697 D41 2.40768 0.00003 0.15989 0.00045 0.14864 2.55633 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.299490 0.001800 NO RMS Displacement 0.083504 0.001200 NO Predicted change in Energy=-2.141614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785077 0.670300 -0.344243 2 6 0 0.491364 0.872477 0.500064 3 1 0 -0.547581 0.807992 -1.397150 4 1 0 -1.463110 1.479029 -0.081097 5 1 0 0.643914 1.946381 0.580542 6 1 0 0.314543 0.517407 1.513296 7 6 0 -1.544208 -0.624058 -0.153603 8 6 0 -1.059138 -1.777276 0.260388 9 1 0 -2.593934 -0.554965 -0.379012 10 1 0 -1.701888 -2.626516 0.399961 11 1 0 -0.007859 -1.929462 0.430122 12 6 0 1.776813 0.281216 -0.034744 13 6 0 1.901140 -0.748832 -0.847231 14 1 0 2.665303 0.789779 0.296101 15 1 0 2.867596 -1.059321 -1.198481 16 1 0 1.058163 -1.342924 -1.153177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543707 0.000000 3 H 1.088107 2.164021 0.000000 4 H 1.087667 2.127352 1.737953 0.000000 5 H 2.127352 1.087667 2.574268 2.257374 0.000000 6 H 2.164021 1.088107 3.049326 2.574268 1.737953 7 C 1.512609 2.609684 2.142532 2.105899 3.454563 8 C 2.536003 3.079398 3.113316 3.298988 4.107129 9 H 2.185051 3.511329 2.661169 2.346199 4.202516 10 H 3.501910 4.130778 4.044488 4.140523 5.142644 11 H 2.821784 2.846924 3.335248 3.741245 3.933140 12 C 2.609684 1.512609 2.745259 3.454563 2.105899 13 C 3.079398 2.536003 2.953362 4.107129 3.298988 14 H 3.511329 2.185051 3.631811 4.202516 2.346199 15 H 4.130778 3.501910 3.897404 5.142644 4.140523 16 H 2.846924 2.821784 2.695250 3.933140 3.741245 6 7 8 9 10 6 H 0.000000 7 C 2.745259 0.000000 8 C 2.953362 1.317798 0.000000 9 H 3.631811 1.075876 2.063607 0.000000 10 H 3.897405 2.083538 1.074159 2.386183 0.000000 11 H 2.695251 2.098852 1.075713 3.038376 1.832084 12 C 2.142532 3.444245 3.516690 4.463312 4.554694 13 C 3.113316 3.516690 3.323818 4.523550 4.250059 14 H 2.661169 4.463312 4.523550 5.470255 5.545648 15 H 4.044488 4.554694 4.250059 5.545649 5.088350 16 H 3.335248 2.878932 2.582594 3.815498 3.417269 11 12 13 14 15 11 H 0.000000 12 C 2.878932 0.000000 13 C 2.582594 1.317798 0.000000 14 H 3.815498 1.075876 2.063607 0.000000 15 H 3.417269 2.083538 1.074159 2.386183 0.000000 16 H 1.996814 2.098852 1.075713 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 6 0 0.604326 -1.040705 -0.480154 3 1 0 -0.252874 -0.926132 1.503547 4 1 0 -1.046142 -2.032991 0.423699 5 1 0 1.046142 -2.032991 -0.423699 6 1 0 0.252874 -0.926132 -1.503547 7 6 0 -1.710210 -0.046847 0.202211 8 6 0 -1.604972 1.103893 -0.431282 9 1 0 -2.676014 -0.351314 0.565571 10 1 0 -2.470050 1.715155 -0.609653 11 1 0 -0.656563 1.497236 -0.752157 12 6 0 1.710210 -0.046847 -0.202211 13 6 0 1.604973 1.103893 0.431282 14 1 0 2.676014 -0.351314 -0.565572 15 1 0 2.470050 1.715155 0.609653 16 1 0 0.656563 1.497236 0.752157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3492454 2.6718394 2.0479758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4033325008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.681670318 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 -0.001563751 0.002777900 -0.002466038 2 6 0.000175062 0.002197274 0.003374130 3 1 0.000577773 -0.000697201 0.000793289 4 1 -0.000461687 -0.001314991 -0.000803008 5 1 0.001131187 -0.001083607 0.000365213 6 1 -0.000219245 -0.000587288 -0.001027741 7 6 0.001377441 -0.002208379 0.002215440 8 6 0.000727141 -0.000666952 -0.002165059 9 1 -0.000840589 -0.000134603 0.000889742 10 1 0.001059417 -0.000500574 -0.001047994 11 1 -0.005890642 0.000568270 0.006839324 12 6 -0.000277982 -0.001730489 -0.002934403 13 6 -0.000091675 -0.001610010 0.001749507 14 1 0.000708755 0.000606915 -0.000803542 15 1 -0.000563296 -0.001276859 0.000723574 16 1 0.004152091 0.005660597 -0.005702433 ------------------------------------------------------------------- Cartesian Forces: Max 0.006839324 RMS 0.002267621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004126220 RMS 0.000980053 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 2.7355D+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 --- 0.32118 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572 Eigenvalues --- 0.51240 0.68548 RFO step: Lambda=-1.07219558D-03 EMin= 4.50182831D-03 Quartic linear search produced a step of 0.25802. Iteration 1 RMS(Cart)= 0.02985674 RMS(Int)= 0.00061171 Iteration 2 RMS(Cart)= 0.00041654 RMS(Int)= 0.00051078 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92525 R2 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R3 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R4 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R5 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R6 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R7 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R8 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R9 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R10 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R11 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R12 4.88040 0.00110 0.10244 0.03530 0.13784 5.01823 R13 4.88040 0.00110 0.10244 0.03530 0.13784 5.01823 R14 3.77343 0.00413 0.09441 0.05786 0.15254 3.92597 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 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A2 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A3 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A4 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A5 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A6 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A7 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A8 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A9 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A10 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A11 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A12 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A13 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A14 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A15 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A16 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A17 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A18 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A19 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A20 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A21 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 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 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D2 -2.91786 0.00070 0.02982 0.04694 0.07668 -2.84118 D3 -0.71998 0.00015 0.03090 0.03240 0.06295 -0.65703 D4 -0.62217 -0.00067 0.02494 0.03290 0.05764 -0.56453 D5 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D6 -2.71373 -0.00053 0.02846 0.02538 0.05344 -2.66030 D7 -2.71373 -0.00053 0.02846 0.02538 0.05344 -2.66030 D8 -0.71998 0.00015 0.03090 0.03240 0.06295 -0.65703 D9 1.47789 -0.00039 0.03198 0.01785 0.04923 1.52712 D10 -0.44983 -0.00001 -0.01568 -0.02130 -0.03739 -0.48721 D11 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D12 1.74406 -0.00075 -0.01714 -0.03317 -0.05073 1.69333 D13 -1.41096 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 D14 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D15 0.59073 -0.00053 -0.01852 -0.02366 -0.04233 0.54841 D16 -0.44983 -0.00001 -0.01568 -0.02130 -0.03739 -0.48721 D17 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D18 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D19 0.59073 -0.00053 -0.01852 -0.02366 -0.04233 0.54841 D20 1.74406 -0.00075 -0.01714 -0.03318 -0.05074 1.69333 D21 -1.41096 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 D22 3.09552 0.00081 -0.00614 0.02898 0.02291 3.11844 D23 -0.09622 0.00094 -0.00239 0.04354 0.04011 -0.05611 D24 -0.69173 0.00001 0.00922 0.02111 0.03146 -0.66027 D25 -0.03208 0.00055 -0.00330 0.01767 0.01421 -0.01787 D26 3.05936 0.00067 0.00045 0.03223 0.03141 3.09077 D27 2.46385 -0.00025 0.01206 0.00979 0.02275 2.48660 D28 -0.53697 -0.00130 0.03497 -0.04166 -0.00695 -0.54392 D29 2.55633 -0.00117 0.03835 -0.02756 0.00955 2.56588 D30 1.45338 0.00148 -0.03867 0.01914 -0.01935 1.43403 D31 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D32 1.45338 0.00148 -0.03867 0.01914 -0.01935 1.43403 D33 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D34 -0.69173 0.00001 0.00922 0.02111 0.03146 -0.66027 D35 3.09552 0.00081 -0.00614 0.02898 0.02291 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 2.48660 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 0.00955 2.56588 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.085449 0.001800 NO RMS Displacement 0.029909 0.001200 NO Predicted change in Energy=-6.591137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782326 0.665381 -0.351092 2 6 0 0.492098 0.864911 0.504635 3 1 0 -0.526992 0.766715 -1.402812 4 1 0 -1.459290 1.484069 -0.123803 5 1 0 0.642013 1.934463 0.621993 6 1 0 0.318097 0.472190 1.503171 7 6 0 -1.556155 -0.619211 -0.136285 8 6 0 -1.087291 -1.780946 0.268792 9 1 0 -2.609872 -0.538233 -0.343426 10 1 0 -1.744670 -2.619157 0.403981 11 1 0 -0.042919 -1.948840 0.450024 12 6 0 1.783062 0.296784 -0.048335 13 6 0 1.926418 -0.734863 -0.853755 14 1 0 2.667337 0.822859 0.269607 15 1 0 2.900314 -1.030622 -1.195920 16 1 0 1.096217 -1.334271 -1.175037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547978 0.000000 3 H 1.087005 2.164842 0.000000 4 H 1.086366 2.141543 1.737711 0.000000 5 H 2.141543 1.086366 2.613436 2.274762 0.000000 6 H 2.164842 1.087005 3.040667 2.613436 1.737711 7 C 1.514969 2.609356 2.141042 2.105546 3.453721 8 C 2.542002 3.090412 3.098188 3.309506 4.113333 9 H 2.188303 3.508595 2.676486 2.337044 4.197740 10 H 3.504916 4.141497 4.026335 4.146861 5.145799 11 H 2.832430 2.864684 3.322885 3.757691 3.946992 12 C 2.609356 1.514969 2.718785 3.453721 2.105546 13 C 3.090412 2.542002 2.928382 4.113333 3.309506 14 H 3.508595 2.188303 3.606089 4.197740 2.337044 15 H 4.141497 3.504916 3.875519 5.145799 4.146861 16 H 2.864684 2.832430 2.664739 3.946992 3.757691 6 7 8 9 10 6 H 0.000000 7 C 2.718785 0.000000 8 C 2.928382 1.316643 0.000000 9 H 3.606089 1.076933 2.058495 0.000000 10 H 3.875519 2.080195 1.073789 2.374329 0.000000 11 H 2.664739 2.097988 1.073194 3.034571 1.829591 12 C 2.141042 3.463691 3.557591 4.481317 4.599152 13 C 3.098188 3.557591 3.381840 4.569138 4.313856 14 H 2.676486 4.481317 4.569138 5.484279 5.597440 15 H 4.026335 4.599152 4.313856 5.597440 5.163236 16 H 3.322885 2.936902 2.655535 3.880766 3.494978 11 12 13 14 15 11 H 0.000000 12 C 2.936902 0.000000 13 C 2.655535 1.316643 0.000000 14 H 3.880767 1.076933 2.058495 0.000000 15 H 3.494978 2.080195 1.073789 2.374329 0.000000 16 H 2.077534 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 -1.032036 -0.490632 2 6 0 -0.598615 -1.032036 0.490632 3 1 0 0.232333 -0.878454 -1.502476 4 1 0 1.033834 -2.027277 -0.474156 5 1 0 -1.033834 -2.027277 0.474156 6 1 0 -0.232333 -0.878454 1.502476 7 6 0 1.720119 -0.055518 -0.201196 8 6 0 1.637048 1.100554 0.423419 9 1 0 2.685060 -0.375480 -0.556578 10 1 0 2.513988 1.698239 0.587040 11 1 0 0.703304 1.504978 0.764461 12 6 0 -1.720119 -0.055518 0.201196 13 6 0 -1.637048 1.100554 -0.423419 14 1 0 -2.685060 -0.375480 0.556579 15 1 0 -2.513988 1.698239 -0.587040 16 1 0 -0.703304 1.504978 -0.764460 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903167 2.6183676 2.0241787 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8661841439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682633922 A.U. after 12 cycles Convg = 0.8578D-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 -0.000509740 0.001012292 -0.000953620 2 6 0.000017161 0.000752454 0.001275727 3 1 0.000280507 -0.000351153 0.000236902 4 1 0.000311612 -0.000292289 0.000002799 5 1 -0.000121339 -0.000389405 -0.000127222 6 1 -0.000086488 -0.000343955 -0.000363774 7 6 -0.000518746 -0.000820400 0.000590143 8 6 0.000385033 -0.000357878 -0.001005693 9 1 0.000026309 0.000189151 -0.000001854 10 1 0.001037944 -0.000719407 -0.000349820 11 1 -0.002825477 0.000209912 0.004899058 12 6 0.000804054 -0.000201693 -0.000776705 13 6 -0.000059083 -0.000810058 0.000792545 14 1 -0.000117475 0.000137462 0.000061462 15 1 -0.000498918 -0.001211748 -0.000002660 16 1 0.001874647 0.003196713 -0.004277288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899058 RMS 0.001274671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002727608 RMS 0.000522529 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= 4.6006D+00 1.0861D+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 --- 0.31920 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=-1.18570547D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77653 -0.77653 Iteration 1 RMS(Cart)= 0.02715357 RMS(Int)= 0.00036346 Iteration 2 RMS(Cart)= 0.00038254 RMS(Int)= 0.00014256 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92525 0.00020 0.00627 -0.00091 0.00531 2.93056 R2 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R3 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R4 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R5 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R6 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R7 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R8 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R9 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R10 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R11 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R12 5.01823 0.00048 0.10703 0.01695 0.12385 5.14208 R13 5.01823 0.00048 0.10703 0.01695 0.12385 5.14208 R14 3.92597 0.00273 0.11845 0.03970 0.15840 4.08437 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 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A2 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A3 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A4 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A5 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A6 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A7 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A8 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A9 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A10 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A11 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A12 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A13 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A14 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A15 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A16 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A17 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A18 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A19 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A20 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A21 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 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 2.15953 D1 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D2 -2.84118 0.00029 0.05954 0.01830 0.07788 -2.76329 D3 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D4 -0.56453 -0.00003 0.04476 0.01787 0.06261 -0.50193 D5 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D6 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D7 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D8 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D9 1.52712 0.00015 0.03823 0.01512 0.05321 1.58033 D10 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D11 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63763 D12 1.69333 -0.00017 -0.03940 -0.00362 -0.04304 1.65029 D13 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 D14 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D15 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53028 D16 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D17 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63763 D18 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D19 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53028 D20 1.69333 -0.00017 -0.03940 -0.00362 -0.04304 1.65029 D21 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 D22 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D23 -0.05611 0.00042 0.03115 0.00945 0.04079 -0.01532 D24 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D25 -0.01787 0.00030 0.01103 -0.00348 0.00766 -0.01022 D26 3.09077 0.00039 0.02439 -0.00289 0.02164 3.11241 D27 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48786 D28 -0.54392 -0.00088 -0.00540 -0.01928 -0.02439 -0.56831 D29 2.56588 -0.00078 0.00741 -0.01856 -0.01083 2.55504 D30 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D31 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D32 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D33 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D34 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D35 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D36 -0.05611 0.00042 0.03115 0.00945 0.04079 -0.01532 D37 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48786 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 2.55504 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.093866 0.001800 NO RMS Displacement 0.027208 0.001200 NO Predicted change in Energy=-4.162840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777394 0.657551 -0.359098 2 6 0 0.492526 0.853541 0.509136 3 1 0 -0.502302 0.722213 -1.407910 4 1 0 -1.445073 1.490260 -0.164098 5 1 0 0.630374 1.919036 0.660602 6 1 0 0.319694 0.422518 1.491079 7 6 0 -1.569759 -0.614817 -0.121312 8 6 0 -1.110850 -1.779887 0.284752 9 1 0 -2.623032 -0.524356 -0.328473 10 1 0 -1.770736 -2.616497 0.415485 11 1 0 -0.071495 -1.948617 0.483652 12 6 0 1.791177 0.312052 -0.059720 13 6 0 1.944679 -0.716938 -0.866250 14 1 0 2.670309 0.845481 0.261315 15 1 0 2.920333 -1.011621 -1.203470 16 1 0 1.117591 -1.308690 -1.203955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550786 0.000000 3 H 1.086215 2.163792 0.000000 4 H 1.084999 2.147776 1.739477 0.000000 5 H 2.147776 1.084999 2.644633 2.274084 0.000000 6 H 2.163792 1.086215 3.028140 2.644633 1.739477 7 C 1.517664 2.608937 2.140665 2.109200 3.445632 8 C 2.542999 3.091295 3.081548 3.317685 4.105504 9 H 2.191854 3.508118 2.686375 2.339505 4.187253 10 H 3.508005 4.143946 4.010072 4.160219 5.137750 11 H 2.828539 2.858472 3.301050 3.759278 3.934803 12 C 2.608937 1.517664 2.691820 3.445632 2.109200 13 C 3.091295 2.542999 2.890029 4.105504 3.317685 14 H 3.508118 2.191854 3.587056 4.187253 2.339505 15 H 4.143946 3.508005 3.842188 5.137750 4.160219 16 H 2.858471 2.828539 2.605805 3.934803 3.759278 6 7 8 9 10 6 H 0.000000 7 C 2.691820 0.000000 8 C 2.890029 1.316387 0.000000 9 H 3.587056 1.077257 2.058907 0.000000 10 H 3.842188 2.082130 1.073525 2.378431 0.000000 11 H 2.605805 2.095184 1.071583 3.032887 1.827055 12 C 2.140665 3.486943 3.593972 4.500783 4.635671 13 C 3.081548 3.593972 3.433792 4.603290 4.365258 14 H 2.686375 4.500783 4.603290 5.499433 5.633112 15 H 4.010072 4.635671 4.365258 5.633112 5.215628 16 H 3.301050 2.979165 2.721071 3.920958 3.560250 11 12 13 14 15 11 H 0.000000 12 C 2.979166 0.000000 13 C 2.721071 1.316387 0.000000 14 H 3.920958 1.077257 2.058907 0.000000 15 H 3.560250 2.082130 1.073525 2.378431 0.000000 16 H 2.161353 2.095184 1.071583 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 6 0 -0.591310 -1.019689 0.501584 3 1 0 0.208589 -0.826589 -1.499633 4 1 0 1.010672 -2.020181 -0.520968 5 1 0 -1.010672 -2.020180 0.520968 6 1 0 -0.208589 -0.826589 1.499633 7 6 0 1.731594 -0.063654 -0.203164 8 6 0 1.664191 1.092776 0.422136 9 1 0 2.690469 -0.392489 -0.567731 10 1 0 2.543947 1.689050 0.573611 11 1 0 0.740017 1.493606 0.787551 12 6 0 -1.731594 -0.063654 0.203164 13 6 0 -1.664191 1.092777 -0.422136 14 1 0 -2.690469 -0.392489 0.567731 15 1 0 -2.543947 1.689050 -0.573611 16 1 0 -0.740017 1.493606 -0.787551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4448281 2.5698569 2.0087989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5000861455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683207894 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 0.000116768 -0.000563712 0.000627270 2 6 0.000125280 -0.000303463 -0.000785551 3 1 -0.000415594 0.000030386 -0.000169734 4 1 0.000112237 0.000278571 0.000068392 5 1 -0.000242716 0.000188887 0.000016930 6 1 0.000357617 0.000177325 0.000207646 7 6 -0.000688108 -0.000148209 -0.001439327 8 6 0.000012956 0.000525799 0.000006158 9 1 0.000348604 0.000116934 -0.000347415 10 1 0.000614141 -0.000450370 0.000161067 11 1 -0.000628244 -0.000346289 0.003338407 12 6 0.000798054 -0.000245683 0.001367438 13 6 -0.000275853 0.000416068 0.000165760 14 1 -0.000326610 -0.000195732 0.000333033 15 1 -0.000316544 -0.000615832 -0.000355677 16 1 0.000408010 0.001135320 -0.003194399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003338407 RMS 0.000826323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001839865 RMS 0.000414859 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= 4.6006D+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 --- 0.51127 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.63550051D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60706 -0.60168 -0.00538 Iteration 1 RMS(Cart)= 0.02212533 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 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821 R2 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R3 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R4 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R5 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R6 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R7 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R8 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R9 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R10 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R11 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R12 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024 R13 5.14208 -0.00001 0.07592 0.03241 0.10816 5.25024 R14 4.08437 0.00184 0.09698 0.05961 0.15675 4.24111 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 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A2 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A3 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A4 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A5 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A6 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A7 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A8 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A9 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A10 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A11 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A12 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A13 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A14 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A15 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A16 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A17 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A18 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A19 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A20 2.35319 -0.00033 0.00164 -0.00204 -0.00055 2.35264 A21 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 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 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 D1 1.50898 0.00013 0.04300 -0.00116 0.04192 1.55090 D2 -2.76329 0.00010 0.04769 -0.00281 0.04499 -2.71831 D3 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D4 -0.50193 0.00017 0.03832 0.00050 0.03885 -0.46308 D5 1.50898 0.00013 0.04300 -0.00116 0.04192 1.55090 D6 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D7 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D8 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D9 1.58033 0.00026 0.03257 -0.00164 0.03085 1.61119 D10 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D11 2.63763 0.00009 -0.00723 0.01277 0.00586 2.64349 D12 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64789 D13 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 D14 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D15 0.53028 0.00015 -0.01123 0.01114 0.00007 0.53036 D16 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D17 2.63763 0.00009 -0.00723 0.01277 0.00586 2.64349 D18 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D19 0.53028 0.00015 -0.01123 0.01114 0.00007 0.53036 D20 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64789 D21 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 D22 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D23 -0.01532 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D24 -0.63987 -0.00083 0.01256 -0.02054 -0.00772 -0.64759 D25 -0.01022 0.00014 0.00472 0.00186 0.00676 -0.00346 D26 3.11241 0.00024 0.01331 -0.00417 0.00935 3.12176 D27 2.48786 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D28 -0.56831 -0.00037 -0.01484 -0.00513 -0.01954 -0.58784 D29 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 D30 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D31 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D32 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D33 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D34 -0.63987 -0.00083 0.01256 -0.02054 -0.00772 -0.64759 D35 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D36 -0.01532 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D37 2.48786 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D38 -0.01021 0.00014 0.00472 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 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.079832 0.001800 NO RMS Displacement 0.022197 0.001200 NO Predicted change in Energy=-2.751551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773795 0.649014 -0.366022 2 6 0 0.494355 0.842630 0.512511 3 1 0 -0.489001 0.692274 -1.412764 4 1 0 -1.435781 1.489952 -0.191812 5 1 0 0.625081 1.905017 0.685701 6 1 0 0.323742 0.390295 1.484588 7 6 0 -1.580035 -0.614867 -0.119042 8 6 0 -1.128155 -1.775451 0.306346 9 1 0 -2.630142 -0.521615 -0.339742 10 1 0 -1.785465 -2.614006 0.436060 11 1 0 -0.092384 -1.938321 0.525897 12 6 0 1.799830 0.317920 -0.060928 13 6 0 1.955348 -0.697603 -0.883505 14 1 0 2.676078 0.847543 0.273460 15 1 0 2.929859 -0.995471 -1.220642 16 1 0 1.126504 -1.276084 -1.238369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554836 0.000000 3 H 1.085656 2.167091 0.000000 4 H 1.084320 2.154187 1.738795 0.000000 5 H 2.154187 1.084320 2.667486 2.278039 0.000000 6 H 2.167091 1.085656 3.024300 2.667486 1.738795 7 C 1.519348 2.612710 2.138385 2.111011 3.443830 8 C 2.540803 3.086971 3.074658 3.317476 4.094337 9 H 2.194786 3.514254 2.685031 2.344095 4.187667 10 H 3.509147 4.141469 4.003806 4.166410 5.127829 11 H 2.820309 2.842205 3.291769 3.751383 3.912996 12 C 2.612710 1.519348 2.684464 3.443830 2.111011 13 C 3.086971 2.540803 2.861244 4.094336 3.317476 14 H 3.514254 2.194786 3.589594 4.187667 2.344095 15 H 4.141469 3.509147 3.817591 5.127829 4.166410 16 H 2.842205 2.820309 2.552392 3.912996 3.751382 6 7 8 9 10 6 H 0.000000 7 C 2.684464 0.000000 8 C 2.861244 1.316095 0.000000 9 H 3.589595 1.077092 2.060461 0.000000 10 H 3.817591 2.084922 1.073340 2.386094 0.000000 11 H 2.552391 2.092984 1.071238 3.032589 1.825143 12 C 2.138385 3.506702 3.618036 4.517433 4.658061 13 C 3.074658 3.618036 3.476419 4.620970 4.405399 14 H 2.685031 4.517434 4.620971 5.514217 5.649260 15 H 4.003806 4.658061 4.405399 5.649260 5.253438 16 H 3.291768 3.002575 2.778308 3.935625 3.615704 11 12 13 14 15 11 H 0.000000 12 C 3.002576 0.000000 13 C 2.778309 1.316095 0.000000 14 H 3.935625 1.077092 2.060461 0.000000 15 H 3.615704 2.084922 1.073340 2.386094 0.000000 16 H 2.244299 2.092984 1.071238 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 6 0 -0.586749 -1.008276 0.510004 3 1 0 0.195440 -0.792664 -1.499467 4 1 0 0.996088 -2.011467 -0.552425 5 1 0 -0.996088 -2.011467 0.552425 6 1 0 -0.195440 -0.792664 1.499467 7 6 0 1.740457 -0.065558 -0.212249 8 6 0 1.684004 1.081409 0.430702 9 1 0 2.692047 -0.393859 -0.595423 10 1 0 2.562598 1.680387 0.576838 11 1 0 0.765784 1.472155 0.820241 12 6 0 -1.740457 -0.065558 0.212248 13 6 0 -1.684004 1.081409 -0.430702 14 1 0 -2.692047 -0.393859 0.595422 15 1 0 -2.562598 1.680387 -0.576838 16 1 0 -0.765784 1.472155 -0.820240 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4917828 2.5295324 2.0015557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2296193128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683636310 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 0.000755075 -0.001233441 0.001624143 2 6 -0.000178478 -0.000832307 -0.002001194 3 1 -0.000253719 0.000387634 -0.000400485 4 1 0.000182889 0.000694023 0.000369608 5 1 -0.000539788 0.000584634 -0.000136225 6 1 0.000060129 0.000305935 0.000527078 7 6 0.000054645 0.000374093 -0.001462471 8 6 0.000291662 0.000441166 0.000149093 9 1 0.000371809 0.000064153 -0.000628708 10 1 0.000150679 -0.000165589 0.000328686 11 1 0.000308336 -0.000509187 0.002577092 12 6 -0.000100827 -0.000208684 0.001492675 13 6 -0.000486045 0.000255329 -0.000021974 14 1 -0.000294252 -0.000342011 0.000577996 15 1 -0.000076505 -0.000100163 -0.000377197 16 1 -0.000245610 0.000284416 -0.002618118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618118 RMS 0.000817296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581057 RMS 0.000480147 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= 4.6006D+00 7.9069D-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 0.50567 Eigenvalues --- 0.51034 0.68860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.83958714D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683207894490 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310 RFO step: Lambda=-7.04520812D-04 EMin= 2.63399471D-03 Iteration 1 RMS(Cart)= 0.02320901 RMS(Int)= 0.00050540 Iteration 2 RMS(Cart)= 0.00058567 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 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581 R2 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R3 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R4 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R5 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R6 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R7 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R8 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R9 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R10 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R11 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R12 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R13 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R14 4.24111 0.00158 -0.11476 0.22079 0.10609 4.34720 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 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A2 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A3 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A4 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A5 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A6 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A7 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A8 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A9 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A10 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A11 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A12 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A13 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A14 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A15 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A16 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A17 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A18 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A19 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A20 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A21 2.14215 -0.00112 0.01153 -0.02902 -0.01795 2.12421 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 2.14215 -0.00113 0.01153 -0.02902 -0.01795 2.12421 D1 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D2 -2.71831 -0.00021 -0.04893 0.02739 -0.02152 -2.73982 D3 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D4 -0.46308 0.00027 -0.03902 0.02863 -0.01040 -0.47348 D5 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D6 -2.56754 0.00028 -0.03585 0.02560 -0.01043 -2.57797 D7 -2.56754 0.00028 -0.03585 0.02560 -0.01043 -2.57797 D8 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D9 1.61119 0.00028 -0.03269 0.02257 -0.01046 1.60073 D10 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47372 D11 2.64349 0.00000 0.00849 0.02838 0.03698 2.68047 D12 1.64789 0.00051 0.02353 0.02375 0.04711 1.69501 D13 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 D14 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D15 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D16 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47372 D17 2.64349 0.00000 0.00849 0.02838 0.03698 2.68047 D18 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D19 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D20 1.64789 0.00051 0.02353 0.02375 0.04711 1.69500 D21 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 D22 -3.12742 -0.00041 -0.01477 0.00583 -0.00867 -3.13609 D23 -0.00220 -0.00016 -0.02304 0.00527 -0.01788 -0.02009 D24 -0.64759 -0.00106 -0.01077 -0.03126 -0.04154 -0.68913 D25 -0.00346 -0.00008 -0.00701 0.00277 -0.00414 -0.00760 D26 3.12176 0.00017 -0.01528 0.00221 -0.01336 3.10840 D27 2.47637 -0.00073 -0.00301 -0.03432 -0.03702 2.43936 D28 -0.58784 -0.00028 0.01252 -0.03329 -0.02056 -0.60840 D29 2.53807 -0.00003 0.00453 -0.03374 -0.02927 2.50880 D30 1.48583 0.00077 -0.00806 0.07459 0.06646 1.55229 D31 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45725 D32 1.48583 0.00077 -0.00806 0.07459 0.06646 1.55229 D33 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45725 D34 -0.64759 -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 2.47637 -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 2.53807 -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 0.090404 0.001800 NO RMS Displacement 0.023479 0.001200 NO Predicted change in Energy=-1.900387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771295 0.644208 -0.367447 2 6 0 0.494751 0.837062 0.512042 3 1 0 -0.488146 0.698487 -1.414549 4 1 0 -1.431059 1.485895 -0.184786 5 1 0 0.622415 1.901709 0.677331 6 1 0 0.320049 0.394249 1.488228 7 6 0 -1.578297 -0.621422 -0.131156 8 6 0 -1.126481 -1.769437 0.329169 9 1 0 -2.620478 -0.537944 -0.387582 10 1 0 -1.773422 -2.616014 0.459571 11 1 0 -0.091938 -1.913781 0.570638 12 6 0 1.802739 0.307824 -0.051853 13 6 0 1.948795 -0.686136 -0.903137 14 1 0 2.680359 0.813913 0.312181 15 1 0 2.918357 -0.995403 -1.244508 16 1 0 1.109690 -1.241983 -1.272406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553565 0.000000 3 H 1.086067 2.167265 0.000000 4 H 1.084939 2.148325 1.738222 0.000000 5 H 2.148325 1.084939 2.656511 2.265592 0.000000 6 H 2.167265 1.086067 3.028506 2.656511 1.738222 7 C 1.519508 2.615035 2.139553 2.113136 3.444267 8 C 2.537146 3.075007 3.088474 3.309699 4.081319 9 H 2.194849 3.522018 2.670255 2.356219 4.195509 10 H 3.509596 4.131718 4.018729 4.166302 5.118328 11 H 2.807995 2.813320 3.304828 3.731181 3.883252 12 C 2.615034 1.519508 2.694014 3.444267 2.113136 13 C 3.075007 2.537146 2.849106 4.081319 3.309699 14 H 3.522018 2.194849 3.610310 4.195509 2.356219 15 H 4.131718 3.509596 3.808207 5.118328 4.166302 16 H 2.813320 2.807994 2.517679 3.883252 3.731181 6 7 8 9 10 6 H 0.000000 7 C 2.694014 0.000000 8 C 2.849106 1.316805 0.000000 9 H 3.610311 1.076505 2.064542 0.000000 10 H 3.808207 2.089361 1.073420 2.398656 0.000000 11 H 2.517678 2.090925 1.072111 3.033913 1.825611 12 C 2.139553 3.507306 3.611166 4.515848 4.647506 13 C 3.088474 3.611166 3.485605 4.600654 4.408662 14 H 2.670256 4.515848 4.600654 5.515075 5.623370 15 H 4.018728 4.647506 4.408662 5.623369 5.248148 16 H 3.304828 2.985435 2.800663 3.897786 3.633186 11 12 13 14 15 11 H 0.000000 12 C 2.985435 0.000000 13 C 2.800663 1.316805 0.000000 14 H 3.897787 1.076505 2.064542 0.000000 15 H 3.633186 2.089361 1.073420 2.398656 0.000000 16 H 2.300442 2.090925 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 -1.003902 -0.511658 2 6 0 -0.584463 -1.003902 0.511658 3 1 0 0.189364 -0.799116 -1.502366 4 1 0 0.992264 -2.008679 -0.546478 5 1 0 -0.992264 -2.008679 0.546478 6 1 0 -0.189364 -0.799116 1.502366 7 6 0 1.738927 -0.057876 -0.226786 8 6 0 1.684034 1.071101 0.448767 9 1 0 2.681158 -0.368620 -0.644520 10 1 0 2.555427 1.680316 0.596286 11 1 0 0.764861 1.440153 0.859067 12 6 0 -1.738927 -0.057875 0.226786 13 6 0 -1.684033 1.071102 -0.448767 14 1 0 -2.681158 -0.368620 0.644520 15 1 0 -2.555427 1.680316 -0.596286 16 1 0 -0.764861 1.440153 -0.859066 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987547 2.5235313 2.0127106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3068451346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.684221392 A.U. after 10 cycles Convg = 0.8746D-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 0.000327771 -0.000636623 0.000978008 2 6 -0.000051668 -0.000352560 -0.001158556 3 1 -0.000189632 0.000287463 -0.000194084 4 1 -0.000297811 0.000080391 0.000121457 5 1 0.000204530 0.000253811 -0.000060458 6 1 0.000036425 0.000261426 0.000294269 7 6 0.001573646 -0.000167898 -0.000543520 8 6 0.000839197 0.000936010 -0.000846221 9 1 -0.000036904 -0.000066273 -0.000255746 10 1 -0.000092007 0.000166382 -0.000023790 11 1 -0.000272076 -0.000479680 0.002940147 12 6 -0.001218813 -0.001103399 0.000311480 13 6 -0.001114143 0.000049065 0.001026015 14 1 0.000088474 -0.000118483 0.000222028 15 1 -0.000002297 0.000171486 0.000085456 16 1 0.000205309 0.000718880 -0.002896484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940147 RMS 0.000813641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988370 RMS 0.000487878 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= 4.6006D+00 7.5197D-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 0.27099 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=-1.42010448D-04. Matrix for removal 2 Erem= -231.682633921699 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=-1.45440775D-03 EMin= 1.66469459D-03 Iteration 1 RMS(Cart)= 0.05496004 RMS(Int)= 0.00294047 Iteration 2 RMS(Cart)= 0.00391091 RMS(Int)= 0.00123702 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123700 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921 R2 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R3 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R4 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R5 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R6 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R7 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R8 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R9 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R10 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R11 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 R12 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R13 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R14 4.34720 0.00199 -0.09569 0.32534 0.23064 4.57785 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 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A2 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A3 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A4 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A5 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A6 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A7 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A8 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A9 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A10 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A11 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A12 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A13 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A14 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A15 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A16 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A17 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A18 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A19 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A20 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A21 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 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 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D2 -2.73982 -0.00001 -0.02969 -0.04381 -0.07308 -2.81290 D3 -0.56955 -0.00002 -0.02509 -0.03826 -0.06422 -0.63377 D4 -0.47348 -0.00018 -0.02480 -0.03182 -0.05673 -0.53021 D5 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D6 -2.57797 -0.00011 -0.02264 -0.03226 -0.05605 -2.63402 D7 -2.57797 -0.00011 -0.02264 -0.03226 -0.05605 -2.63402 D8 -0.56955 -0.00002 -0.02509 -0.03826 -0.06422 -0.63377 D9 1.60073 -0.00004 -0.02049 -0.03271 -0.05537 1.54536 D10 -0.47372 0.00029 0.00398 0.10464 0.10893 -0.36479 D11 2.68047 0.00007 -0.00036 0.08899 0.09001 2.77049 D12 1.69501 0.00027 0.00818 0.11290 0.12026 1.81526 D13 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33265 D14 -2.58206 0.00022 0.00744 0.10606 0.11303 -2.46903 D15 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D16 -0.47372 0.00029 0.00398 0.10464 0.10893 -0.36479 D17 2.68047 0.00007 -0.00036 0.08899 0.09001 2.77049 D18 -2.58206 0.00022 0.00744 0.10606 0.11303 -2.46903 D19 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D20 1.69500 0.00027 0.00818 0.11290 0.12026 1.81526 D21 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33265 D22 -3.13609 -0.00025 -0.00860 -0.01563 -0.02263 3.12447 D23 -0.02009 0.00017 -0.01270 -0.02707 -0.03914 -0.05923 D24 -0.68913 -0.00093 -0.00043 -0.10425 -0.10175 -0.79088 D25 -0.00760 -0.00003 -0.00408 0.00057 -0.00291 -0.01051 D26 3.10840 0.00040 -0.00818 -0.01087 -0.01943 3.08897 D27 2.43936 -0.00070 0.00408 -0.08805 -0.08204 2.35732 D28 -0.60840 -0.00041 0.01191 -0.06818 -0.05387 -0.66227 D29 2.50880 0.00000 0.00793 -0.07894 -0.06951 2.43929 D30 1.55229 0.00069 -0.01650 0.17403 0.15649 1.70878 D31 -2.45725 -0.00033 -0.00539 0.07766 0.07416 -2.38310 D32 1.55229 0.00069 -0.01650 0.17403 0.15649 1.70878 D33 -2.45725 -0.00033 -0.00539 0.07766 0.07416 -2.38310 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 -0.03915 -0.05923 D37 2.43936 -0.00070 0.00408 -0.08804 -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 0.211904 0.001800 NO RMS Displacement 0.057356 0.001200 NO Predicted change in Energy=-8.910926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768319 0.639471 -0.367607 2 6 0 0.494586 0.831726 0.510364 3 1 0 -0.495845 0.730028 -1.416075 4 1 0 -1.437273 1.469760 -0.158692 5 1 0 0.633471 1.900497 0.648071 6 1 0 0.310964 0.422842 1.500730 7 6 0 -1.559788 -0.639513 -0.164440 8 6 0 -1.109247 -1.754501 0.374283 9 1 0 -2.580684 -0.587542 -0.499716 10 1 0 -1.733672 -2.618284 0.500250 11 1 0 -0.082363 -1.849966 0.673454 12 6 0 1.798965 0.273123 -0.028205 13 6 0 1.922338 -0.668028 -0.942220 14 1 0 2.681344 0.717415 0.397650 15 1 0 2.881592 -1.003824 -1.287138 16 1 0 1.059972 -1.161977 -1.348972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550072 0.000000 3 H 1.087073 2.168516 0.000000 4 H 1.086520 2.141682 1.736232 0.000000 5 H 2.141682 1.086520 2.627936 2.263709 0.000000 6 H 2.168516 1.087073 3.041883 2.627936 1.736232 7 C 1.517728 2.615407 2.138739 2.112836 3.452855 8 C 2.529375 3.046206 3.123224 3.284437 4.058453 9 H 2.192643 3.534384 2.631018 2.378272 4.223570 10 H 3.506858 4.107044 4.051631 4.151405 5.103392 11 H 2.784177 2.747898 3.345664 3.680874 3.818251 12 C 2.615407 1.517728 2.720496 3.452855 2.112836 13 C 3.046206 2.529375 2.833144 4.058453 3.284437 14 H 3.534384 2.192643 3.658454 4.223570 2.378272 15 H 4.107044 3.506858 3.798677 5.103392 4.151405 16 H 2.747898 2.784177 2.450460 3.818251 3.680874 6 7 8 9 10 6 H 0.000000 7 C 2.720496 0.000000 8 C 2.833144 1.317729 0.000000 9 H 3.658454 1.075798 2.071423 0.000000 10 H 3.798677 2.094657 1.073264 2.416873 0.000000 11 H 2.450459 2.085677 1.073829 3.035070 1.829517 12 C 2.138739 3.483200 3.568047 4.488251 4.595544 13 C 3.123224 3.568046 3.479097 4.525428 4.387554 14 H 2.631019 4.488251 4.525428 5.495190 5.534418 15 H 4.051631 4.595544 4.387554 5.534418 5.205948 16 H 3.345664 2.922196 2.833056 3.782273 3.653068 11 12 13 14 15 11 H 0.000000 12 C 2.922196 0.000000 13 C 2.833057 1.317729 0.000000 14 H 3.782274 1.075798 2.071423 0.000000 15 H 3.653068 2.094657 1.073264 2.416873 0.000000 16 H 2.422492 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 -0.581900 1.002009 -0.511931 2 6 0 0.581900 1.002009 0.511931 3 1 0 -0.184415 0.834228 -1.509720 4 1 0 -1.004441 2.002953 -0.521721 5 1 0 1.004441 2.002953 0.521721 6 1 0 0.184415 0.834228 1.509720 7 6 0 -1.722426 0.033467 -0.257719 8 6 0 -1.669110 -1.050268 0.490001 9 1 0 -2.644075 0.295034 -0.747093 10 1 0 -2.523799 -1.682534 0.637115 11 1 0 -0.750309 -1.360932 0.950870 12 6 0 1.722426 0.033467 0.257719 13 6 0 1.669110 -1.050268 -0.490000 14 1 0 2.644075 0.295034 0.747093 15 1 0 2.523798 -1.682534 -0.637115 16 1 0 0.750309 -1.360933 -0.950869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783627 2.5407038 2.0538501 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8118199178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685262650 A.U. after 12 cycles Convg = 0.8301D-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 -0.000498821 0.000900440 -0.000650916 2 6 0.000036207 0.000756942 0.000953430 3 1 0.000382528 0.000225550 0.000383082 4 1 -0.000433737 -0.000712627 0.000078207 5 1 0.000723749 -0.000326381 -0.000267851 6 1 -0.000477325 0.000114076 -0.000321094 7 6 0.002865758 -0.001072128 0.002081616 8 6 0.002046754 0.001884586 -0.002701124 9 1 -0.000589113 -0.000390793 0.000140170 10 1 -0.000146232 0.000239536 -0.000500847 11 1 -0.001869941 -0.001003060 0.003465252 12 6 -0.002116186 -0.001613356 -0.002571788 13 6 -0.002458850 -0.000408271 0.002970585 14 1 0.000689977 0.000029439 -0.000206127 15 1 0.000051321 0.000100527 0.000562921 16 1 0.001793912 0.001275520 -0.003415518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003465252 RMS 0.001423338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639742 RMS 0.000744092 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= 4.6006D+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 0.16936 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 0.71552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.55665301D-04. Matrix for removal 2 Erem= -231.683207894490 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=-1.13571129D-03 EMin= 1.15596039D-03 Iteration 1 RMS(Cart)= 0.05003058 RMS(Int)= 0.00979294 Iteration 2 RMS(Cart)= 0.00909191 RMS(Int)= 0.00131258 Iteration 3 RMS(Cart)= 0.00006931 RMS(Int)= 0.00131132 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222 R2 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R3 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R4 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R5 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R6 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R7 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R8 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R9 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R10 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R11 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R12 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R13 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R14 4.57785 0.00264 -0.00173 0.32827 0.32657 4.90441 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 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A2 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A3 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A4 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A5 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A6 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A7 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A8 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A9 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A10 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A11 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A12 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A13 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A14 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A15 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A16 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A17 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A18 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A19 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A20 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A21 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99793 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 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D2 -2.81290 0.00005 -0.00007 -0.05834 -0.05778 -2.87068 D3 -0.63377 -0.00028 -0.00006 -0.05599 -0.05669 -0.69046 D4 -0.53021 -0.00067 -0.00009 -0.05307 -0.05321 -0.58342 D5 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D6 -2.63402 -0.00064 -0.00007 -0.05336 -0.05440 -2.68842 D7 -2.63402 -0.00064 -0.00007 -0.05336 -0.05441 -2.68842 D8 -0.63377 -0.00028 -0.00006 -0.05599 -0.05669 -0.69046 D9 1.54536 -0.00061 -0.00005 -0.05365 -0.05560 1.48976 D10 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D11 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86117 D12 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D13 -1.33265 -0.00041 -0.00032 0.09124 0.09131 -1.24134 D14 -2.46903 -0.00026 -0.00032 0.09797 0.09750 -2.37153 D15 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D16 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D17 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86116 D18 -2.46903 -0.00026 -0.00032 0.09797 0.09750 -2.37153 D19 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D20 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D21 -1.33265 -0.00041 -0.00032 0.09124 0.09131 -1.24134 D22 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D23 -0.05923 0.00077 0.00001 -0.00869 -0.00730 -0.06654 D24 -0.79088 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D25 -0.01051 -0.00003 -0.00002 -0.00228 -0.00169 -0.01220 D26 3.08897 0.00065 0.00000 0.00073 0.00115 3.09012 D27 2.35732 -0.00072 0.00034 -0.07922 -0.07718 2.28014 D28 -0.66227 -0.00067 0.00031 -0.06664 -0.06319 -0.72546 D29 2.43929 -0.00002 0.00034 -0.06376 -0.06053 2.37876 D30 1.70878 0.00016 -0.00073 0.14495 0.14311 1.85189 D31 -2.38310 -0.00080 -0.00034 0.06214 0.06400 -2.31910 D32 1.70878 0.00016 -0.00073 0.14495 0.14311 1.85189 D33 -2.38310 -0.00080 -0.00034 0.06214 0.06400 -2.31910 D34 -0.79088 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D35 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D36 -0.05923 0.00077 0.00001 -0.00869 -0.00731 -0.06654 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 0.00073 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 2.37876 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.221359 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-7.803860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766682 0.638679 -0.366522 2 6 0 0.493477 0.830626 0.508933 3 1 0 -0.500302 0.758204 -1.413938 4 1 0 -1.448405 1.454146 -0.137955 5 1 0 0.648984 1.900414 0.624469 6 1 0 0.300446 0.448319 1.508386 7 6 0 -1.536099 -0.657737 -0.188189 8 6 0 -1.096359 -1.742390 0.418402 9 1 0 -2.530812 -0.642275 -0.597879 10 1 0 -1.703471 -2.619853 0.531198 11 1 0 -0.090998 -1.790270 0.790592 12 6 0 1.789931 0.238845 -0.014039 13 6 0 1.901127 -0.650322 -0.980897 14 1 0 2.674962 0.616338 0.467374 15 1 0 2.853576 -1.010084 -1.319515 16 1 0 1.026666 -1.071412 -1.438684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546372 0.000000 3 H 1.087347 2.165705 0.000000 4 H 1.087188 2.139661 1.735329 0.000000 5 H 2.139661 1.087188 2.603959 2.275849 0.000000 6 H 2.165705 1.087347 3.045850 2.603959 1.735329 7 C 1.518058 2.611586 2.140146 2.114300 3.461089 8 C 2.528691 3.025919 3.156854 3.263635 4.044590 9 H 2.192378 3.541298 2.598127 2.403771 4.250941 10 H 3.507350 4.090584 4.079514 4.136459 5.096622 11 H 2.774031 2.700006 3.394437 3.637442 3.767800 12 C 2.611586 1.518058 2.733975 3.461089 2.114300 13 C 3.025919 2.528691 2.817505 4.044590 3.263635 14 H 3.541298 2.192378 3.693476 4.250941 2.403771 15 H 4.090584 3.507350 3.792659 5.096622 4.136459 16 H 2.700007 2.774031 2.383220 3.767800 3.637443 6 7 8 9 10 6 H 0.000000 7 C 2.733975 0.000000 8 C 2.817505 1.318255 0.000000 9 H 3.693476 1.075890 2.073822 0.000000 10 H 3.792659 2.096528 1.072963 2.422834 0.000000 11 H 2.383220 2.080615 1.073111 3.032892 1.831819 12 C 2.140146 3.449154 3.527459 4.448153 4.546790 13 C 3.156854 3.527459 3.483615 4.448466 4.377055 14 H 2.598127 4.448153 4.448467 5.460673 5.444968 15 H 4.079514 4.546789 4.377055 5.444968 5.175246 16 H 3.394436 2.881428 2.899347 3.680592 3.705638 11 12 13 14 15 11 H 0.000000 12 C 2.881429 0.000000 13 C 2.899348 1.318255 0.000000 14 H 3.680593 1.075890 2.073822 0.000000 15 H 3.705639 2.096528 1.072963 2.422834 0.000000 16 H 2.595304 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 1.003828 -0.514045 2 6 0 0.577558 1.003828 0.514045 3 1 0 -0.171623 0.865324 -1.513224 4 1 0 -1.018643 1.997495 -0.507187 5 1 0 1.018643 1.997495 0.507187 6 1 0 0.171623 0.865324 1.513224 7 6 0 -1.700817 0.008611 -0.285285 8 6 0 -1.661320 -1.031736 0.523365 9 1 0 -2.596596 0.215727 -0.844053 10 1 0 -2.502844 -1.683844 0.656935 11 1 0 -0.760452 -1.278917 1.051482 12 6 0 1.700817 0.008611 0.285285 13 6 0 1.661319 -1.031736 -0.523365 14 1 0 2.596597 0.215727 0.844052 15 1 0 2.502844 -1.683844 -0.656935 16 1 0 0.760452 -1.278917 -1.051481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4388439 2.5557418 2.0917780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1916099555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686189369 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 -0.000908242 0.000695649 -0.001046555 2 6 0.000527376 0.000668855 0.001295614 3 1 0.000245745 0.000034596 0.000470448 4 1 -0.000500028 -0.000941570 0.000176161 5 1 0.000886776 -0.000444013 -0.000429062 6 1 -0.000271803 0.000058763 -0.000453409 7 6 0.002558363 -0.001141703 0.002440791 8 6 0.001929727 0.003754804 -0.003192956 9 1 -0.000629004 -0.000387450 0.000231986 10 1 -0.000021256 0.000087494 -0.000632892 11 1 -0.001566794 -0.002089078 0.003178395 12 6 -0.001849873 -0.001396581 -0.002904103 13 6 -0.003252676 0.000984777 0.004058036 14 1 0.000714174 0.000082314 -0.000287682 15 1 0.000032360 -0.000127240 0.000625647 16 1 0.002105154 0.000160385 -0.003530419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058036 RMS 0.001627981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002823587 RMS 0.000795071 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= 4.6006D+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 0.32939 Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49806 Eigenvalues --- 0.50943 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.69648334D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684221391535 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=-1.06653188D-03 EMin= 8.84857871D-04 Iteration 1 RMS(Cart)= 0.03405339 RMS(Int)= 0.00765143 Iteration 2 RMS(Cart)= 0.00669011 RMS(Int)= 0.00046347 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046215 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842 R2 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R3 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R4 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R5 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R6 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R7 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R8 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R9 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R10 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R11 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R12 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R13 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R14 4.90441 0.00240 -0.06979 0.36597 0.29590 5.20031 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 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A2 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A3 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A4 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A5 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A6 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A7 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A8 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A9 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A10 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A11 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A12 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A13 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A14 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A15 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A16 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A17 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A18 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A19 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A20 2.30624 -0.00052 0.00401 -0.02071 -0.01770 2.28854 A21 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457 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 -0.02070 -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 1.41454 -0.00032 0.00813 -0.05720 -0.04909 1.36545 D2 -2.87068 0.00017 0.00924 -0.05284 -0.04366 -2.91434 D3 -0.69046 -0.00026 0.00851 -0.05516 -0.04622 -0.73668 D4 -0.58342 -0.00080 0.00702 -0.06155 -0.05452 -0.63794 D5 1.41454 -0.00032 0.00813 -0.05720 -0.04909 1.36545 D6 -2.68842 -0.00075 0.00740 -0.05952 -0.05165 -2.74007 D7 -2.68842 -0.00075 0.00740 -0.05952 -0.05165 -2.74007 D8 -0.69046 -0.00026 0.00851 -0.05516 -0.04622 -0.73668 D9 1.48976 -0.00069 0.00778 -0.05748 -0.04878 1.44098 D10 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D11 2.86117 0.00023 -0.01908 0.08074 0.06123 2.92239 D12 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D13 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 D14 -2.37153 -0.00030 -0.02162 0.08666 0.06541 -2.30612 D15 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D16 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D17 2.86116 0.00023 -0.01908 0.08074 0.06123 2.92239 D18 -2.37153 -0.00030 -0.02162 0.08666 0.06541 -2.30612 D19 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D20 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D21 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 D22 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D23 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D24 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D25 -0.01220 0.00012 0.00018 0.00262 0.00249 -0.00971 D26 3.09012 0.00074 0.00192 0.01557 0.01789 3.10801 D27 2.28014 -0.00055 0.01772 -0.06617 -0.04924 2.23090 D28 -0.72546 -0.00037 0.01339 -0.05428 -0.04189 -0.76735 D29 2.37876 0.00022 0.01503 -0.04203 -0.02729 2.35147 D30 1.85189 -0.00044 -0.03447 0.10928 0.07463 1.92652 D31 -2.31910 -0.00101 -0.01601 0.03562 0.01942 -2.29968 D32 1.85189 -0.00044 -0.03447 0.10928 0.07463 1.92652 D33 -2.31910 -0.00101 -0.01601 0.03561 0.01942 -2.29968 D34 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D35 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D36 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D37 2.28014 -0.00055 0.01772 -0.06617 -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 2.37876 0.00022 0.01503 -0.04203 -0.02729 2.35147 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.168597 0.001800 NO RMS Displacement 0.038696 0.001200 NO Predicted change in Energy=-6.364330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768805 0.642083 -0.362422 2 6 0 0.493217 0.835762 0.506392 3 1 0 -0.511263 0.782447 -1.408983 4 1 0 -1.465875 1.439010 -0.115871 5 1 0 0.669584 1.904338 0.600338 6 1 0 0.297236 0.474843 1.512697 7 6 0 -1.513809 -0.669300 -0.199286 8 6 0 -1.088174 -1.736388 0.444069 9 1 0 -2.489946 -0.680984 -0.653331 10 1 0 -1.691080 -2.618727 0.537597 11 1 0 -0.109845 -1.765727 0.879810 12 6 0 1.777594 0.214753 -0.009450 13 6 0 1.888721 -0.641202 -1.003804 14 1 0 2.664357 0.546631 0.503037 15 1 0 2.841770 -1.013307 -1.326296 16 1 0 1.022360 -1.013006 -1.512762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544360 0.000000 3 H 1.086886 2.163443 0.000000 4 H 1.087100 2.142232 1.736231 0.000000 5 H 2.142232 1.087100 2.586583 2.299928 0.000000 6 H 2.163443 1.086886 3.047049 2.586583 1.736231 7 C 1.517026 2.606021 2.139168 2.110503 3.468460 8 C 2.531709 3.020040 3.179806 3.246436 4.045865 9 H 2.190310 3.541855 2.574457 2.414945 4.270621 10 H 3.506210 4.087251 4.092570 4.116183 5.102430 11 H 2.788354 2.696456 3.448609 3.619466 3.762312 12 C 2.606021 1.517026 2.742232 3.468460 2.110503 13 C 3.020040 2.531709 2.819729 4.045865 3.246436 14 H 3.541854 2.190310 3.714296 4.270621 2.414944 15 H 4.087251 3.506210 3.804523 5.102430 4.116183 16 H 2.696456 2.788354 2.363561 3.762313 3.619467 6 7 8 9 10 6 H 0.000000 7 C 2.742232 0.000000 8 C 2.819729 1.316719 0.000000 9 H 3.714296 1.076632 2.069572 0.000000 10 H 3.804524 2.091575 1.072737 2.410673 0.000000 11 H 2.363561 2.082719 1.071381 3.031842 1.828940 12 C 2.139168 3.413345 3.496464 4.407813 4.512158 13 C 3.179805 3.496463 3.486786 4.392851 4.370526 14 H 2.574457 4.407814 4.392851 5.423197 5.384284 15 H 4.092570 4.512158 4.370526 5.384284 5.157345 16 H 3.448609 2.876718 2.967629 3.631136 3.760993 11 12 13 14 15 11 H 0.000000 12 C 2.876719 0.000000 13 C 2.967630 1.316719 0.000000 14 H 3.631137 1.076632 2.069572 0.000000 15 H 3.760993 2.091575 1.072737 2.410673 0.000000 16 H 2.751886 2.082719 1.071382 3.031842 1.828940 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 1.009704 -0.514140 2 6 0 0.576127 1.009704 0.514140 3 1 0 -0.166986 0.893455 -1.514346 4 1 0 -1.039283 1.992960 -0.492247 5 1 0 1.039283 1.992960 0.492247 6 1 0 0.166986 0.893455 1.514346 7 6 0 -1.679967 -0.008808 -0.300736 8 6 0 -1.657835 -1.022392 0.539446 9 1 0 -2.557399 0.159958 -0.901374 10 1 0 -2.495229 -1.683575 0.650678 11 1 0 -0.787921 -1.233823 1.128007 12 6 0 1.679967 -0.008808 0.300736 13 6 0 1.657835 -1.022392 -0.539446 14 1 0 2.557399 0.159958 0.901374 15 1 0 2.495229 -1.683575 -0.650678 16 1 0 0.787920 -1.233824 -1.128007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958257 2.5713038 2.1155034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4400978293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686984399 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 -0.000540009 0.000063420 -0.000162373 2 6 0.000447316 0.000268666 0.000222988 3 1 0.000088372 0.000067252 0.000172740 4 1 -0.000069254 -0.000233672 0.000200484 5 1 0.000158549 -0.000086242 -0.000258876 6 1 -0.000125605 0.000066140 -0.000148393 7 6 0.000677901 -0.000093030 0.000992516 8 6 0.001043636 0.002727964 -0.001552588 9 1 -0.000136777 -0.000248924 -0.000079534 10 1 0.000068130 -0.000316224 -0.000503754 11 1 -0.000130682 -0.001931274 0.002269208 12 6 -0.000627116 -0.000088912 -0.001025732 13 6 -0.002125384 0.001147526 0.002259948 14 1 0.000249942 -0.000156509 0.000005533 15 1 0.000146479 -0.000452631 0.000363429 16 1 0.000874500 -0.000733548 -0.002755597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002755597 RMS 0.000961772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568757 RMS 0.000443667 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= 4.6006D+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 0.07941 Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579 Eigenvalues --- 0.13927 0.15412 0.15997 0.16344 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 0.67546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.54126338D-05. Matrix for removal 2 Erem= -231.684221391535 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=-8.26999385D-04 EMin= 8.97725554D-04 Iteration 1 RMS(Cart)= 0.03940319 RMS(Int)= 0.00928946 Iteration 2 RMS(Cart)= 0.00826375 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 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116 R2 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R3 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R4 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R5 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R6 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R7 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R8 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R9 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R10 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R11 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R12 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R13 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R14 5.20031 0.00157 -0.01918 0.33591 0.31630 5.51661 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 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A2 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A3 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A4 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A5 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A6 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A7 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A8 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A9 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A10 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A11 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A12 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A13 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A14 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A15 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A16 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A17 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A18 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A19 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A20 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A21 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 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 -0.03159 -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 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D2 -2.91434 0.00000 0.00392 -0.05966 -0.05551 -2.96985 D3 -0.73668 -0.00023 0.00366 -0.06436 -0.06057 -0.79725 D4 -0.63794 -0.00023 0.00350 -0.06712 -0.06368 -0.70162 D5 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D6 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D7 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D8 -0.73668 -0.00023 0.00366 -0.06436 -0.06057 -0.79725 D9 1.44098 -0.00046 0.00340 -0.06905 -0.06564 1.37535 D10 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D11 2.92239 0.00015 -0.00558 0.08279 0.07749 2.99988 D12 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D13 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 D14 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D15 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88898 D16 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D17 2.92239 0.00015 -0.00558 0.08279 0.07749 2.99988 D18 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D19 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88897 D20 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D21 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 D22 3.11010 0.00027 0.00091 -0.00148 -0.00076 3.10935 D23 -0.05536 0.00047 0.00106 0.00932 0.01072 -0.04464 D24 -0.93247 -0.00041 0.00570 -0.07060 -0.06489 -0.99736 D25 -0.00971 0.00014 0.00013 0.00018 0.00021 -0.00951 D26 3.10801 0.00034 0.00027 0.01097 0.01168 3.11969 D27 2.23090 -0.00054 0.00491 -0.06894 -0.06393 2.16697 D28 -0.76735 -0.00013 0.00359 -0.04427 -0.04027 -0.80762 D29 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 D30 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D31 -2.29968 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D32 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D33 -2.29968 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D34 -0.93247 -0.00041 0.00570 -0.07059 -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 -0.80762 D41 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.179533 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-5.265414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773265 0.650274 -0.354309 2 6 0 0.492192 0.847220 0.501866 3 1 0 -0.528840 0.816613 -1.399803 4 1 0 -1.485827 1.425727 -0.083886 5 1 0 0.690478 1.914245 0.567737 6 1 0 0.294343 0.514015 1.516903 7 6 0 -1.484115 -0.680020 -0.209869 8 6 0 -1.071458 -1.728544 0.469547 9 1 0 -2.433952 -0.726840 -0.716021 10 1 0 -1.665890 -2.619738 0.533975 11 1 0 -0.126808 -1.742849 0.974814 12 6 0 1.758419 0.187785 -0.005746 13 6 0 1.868072 -0.634956 -1.026710 14 1 0 2.645000 0.461231 0.541770 15 1 0 2.820952 -1.027960 -1.325534 16 1 0 1.016739 -0.954976 -1.592998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540521 0.000000 3 H 1.086494 2.158654 0.000000 4 H 1.087290 2.142506 1.737378 0.000000 5 H 2.142506 1.087290 2.561786 2.323696 0.000000 6 H 2.158654 1.086494 3.045713 2.561786 1.737378 7 C 1.515208 2.597079 2.137382 2.109513 3.473289 8 C 2.535041 3.013404 3.204173 3.229151 4.047712 9 H 2.187501 3.538818 2.545438 2.435586 4.287823 10 H 3.504113 4.083889 4.103765 4.096335 5.109854 11 H 2.812741 2.704680 3.514439 3.606612 3.769350 12 C 2.597079 1.515208 2.751431 3.473289 2.109513 13 C 3.013404 2.535041 2.826913 4.047712 3.229151 14 H 3.538818 2.187501 3.737548 4.287823 2.435586 15 H 4.083889 3.504113 3.824797 5.109854 4.096335 16 H 2.704680 2.812741 2.358954 3.769350 3.606612 6 7 8 9 10 6 H 0.000000 7 C 2.751431 0.000000 8 C 2.826913 1.315787 0.000000 9 H 3.737548 1.077298 2.065278 0.000000 10 H 3.824797 2.085390 1.073186 2.394884 0.000000 11 H 2.358954 2.091737 1.071384 3.035476 1.825390 12 C 2.137382 3.362853 3.450569 4.349368 4.460872 13 C 3.204173 3.450568 3.474990 4.314207 4.343269 14 H 2.545438 4.349369 4.314208 5.365567 5.298698 15 H 4.103765 4.460872 4.343269 5.298697 5.111094 16 H 3.514438 2.871049 3.035303 3.567689 3.806829 11 12 13 14 15 11 H 0.000000 12 C 2.871049 0.000000 13 C 3.035304 1.315787 0.000000 14 H 3.567690 1.077298 2.065278 0.000000 15 H 3.806830 2.085390 1.073186 2.394884 0.000000 16 H 2.919264 2.091737 1.071384 3.035476 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 6 0 0.575800 1.020513 0.511621 3 1 0 -0.165547 0.932562 -1.513832 4 1 0 -1.062949 1.991633 -0.469074 5 1 0 1.062949 1.991633 0.469074 6 1 0 0.165547 0.932562 1.513832 7 6 0 -1.651630 -0.028220 -0.315141 8 6 0 -1.646210 -1.014513 0.555772 9 1 0 -2.503947 0.091228 -0.963107 10 1 0 -2.475156 -1.691379 0.635941 11 1 0 -0.816298 -1.190726 1.210035 12 6 0 1.651630 -0.028220 0.315141 13 6 0 1.646209 -1.014513 -0.555772 14 1 0 2.503947 0.091229 0.963107 15 1 0 2.475156 -1.691379 -0.635941 16 1 0 0.816298 -1.190726 -1.210034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3269866 2.6063069 2.1483337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8146697616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687543145 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 -0.000184171 -0.000143793 0.000158663 2 6 0.000216036 0.000029638 -0.000179501 3 1 -0.000217109 0.000007680 -0.000165909 4 1 0.000090517 0.000060005 0.000078640 5 1 -0.000115181 0.000028353 -0.000062512 6 1 0.000198020 0.000060708 0.000178392 7 6 -0.000539382 0.000298366 -0.000339325 8 6 -0.000068402 0.000946598 0.000118372 9 1 0.000182076 -0.000095767 -0.000045565 10 1 0.000330193 -0.000416547 -0.000288668 11 1 0.000116784 -0.000802956 0.000843248 12 6 0.000344973 0.000398139 0.000466458 13 6 -0.000427585 0.000830356 0.000205964 14 1 -0.000104256 -0.000183034 -0.000005323 15 1 -0.000048164 -0.000593874 0.000104246 16 1 0.000225651 -0.000423872 -0.001067179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067179 RMS 0.000374279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497477 RMS 0.000196096 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= 4.6006D+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 0.26365 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 --- 0.51052 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71706960D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68003 -0.68589 0.02863 0.28789 -0.31066 Iteration 1 RMS(Cart)= 0.04889492 RMS(Int)= 0.00935913 Iteration 2 RMS(Cart)= 0.00827228 RMS(Int)= 0.00373579 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00373556 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373556 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484 R2 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R3 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R4 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R5 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R6 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R7 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R8 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R9 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R10 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R11 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R12 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R13 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R14 5.51661 0.00047 0.29244 0.01760 0.30716 5.82377 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 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A2 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A3 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A4 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A5 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A6 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A7 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A8 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A9 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A10 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A11 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A12 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A13 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A14 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A15 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A16 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A17 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A18 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A19 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A20 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A21 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 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 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D2 -2.96985 0.00001 -0.06151 -0.00646 -0.06625 -3.03610 D3 -0.79725 -0.00010 -0.06216 -0.00591 -0.06993 -0.86718 D4 -0.70162 0.00005 -0.06182 -0.00419 -0.06666 -0.76828 D5 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D6 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D7 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D8 -0.79725 -0.00010 -0.06216 -0.00591 -0.06993 -0.86718 D9 1.37535 -0.00022 -0.06282 -0.00535 -0.07360 1.30175 D10 -0.11994 0.00002 0.08905 0.00400 0.09426 -0.02568 D11 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D12 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D13 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 D14 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D15 0.88898 0.00008 0.08146 0.00822 0.09153 0.98050 D16 -0.11994 0.00002 0.08905 0.00400 0.09426 -0.02568 D17 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D18 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D19 0.88897 0.00008 0.08146 0.00822 0.09153 0.98050 D20 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D21 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 D22 3.10935 0.00025 -0.00775 0.00700 0.00254 3.11189 D23 -0.04464 0.00009 -0.00510 0.00400 0.00228 -0.04236 D24 -0.99736 -0.00010 -0.07736 -0.00049 -0.07104 -1.06840 D25 -0.00951 0.00019 -0.00082 0.00264 0.00256 -0.00695 D26 3.11969 0.00002 0.00183 -0.00036 0.00229 3.12198 D27 2.16697 -0.00016 -0.07043 -0.00485 -0.07103 2.09595 D28 -0.80762 0.00000 -0.04531 -0.00492 -0.04128 -0.84889 D29 2.32212 -0.00015 -0.04277 -0.00776 -0.04158 2.28055 D30 1.99455 -0.00024 0.09770 0.00345 0.09511 2.08966 D31 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 D32 1.99455 -0.00024 0.09770 0.00345 0.09511 2.08966 D33 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 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 2.09595 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 -0.80762 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 0.000497 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.205615 0.001800 NO RMS Displacement 0.054424 0.001200 NO Predicted change in Energy=-1.001843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776906 0.657400 -0.347524 2 6 0 0.491121 0.856976 0.498163 3 1 0 -0.550706 0.854254 -1.392061 4 1 0 -1.503763 1.410635 -0.051725 5 1 0 0.710531 1.921750 0.534191 6 1 0 0.293523 0.557649 1.523996 7 6 0 -1.449870 -0.693687 -0.226820 8 6 0 -1.049661 -1.715687 0.500569 9 1 0 -2.359866 -0.783345 -0.796368 10 1 0 -1.619741 -2.624695 0.535180 11 1 0 -0.143990 -1.692793 1.074405 12 6 0 1.737396 0.154082 0.002559 13 6 0 1.840028 -0.625432 -1.053647 14 1 0 2.617056 0.352424 0.591945 15 1 0 2.783654 -1.054712 -1.332526 16 1 0 0.997233 -0.873592 -1.668598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537175 0.000000 3 H 1.086727 2.158323 0.000000 4 H 1.087742 2.142072 1.736197 0.000000 5 H 2.142072 1.087742 2.537857 2.346835 0.000000 6 H 2.158323 1.086727 3.050260 2.537857 1.736197 7 C 1.514228 2.587973 2.135979 2.112282 3.476634 8 C 2.534798 2.998768 3.230418 3.207043 4.041083 9 H 2.187000 3.534768 2.511899 2.470011 4.302937 10 H 3.501669 4.071750 4.118274 4.079436 5.108848 11 H 2.818842 2.690120 3.568798 3.570492 3.753259 12 C 2.587973 1.514228 2.769588 3.476634 2.112282 13 C 2.998768 2.534798 2.831890 4.041083 3.207043 14 H 3.534768 2.187000 3.771316 4.302937 2.470011 15 H 4.071749 3.501669 3.842610 5.108849 4.079436 16 H 2.690119 2.818842 2.336245 3.753259 3.570493 6 7 8 9 10 6 H 0.000000 7 C 2.769588 0.000000 8 C 2.831890 1.316718 0.000000 9 H 3.771316 1.077272 2.065901 0.000000 10 H 3.842610 2.082857 1.073539 2.389849 0.000000 11 H 2.336244 2.096836 1.072405 3.039242 1.826759 12 C 2.135979 3.306055 3.392895 4.278389 4.390405 13 C 3.230418 3.392895 3.457535 4.210729 4.300166 14 H 2.511900 4.278389 4.210729 5.290286 5.178504 15 H 4.118274 4.390405 4.300166 5.178504 5.034189 16 H 3.568797 2.845946 3.099062 3.469732 3.843378 11 12 13 14 15 11 H 0.000000 12 C 2.845947 0.000000 13 C 3.099063 1.316718 0.000000 14 H 3.469734 1.077272 2.065901 0.000000 15 H 3.843379 2.082857 1.073539 2.389849 0.000000 16 H 3.081808 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 6 0 0.574835 1.030340 0.510188 3 1 0 -0.166852 0.976328 -1.515976 4 1 0 -1.085534 1.988563 -0.445562 5 1 0 1.085534 1.988563 0.445562 6 1 0 0.166852 0.976328 1.515975 7 6 0 -1.618850 -0.052258 -0.334401 8 6 0 -1.629367 -1.001787 0.577756 9 1 0 -2.433333 0.005026 -1.037147 10 1 0 -2.436948 -1.707163 0.630117 11 1 0 -0.838815 -1.120519 1.292586 12 6 0 1.618850 -0.052258 0.334401 13 6 0 1.629366 -1.001787 -0.577755 14 1 0 2.433333 0.005026 1.037147 15 1 0 2.436948 -1.707163 -0.630117 16 1 0 0.838814 -1.120520 -1.292585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2520696 2.6514021 2.1950510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3227943130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687636981 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 -0.000698580 0.000057615 0.000029934 2 6 0.000568935 0.000406860 0.000054842 3 1 0.000108494 -0.000221001 0.000132526 4 1 0.000027040 -0.000059820 0.000152616 5 1 -0.000007191 -0.000011294 -0.000165595 6 1 0.000005591 -0.000187728 -0.000207128 7 6 -0.000340669 -0.000673034 0.000339310 8 6 -0.001139066 0.001462585 -0.000484297 9 1 0.000032283 -0.000129362 0.000171254 10 1 0.000665419 -0.000376114 0.000243620 11 1 -0.000698285 -0.000706869 -0.000170493 12 6 0.000599900 -0.000255696 -0.000508826 13 6 0.000288990 0.001582942 0.001040183 14 1 0.000021528 -0.000063426 -0.000206442 15 1 -0.000405505 -0.000555081 -0.000413583 16 1 0.000971114 -0.000270576 -0.000007921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582942 RMS 0.000526798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937506 RMS 0.000319252 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= 4.6006D+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 0.33479 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 0.67392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54664471D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46766 0.80729 -0.27000 0.00766 -0.01261 Iteration 1 RMS(Cart)= 0.01378856 RMS(Int)= 0.00029581 Iteration 2 RMS(Cart)= 0.00013030 RMS(Int)= 0.00027506 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867 R2 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R3 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R4 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R5 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R6 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R7 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R8 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R9 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R10 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R11 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R12 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R13 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R14 5.82377 -0.00031 -0.07096 0.03209 -0.03915 5.78462 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 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A2 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A3 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A4 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082 A5 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A6 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A7 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A8 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A9 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A10 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082 A11 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A12 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A13 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A14 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A15 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A16 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A17 2.13615 0.00039 0.00147 0.00114 0.00251 2.13867 A18 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A19 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A20 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A21 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 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 0.00251 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 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D2 -3.03610 0.00011 0.01906 -0.00650 0.01269 -3.02341 D3 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D4 -0.76828 0.00004 0.01704 -0.00431 0.01269 -0.75559 D5 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D6 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D7 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D8 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D9 1.30175 -0.00031 0.02019 -0.00666 0.01343 1.31517 D10 -0.02568 0.00014 -0.02702 0.00866 -0.01819 -0.04387 D11 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D12 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12681 D13 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 D14 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D15 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D16 -0.02568 0.00014 -0.02702 0.00866 -0.01819 -0.04387 D17 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D18 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D19 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D20 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12680 D21 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 D22 3.11189 0.00028 -0.00171 0.00324 0.00149 3.11338 D23 -0.04236 0.00010 0.00170 0.00034 0.00227 -0.04009 D24 -1.06840 0.00050 0.01862 -0.00244 0.01637 -1.05202 D25 -0.00695 0.00016 -0.00131 0.00196 0.00059 -0.00636 D26 3.12198 -0.00002 0.00210 -0.00094 0.00137 3.12335 D27 2.09595 0.00037 0.01902 -0.00372 0.01547 2.11141 D28 -0.84889 0.00015 0.00990 -0.00121 0.00909 -0.83980 D29 2.28055 -0.00001 0.01317 -0.00396 0.00988 2.29043 D30 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D31 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 D32 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D33 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 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 2.09595 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 0.00210 -0.00094 0.00137 3.12335 D40 -0.84889 0.00015 0.00990 -0.00121 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 0.050576 0.001800 NO RMS Displacement 0.013731 0.001200 NO Predicted change in Energy=-4.978549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778370 0.655435 -0.346702 2 6 0 0.493291 0.856411 0.496878 3 1 0 -0.551504 0.845767 -1.392137 4 1 0 -1.501352 1.413037 -0.053258 5 1 0 0.707393 1.921956 0.536200 6 1 0 0.298480 0.551238 1.521352 7 6 0 -1.460893 -0.690867 -0.221364 8 6 0 -1.060101 -1.720226 0.493498 9 1 0 -2.380152 -0.770470 -0.777266 10 1 0 -1.635953 -2.625396 0.532485 11 1 0 -0.147276 -1.711406 1.055769 12 6 0 1.744956 0.163667 -0.000632 13 6 0 1.851933 -0.626140 -1.047534 14 1 0 2.626278 0.379188 0.580077 15 1 0 2.798192 -1.048014 -1.328737 16 1 0 1.011118 -0.892951 -1.656893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539202 0.000000 3 H 1.086568 2.158724 0.000000 4 H 1.087554 2.142681 1.736838 0.000000 5 H 2.142681 1.087554 2.541946 2.342011 0.000000 6 H 2.158724 1.086568 3.049203 2.541946 1.736838 7 C 1.514620 2.593988 2.135168 2.110997 3.478823 8 C 2.535562 3.008670 3.224688 3.211072 4.048623 9 H 2.187304 3.539331 2.516792 2.462556 4.302010 10 H 3.503180 4.081413 4.114508 4.082910 5.115633 11 H 2.822613 2.704879 3.562974 3.581286 3.768519 12 C 2.593988 1.514620 2.770429 3.478823 2.110997 13 C 3.008670 2.535562 2.839326 4.048623 3.211072 14 H 3.539331 2.187304 3.769035 4.302010 2.462556 15 H 4.081413 3.503180 3.848492 5.115633 4.082910 16 H 2.704879 2.822613 2.352664 3.768519 3.581286 6 7 8 9 10 6 H 0.000000 7 C 2.770429 0.000000 8 C 2.839326 1.315767 0.000000 9 H 3.769035 1.077219 2.063835 0.000000 10 H 3.848492 2.083588 1.073526 2.389567 0.000000 11 H 2.352663 2.097179 1.072136 3.038275 1.823558 12 C 2.135168 3.325119 3.414903 4.300266 4.415159 13 C 3.224688 3.414903 3.471563 4.243162 4.319587 14 H 2.516793 4.300266 4.243162 5.313044 5.215017 15 H 4.114508 4.415159 4.319587 5.215016 5.061020 16 H 3.562973 2.865732 3.098147 3.505633 3.847301 11 12 13 14 15 11 H 0.000000 12 C 2.865733 0.000000 13 C 3.098148 1.315767 0.000000 14 H 3.505634 1.077219 2.063835 0.000000 15 H 3.847302 2.083588 1.073526 2.389567 0.000000 16 H 3.061091 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 -0.508798 2 6 0 0.577417 1.028476 0.508798 3 1 0 -0.171592 0.967946 -1.514915 4 1 0 -1.082808 1.989407 -0.445847 5 1 0 1.082808 1.989407 0.445847 6 1 0 0.171592 0.967946 1.514915 7 6 0 -1.629540 -0.046250 -0.329701 8 6 0 -1.639073 -1.005083 0.571294 9 1 0 -2.452398 0.025388 -1.021203 10 1 0 -2.451537 -1.704532 0.627253 11 1 0 -0.843566 -1.141063 1.277094 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 2.451537 -1.704533 -0.627253 16 1 0 0.843565 -1.141064 -1.277093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708550 2.6298999 2.1751367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0296025029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687689466 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 -0.000019690 -0.000110854 0.000023632 2 6 0.000070452 -0.000071008 -0.000056827 3 1 0.000016995 -0.000060814 -0.000035743 4 1 0.000103726 0.000112737 0.000090217 5 1 -0.000154090 0.000067697 -0.000057284 6 1 0.000019216 -0.000068920 0.000012064 7 6 -0.000273936 0.000026571 -0.000113209 8 6 -0.000396146 0.000186875 0.000546225 9 1 0.000056881 0.000082545 -0.000017477 10 1 0.000291314 -0.000237876 -0.000054498 11 1 -0.000253811 -0.000189358 -0.000123113 12 6 0.000232557 0.000121681 0.000140268 13 6 0.000196630 0.000527920 -0.000415751 14 1 -0.000088770 0.000031704 0.000038330 15 1 -0.000125968 -0.000354511 -0.000053626 16 1 0.000324641 -0.000064388 0.000076791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546225 RMS 0.000193552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284480 RMS 0.000107047 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= 4.6006D+00 3.1927D-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=-3.88202473D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49473 -0.33795 -0.24465 0.10775 -0.01988 Iteration 1 RMS(Cart)= 0.00489294 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 2.90867 -0.00003 0.00146 -0.00115 0.00030 2.90897 R2 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R3 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R4 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R5 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R6 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R7 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R8 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R9 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R10 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R11 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R12 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R13 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R14 5.78462 -0.00009 0.00687 0.03183 0.03870 5.82332 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 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A2 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A3 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A4 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A5 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A6 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A7 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A8 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A9 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A10 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A11 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A12 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A13 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A14 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A15 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A16 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A17 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A18 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A19 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A20 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A21 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 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 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D2 -3.02341 0.00000 -0.00010 0.00681 0.00671 -3.01670 D3 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D4 -0.75559 0.00010 0.00034 0.00655 0.00689 -0.74870 D5 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D6 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D7 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D8 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D9 1.31517 -0.00001 -0.00010 0.00605 0.00590 1.32107 D10 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D11 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D12 2.12681 0.00000 0.00057 -0.00033 0.00021 2.12701 D13 -1.03574 0.00004 0.00094 0.00151 0.00246 -1.03329 D14 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D15 0.96324 0.00010 0.00045 0.00269 0.00314 0.96637 D16 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D17 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D18 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D19 0.96324 0.00010 0.00045 0.00269 0.00314 0.96637 D20 2.12680 0.00000 0.00057 -0.00033 0.00021 2.12701 D21 -1.03574 0.00004 0.00094 0.00151 0.00246 -1.03329 D22 3.11338 0.00017 0.00112 0.00351 0.00469 3.11807 D23 -0.04009 -0.00003 0.00076 0.00145 0.00222 -0.03787 D24 -1.05202 0.00013 0.00155 0.00043 0.00203 -1.05000 D25 -0.00636 0.00013 0.00072 0.00161 0.00235 -0.00401 D26 3.12335 -0.00007 0.00036 -0.00045 -0.00012 3.12323 D27 2.11141 0.00009 0.00116 -0.00148 -0.00031 2.11111 D28 -0.83980 0.00008 0.00073 0.00146 0.00225 -0.83755 D29 2.29043 -0.00011 0.00041 -0.00050 -0.00008 2.29035 D30 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D31 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 D32 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D33 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 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 -0.83755 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 0.015757 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.053421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778111 0.653324 -0.346735 2 6 0 0.494132 0.854581 0.496192 3 1 0 -0.550559 0.840305 -1.392649 4 1 0 -1.498820 1.413596 -0.054584 5 1 0 0.705057 1.920696 0.537398 6 1 0 0.300459 0.546226 1.519952 7 6 0 -1.464018 -0.691010 -0.219085 8 6 0 -1.066595 -1.720081 0.498072 9 1 0 -2.381869 -0.769778 -0.777369 10 1 0 -1.641693 -2.625876 0.535935 11 1 0 -0.155614 -1.713519 1.063118 12 6 0 1.747506 0.165871 -0.002535 13 6 0 1.857024 -0.621259 -1.051190 14 1 0 2.627416 0.380570 0.580559 15 1 0 2.803052 -1.044381 -1.331611 16 1 0 1.018675 -0.888037 -1.663730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539362 0.000000 3 H 1.086589 2.158542 0.000000 4 H 1.087560 2.141894 1.737319 0.000000 5 H 2.141894 1.087560 2.543402 2.337663 0.000000 6 H 2.158542 1.086589 3.048599 2.543403 1.737319 7 C 1.514594 2.595154 2.134615 2.111311 3.478240 8 C 2.535739 3.010773 3.224390 3.211258 4.049141 9 H 2.186939 3.540040 2.514882 2.463598 4.300741 10 H 3.504002 4.083737 4.113929 4.084906 5.116498 11 H 2.824381 2.709005 3.564938 3.582220 3.771558 12 C 2.595154 1.514594 2.769184 3.478240 2.111311 13 C 3.010773 2.535739 2.837114 4.049141 3.211258 14 H 3.540040 2.186939 3.768876 4.300741 2.463598 15 H 4.083737 3.504002 3.847398 5.116498 4.084906 16 H 2.709005 2.824381 2.350138 3.771558 3.582221 6 7 8 9 10 6 H 0.000000 7 C 2.769184 0.000000 8 C 2.837114 1.315769 0.000000 9 H 3.768877 1.077189 2.063921 0.000000 10 H 3.847398 2.084546 1.073609 2.391177 0.000000 11 H 2.350137 2.097973 1.072010 3.038790 1.821743 12 C 2.134615 3.330919 3.424410 4.304363 4.423852 13 C 3.224390 3.424409 3.486426 4.250323 4.333413 14 H 2.514882 4.304363 4.250324 5.316032 5.221685 15 H 4.113929 4.423852 4.333414 5.221685 5.073915 16 H 3.564937 2.879163 3.116735 3.516151 3.864734 11 12 13 14 15 11 H 0.000000 12 C 2.879164 0.000000 13 C 3.116735 1.315769 0.000000 14 H 3.516152 1.077189 2.063921 0.000000 15 H 3.864735 2.084546 1.073609 2.391177 0.000000 16 H 3.081570 2.097972 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 -0.509855 2 6 0 0.576591 1.026038 0.509855 3 1 0 -0.168679 0.962065 -1.514938 4 1 0 -1.079030 1.988677 -0.449289 5 1 0 1.079030 1.988677 0.449289 6 1 0 0.168679 0.962065 1.514938 7 6 0 -1.632074 -0.045524 -0.331798 8 6 0 -1.647118 -1.002795 0.570784 9 1 0 -2.451428 0.026121 -1.027399 10 1 0 -2.459028 -1.703231 0.623968 11 1 0 -0.856024 -1.139947 1.281110 12 6 0 1.632074 -0.045524 0.331798 13 6 0 1.647118 -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): 5.2810479 2.6164445 2.1693134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9064960196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687705856 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 0.000074396 -0.000036561 0.000044097 2 6 -0.000049640 -0.000052129 -0.000060286 3 1 -0.000079947 0.000016348 -0.000010744 4 1 0.000032130 0.000066510 -0.000030323 5 1 -0.000058257 0.000027093 0.000047408 6 1 0.000061509 0.000049708 0.000022801 7 6 -0.000044619 -0.000088017 -0.000135636 8 6 -0.000265778 -0.000157302 0.000473303 9 1 0.000037060 0.000037443 -0.000007956 10 1 0.000028022 -0.000028610 -0.000095058 11 1 -0.000036792 0.000100860 -0.000139045 12 6 0.000095016 -0.000092540 0.000102682 13 6 0.000264131 0.000163190 -0.000472223 14 1 -0.000049944 0.000008717 0.000016381 15 1 -0.000001004 -0.000068189 0.000077391 16 1 -0.000006282 0.000053478 0.000167208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473303 RMS 0.000131313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162185 RMS 0.000051953 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= 4.6006D+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=-1.21906597D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62340 -0.50150 0.04382 -0.28374 0.11802 Iteration 1 RMS(Cart)= 0.00577257 RMS(Int)= 0.00012631 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952 R2 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R3 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R4 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R5 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R6 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R7 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R8 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R9 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R10 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R11 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R12 5.88978 0.00016 0.02656 0.01423 0.04071 5.93048 R13 5.88978 0.00016 0.02656 0.01423 0.04071 5.93048 R14 5.82332 -0.00009 0.03293 0.01716 0.05025 5.87357 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 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A2 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A3 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A4 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A5 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A6 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A7 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A8 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A9 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A10 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A11 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A12 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A13 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A14 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A15 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A16 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A17 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A18 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A19 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A20 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A21 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 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 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D2 -3.01670 -0.00001 0.00130 0.00017 0.00141 -3.01530 D3 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D4 -0.74870 0.00006 0.00231 0.00119 0.00352 -0.74518 D5 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D6 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D7 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D8 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D9 1.32107 0.00001 0.00086 0.00020 0.00111 1.32218 D10 -0.04340 0.00002 0.00444 0.00299 0.00735 -0.03604 D11 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D12 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D13 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 D14 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D15 0.96637 0.00001 0.00625 0.00096 0.00716 0.97354 D16 -0.04340 0.00002 0.00444 0.00299 0.00735 -0.03604 D17 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D18 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D19 0.96637 0.00001 0.00625 0.00096 0.00716 0.97354 D20 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D21 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 D22 3.11807 0.00005 0.00361 -0.00071 0.00292 3.12099 D23 -0.03787 -0.00006 0.00077 -0.00102 -0.00035 -0.03822 D24 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05220 D25 -0.00401 0.00005 0.00194 0.00064 0.00260 -0.00141 D26 3.12323 -0.00005 -0.00091 0.00034 -0.00066 3.12257 D27 2.11111 0.00005 -0.00253 0.00009 -0.00251 2.10860 D28 -0.83755 0.00003 0.00042 0.00092 0.00117 -0.83639 D29 2.29035 -0.00007 -0.00227 0.00062 -0.00193 2.28842 D30 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D31 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D32 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D33 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D34 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05219 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 -0.83755 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 0.022164 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-5.713829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778056 0.651123 -0.346559 2 6 0 0.495174 0.852851 0.495298 3 1 0 -0.551557 0.837128 -1.392851 4 1 0 -1.497537 1.412740 -0.054754 5 1 0 0.704399 1.919311 0.537159 6 1 0 0.302931 0.544120 1.519190 7 6 0 -1.465388 -0.692736 -0.218490 8 6 0 -1.072642 -1.719416 0.504606 9 1 0 -2.379600 -0.772942 -0.782341 10 1 0 -1.646168 -2.626311 0.540698 11 1 0 -0.164907 -1.711178 1.074846 12 6 0 1.749497 0.165375 -0.003536 13 6 0 1.861291 -0.615543 -1.056559 14 1 0 2.627510 0.375266 0.583985 15 1 0 2.806681 -1.040916 -1.335821 16 1 0 1.024413 -0.877644 -1.673135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539654 0.000000 3 H 1.086566 2.158935 0.000000 4 H 1.087596 2.141712 1.736869 0.000000 5 H 2.141712 1.087596 2.544304 2.335701 0.000000 6 H 2.158935 1.086566 3.048931 2.544304 1.736869 7 C 1.514855 2.596563 2.134173 2.112078 3.478761 8 C 2.535886 3.012424 3.226111 3.209957 4.049602 9 H 2.186964 3.541171 2.511332 2.466703 4.301204 10 H 3.504628 4.085582 4.114875 4.085412 5.117407 11 H 2.824325 2.710319 3.568317 3.579213 3.771638 12 C 2.596563 1.514855 2.770613 3.478761 2.112078 13 C 3.012424 2.535886 2.836402 4.049602 3.209957 14 H 3.541171 2.186964 3.771958 4.301204 2.466703 15 H 4.085582 3.504628 3.848124 5.117407 4.085412 16 H 2.710319 2.824325 2.345780 3.771638 3.579213 6 7 8 9 10 6 H 0.000000 7 C 2.770613 0.000000 8 C 2.836402 1.315747 0.000000 9 H 3.771958 1.077099 2.064021 0.000000 10 H 3.848124 2.085128 1.073635 2.392348 0.000000 11 H 2.345779 2.097903 1.072019 3.038798 1.821240 12 C 2.134173 3.334374 3.431489 4.305394 4.429474 13 C 3.226110 3.431488 3.501962 4.252660 4.347032 14 H 2.511332 4.305394 4.252661 5.315673 5.222611 15 H 4.114875 4.429473 4.347032 5.222610 5.085535 16 H 3.568317 2.889515 3.138276 3.520196 3.884701 11 12 13 14 15 11 H 0.000000 12 C 2.889515 0.000000 13 C 3.138277 1.315747 0.000000 14 H 3.520197 1.077099 2.064021 0.000000 15 H 3.884702 2.085128 1.073635 2.392348 0.000000 16 H 3.108161 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 -0.575893 1.023940 -0.510862 2 6 0 0.575893 1.023940 0.510862 3 1 0 -0.166642 0.959254 -1.515330 4 1 0 -1.076887 1.987470 -0.451874 5 1 0 1.076887 1.987470 0.451874 6 1 0 0.166643 0.959254 1.515330 7 6 0 -1.633099 -0.046722 -0.335410 8 6 0 -1.654991 -0.999458 0.571786 9 1 0 -2.446889 0.021631 -1.037704 10 1 0 -2.465623 -1.701660 0.621588 11 1 0 -0.869005 -1.133261 1.288409 12 6 0 1.633099 -0.046722 0.335410 13 6 0 1.654991 -0.999458 -0.571786 14 1 0 2.446890 0.021632 1.037703 15 1 0 2.465623 -1.701660 -0.621588 16 1 0 0.869004 -1.133262 -1.288408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2883074 2.6038820 2.1654406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7935007577 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687713229 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 0.000131435 -0.000021900 -0.000024107 2 6 -0.000099793 -0.000091464 0.000003416 3 1 -0.000020664 0.000035160 -0.000005124 4 1 -0.000025383 -0.000015417 -0.000004664 5 1 0.000029997 -0.000001111 0.000001647 6 1 0.000000573 0.000036819 0.000018262 7 6 0.000130310 0.000033273 -0.000013877 8 6 0.000010268 -0.000285531 0.000273732 9 1 -0.000014112 0.000022364 -0.000030605 10 1 -0.000107759 0.000093263 -0.000052289 11 1 -0.000004498 0.000159162 -0.000102375 12 6 -0.000127481 -0.000043410 0.000012026 13 6 0.000109509 -0.000143613 -0.000352055 14 1 0.000003704 0.000014922 0.000037411 15 1 0.000050592 0.000111551 0.000089673 16 1 -0.000066698 0.000095932 0.000148929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352055 RMS 0.000103337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175956 RMS 0.000048864 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= 4.6006D+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 0.48656 Eigenvalues --- 0.51147 0.69271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.50229483D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46849 -0.55308 -0.05690 0.11965 0.02185 Iteration 1 RMS(Cart)= 0.00365772 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914 R2 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R3 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R4 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R5 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R6 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R7 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R8 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R9 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R10 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R11 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R12 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R13 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R14 5.87357 -0.00002 0.01910 0.00950 0.02860 5.90218 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 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A2 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A3 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A4 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A5 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A6 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A7 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A8 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A9 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A10 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A11 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A12 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A13 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A14 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A15 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A16 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A17 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A18 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A19 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A20 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A21 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 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 2.13960 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 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D2 -3.01530 -0.00001 -0.00026 -0.00016 -0.00042 -3.01571 D3 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D4 -0.74518 -0.00002 0.00073 -0.00108 -0.00035 -0.74553 D5 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D6 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D7 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D8 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D9 1.32218 0.00007 -0.00027 0.00068 0.00042 1.32261 D10 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D11 3.08715 -0.00002 0.00375 0.00060 0.00436 3.09150 D12 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D13 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 D14 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D15 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D16 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D17 3.08715 -0.00002 0.00375 0.00060 0.00436 3.09150 D18 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D19 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D20 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D21 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 D22 3.12099 -0.00003 0.00070 -0.00088 -0.00018 3.12080 D23 -0.03822 -0.00004 -0.00072 -0.00055 -0.00127 -0.03949 D24 -1.05220 -0.00002 -0.00197 -0.00059 -0.00256 -1.05475 D25 -0.00141 -0.00001 0.00088 -0.00028 0.00061 -0.00080 D26 3.12257 -0.00002 -0.00054 0.00006 -0.00048 3.12209 D27 2.10860 0.00000 -0.00179 0.00002 -0.00177 2.10683 D28 -0.83639 0.00001 -0.00003 0.00085 0.00081 -0.83558 D29 2.28842 0.00000 -0.00139 0.00116 -0.00024 2.28818 D30 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D31 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D32 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D33 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D34 -1.05219 -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 0.014094 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-1.294483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777485 0.649866 -0.346933 2 6 0 0.495350 0.851436 0.495185 3 1 0 -0.551173 0.836053 -1.393226 4 1 0 -1.497138 1.411375 -0.055188 5 1 0 0.704782 1.917877 0.537082 6 1 0 0.303175 0.542944 1.519154 7 6 0 -1.464804 -0.693943 -0.218704 8 6 0 -1.075032 -1.718643 0.508897 9 1 0 -2.376659 -0.775541 -0.786187 10 1 0 -1.648625 -2.625465 0.544483 11 1 0 -0.169390 -1.708416 1.082304 12 6 0 1.749621 0.164045 -0.003785 13 6 0 1.862563 -0.612314 -1.060121 14 1 0 2.626641 0.370447 0.586477 15 1 0 2.808022 -1.037761 -1.338876 16 1 0 1.026196 -0.870732 -1.678827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539448 0.000000 3 H 1.086560 2.159060 0.000000 4 H 1.087618 2.141600 1.736719 0.000000 5 H 2.141600 1.087618 2.544377 2.335761 0.000000 6 H 2.159060 1.086560 3.049227 2.544377 1.736719 7 C 1.514818 2.596158 2.134271 2.111907 3.478494 8 C 2.535905 3.011909 3.227844 3.208330 4.048803 9 H 2.186798 3.540820 2.509608 2.467898 4.301258 10 H 3.504469 4.085083 4.115972 4.083948 5.116691 11 H 2.823826 2.709138 3.570481 3.576297 3.769806 12 C 2.596158 1.514818 2.770522 3.478494 2.111907 13 C 3.011909 2.535905 2.834581 4.048803 3.208330 14 H 3.540820 2.186798 3.772866 4.301258 2.467898 15 H 4.085083 3.504469 3.846859 5.116691 4.083948 16 H 2.709138 2.823826 2.341533 3.769806 3.576297 6 7 8 9 10 6 H 0.000000 7 C 2.770522 0.000000 8 C 2.834581 1.315802 0.000000 9 H 3.772866 1.077114 2.064199 0.000000 10 H 3.846859 2.084951 1.073593 2.392266 0.000000 11 H 2.341533 2.097588 1.071956 3.038676 1.821639 12 C 2.134271 3.333896 3.433077 4.303622 4.430580 13 C 3.227844 3.433077 3.509309 4.251199 4.353846 14 H 2.509609 4.303622 4.251199 5.313239 5.220647 15 H 4.115972 4.430580 4.353846 5.220646 5.092107 16 H 3.570480 2.892800 3.149643 3.519274 3.895750 11 12 13 14 15 11 H 0.000000 12 C 2.892801 0.000000 13 C 3.149644 1.315802 0.000000 14 H 3.519275 1.077114 2.064199 0.000000 15 H 3.895751 2.084951 1.073593 2.392266 0.000000 16 H 3.123297 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 6 0 0.574835 1.022670 0.511899 3 1 0 -0.164077 0.958207 -1.515759 4 1 0 -1.076109 1.986133 -0.453800 5 1 0 1.076109 1.986133 0.453800 6 1 0 0.164077 0.958207 1.515759 7 6 0 -1.632318 -0.047921 -0.338012 8 6 0 -1.658543 -0.997210 0.572756 9 1 0 -2.442642 0.017860 -1.044569 10 1 0 -2.469228 -1.699413 0.620725 11 1 0 -0.875560 -1.128024 1.293113 12 6 0 1.632318 -0.047921 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 -1.128025 -1.293113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921976 2.5991226 2.1656059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7763720578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687715525 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 0.000033574 0.000000471 0.000001953 2 6 -0.000029281 -0.000015848 -0.000004760 3 1 0.000002665 0.000019631 0.000019379 4 1 -0.000026004 -0.000006125 -0.000002798 5 1 0.000025692 0.000007246 0.000003002 6 1 -0.000013930 0.000020729 -0.000012013 7 6 0.000096141 0.000003830 0.000002122 8 6 0.000008633 -0.000143328 0.000030976 9 1 -0.000014976 -0.000005739 -0.000008370 10 1 -0.000074144 0.000057745 0.000014802 11 1 0.000006757 0.000077119 -0.000027888 12 6 -0.000084780 -0.000044538 -0.000009552 13 6 0.000061735 -0.000108802 -0.000076990 14 1 0.000016527 0.000000184 0.000007356 15 1 0.000033381 0.000088296 0.000011855 16 1 -0.000041989 0.000049128 0.000050925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143328 RMS 0.000045464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081839 RMS 0.000024119 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= 4.6006D+00 1.4145D-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=-1.72503110D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76122 -0.81768 -0.08949 0.19707 -0.05112 Iteration 1 RMS(Cart)= 0.00205997 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 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883 R2 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R3 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R4 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R5 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R6 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R7 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R8 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R9 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R10 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R11 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R12 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R13 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R14 5.90218 -0.00001 0.01129 0.00372 0.01500 5.91718 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 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A2 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A3 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A4 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A5 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A6 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A7 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A8 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A9 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A10 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A11 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A12 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A13 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A14 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A15 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A16 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A17 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A18 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A19 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A20 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A21 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 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 2.13960 -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 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D2 -3.01571 -0.00001 -0.00073 -0.00028 -0.00100 -3.01672 D3 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D4 -0.74553 -0.00001 -0.00082 -0.00011 -0.00093 -0.74646 D5 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D6 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D7 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D8 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D9 1.32261 0.00002 0.00009 -0.00057 -0.00048 1.32213 D10 -0.03093 0.00001 0.00248 0.00092 0.00339 -0.02754 D11 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D12 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D13 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 D14 -2.14431 0.00000 0.00263 0.00078 0.00341 -2.14090 D15 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D16 -0.03093 0.00001 0.00248 0.00092 0.00339 -0.02754 D17 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D18 -2.14431 0.00000 0.00263 0.00078 0.00341 -2.14090 D19 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D20 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D21 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 D22 3.12080 -0.00004 -0.00091 -0.00072 -0.00164 3.11917 D23 -0.03949 -0.00001 -0.00116 -0.00014 -0.00130 -0.04079 D24 -1.05475 -0.00001 -0.00128 -0.00056 -0.00184 -1.05660 D25 -0.00080 -0.00003 0.00000 -0.00034 -0.00035 -0.00115 D26 3.12209 0.00000 -0.00024 0.00024 -0.00001 3.12208 D27 2.10683 0.00000 -0.00037 -0.00018 -0.00055 2.10627 D28 -0.83558 0.00000 0.00068 -0.00007 0.00062 -0.83496 D29 2.28818 0.00002 0.00044 0.00049 0.00093 2.28911 D30 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D31 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 D32 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D33 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 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 2.10628 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 0.007337 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-4.724113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777180 0.649216 -0.347089 2 6 0 0.495428 0.850711 0.495090 3 1 0 -0.550887 0.835918 -1.393250 4 1 0 -1.497187 1.410386 -0.055193 5 1 0 0.705321 1.917108 0.536767 6 1 0 0.302999 0.542684 1.519107 7 6 0 -1.464193 -0.694785 -0.219066 8 6 0 -1.076288 -1.718415 0.511085 9 1 0 -2.374925 -0.777131 -0.788298 10 1 0 -1.650623 -2.624719 0.547041 11 1 0 -0.171757 -1.707037 1.086187 12 6 0 1.749551 0.162946 -0.003777 13 6 0 1.863328 -0.610782 -1.061987 14 1 0 2.626141 0.367611 0.587780 15 1 0 2.809130 -1.035321 -1.340853 16 1 0 1.027182 -0.867165 -1.681807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539284 0.000000 3 H 1.086517 2.158894 0.000000 4 H 1.087655 2.141626 1.736633 0.000000 5 H 2.141626 1.087655 2.544012 2.336285 0.000000 6 H 2.158894 1.086517 3.049087 2.544012 1.736633 7 C 1.514832 2.595899 2.134453 2.111797 3.478514 8 C 2.536060 3.011803 3.229111 3.207369 4.048681 9 H 2.186760 3.540604 2.508985 2.468419 4.301469 10 H 3.504429 4.084954 4.117057 4.082683 5.116519 11 H 2.823605 2.708617 3.571830 3.574610 3.769025 12 C 2.595898 1.514832 2.770477 3.478514 2.111797 13 C 3.011803 2.536060 2.833922 4.048681 3.207370 14 H 3.540604 2.186760 3.773235 4.301469 2.468419 15 H 4.084953 3.504429 3.846296 5.116519 4.082683 16 H 2.708617 2.823605 2.339671 3.769025 3.574610 6 7 8 9 10 6 H 0.000000 7 C 2.770477 0.000000 8 C 2.833921 1.315830 0.000000 9 H 3.773235 1.077144 2.064187 0.000000 10 H 3.846296 2.084783 1.073564 2.391929 0.000000 11 H 2.339671 2.097315 1.071937 3.038481 1.822049 12 C 2.134453 3.333197 3.433653 4.302385 4.431214 13 C 3.229110 3.433652 3.513225 4.250337 4.358069 14 H 2.508986 4.302385 4.250338 5.311750 5.219809 15 H 4.117057 4.431214 4.358069 5.219808 5.097031 16 H 3.571829 2.894180 3.155628 3.518636 3.902230 11 12 13 14 15 11 H 0.000000 12 C 2.894181 0.000000 13 C 3.155629 1.315830 0.000000 14 H 3.518637 1.077144 2.064187 0.000000 15 H 3.902231 2.084783 1.073564 2.391929 0.000000 16 H 3.131235 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 -0.574265 1.022124 -0.512414 2 6 0 0.574266 1.022124 0.512414 3 1 0 -0.162521 0.958177 -1.515856 4 1 0 -1.076045 1.985385 -0.454625 5 1 0 1.076045 1.985385 0.454625 6 1 0 0.162521 0.958177 1.515856 7 6 0 -1.631638 -0.048765 -0.339570 8 6 0 -1.660465 -0.996104 0.573188 9 1 0 -2.440259 0.015705 -1.048241 10 1 0 -2.471795 -1.697555 0.620612 11 1 0 -0.879063 -1.125239 1.295534 12 6 0 1.631638 -0.048765 0.339570 13 6 0 1.660464 -0.996104 -0.573188 14 1 0 2.440259 0.015706 1.048240 15 1 0 2.471795 -1.697555 -0.620612 16 1 0 0.879062 -1.125240 -1.295533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938319 2.5967568 2.1657192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7671400613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716133 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 -0.000000376 -0.000010256 -0.000023567 2 6 0.000007636 -0.000015757 0.000018819 3 1 -0.000003156 0.000003700 -0.000004998 4 1 -0.000006289 -0.000012886 0.000003184 5 1 0.000011589 -0.000006101 -0.000006650 6 1 0.000001313 0.000002904 0.000006203 7 6 0.000000732 0.000014245 0.000017073 8 6 0.000013428 0.000004069 -0.000051403 9 1 -0.000001529 -0.000003728 -0.000001377 10 1 -0.000008683 0.000009359 0.000022148 11 1 -0.000001495 -0.000001919 0.000013521 12 6 -0.000009351 0.000016634 -0.000011437 13 6 -0.000008881 -0.000020381 0.000048432 14 1 0.000003314 -0.000002666 0.000000210 15 1 0.000000733 0.000019123 -0.000016949 16 1 0.000001015 0.000003661 -0.000013210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051403 RMS 0.000014606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019304 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 0.04014 Eigenvalues --- 0.04092 0.05079 0.05126 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 0.33538 Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48652 Eigenvalues --- 0.51160 0.70040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13144737D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08646 -0.06213 -0.09242 0.09761 -0.02951 Iteration 1 RMS(Cart)= 0.00016254 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 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888 R2 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R3 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R4 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R5 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R6 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R7 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R8 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R9 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R10 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R11 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R12 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R13 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R14 5.91718 0.00001 -0.00029 0.00023 -0.00005 5.91712 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 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A2 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A3 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A4 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A5 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A6 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A7 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A8 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A9 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A10 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A11 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A12 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A13 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A14 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A15 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A16 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A17 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A18 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A19 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A20 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A21 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 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 1.75455 D1 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D2 -3.01672 0.00000 0.00001 -0.00011 -0.00010 -3.01682 D3 -0.84730 0.00000 0.00004 0.00006 0.00009 -0.84720 D4 -0.74646 -0.00001 -0.00013 -0.00011 -0.00024 -0.74669 D5 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D6 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D7 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D8 -0.84730 0.00000 0.00004 0.00006 0.00009 -0.84720 D9 1.32213 0.00001 0.00007 0.00022 0.00028 1.32241 D10 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D11 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D12 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D13 -1.01803 0.00000 -0.00016 0.00014 -0.00003 -1.01806 D14 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D15 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D16 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D17 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D18 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D19 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D20 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D21 -1.01803 0.00000 -0.00016 0.00014 -0.00003 -1.01806 D22 3.11917 -0.00001 -0.00021 -0.00016 -0.00037 3.11880 D23 -0.04079 0.00000 -0.00005 0.00006 0.00000 -0.04079 D24 -1.05660 0.00000 -0.00001 0.00013 0.00011 -1.05648 D25 -0.00115 -0.00001 -0.00012 -0.00020 -0.00032 -0.00147 D26 3.12208 0.00000 0.00003 0.00002 0.00004 3.12212 D27 2.10627 0.00000 0.00007 0.00009 0.00016 2.10643 D28 -0.83496 0.00000 0.00006 0.00006 0.00011 -0.83485 D29 2.28911 0.00002 0.00020 0.00026 0.00047 2.28957 D30 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D31 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 D32 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D33 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 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 2.10628 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 2.28958 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.588641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3158 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(8,16) 3.1556 -DE/DX = 0.0 ! ! R13 R(11,13) 3.1556 -DE/DX = 0.0 ! ! R14 R(11,16) 3.1312 -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) 109.3974 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9902 -DE/DX = 0.0 ! ! A3 A(2,1,7) 116.414 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.0229 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.1649 -DE/DX = 0.0 ! ! A6 A(4,1,7) 107.3375 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.9902 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3974 -DE/DX = 0.0 ! ! A9 A(1,2,12) 116.414 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.0229 -DE/DX = 0.0 ! ! A11 A(5,2,12) 107.3375 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.1649 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.114 -DE/DX = 0.0 ! ! A14 A(1,7,9) 113.9929 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8832 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1719 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5618 -DE/DX = 0.0 ! ! A18 A(7,8,16) 66.4873 -DE/DX = 0.0 ! ! A19 A(10,8,11) 116.2586 -DE/DX = 0.0 ! ! A20 A(10,8,16) 127.4167 -DE/DX = 0.0 ! ! A21 A(8,11,13) 100.5244 -DE/DX = 0.0 ! ! A22 A(2,12,13) 127.114 -DE/DX = 0.0 ! ! A23 A(2,12,14) 113.9929 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.8832 -DE/DX = 0.0 ! ! A25 A(11,13,12) 66.4873 -DE/DX = 0.0 ! ! A26 A(11,13,15) 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(8,16,13) 100.5244 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 72.193 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -172.8452 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -48.5465 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -42.7687 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 72.193 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -163.5083 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -163.5083 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -48.5465 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 75.7522 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -1.5779 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 177.2535 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 122.8397 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -58.3289 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -122.6646 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 56.1669 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -1.578 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 177.2535 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -122.6646 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 56.1668 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 122.8397 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -58.3289 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 178.715 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -2.3373 -DE/DX = 0.0 ! ! D24 D(1,7,8,16) -60.5386 -DE/DX = 0.0 ! ! D25 D(9,7,8,10) -0.0657 -DE/DX = 0.0 ! ! D26 D(9,7,8,11) 178.882 -DE/DX = 0.0 ! ! D27 D(9,7,8,16) 120.6807 -DE/DX = 0.0 ! ! D28 D(7,8,11,13) -47.8398 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 131.1563 -DE/DX = 0.0 ! ! D30 D(7,8,16,13) 119.039 -DE/DX = 0.0 ! ! D31 D(10,8,16,13) -128.7592 -DE/DX = 0.0 ! ! D32 D(8,11,13,12) 119.039 -DE/DX = 0.0 ! ! D33 D(8,11,13,15) -128.7592 -DE/DX = 0.0 ! ! D34 D(2,12,13,11) -60.5386 -DE/DX = 0.0 ! ! D35 D(2,12,13,15) 178.715 -DE/DX = 0.0 ! ! D36 D(2,12,13,16) -2.3373 -DE/DX = 0.0 ! ! D37 D(14,12,13,11) 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(12,13,16,8) -47.8398 -DE/DX = 0.0 ! ! D41 D(15,13,16,8) 131.1563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777180 0.649216 -0.347089 2 6 0 0.495428 0.850711 0.495090 3 1 0 -0.550887 0.835918 -1.393250 4 1 0 -1.497187 1.410386 -0.055193 5 1 0 0.705321 1.917108 0.536767 6 1 0 0.302999 0.542684 1.519107 7 6 0 -1.464193 -0.694785 -0.219066 8 6 0 -1.076288 -1.718415 0.511085 9 1 0 -2.374925 -0.777131 -0.788298 10 1 0 -1.650623 -2.624719 0.547041 11 1 0 -0.171757 -1.707037 1.086187 12 6 0 1.749551 0.162946 -0.003777 13 6 0 1.863328 -0.610782 -1.061987 14 1 0 2.626141 0.367611 0.587780 15 1 0 2.809130 -1.035321 -1.340853 16 1 0 1.027182 -0.867165 -1.681807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539284 0.000000 3 H 1.086517 2.158894 0.000000 4 H 1.087655 2.141626 1.736633 0.000000 5 H 2.141626 1.087655 2.544012 2.336285 0.000000 6 H 2.158894 1.086517 3.049087 2.544012 1.736633 7 C 1.514832 2.595899 2.134453 2.111797 3.478514 8 C 2.536060 3.011803 3.229111 3.207369 4.048681 9 H 2.186760 3.540604 2.508985 2.468419 4.301469 10 H 3.504429 4.084954 4.117057 4.082683 5.116519 11 H 2.823605 2.708617 3.571830 3.574610 3.769025 12 C 2.595898 1.514832 2.770477 3.478514 2.111797 13 C 3.011803 2.536060 2.833922 4.048681 3.207370 14 H 3.540604 2.186760 3.773235 4.301469 2.468419 15 H 4.084953 3.504429 3.846296 5.116519 4.082683 16 H 2.708617 2.823605 2.339671 3.769025 3.574610 6 7 8 9 10 6 H 0.000000 7 C 2.770477 0.000000 8 C 2.833921 1.315830 0.000000 9 H 3.773235 1.077144 2.064187 0.000000 10 H 3.846296 2.084783 1.073564 2.391929 0.000000 11 H 2.339671 2.097315 1.071937 3.038481 1.822049 12 C 2.134453 3.333197 3.433653 4.302385 4.431214 13 C 3.229110 3.433652 3.513225 4.250337 4.358069 14 H 2.508986 4.302385 4.250338 5.311750 5.219809 15 H 4.117057 4.431214 4.358069 5.219808 5.097031 16 H 3.571829 2.894180 3.155628 3.518636 3.902230 11 12 13 14 15 11 H 0.000000 12 C 2.894181 0.000000 13 C 3.155629 1.315830 0.000000 14 H 3.518637 1.077144 2.064187 0.000000 15 H 3.902231 2.084783 1.073564 2.391929 0.000000 16 H 3.131235 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 -0.574265 1.022124 -0.512414 2 6 0 0.574266 1.022124 0.512414 3 1 0 -0.162521 0.958177 -1.515856 4 1 0 -1.076045 1.985385 -0.454625 5 1 0 1.076045 1.985385 0.454625 6 1 0 0.162521 0.958177 1.515856 7 6 0 -1.631638 -0.048765 -0.339570 8 6 0 -1.660465 -0.996104 0.573188 9 1 0 -2.440259 0.015705 -1.048241 10 1 0 -2.471795 -1.697555 0.620612 11 1 0 -0.879063 -1.125239 1.295534 12 6 0 1.631638 -0.048765 0.339570 13 6 0 1.660464 -0.996104 -0.573188 14 1 0 2.440259 0.015706 1.048240 15 1 0 2.471795 -1.697555 -0.620612 16 1 0 0.879062 -1.125240 -1.295533 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938319 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 0.257366 0.382910 0.390265 -0.041963 -0.042183 2 C 0.257366 5.429615 -0.042183 -0.041963 0.390265 0.382910 3 H 0.382910 -0.042183 0.509692 -0.028480 -0.001064 0.003380 4 H 0.390265 -0.041963 -0.028480 0.506681 -0.003291 -0.001064 5 H -0.041963 0.390265 -0.001064 -0.003291 0.506681 -0.028480 6 H -0.042183 0.382910 0.003380 -0.001064 -0.028480 0.509692 7 C 0.268278 -0.072123 -0.048622 -0.050645 0.003273 -0.002280 8 C -0.069806 -0.003158 0.000874 0.001055 -0.000034 0.002151 9 H -0.042425 0.002273 -0.000361 -0.000820 -0.000028 0.000023 10 H 0.002537 0.000014 -0.000053 -0.000058 0.000000 -0.000044 11 H -0.002900 -0.001317 0.000042 0.000025 0.000093 0.000036 12 C -0.072123 0.268278 -0.002280 0.003273 -0.050645 -0.048622 13 C -0.003158 -0.069806 0.002151 -0.000034 0.001055 0.000874 14 H 0.002273 -0.042425 0.000023 -0.000028 -0.000820 -0.000361 15 H 0.000014 0.002537 -0.000044 0.000000 -0.000058 -0.000053 16 H -0.001317 -0.002900 0.000036 0.000093 0.000025 0.000042 7 8 9 10 11 12 1 C 0.268278 -0.069806 -0.042425 0.002537 -0.002900 -0.072123 2 C -0.072123 -0.003158 0.002273 0.000014 -0.001317 0.268278 3 H -0.048622 0.000874 -0.000361 -0.000053 0.000042 -0.002280 4 H -0.050645 0.001055 -0.000820 -0.000058 0.000025 0.003273 5 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.050645 6 H -0.002280 0.002151 0.000023 -0.000044 0.000036 -0.048622 7 C 5.255864 0.548272 0.403810 -0.052361 -0.049629 0.003951 8 C 0.548272 5.202869 -0.044975 0.397006 0.396639 -0.001534 9 H 0.403810 -0.044975 0.465896 -0.002728 0.002265 -0.000068 10 H -0.052361 0.397006 -0.002728 0.468714 -0.021464 0.000007 11 H -0.049629 0.396639 0.002265 -0.021464 0.455047 0.001307 12 C 0.003951 -0.001534 -0.000068 0.000007 0.001307 5.255864 13 C -0.001534 -0.002603 0.000024 0.000034 0.001271 0.548272 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403810 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052361 16 H 0.001307 0.001271 0.000027 0.000010 0.000022 -0.049629 13 14 15 16 1 C -0.003158 0.002273 0.000014 -0.001317 2 C -0.069806 -0.042425 0.002537 -0.002900 3 H 0.002151 0.000023 -0.000044 0.000036 4 H -0.000034 -0.000028 0.000000 0.000093 5 H 0.001055 -0.000820 -0.000058 0.000025 6 H 0.000874 -0.000361 -0.000053 0.000042 7 C -0.001534 -0.000068 0.000007 0.001307 8 C -0.002603 0.000024 0.000034 0.001271 9 H 0.000024 0.000000 0.000000 0.000027 10 H 0.000034 0.000000 0.000000 0.000010 11 H 0.001271 0.000027 0.000010 0.000022 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 C -0.457384 3 H 0.223980 4 H 0.224990 5 H 0.224990 6 H 0.223980 7 C -0.207499 8 C -0.428086 9 H 0.217088 10 H 0.208384 11 H 0.218526 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 2 C -0.008413 7 C 0.009589 8 C -0.001176 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= 2.237671400613D+02 E-N=-9.857920108696D+02 KE= 2.312699906738D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Gauche 4 optimisation||0,1|C,-0.7771797327,0.6 492159033,-0.3470889998|C,0.4954275579,0.8507114494,0.4950898446|H,-0. 5508871871,0.8359180344,-1.3932503534|H,-1.497187318,1.4103858317,-0.0 551931144|H,0.7053213828,1.917107905,0.5367667812|H,0.3029994883,0.542 6844459,1.5191066343|C,-1.4641929516,-0.6947846889,-0.2190657845|C,-1. 0762883115,-1.7184145704,0.5110851413|H,-2.3749248302,-0.7771307561,-0 .7882977188|H,-1.6506226976,-2.6247187423,0.5470413802|H,-0.1717568083 ,-1.7070367102,1.0861869278|C,1.7495509721,0.162946442,-0.003777336|C, 1.8633279382,-0.6107820206,-1.0619869508|H,2.6261414544,0.3676108262,0 .5877799636|H,2.8091296463,-1.0353207016,-1.3408527357|H,1.0271822971, -0.8671649078,-1.6818071196||Version=IA32W-G09RevB.01|State=1-A|HF=-23 1.6877161|RMSD=2.353e-009|RMSF=1.461e-005|Dipole=-0.0473953,0.1698013, 0.0309926|Quadrupole=0.4539049,-0.0597223,-0.3941826,-0.1608466,1.4603 607,0.4932939|PG=C01 [X(C6H10)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:00:23 2011.