Entering Link 1 = C:\G09W\l1.exe PID= 1784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\hxdn_gauche.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; ----------- hxdn gauche ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.7856 2.40288 0.7418 H -1.83196 1.37781 0.43852 H -2.76444 2.73912 1.01333 C -1.25328 3.25907 -0.42232 H -0.27444 2.92283 -0.69385 H -1.90862 3.16511 -1.26292 C -0.8424 2.5381 1.95163 C -0.14782 3.6857 2.14439 H -0.73547 1.72597 2.64004 H 0.50752 3.77965 2.98498 H -0.25476 4.49783 1.45598 C -1.18655 4.7344 0.01418 C -0.96544 5.04708 1.31415 H -1.31477 5.51259 -0.70892 H -0.91907 6.07215 1.61743 H -0.83722 4.26889 2.03725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 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(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 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) 97.9189 estimate D2E/DX2 ! ! A19 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A20 A(10,8,16) 120.0388 estimate D2E/DX2 ! ! A21 A(8,11,13) 129.562 estimate D2E/DX2 ! ! A22 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(4,12,14) 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) 129.5622 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -30.0 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) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(1,7,8,16) 48.402 estimate D2E/DX2 ! ! D25 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D26 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D27 D(9,7,8,16) -131.598 estimate D2E/DX2 ! ! D28 D(7,8,11,13) 69.8752 estimate D2E/DX2 ! ! D29 D(10,8,11,13) -110.1249 estimate D2E/DX2 ! ! D30 D(7,8,16,13) -119.0336 estimate D2E/DX2 ! ! D31 D(10,8,16,13) 109.3936 estimate D2E/DX2 ! ! D32 D(8,11,13,12) -119.0337 estimate D2E/DX2 ! ! D33 D(8,11,13,15) 109.3936 estimate D2E/DX2 ! ! D34 D(4,12,13,11) 48.4021 estimate D2E/DX2 ! ! D35 D(4,12,13,15) -180.0 estimate D2E/DX2 ! ! D36 D(4,12,13,16) 0.0001 estimate D2E/DX2 ! ! D37 D(14,12,13,11) -131.5979 estimate D2E/DX2 ! ! D38 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D39 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! ! D40 D(12,13,16,8) 69.875 estimate D2E/DX2 ! ! D41 D(15,13,16,8) -110.1249 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 -1.785601 2.402882 0.741801 2 1 0 -1.831965 1.377812 0.438515 3 1 0 -2.764436 2.739118 1.013329 4 6 0 -1.253279 3.259065 -0.422322 5 1 0 -0.274444 2.922829 -0.693850 6 1 0 -1.908618 3.165113 -1.262919 7 6 0 -0.842402 2.538103 1.951633 8 6 0 -0.147824 3.685698 2.144386 9 1 0 -0.735469 1.725971 2.640041 10 1 0 0.507516 3.779650 2.984982 11 1 0 -0.254757 4.497830 1.455977 12 6 0 -1.186550 4.734399 0.014183 13 6 0 -0.965437 5.047080 1.314147 14 1 0 -1.314766 5.512592 -0.708920 15 1 0 -0.919073 6.072150 1.617433 16 1 0 -0.837218 4.268888 2.037249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 3.327561 3.003658 2.827019 2.941697 9 H 2.272510 2.483995 2.790944 3.463607 3.572092 10 H 3.490808 4.210284 3.959267 3.870547 3.857384 11 H 2.691159 3.641061 3.096368 2.461624 2.665102 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 C 2.827019 3.870547 2.941697 2.509019 3.003658 14 H 3.463607 4.322095 3.572092 2.272510 2.790944 15 H 3.870547 4.925447 3.857384 3.490808 3.959267 16 H 2.461624 3.450187 2.665104 2.691159 3.096367 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 3.870547 1.355200 0.000000 9 H 4.322095 1.070000 2.105120 0.000000 10 H 4.925447 2.105120 1.070000 2.425200 0.000000 11 H 3.450187 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 2.591620 4.018613 3.550642 13 C 3.327561 2.591620 1.791968 3.583385 2.562745 14 H 2.483995 4.018613 3.583385 5.088185 4.468637 15 H 4.210284 3.550642 2.562745 4.468637 3.026699 16 H 3.641062 1.732909 0.909315 2.615366 1.716352 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 1.716353 2.105120 1.070000 2.425200 0.000000 16 H 0.854139 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668988 1.216595 -0.381255 2 1 0 1.228613 2.090246 -0.119621 3 1 0 0.479368 1.216595 -1.434320 4 6 0 -0.668988 1.216595 0.381255 5 1 0 -0.479368 1.216595 1.434320 6 1 0 -1.228613 2.090246 0.119621 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 -0.016096 10 1 0 1.388138 -2.054538 0.602743 11 1 0 -0.241099 -1.207384 0.352506 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 0.016095 15 1 0 -1.388138 -2.054538 -0.602743 16 1 0 0.241099 -1.207385 -0.352504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373041 2.6292970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857667783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.009837864 A.U. after 16 cycles Convg = 0.5881D-08 -V/T = 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473727 0.377190 0.391505 0.210389 -0.054040 -0.033481 2 H 0.377190 0.502183 -0.025563 -0.033481 0.000467 -0.003746 3 H 0.391505 -0.025563 0.503203 -0.054040 0.002980 0.000467 4 C 0.210389 -0.033481 -0.054040 5.473728 0.391505 0.377189 5 H -0.054040 0.000467 0.002980 0.391505 0.503203 -0.025563 6 H -0.033481 -0.003746 0.000467 0.377189 -0.025563 0.502183 7 C 0.309623 -0.040888 -0.057976 -0.103940 -0.007446 0.004551 8 C -0.131918 0.004917 -0.004262 0.030684 0.011675 -0.001362 9 H -0.025382 -0.000976 0.000319 0.002461 0.000196 -0.000044 10 H 0.002787 -0.000079 0.000050 -0.000568 -0.000124 0.000008 11 H -0.013654 0.000388 -0.000915 0.020809 0.004336 -0.000690 12 C -0.103940 0.004551 -0.007446 0.309623 -0.057976 -0.040888 13 C 0.030684 -0.001362 0.011675 -0.131918 -0.004262 0.004917 14 H 0.002461 -0.000044 0.000196 -0.025382 0.000319 -0.000976 15 H -0.000568 0.000008 -0.000124 0.002787 0.000050 -0.000079 16 H 0.020809 -0.000690 0.004336 -0.013654 -0.000915 0.000388 7 8 9 10 11 12 1 C 0.309623 -0.131918 -0.025382 0.002787 -0.013654 -0.103940 2 H -0.040888 0.004917 -0.000976 -0.000079 0.000388 0.004551 3 H -0.057976 -0.004262 0.000319 0.000050 -0.000915 -0.007446 4 C -0.103940 0.030684 0.002461 -0.000568 0.020809 0.309623 5 H -0.007446 0.011675 0.000196 -0.000124 0.004336 -0.057976 6 H 0.004551 -0.001362 -0.000044 0.000008 -0.000690 -0.040888 7 C 5.484743 0.526017 0.412172 -0.028927 -0.005553 0.023437 8 C 0.526017 6.670535 -0.041535 0.337461 0.656750 -0.108051 9 H 0.412172 -0.041535 0.422575 -0.003487 0.002209 -0.000165 10 H -0.028927 0.337461 -0.003487 0.400725 -0.033573 0.002212 11 H -0.005553 0.656750 0.002209 -0.033573 0.989372 -0.146138 12 C 0.023437 -0.108051 -0.000165 0.002212 -0.146138 5.484743 13 C -0.108051 -0.797760 -0.000621 0.025018 -0.481884 0.526017 14 H -0.000165 -0.000621 0.000000 0.000002 -0.002575 0.412172 15 H 0.002212 0.025018 0.000002 -0.001514 0.021145 -0.028927 16 H -0.146138 -0.481887 -0.002575 0.021145 -0.459111 -0.005553 13 14 15 16 1 C 0.030684 0.002461 -0.000568 0.020809 2 H -0.001362 -0.000044 0.000008 -0.000690 3 H 0.011675 0.000196 -0.000124 0.004336 4 C -0.131918 -0.025382 0.002787 -0.013654 5 H -0.004262 0.000319 0.000050 -0.000915 6 H 0.004917 -0.000976 -0.000079 0.000388 7 C -0.108051 -0.000165 0.002212 -0.146138 8 C -0.797760 -0.000621 0.025018 -0.481887 9 H -0.000621 0.000000 0.000002 -0.002575 10 H 0.025018 0.000002 -0.001514 0.021145 11 H -0.481884 -0.002575 0.021145 -0.459111 12 C 0.526017 0.412172 -0.028927 -0.005553 13 C 6.670530 -0.041535 0.337461 0.656749 14 H -0.041535 0.422575 -0.003487 0.002209 15 H 0.337461 -0.003487 0.400725 -0.033573 16 H 0.656749 0.002209 -0.033573 0.989376 Mulliken atomic charges: 1 1 C -0.456191 2 H 0.217125 3 H 0.235596 4 C -0.456191 5 H 0.235596 6 H 0.217125 7 C -0.263671 8 C -0.695660 9 H 0.234849 10 H 0.278866 11 H 0.449083 12 C -0.263671 13 C -0.695658 14 H 0.234850 15 H 0.278866 16 H 0.449085 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003469 4 C -0.003469 7 C -0.028822 8 C 0.032291 12 C -0.028822 13 C 0.032291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= -0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= -1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2872 YYYY= -294.5711 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= 3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= 5.9512 ZZXY= 0.0000 N-N= 2.432857667783D+02 E-N=-1.024390563828D+03 KE= 2.328571947706D+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 0.031330569 -0.005179617 0.020575841 2 1 -0.004733069 -0.012220207 0.000474172 3 1 -0.011654185 0.004990383 0.001368571 4 6 -0.013070183 0.034299921 0.009191419 5 1 0.011181668 -0.005743903 -0.002138847 6 1 -0.002830127 0.000158998 -0.012803337 7 6 0.002312987 -0.031464600 -0.027001805 8 6 0.327280981 -0.341730388 0.104959812 9 1 -0.007542217 0.004365937 0.006880998 10 1 -0.002742645 0.013488049 0.004119986 11 1 0.405920065 -0.158202048 -0.050907582 12 6 -0.031949582 -0.015797644 -0.021310206 13 6 -0.342304810 0.317766885 -0.129453442 14 1 0.010973357 0.001105724 -0.001287786 15 1 0.010962344 -0.000379879 0.009279387 16 1 -0.383135154 0.194542389 0.088052818 ------------------------------------------------------------------- Cartesian Forces: Max 0.405920065 RMS 0.134027350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395529108 RMS 0.064232539 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859 Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225 Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672 Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691 Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044 Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060 Eigenvalues --- 0.52311 0.63744 RFO step: Lambda=-3.77428845D-01 EMin= 5.75365857D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03110701 RMS(Int)= 0.00099301 Iteration 2 RMS(Cart)= 0.00061704 RMS(Int)= 0.00052092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R2 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R3 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701 R4 2.91018 0.01797 0.00000 0.00217 0.00214 2.91231 R5 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R6 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R7 2.91018 0.01797 0.00000 0.00217 0.00214 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 0.39553 0.00000 0.19273 0.19220 1.91055 R13 1.71836 0.39553 0.00000 0.19273 0.19220 1.91056 R14 1.61409 0.13864 0.00000 0.08382 0.08727 1.70136 R15 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R16 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R17 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R18 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 A1 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A2 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A3 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A4 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A5 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A6 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A7 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A8 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 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 0.01301 0.00000 0.00434 0.00414 1.91477 A12 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 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 1.70901 -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 -0.00169 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 2.26129 -0.00038 0.00000 -0.00308 -0.00170 2.25959 D1 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376 D2 1.04720 -0.01385 0.00000 -0.01151 -0.01162 1.03558 D3 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878 D4 -3.14159 -0.00226 0.00000 -0.00156 -0.00150 3.14009 D5 -1.04720 -0.00805 0.00000 -0.00653 -0.00656 -1.05376 D6 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945 D7 1.04720 -0.01684 0.00000 -0.00801 -0.00775 1.03945 D8 3.14159 -0.02264 0.00000 -0.01298 -0.01281 3.12878 D9 -1.04720 -0.03142 0.00000 -0.01446 -0.01401 -1.06120 D10 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543 D11 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280 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 0.52360 -0.03167 0.00000 -0.01683 -0.01645 0.50715 D15 -2.61799 -0.03475 0.00000 -0.02332 -0.02308 -2.64107 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 -1.57080 -0.01829 0.00000 -0.00956 -0.00942 -1.58022 D19 1.57080 -0.02136 0.00000 -0.01605 -0.01605 1.55474 D20 2.61799 -0.01032 0.00000 -0.00276 -0.00257 2.61543 D21 -0.52360 -0.01340 0.00000 -0.00924 -0.00920 -0.53280 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 0.84477 -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 -2.06131 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 -0.01405 D37 -2.29682 -0.02161 0.00000 -0.00702 -0.00757 -2.30439 D38 0.00000 -0.01475 0.00000 -0.00698 -0.00689 -0.00689 D39 -3.14159 -0.01381 0.00000 -0.00818 -0.00743 3.13416 D40 1.21955 -0.01386 0.00000 -0.00467 -0.00504 1.21451 D41 -1.92204 -0.01292 0.00000 -0.00587 -0.00557 -1.92761 Item Value Threshold Converged? Maximum Force 0.395529 0.000450 NO RMS Force 0.064233 0.000300 NO Maximum Displacement 0.088854 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.579151D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775001 2.397495 0.748458 2 1 0 -1.823163 1.368206 0.445303 3 1 0 -2.757389 2.737653 1.019495 4 6 0 -1.259730 3.271067 -0.422216 5 1 0 -0.276729 2.931888 -0.692253 6 1 0 -1.915953 3.177058 -1.267316 7 6 0 -0.833358 2.507361 1.963496 8 6 0 -0.118984 3.645120 2.171938 9 1 0 -0.745535 1.689643 2.648180 10 1 0 0.529635 3.739511 3.018886 11 1 0 -0.208939 4.475340 1.462619 12 6 0 -1.202252 4.754524 -0.008534 13 6 0 -0.991359 5.092311 1.291350 14 1 0 -1.322354 5.520766 -0.745837 15 1 0 -0.936878 6.119170 1.590562 16 1 0 -0.876333 4.302067 2.041533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074085 0.000000 3 H 1.074362 1.754383 0.000000 4 C 1.548906 2.165855 2.146169 0.000000 5 H 2.146169 2.476003 3.020179 1.074362 0.000000 6 H 2.165855 2.492714 2.476003 1.074085 1.754383 7 C 1.541130 2.140630 2.155474 2.540997 2.746464 8 C 2.515007 3.327136 3.018742 2.858471 2.955872 9 H 2.273719 2.473311 2.792579 3.491794 3.594640 10 H 3.502456 4.216879 3.975652 3.906719 3.882658 11 H 2.698151 3.646222 3.116169 2.471243 2.651474 12 C 2.540997 3.472557 2.746464 1.541130 2.155474 13 C 2.858471 3.908535 2.955872 2.515007 3.018742 14 H 3.491795 4.348952 3.594641 2.273719 2.792578 15 H 3.906719 4.966767 3.882658 3.502456 3.975652 16 H 2.471243 3.471596 2.651476 2.698151 3.116168 6 7 8 9 10 6 H 0.000000 7 C 3.472557 0.000000 8 C 3.908535 1.359513 0.000000 9 H 4.348952 1.070125 2.107905 0.000000 10 H 4.966767 2.118912 1.070951 2.442424 0.000000 11 H 3.471596 2.124551 1.095669 3.074670 1.873206 12 C 2.140630 3.012429 2.675576 4.081692 3.632486 13 C 3.327136 2.675576 1.905475 3.671452 2.669807 14 H 2.473311 4.081692 3.671452 5.150686 4.558056 15 H 4.216879 3.632486 2.669807 4.558056 3.139036 16 H 3.646222 1.796916 1.011021 2.685123 1.802341 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 2.685123 1.070125 2.107905 0.000000 15 H 1.802343 2.118912 1.070951 2.442424 0.000000 16 H 0.900322 2.124551 1.095669 3.074670 1.873206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673588 1.211540 -0.382174 2 1 0 1.239665 2.088530 -0.128985 3 1 0 0.466190 1.210777 -1.436328 4 6 0 -0.673587 1.211541 0.382174 5 1 0 -0.466189 1.210777 1.436328 6 1 0 -1.239664 2.088531 0.128985 7 6 0 1.506136 -0.032411 -0.015389 8 6 0 0.885069 -1.184409 0.352647 9 1 0 2.574735 0.007777 -0.055992 10 1 0 1.451062 -2.059799 0.598167 11 1 0 -0.209190 -1.215619 0.398604 12 6 0 -1.506136 -0.032409 0.015389 13 6 0 -0.885070 -1.184408 -0.352647 14 1 0 -2.574734 0.007780 0.055992 15 1 0 -1.451064 -2.059798 -0.598167 16 1 0 0.209189 -1.215620 -0.398602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8625705 4.3158657 2.5580693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.0058801860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.171695802 A.U. after 14 cycles Convg = 0.8021D-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 0.025367654 -0.000810716 0.013077067 2 1 -0.004515365 -0.007683428 -0.001533055 3 1 -0.008442554 0.002454141 0.003817901 4 6 -0.010726239 0.024159725 0.010790671 5 1 0.008989241 -0.001582322 -0.002926729 6 1 -0.001699393 -0.002227395 -0.008597943 7 6 0.015977406 0.002417985 -0.016055731 8 6 0.248905826 -0.295095830 0.085701968 9 1 -0.012078193 0.001924167 0.006990065 10 1 -0.001346971 0.002411489 0.008016860 11 1 0.269750536 -0.121878981 -0.020143714 12 6 -0.018022354 -0.005679114 0.012722259 13 6 -0.275348702 0.252924542 -0.128809204 14 1 0.012847558 -0.000697267 -0.005735914 15 1 0.006368249 0.005596127 0.000168613 16 1 -0.256026698 0.143766876 0.042516885 ------------------------------------------------------------------- Cartesian Forces: Max 0.295095830 RMS 0.101280149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294448445 RMS 0.048500201 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)= 0.04185744 RMS(Int)= 0.02649751 Iteration 2 RMS(Cart)= 0.02340429 RMS(Int)= 0.00272065 Iteration 3 RMS(Cart)= 0.00069020 RMS(Int)= 0.00253526 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00253526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R2 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R3 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179 R4 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R5 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R6 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 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 1.91055 0.29445 0.38439 0.00000 0.38098 2.29153 R13 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R14 1.70136 0.10009 0.17455 0.00000 0.19030 1.89166 R15 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R16 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R17 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R18 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 A1 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A2 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A3 1.89467 -0.02356 -0.03194 0.00000 -0.03235 1.86232 A4 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A5 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A6 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A7 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A8 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 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 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A12 1.89467 -0.02356 -0.03194 0.00000 -0.03235 1.86232 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 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322 D1 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701 D2 1.03558 -0.01220 -0.02324 0.00000 -0.02390 1.01168 D3 3.12878 -0.01862 -0.02562 0.00000 -0.02467 3.10411 D4 3.14009 -0.00324 -0.00300 0.00000 -0.00262 3.13748 D5 -1.05376 -0.00772 -0.01312 0.00000 -0.01326 -1.06701 D6 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542 D7 1.03945 -0.01414 -0.01550 0.00000 -0.01403 1.02542 D8 3.12878 -0.01862 -0.02563 0.00000 -0.02467 3.10411 D9 -1.06120 -0.02504 -0.02801 0.00000 -0.02544 -1.08664 D10 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140 D11 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086 D12 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823 D13 1.55474 -0.01874 -0.03210 0.00000 -0.03205 1.52269 D14 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47662 D15 -2.64107 -0.02679 -0.04616 0.00000 -0.04457 -2.68565 D16 0.50715 -0.02388 -0.03290 0.00000 -0.03053 0.47661 D17 -2.64107 -0.02679 -0.04616 0.00000 -0.04458 -2.68565 D18 -1.58022 -0.01584 -0.01884 0.00000 -0.01801 -1.59823 D19 1.55474 -0.01874 -0.03210 0.00000 -0.03206 1.52269 D20 2.61543 -0.00930 -0.00514 0.00000 -0.00402 2.61140 D21 -0.53280 -0.01220 -0.01840 0.00000 -0.01807 -0.55086 D22 3.12808 -0.01363 -0.02703 0.00000 -0.02719 3.10089 D23 -0.01405 -0.00243 -0.02810 0.00000 -0.02477 -0.03882 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 -2.32218 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 -2.06131 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 -0.01405 -0.00243 -0.02810 0.00000 -0.02477 -0.03882 D37 -2.30439 -0.02379 -0.01514 0.00000 -0.01779 -2.32218 D38 -0.00689 -0.01070 -0.01378 0.00000 -0.01322 -0.02011 D39 3.13416 0.00050 -0.01486 0.00000 -0.01080 3.12337 D40 1.21451 -0.01728 -0.01007 0.00000 -0.01191 1.20261 D41 -1.92761 -0.00622 -0.01114 0.00000 -0.00956 -1.93718 Item Value Threshold Converged? Maximum Force 0.294448 0.000450 NO RMS Force 0.048500 0.000300 NO Maximum Displacement 0.178153 0.001800 NO RMS Displacement 0.062997 0.001200 NO Predicted change in Energy=-1.856078D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752121 2.387066 0.762403 2 1 0 -1.802836 1.349690 0.458172 3 1 0 -2.741724 2.733954 1.033383 4 6 0 -1.273262 3.296404 -0.420922 5 1 0 -0.281941 2.952255 -0.689102 6 1 0 -1.932480 3.201632 -1.273991 7 6 0 -0.815469 2.444704 1.987663 8 6 0 -0.064721 3.562185 2.229539 9 1 0 -0.765071 1.615935 2.663164 10 1 0 0.570828 3.657934 3.088563 11 1 0 -0.122861 4.427805 1.481798 12 6 0 -1.233893 4.795250 -0.055119 13 6 0 -1.040493 5.183426 1.242110 14 1 0 -1.339154 5.536527 -0.820056 15 1 0 -0.970108 6.213444 1.533865 16 1 0 -0.949014 4.370969 2.044195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082255 0.000000 3 H 1.083087 1.768775 0.000000 4 C 1.567309 2.200670 2.141900 0.000000 5 H 2.141900 2.489493 3.010838 1.083087 0.000000 6 H 2.200670 2.539071 2.489493 1.082255 1.768775 7 C 1.543341 2.124451 2.169049 2.595428 2.776208 8 C 2.526007 3.324743 3.046818 2.925092 2.989593 9 H 2.276357 2.451496 2.795230 3.548777 3.640996 10 H 3.524517 4.228620 4.006309 3.980937 3.936490 11 H 2.708622 3.653070 3.150977 2.494762 2.629708 12 C 2.595429 3.529737 2.776208 1.543341 2.169049 13 C 2.925092 3.986635 2.989594 2.526007 3.046819 14 H 3.548778 4.402098 3.640997 2.276357 2.795230 15 H 3.980938 5.050411 3.936491 3.524517 4.006309 16 H 2.494763 3.517472 2.629709 2.708622 3.150976 6 7 8 9 10 6 H 0.000000 7 C 3.529737 0.000000 8 C 3.986634 1.367804 0.000000 9 H 4.402098 1.070374 2.113388 0.000000 10 H 5.050411 2.146096 1.072852 2.476965 0.000000 11 H 3.517471 2.160623 1.145336 3.116837 1.911962 12 C 2.124451 3.142149 2.847293 4.209144 3.799111 13 C 3.324743 2.847293 2.134378 3.849967 2.886671 14 H 2.451496 4.209144 3.849966 5.275740 4.738612 15 H 4.228620 3.799111 2.886671 4.738613 3.364848 16 H 3.653070 1.931716 1.212625 2.829694 1.977130 11 12 13 14 15 11 H 0.000000 12 C 1.931715 0.000000 13 C 1.212626 1.367804 0.000000 14 H 2.829694 1.070374 2.113388 0.000000 15 H 1.977131 2.146096 1.072852 2.476964 0.000000 16 H 1.001024 2.160623 1.145336 3.116837 1.911962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684281 1.200098 -0.381937 2 1 0 1.261416 2.083996 -0.143367 3 1 0 0.444788 1.197959 -1.438211 4 6 0 -0.684279 1.200098 0.381937 5 1 0 -0.444786 1.197959 1.438211 6 1 0 -1.261413 2.083997 0.143367 7 6 0 1.570658 -0.015092 -0.036177 8 6 0 1.001122 -1.190599 0.369657 9 1 0 2.634593 0.053214 -0.131451 10 1 0 1.577693 -2.069517 0.584321 11 1 0 -0.138023 -1.232104 0.481106 12 6 0 -1.570658 -0.015091 0.036177 13 6 0 -1.001123 -1.190598 -0.369657 14 1 0 -2.634593 0.053217 0.131451 15 1 0 -1.577696 -2.069515 -0.584320 16 1 0 0.138022 -1.232105 -0.481104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8526287 3.9066605 2.4170213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1785149220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.377153653 A.U. after 14 cycles Convg = 0.3388D-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 0.012979064 0.003494614 0.006746018 2 1 -0.004696473 0.000219301 -0.005217535 3 1 -0.002942532 -0.002789436 0.005396379 4 6 -0.003447932 0.011704871 0.008791128 5 1 0.003396045 0.003512655 -0.004657111 6 1 0.000550983 -0.006830214 -0.001540231 7 6 0.026278990 0.036317293 -0.008370066 8 6 0.122198608 -0.166419216 0.022299369 9 1 -0.011293227 -0.000591657 0.003927650 10 1 -0.000162812 -0.004668239 0.006001387 11 1 0.151227293 -0.100132328 0.018589201 12 6 -0.003522779 -0.000027308 0.045466226 13 6 -0.156660538 0.111461219 -0.078478166 14 1 0.009411405 -0.002409310 -0.006995280 15 1 0.000864581 0.005787437 -0.004857353 16 1 -0.144180677 0.111370318 -0.007101617 ------------------------------------------------------------------- Cartesian Forces: Max 0.166419216 RMS 0.057361655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165770146 RMS 0.027391713 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)= 0.05669979 RMS(Int)= 0.06509160 Iteration 2 RMS(Cart)= 0.02998952 RMS(Int)= 0.02971957 Iteration 3 RMS(Cart)= 0.02737477 RMS(Int)= 0.00517524 Iteration 4 RMS(Cart)= 0.00079367 RMS(Int)= 0.00507693 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 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R2 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R3 2.96179 -0.00271 0.05852 0.00000 0.06240 3.02419 R4 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R5 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R6 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 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 2.31864 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 1.89166 0.05497 0.32024 0.00000 0.34788 2.23954 R15 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R16 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R17 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R18 2.16437 0.00331 0.15795 0.00000 0.15426 2.31864 A1 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A2 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A3 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A4 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A5 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A6 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A7 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A8 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 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 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A12 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 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 2.09777 A24 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A25 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66869 A26 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A27 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A28 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A29 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A30 2.26322 0.01253 0.00611 0.00000 0.01963 2.28285 D1 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962 D2 1.01168 -0.00885 -0.04022 0.00000 -0.04197 0.96971 D3 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523 D4 3.13748 -0.00343 -0.00441 0.00000 -0.00325 3.13423 D5 -1.06701 -0.00614 -0.02231 0.00000 -0.02261 -1.08962 D6 1.02542 -0.00778 -0.02361 0.00000 -0.01952 1.00589 D7 1.02542 -0.00778 -0.02361 0.00000 -0.01952 1.00589 D8 3.10411 -0.01049 -0.04151 0.00000 -0.03888 3.06523 D9 -1.08664 -0.01213 -0.04281 0.00000 -0.03580 -1.12244 D10 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771 D11 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011 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 0.47662 -0.01170 -0.05138 0.00000 -0.04425 0.43236 D15 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75545 D16 0.47661 -0.01170 -0.05138 0.00000 -0.04425 0.43236 D17 -2.68565 -0.01355 -0.07501 0.00000 -0.06981 -2.75546 D18 -1.59823 -0.01047 -0.03032 0.00000 -0.02793 -1.62616 D19 1.52269 -0.01233 -0.05394 0.00000 -0.05349 1.46920 D20 2.61140 -0.00761 -0.00677 0.00000 -0.00369 2.60771 D21 -0.55086 -0.00946 -0.03040 0.00000 -0.02924 -0.58011 D22 3.10089 -0.00741 -0.04576 0.00000 -0.04592 3.05498 D23 -0.03882 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 -2.32218 -0.01460 -0.02993 0.00000 -0.03387 -2.35605 D28 1.20261 -0.01214 -0.02004 0.00000 -0.02354 1.17907 D29 -1.93718 -0.00448 -0.01609 0.00000 -0.01280 -1.94998 D30 -2.02706 0.00834 0.05764 0.00000 0.06156 -1.96550 D31 1.91995 0.00346 0.01144 0.00000 0.01037 1.93032 D32 -2.02706 0.00834 0.05764 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 -0.03882 0.00055 -0.04169 0.00000 -0.03416 -0.07298 D37 -2.32218 -0.01460 -0.02993 0.00000 -0.03387 -2.35605 D38 -0.02011 -0.00541 -0.02224 0.00000 -0.02065 -0.04076 D39 3.12337 0.00254 -0.01817 0.00000 -0.00889 3.11447 D40 1.20261 -0.01214 -0.02004 0.00000 -0.02354 1.17907 D41 -1.93718 -0.00448 -0.01609 0.00000 -0.01280 -1.94998 Item Value Threshold Converged? Maximum Force 0.165770 0.000450 NO RMS Force 0.027392 0.000300 NO Maximum Displacement 0.301385 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-6.331121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708548 2.371348 0.788180 2 1 0 -1.760855 1.321413 0.478138 3 1 0 -2.710665 2.726612 1.061392 4 6 0 -1.297312 3.343256 -0.414874 5 1 0 -0.292031 2.993037 -0.682927 6 1 0 -1.964968 3.245049 -1.278481 7 6 0 -0.785759 2.335659 2.029509 8 6 0 0.017220 3.416820 2.333376 9 1 0 -0.796138 1.488286 2.684070 10 1 0 0.632417 3.516222 3.210611 11 1 0 0.005703 4.342375 1.527976 12 6 0 -1.288107 4.865216 -0.136912 13 6 0 -1.116178 5.338767 1.148472 14 1 0 -1.372774 5.561016 -0.946414 15 1 0 -1.020552 6.372931 1.429985 16 1 0 -1.055773 4.491173 2.033565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096004 0.000000 3 H 1.097768 1.793575 0.000000 4 C 1.600331 2.258360 2.134754 0.000000 5 H 2.134754 2.509949 2.993897 1.097768 0.000000 6 H 2.258360 2.612996 2.509949 1.096004 1.793575 7 C 1.547162 2.094340 2.189830 2.692943 2.834294 8 C 2.541440 3.315749 3.087991 3.047340 3.061587 9 H 2.281817 2.413434 2.798562 3.646305 3.722240 10 H 3.557952 4.243978 4.052014 4.110707 4.035835 11 H 2.714941 3.653642 3.194847 2.543767 2.607192 12 C 2.692944 3.627715 2.834295 1.547162 2.189830 13 C 3.047341 4.123601 3.061588 2.541441 3.087991 14 H 3.646306 4.489342 3.722241 2.281817 2.798561 15 H 4.110708 5.193447 4.035837 3.557953 4.052014 16 H 2.543768 3.600538 2.607194 2.714941 3.194846 6 7 8 9 10 6 H 0.000000 7 C 3.627715 0.000000 8 C 4.123601 1.380588 0.000000 9 H 4.489342 1.070794 2.122212 0.000000 10 H 5.193446 2.190880 1.076052 2.535851 0.000000 11 H 3.600537 2.214692 1.226969 3.182032 1.976502 12 C 2.094340 3.368144 3.147071 4.427599 4.088290 13 C 3.315749 3.147072 2.526355 4.157727 3.260625 14 H 2.413434 4.427599 4.157726 5.486352 5.048052 15 H 4.243978 4.088291 3.260625 5.048054 3.750163 16 H 3.653642 2.172364 1.547719 3.083488 2.277269 11 12 13 14 15 11 H 0.000000 12 C 2.172363 0.000000 13 C 1.547720 1.380587 0.000000 14 H 3.083487 1.070794 2.122212 0.000000 15 H 2.277270 2.190880 1.076053 2.535851 0.000000 16 H 1.185113 2.214691 1.226969 3.182032 1.976502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706637 1.176135 -0.375406 2 1 0 1.297332 2.072521 -0.154500 3 1 0 0.423088 1.172196 -1.435915 4 6 0 -0.706636 1.176136 0.375406 5 1 0 -0.423086 1.172196 1.435915 6 1 0 -1.297329 2.072522 0.154501 7 6 0 1.682702 0.015762 -0.067928 8 6 0 1.203731 -1.198043 0.382944 9 1 0 2.732340 0.134099 -0.243582 10 1 0 1.792331 -2.083048 0.550886 11 1 0 -0.003670 -1.258909 0.592545 12 6 0 -1.682701 0.015764 0.067928 13 6 0 -1.203733 -1.198042 -0.382945 14 1 0 -2.732340 0.134102 0.243583 15 1 0 -1.792334 -2.083046 -0.550886 16 1 0 0.003668 -1.258909 -0.592544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8732400 3.3107625 2.1872608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9026209134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.522131667 A.U. after 13 cycles Convg = 0.5154D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006930352 0.006309862 0.002252904 2 1 -0.006300148 0.011998543 -0.010858297 3 1 0.005400635 -0.010768931 0.007166558 4 6 0.009125265 -0.002809644 0.001325047 5 1 -0.005429734 0.010722503 -0.007214054 6 1 0.004730446 -0.014501783 0.008299474 7 6 0.037555908 0.070712832 0.000000882 8 6 0.022001245 -0.049265030 -0.046701018 9 1 -0.009384094 -0.002241434 0.000068346 10 1 -0.000885552 -0.008137674 0.000288486 11 1 0.071499471 -0.095366492 0.053579829 12 6 0.010931617 0.006611630 0.079041213 13 6 -0.064801239 -0.018989700 -0.023069854 14 1 0.005240174 -0.004366938 -0.006823521 15 1 -0.003434318 0.001248702 -0.007330492 16 1 -0.069319323 0.098843552 -0.050025503 ------------------------------------------------------------------- Cartesian Forces: Max 0.098843552 RMS 0.034959324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066718829 RMS 0.018452258 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)= 0.05704075 RMS(Int)= 0.06446748 Iteration 2 RMS(Cart)= 0.03099435 RMS(Int)= 0.02750077 Iteration 3 RMS(Cart)= 0.02678216 RMS(Int)= 0.00424242 Iteration 4 RMS(Cart)= 0.00057195 RMS(Int)= 0.00418656 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418656 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R2 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R3 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138 R4 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R5 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R6 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 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 2.31864 -0.06672 0.15433 0.00000 0.15236 2.47099 R12 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251 R13 2.92477 0.06670 0.63350 0.00000 0.62775 3.55251 R14 2.23954 0.02748 0.34802 0.00000 0.36572 2.60525 R15 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63042 R16 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R17 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R18 2.31864 -0.06672 0.15433 0.00000 0.15236 2.47099 A1 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A2 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A3 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A4 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A5 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A6 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A7 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A8 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 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 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A12 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A13 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A14 2.09778 -0.01520 0.00259 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 2.25148 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 2.09777 -0.01520 0.00259 0.00000 0.00460 2.10237 A24 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A25 1.66869 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A26 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A27 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148 A28 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502 A29 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A30 2.28285 0.00103 0.01964 0.00000 0.02830 2.31115 D1 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251 D2 0.96971 -0.00657 -0.04199 0.00000 -0.04377 0.92594 D3 3.06523 -0.00497 -0.03890 0.00000 -0.03584 3.02939 D4 3.13423 -0.00364 -0.00325 0.00000 -0.00199 3.13223 D5 -1.08962 -0.00511 -0.02262 0.00000 -0.02288 -1.11251 D6 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095 D7 1.00589 -0.00351 -0.01953 0.00000 -0.01495 0.99095 D8 3.06523 -0.00497 -0.03890 0.00000 -0.03584 3.02939 D9 -1.12244 -0.00338 -0.03582 0.00000 -0.02790 -1.15034 D10 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740 D11 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795 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 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39667 D15 -2.75545 -0.00231 -0.06983 0.00000 -0.06324 -2.81869 D16 0.43236 -0.00238 -0.04427 0.00000 -0.03570 0.39666 D17 -2.75546 -0.00231 -0.06984 0.00000 -0.06324 -2.81869 D18 -1.62616 -0.00727 -0.02794 0.00000 -0.02507 -1.65124 D19 1.46920 -0.00719 -0.05351 0.00000 -0.05261 1.41659 D20 2.60771 -0.00827 -0.00369 0.00000 -0.00031 2.60740 D21 -0.58011 -0.00819 -0.02926 0.00000 -0.02785 -0.60795 D22 3.05498 -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 -1.90117 D31 1.93032 0.00356 0.01037 0.00000 0.01069 1.94101 D32 -1.96550 -0.00045 0.06158 0.00000 0.06433 -1.90118 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 -0.10075 D37 -2.35605 -0.00506 -0.03389 0.00000 -0.03446 -2.39050 D38 -0.04076 -0.00228 -0.02066 0.00000 -0.01907 -0.05983 D39 3.11447 -0.00025 -0.00890 0.00000 -0.00080 3.11367 D40 1.17907 -0.00749 -0.02355 0.00000 -0.02597 1.15310 D41 -1.94998 -0.00557 -0.01281 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 0.301107 0.001800 NO RMS Displacement 0.108751 0.001200 NO Predicted change in Energy=-2.034004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658657 2.359181 0.817236 2 1 0 -1.710071 1.297915 0.496868 3 1 0 -2.673723 2.719879 1.094899 4 6 0 -1.322091 3.395469 -0.402993 5 1 0 -0.302903 3.041345 -0.673935 6 1 0 -2.001609 3.291101 -1.274157 7 6 0 -0.756021 2.223033 2.071563 8 6 0 0.089271 3.264675 2.443074 9 1 0 -0.824603 1.357149 2.698493 10 1 0 0.686711 3.369086 3.335796 11 1 0 0.115857 4.252001 1.586172 12 6 0 -1.344073 4.936016 -0.221722 13 6 0 -1.185569 5.495153 1.043109 14 1 0 -1.413361 5.582033 -1.073402 15 1 0 -1.067193 6.532269 1.317274 16 1 0 -1.146283 4.612874 2.007390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109759 0.000000 3 H 1.112456 1.818859 0.000000 4 C 1.635887 2.315170 2.127677 0.000000 5 H 2.127676 2.527934 2.975382 1.112456 0.000000 6 H 2.315170 2.682222 2.527935 1.109759 1.818859 7 C 1.551330 2.060515 2.208689 2.796152 2.900467 8 C 2.553139 3.300529 3.122261 3.179488 3.149511 9 H 2.288852 2.373755 2.801391 3.744523 3.805516 10 H 3.586614 4.253683 4.090917 4.244352 4.143029 11 H 2.706091 3.639673 3.220326 2.599638 2.597909 12 C 2.796153 3.726406 2.900469 1.551330 2.208689 13 C 3.179489 4.265008 3.149513 2.553139 3.122261 14 H 3.744524 4.572467 3.805518 2.288852 2.801391 15 H 4.244353 5.337118 4.143031 3.586615 4.090917 16 H 2.599639 3.686256 2.597911 2.706091 3.220326 6 7 8 9 10 6 H 0.000000 7 C 3.726406 0.000000 8 C 4.265007 1.391961 0.000000 9 H 4.572467 1.071214 2.130506 0.000000 10 H 5.337116 2.234546 1.079254 2.595788 0.000000 11 H 3.686255 2.261080 1.307593 3.240661 2.041224 12 C 2.060514 3.600727 3.456731 4.648202 4.385804 13 C 3.300529 3.456732 2.925774 4.471428 3.644449 14 H 2.373755 4.648202 4.471426 5.694161 5.361759 15 H 4.253683 4.385806 3.644449 5.361761 4.142021 16 H 3.639673 2.422346 1.879908 3.343776 2.582931 11 12 13 14 15 11 H 0.000000 12 C 2.422344 0.000000 13 C 1.879909 1.391961 0.000000 14 H 3.343775 1.071214 2.130506 0.000000 15 H 2.582932 2.234546 1.079254 2.595787 0.000000 16 H 1.378641 2.261080 1.307593 3.240661 2.041224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733568 1.145288 -0.361817 2 1 0 1.332609 2.055331 -0.150781 3 1 0 0.416637 1.140155 -1.428160 4 6 0 -0.733566 1.145288 0.361817 5 1 0 -0.416635 1.140155 1.428159 6 1 0 -1.332607 2.055332 0.150781 7 6 0 1.797898 0.048835 -0.094200 8 6 0 1.412120 -1.200936 0.382038 9 1 0 2.827118 0.220490 -0.336561 10 1 0 2.007124 -2.092158 0.510424 11 1 0 0.140381 -1.282948 0.674875 12 6 0 -1.797897 0.048836 0.094201 13 6 0 -1.412122 -1.200935 -0.382039 14 1 0 -2.827117 0.220492 0.336563 15 1 0 -2.007127 -2.092156 -0.510424 16 1 0 -0.140383 -1.282948 -0.674875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9449428 2.8196111 1.9734738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9710526476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.545383720 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 -0.027328862 0.005552650 0.001260491 2 1 -0.008857978 0.022559879 -0.016101143 3 1 0.012826227 -0.018092418 0.008587749 4 6 0.022032875 -0.013998357 -0.009893866 5 1 -0.013479965 0.017049855 -0.009653535 6 1 0.009139053 -0.022111638 0.016559389 7 6 0.049267077 0.093470711 0.009503387 8 6 -0.020829489 -0.003168237 -0.079117447 9 1 -0.008523185 -0.003133059 -0.002951505 10 1 -0.002445667 -0.009978745 -0.004385135 11 1 0.032318890 -0.088522247 0.068275208 12 6 0.019700635 0.016514069 0.102924504 13 6 -0.029119224 -0.076486663 -0.002306723 14 1 0.002610448 -0.006296092 -0.006687119 15 1 -0.005781866 -0.003141918 -0.009026977 16 1 -0.031528969 0.089782211 -0.066987278 ------------------------------------------------------------------- Cartesian Forces: Max 0.102924504 RMS 0.037587393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096592068 RMS 0.021470034 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00868 0.01387 0.01492 0.02069 Eigenvalues --- 0.02847 0.02961 0.03317 0.03548 0.03674 Eigenvalues --- 0.04311 0.05170 0.05443 0.06562 0.10530 Eigenvalues --- 0.10606 0.11515 0.12675 0.13082 0.13894 Eigenvalues --- 0.15749 0.15917 0.15975 0.18009 0.19290 Eigenvalues --- 0.22272 0.26783 0.27388 0.28109 0.29271 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.39316 0.50722 Eigenvalues --- 0.52453 0.53542 RFO step: Lambda=-8.37923258D-02 EMin= 4.60848368D-03 Quartic linear search produced a step of -0.20607. Iteration 1 RMS(Cart)= 0.06050362 RMS(Int)= 0.00216083 Iteration 2 RMS(Cart)= 0.00201243 RMS(Int)= 0.00105095 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00105095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R2 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R3 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897 R4 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90037 R5 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R6 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R7 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90037 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 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55352 R13 3.55251 0.02124 -0.12936 0.13165 0.00101 3.55352 R14 2.60525 0.01809 -0.07536 0.09229 0.01850 2.62376 R15 2.63042 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R16 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R17 2.03949 -0.00595 -0.00125 -0.00877 -0.01001 2.02948 R18 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26672 A1 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A2 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A3 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A4 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A5 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A6 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07205 A7 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A8 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 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 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A12 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 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 2.25148 -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 2.30287 A22 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A23 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A24 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A25 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A26 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A27 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A28 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A29 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A30 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30287 D1 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631 D2 0.92594 -0.00653 0.00902 -0.04125 -0.03518 0.89076 D3 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798 D4 3.13223 -0.00341 0.00041 -0.01250 -0.01242 3.11981 D5 -1.11251 -0.00497 0.00472 -0.02688 -0.02380 -1.13631 D6 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97091 D7 0.99095 -0.00245 0.00308 -0.02350 -0.02003 0.97091 D8 3.02939 -0.00401 0.00738 -0.03787 -0.03141 2.99798 D9 -1.15034 -0.00150 0.00575 -0.03449 -0.02764 -1.17798 D10 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55488 D11 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64514 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 0.39667 0.00143 0.00736 0.00682 0.01392 0.41058 D15 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944 D16 0.39666 0.00143 0.00736 0.00682 0.01392 0.41058 D17 -2.81869 0.00305 0.01303 0.01634 0.02925 -2.78944 D18 -1.65124 -0.00727 0.00517 -0.04845 -0.04432 -1.69556 D19 1.41659 -0.00565 0.01084 -0.03893 -0.02898 1.38761 D20 2.60740 -0.01009 0.00006 -0.05061 -0.05253 2.55487 D21 -0.60795 -0.00847 0.00574 -0.04109 -0.03719 -0.64514 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 -1.90117 -0.00205 -0.01326 0.01647 0.00413 -1.89704 D31 1.94101 0.00391 -0.00220 0.03776 0.03610 1.97711 D32 -1.90118 -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 -0.10075 -0.00086 0.00572 0.01844 0.02430 -0.07645 D37 -2.39050 -0.00305 0.00710 -0.00220 0.00299 -2.38751 D38 -0.05983 -0.00147 0.00393 -0.00234 0.00140 -0.05843 D39 3.11367 -0.00166 0.00017 0.01198 0.01146 3.12513 D40 1.15310 -0.00698 0.00535 -0.05346 -0.04768 1.10542 D41 -1.96060 -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 0.180356 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-5.323083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679954 2.399791 0.815499 2 1 0 -1.751451 1.375998 0.440657 3 1 0 -2.679504 2.724061 1.129067 4 6 0 -1.287688 3.375761 -0.379891 5 1 0 -0.278869 3.066270 -0.678350 6 1 0 -1.962968 3.208650 -1.222411 7 6 0 -0.752642 2.318474 2.035791 8 6 0 0.085371 3.289802 2.382222 9 1 0 -0.840599 1.446662 2.655003 10 1 0 0.688632 3.352902 3.268494 11 1 0 0.112674 4.204550 1.606802 12 6 0 -1.316079 4.890608 -0.134806 13 6 0 -1.201999 5.437607 1.070821 14 1 0 -1.379349 5.521253 -1.000542 15 1 0 -1.112208 6.479731 1.314328 16 1 0 -1.157687 4.637061 1.962981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092597 0.000000 3 H 1.096621 1.775517 0.000000 4 C 1.592277 2.210752 2.153792 0.000000 5 H 2.153791 2.505533 3.024386 1.096621 0.000000 6 H 2.210752 2.483776 2.505533 1.092597 1.775517 7 C 1.534807 2.104835 2.167822 2.690660 2.854860 8 C 2.522521 3.287284 3.087880 3.085766 3.090266 9 H 2.235341 2.395407 2.709576 3.623795 3.748322 10 H 3.540593 4.225968 4.039422 4.149346 4.073793 11 H 2.663987 3.582674 3.196301 2.568044 2.582810 12 C 2.690660 3.587922 2.854861 1.534807 2.167822 13 C 3.085766 4.146765 3.090267 2.522522 3.087880 14 H 3.623795 4.404390 3.748323 2.235340 2.709576 15 H 4.149346 5.217281 4.073794 3.540593 4.039422 16 H 2.568045 3.647541 2.582811 2.663987 3.196300 6 7 8 9 10 6 H 0.000000 7 C 3.587922 0.000000 8 C 4.146765 1.328819 0.000000 9 H 4.404390 1.072947 2.080624 0.000000 10 H 5.217280 2.160293 1.073956 2.519656 0.000000 11 H 3.647540 2.118982 1.199494 3.100548 1.954034 12 C 2.104835 3.412452 3.295766 4.457564 4.238615 13 C 3.287284 3.295767 2.826687 4.309046 3.570748 14 H 2.395406 4.457564 4.309045 5.500505 5.215645 15 H 4.225968 4.238615 3.570748 5.215646 4.103516 16 H 3.582675 2.354827 1.880443 3.279952 2.600446 11 12 13 14 15 11 H 0.000000 12 C 2.354827 0.000000 13 C 1.880443 1.328819 0.000000 14 H 3.279951 1.072947 2.080624 0.000000 15 H 2.600447 2.160293 1.073956 2.519656 0.000000 16 H 1.388433 2.118982 1.199494 3.100548 1.954035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695030 1.135506 -0.388292 2 1 0 1.229035 2.065277 -0.178213 3 1 0 0.425288 1.123968 -1.451158 4 6 0 -0.695029 1.135507 0.388292 5 1 0 -0.425287 1.123968 1.451158 6 1 0 -1.229034 2.065278 0.178213 7 6 0 1.703567 0.016311 -0.095226 8 6 0 1.356981 -1.169089 0.395147 9 1 0 2.727057 0.204595 -0.356436 10 1 0 1.981412 -2.031968 0.532646 11 1 0 0.192130 -1.258249 0.667100 12 6 0 -1.703567 0.016311 0.095227 13 6 0 -1.356982 -1.169088 -0.395148 14 1 0 -2.727057 0.204597 0.356438 15 1 0 -1.981414 -2.031966 -0.532646 16 1 0 -0.192131 -1.258250 -0.667100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486834 3.0547050 2.1204845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9343102081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613490597 A.U. after 11 cycles Convg = 0.4769D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006054622 0.007145518 -0.003792733 2 1 -0.004127806 0.008133323 -0.005560268 3 1 0.005428157 -0.007507979 0.003626148 4 6 0.005783012 -0.007578732 0.003349876 5 1 -0.005632598 0.007181956 -0.003959439 6 1 0.004056352 -0.008247264 0.005443821 7 6 0.009766294 0.020484942 0.002736372 8 6 0.010861415 0.025233082 -0.053681105 9 1 -0.005884949 -0.002040443 0.000041560 10 1 -0.000106097 -0.007550954 -0.001964304 11 1 0.036915349 -0.069912660 0.055336507 12 6 0.005359673 0.003636946 0.021921265 13 6 -0.022604392 -0.043960383 0.034538045 14 1 0.002958994 -0.002625603 -0.004811254 15 1 -0.004845082 -0.000344776 -0.006106833 16 1 -0.031873699 0.077953027 -0.047117658 ------------------------------------------------------------------- Cartesian Forces: Max 0.077953027 RMS 0.024054094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070307673 RMS 0.012271553 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.81D-02 DEPred=-5.32D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4478D+00 Trust test= 1.28D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02091 Eigenvalues --- 0.02935 0.03177 0.03381 0.03707 0.03765 Eigenvalues --- 0.04566 0.05284 0.05542 0.06593 0.10069 Eigenvalues --- 0.10082 0.11615 0.12295 0.12811 0.13369 Eigenvalues --- 0.15644 0.15804 0.15954 0.18062 0.18761 Eigenvalues --- 0.20048 0.22980 0.26882 0.27197 0.28017 Eigenvalues --- 0.29201 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37627 0.50339 Eigenvalues --- 0.51786 0.61848 RFO step: Lambda=-3.20377570D-02 EMin= 5.00928873D-03 Quartic linear search produced a step of 0.74833. Iteration 1 RMS(Cart)= 0.04820299 RMS(Int)= 0.01400351 Iteration 2 RMS(Cart)= 0.01162419 RMS(Int)= 0.00300432 Iteration 3 RMS(Cart)= 0.00012339 RMS(Int)= 0.00299762 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00544 -0.02427 0.00307 -0.02120 2.04351 R2 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R3 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362 R4 2.90037 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R5 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R6 2.06471 -0.00544 -0.02427 0.00307 -0.02120 2.04351 R7 2.90037 -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 3.55352 0.02446 0.00076 0.21890 0.21154 3.76506 R13 3.55352 0.02446 0.00076 0.21890 0.21154 3.76507 R14 2.62376 0.02121 0.01385 0.16492 0.19570 2.81946 R15 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R16 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R17 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R18 2.26672 -0.07031 -0.15287 -0.13331 -0.28469 1.98202 A1 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A2 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A3 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A4 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A5 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A6 2.07205 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A7 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A8 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 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 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A12 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 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 -0.01050 0.00389 2.07066 A20 2.10972 0.00483 0.02338 0.01674 0.04300 2.15272 A21 2.30287 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 -0.01050 0.00389 2.07066 A30 2.30287 0.00029 -0.00620 -0.00044 -0.00086 2.30200 D1 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373 D2 0.89076 -0.00365 -0.02633 -0.01215 -0.04157 0.84918 D3 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674 D4 3.11981 -0.00178 -0.00929 -0.00400 -0.01327 3.10654 D5 -1.13631 -0.00272 -0.01781 -0.00807 -0.02742 -1.16373 D6 0.97091 -0.00149 -0.01499 -0.00320 -0.01709 0.95382 D7 0.97091 -0.00149 -0.01499 -0.00320 -0.01709 0.95382 D8 2.99798 -0.00243 -0.02351 -0.00728 -0.03125 2.96674 D9 -1.17798 -0.00120 -0.02069 -0.00241 -0.02092 -1.19890 D10 2.55488 -0.00427 -0.03931 0.00468 -0.03574 2.51913 D11 -0.64514 -0.00352 -0.02783 0.00615 -0.02325 -0.66840 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 0.41058 -0.00001 0.01041 -0.01964 -0.00817 0.40241 D15 -2.78944 0.00074 0.02189 -0.01816 0.00432 -2.78512 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 -1.69556 -0.00405 -0.03317 -0.01189 -0.04549 -1.74104 D19 1.38761 -0.00329 -0.02169 -0.01042 -0.03299 1.35461 D20 2.55487 -0.00427 -0.03931 0.00468 -0.03574 2.51913 D21 -0.64514 -0.00352 -0.02783 0.00615 -0.02325 -0.66840 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 3.12513 0.00092 0.00857 0.00655 0.01876 -3.13930 D40 1.10542 -0.00534 -0.03568 -0.04606 -0.08179 1.02363 D41 -1.99846 -0.00482 -0.02833 -0.05652 -0.08176 -2.08022 Item Value Threshold Converged? Maximum Force 0.070308 0.000450 NO RMS Force 0.012272 0.000300 NO Maximum Displacement 0.197883 0.001800 NO RMS Displacement 0.054680 0.001200 NO Predicted change in Energy=-4.267773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682454 2.431510 0.813778 2 1 0 -1.774283 1.430700 0.414611 3 1 0 -2.667755 2.732019 1.151826 4 6 0 -1.270583 3.367332 -0.354364 5 1 0 -0.270768 3.089969 -0.668751 6 1 0 -1.933058 3.165234 -1.184827 7 6 0 -0.745514 2.368114 2.011168 8 6 0 0.105412 3.293418 2.342425 9 1 0 -0.869945 1.485438 2.617340 10 1 0 0.717664 3.302920 3.218718 11 1 0 0.150134 4.112631 1.689005 12 6 0 -1.308321 4.864707 -0.085917 13 6 0 -1.234641 5.413895 1.090076 14 1 0 -1.359327 5.467608 -0.978078 15 1 0 -1.183758 6.461909 1.294793 16 1 0 -1.187123 4.741777 1.893859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081382 0.000000 3 H 1.084159 1.742185 0.000000 4 C 1.552404 2.143730 2.150423 0.000000 5 H 2.150423 2.487449 3.031201 1.084159 0.000000 6 H 2.143730 2.364745 2.487449 1.081382 1.742185 7 C 1.521716 2.118043 2.136798 2.621045 2.815746 8 C 2.505218 3.274056 3.069715 3.028448 3.041396 9 H 2.192728 2.381772 2.633214 3.540205 3.705661 10 H 3.507658 4.192616 4.007373 4.089522 4.016810 11 H 2.636393 3.538391 3.183575 2.597934 2.604229 12 C 2.621045 3.501435 2.815746 1.521716 2.136798 13 C 3.028448 4.075942 3.041396 2.505218 3.069716 14 H 3.540205 4.290501 3.705661 2.192728 2.633214 15 H 4.089522 5.141643 4.016810 3.507658 4.007373 16 H 2.597934 3.673711 2.604229 2.636393 3.183575 6 7 8 9 10 6 H 0.000000 7 C 3.501435 0.000000 8 C 4.075942 1.299998 0.000000 9 H 4.290501 1.077981 2.072605 0.000000 10 H 5.141643 2.114930 1.069033 2.487046 0.000000 11 H 3.673711 1.987288 1.048841 2.967239 1.821468 12 C 2.118043 3.308699 3.219384 4.349623 4.179043 13 C 3.274056 3.219384 2.803666 4.230639 3.577545 14 H 2.381772 4.349623 4.230639 5.387411 5.158765 15 H 4.192616 4.179044 3.577545 5.158766 4.158858 16 H 3.538391 2.417241 1.992386 3.350786 2.730160 11 12 13 14 15 11 H 0.000000 12 C 2.417241 0.000000 13 C 1.992387 1.299998 0.000000 14 H 3.350786 1.077981 2.072605 0.000000 15 H 2.730161 2.114930 1.069033 2.487046 0.000000 16 H 1.491994 1.987288 1.048842 2.967239 1.821468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663109 1.121895 -0.403455 2 1 0 1.163417 2.061037 -0.210868 3 1 0 0.413056 1.103824 -1.458228 4 6 0 -0.663109 1.121895 0.403455 5 1 0 -0.413056 1.103824 1.458228 6 1 0 -1.163417 2.061037 0.210867 7 6 0 1.650763 0.002348 -0.108881 8 6 0 1.340707 -1.148828 0.409437 9 1 0 2.662103 0.220775 -0.411410 10 1 0 2.004082 -1.974460 0.554691 11 1 0 0.330897 -1.263669 0.668595 12 6 0 -1.650763 0.002348 0.108881 13 6 0 -1.340708 -1.148828 -0.409438 14 1 0 -2.662103 0.220775 0.411411 15 1 0 -2.004082 -1.974459 -0.554691 16 1 0 -0.330897 -1.263669 -0.668594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298949 3.1741126 2.2083159 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7647066647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.651430833 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 0.003090068 0.004033507 -0.001087958 2 1 -0.001367331 -0.002552440 -0.001467073 3 1 -0.002194683 -0.000660762 0.002242232 4 6 -0.000590609 -0.000047625 0.005162405 5 1 0.002325877 0.000869995 -0.002028350 6 1 -0.001158044 -0.001474824 -0.002649657 7 6 -0.016311741 -0.023726065 0.000938473 8 6 0.021536038 -0.005868203 0.003696513 9 1 -0.000881864 0.001680139 0.001217304 10 1 0.001785087 -0.005949750 0.001525626 11 1 0.030946762 0.000554742 0.002264280 12 6 -0.000660481 -0.003339837 -0.028605642 13 6 -0.015664244 0.015231615 0.005875258 14 1 0.002101693 0.000265201 0.000771262 15 1 -0.003467573 0.003266691 -0.004268305 16 1 -0.019488955 0.017717617 0.016413632 ------------------------------------------------------------------- Cartesian Forces: Max 0.030946762 RMS 0.009997345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023746680 RMS 0.005512150 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-02 DEPred=-4.27D-02 R= 8.89D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8853D+00 Trust test= 8.89D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00920 0.01496 0.01595 0.02142 Eigenvalues --- 0.02963 0.03244 0.03323 0.03686 0.03741 Eigenvalues --- 0.04663 0.05055 0.05295 0.06096 0.09865 Eigenvalues --- 0.09885 0.11539 0.12079 0.12694 0.13118 Eigenvalues --- 0.15903 0.15978 0.16084 0.18074 0.19199 Eigenvalues --- 0.21680 0.26778 0.26917 0.27771 0.28846 Eigenvalues --- 0.30600 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37263 0.37662 0.49754 Eigenvalues --- 0.51011 0.64867 RFO step: Lambda=-1.72322242D-02 EMin= 5.19238288D-03 Quartic linear search produced a step of 0.01712. Iteration 1 RMS(Cart)= 0.04489042 RMS(Int)= 0.00461247 Iteration 2 RMS(Cart)= 0.00445520 RMS(Int)= 0.00054413 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054391 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04351 0.00302 -0.00036 0.00594 0.00558 2.04909 R2 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R3 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678 R4 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R5 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R6 2.04351 0.00302 -0.00036 0.00594 0.00558 2.04909 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 -0.00487 0.04076 0.03607 2.01809 R12 3.76506 0.01687 0.00362 0.23082 0.23445 3.99951 R13 3.76507 0.01687 0.00362 0.23082 0.23445 3.99951 R14 2.81946 0.01521 0.00335 0.17468 0.17831 2.99777 R15 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R16 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R17 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R18 1.98202 0.01313 -0.00487 0.04075 0.03607 2.01809 A1 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A2 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A3 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A4 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A5 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A6 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A7 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A8 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 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 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A12 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 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 0.00039 0.00390 0.00434 2.11625 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 2.29389 A22 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A23 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A24 2.11190 0.00115 0.00039 0.00390 0.00434 2.11625 A25 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 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 0.02073 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 2.29389 D1 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488 D2 0.84918 -0.00142 -0.00071 -0.04715 -0.04787 0.80132 D3 2.96674 -0.00215 -0.00054 -0.04962 -0.05012 2.91661 D4 3.10654 0.00011 -0.00023 -0.01463 -0.01443 3.09212 D5 -1.16373 -0.00066 -0.00047 -0.03089 -0.03115 -1.19488 D6 0.95382 -0.00138 -0.00029 -0.03336 -0.03340 0.92042 D7 0.95382 -0.00138 -0.00029 -0.03336 -0.03340 0.92042 D8 2.96674 -0.00215 -0.00054 -0.04962 -0.05012 2.91661 D9 -1.19890 -0.00288 -0.00036 -0.05209 -0.05238 -1.25128 D10 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960 D11 -0.66840 0.00020 -0.00040 -0.00973 -0.01001 -0.67840 D12 -1.74104 -0.00250 -0.00078 -0.04380 -0.04428 -1.78532 D13 1.35461 -0.00169 -0.00056 -0.02438 -0.02476 1.32986 D14 0.40241 -0.00041 -0.00014 -0.00748 -0.00735 0.39506 D15 -2.78512 0.00041 0.00007 0.01194 0.01217 -2.77295 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 -1.74104 -0.00250 -0.00078 -0.04380 -0.04428 -1.78533 D19 1.35461 -0.00169 -0.00056 -0.02438 -0.02476 1.32985 D20 2.51913 -0.00062 -0.00061 -0.02915 -0.02953 2.48960 D21 -0.66840 0.00020 -0.00040 -0.00973 -0.01001 -0.67840 D22 3.05386 0.00225 0.00053 0.03415 0.03489 3.08876 D23 -0.04670 0.00088 0.00051 0.04407 0.04579 -0.00090 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 0.07405 0.07514 -1.77840 D31 2.04040 0.00533 0.00108 0.08373 0.08463 2.12503 D32 -1.85353 0.00273 0.00075 0.07405 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 -0.00090 D37 -2.39494 0.00132 -0.00013 -0.00477 -0.00597 -2.40091 D38 -0.03874 0.00136 0.00034 0.01357 0.01416 -0.02458 D39 -3.13930 -0.00001 0.00032 0.02348 0.02506 -3.11424 D40 1.02363 -0.00260 -0.00140 -0.11306 -0.11427 0.90936 D41 -2.08022 -0.00377 -0.00140 -0.10378 -0.10403 -2.18425 Item Value Threshold Converged? Maximum Force 0.023747 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.191298 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.096997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684029 2.443579 0.827463 2 1 0 -1.796153 1.454411 0.397636 3 1 0 -2.668131 2.736797 1.183011 4 6 0 -1.256113 3.375828 -0.347026 5 1 0 -0.251659 3.115065 -0.669397 6 1 0 -1.914973 3.135490 -1.174020 7 6 0 -0.748729 2.340170 2.025195 8 6 0 0.145602 3.243507 2.361177 9 1 0 -0.894083 1.450826 2.615785 10 1 0 0.775093 3.201690 3.225567 11 1 0 0.206487 4.106619 1.735236 12 6 0 -1.313142 4.879836 -0.113043 13 6 0 -1.277680 5.459260 1.066678 14 1 0 -1.361596 5.460109 -1.019571 15 1 0 -1.271133 6.515383 1.239127 16 1 0 -1.204083 4.810610 1.911845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084332 0.000000 3 H 1.086668 1.738296 0.000000 4 C 1.559367 2.130260 2.177882 0.000000 5 H 2.177882 2.506351 3.068198 1.086668 0.000000 6 H 2.130260 2.304398 2.506351 1.084332 1.738296 7 C 1.523169 2.128524 2.133235 2.637700 2.847520 8 C 2.517879 3.290406 3.092236 3.052323 3.059198 9 H 2.192640 2.394562 2.617978 3.551753 3.738292 10 H 3.517516 4.202557 4.030379 4.113338 4.028954 11 H 2.676529 3.582450 3.231840 2.647465 2.641086 12 C 2.637700 3.496803 2.847520 1.523169 2.133235 13 C 3.052323 4.093318 3.059198 2.517879 3.092236 14 H 3.551753 4.271174 3.738291 2.192640 2.617978 15 H 4.113338 5.157247 4.028954 3.517516 4.030379 16 H 2.647465 3.729269 2.641086 2.676529 3.231840 6 7 8 9 10 6 H 0.000000 7 C 3.496803 0.000000 8 C 4.093318 1.314812 0.000000 9 H 4.271174 1.077430 2.087936 0.000000 10 H 5.157247 2.122533 1.070130 2.494696 0.000000 11 H 3.729270 2.029004 1.067928 3.006635 1.833929 12 C 2.128524 3.367570 3.305642 4.402298 4.280563 13 C 3.290406 3.305642 2.934454 4.314444 3.737821 14 H 2.394562 4.402298 4.314444 5.432194 5.261853 15 H 4.202557 4.280563 3.737821 5.261853 4.371904 16 H 3.582450 2.514612 2.116450 3.446706 2.869082 11 12 13 14 15 11 H 0.000000 12 C 2.514612 0.000000 13 C 2.116451 1.314812 0.000000 14 H 3.446706 1.077430 2.087936 0.000000 15 H 2.869082 2.122532 1.070130 2.494696 0.000000 16 H 1.586349 2.029004 1.067928 3.006635 1.833929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657397 1.106383 -0.419209 2 1 0 1.127597 2.066292 -0.236826 3 1 0 0.412464 1.081044 -1.477610 4 6 0 -0.657397 1.106383 0.419209 5 1 0 -0.412465 1.081044 1.477610 6 1 0 -1.127597 2.066291 0.236826 7 6 0 1.678493 0.012897 -0.133391 8 6 0 1.403936 -1.144735 0.426284 9 1 0 2.677294 0.254197 -0.457471 10 1 0 2.104957 -1.936632 0.589527 11 1 0 0.383795 -1.312171 0.694138 12 6 0 -1.678493 0.012897 0.133391 13 6 0 -1.403936 -1.144735 -0.426284 14 1 0 -2.677294 0.254197 0.457471 15 1 0 -2.104957 -1.936632 -0.589527 16 1 0 -0.383794 -1.312171 -0.694138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278241 3.0174009 2.1520322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4023500258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.664560171 A.U. after 11 cycles Convg = 0.4165D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004292178 0.002672059 -0.002011957 2 1 -0.000034433 -0.002217899 0.001772169 3 1 -0.000429011 0.001735266 -0.001065636 4 6 -0.002591162 0.000040572 0.004784852 5 1 0.000622896 -0.001426065 0.001381714 6 1 -0.000185697 0.001866851 -0.002131019 7 6 -0.002300270 -0.006383631 -0.000240567 8 6 0.004075590 -0.003952845 -0.006372608 9 1 0.000722075 0.001653295 0.001522543 10 1 0.000545981 -0.005054723 0.001082676 11 1 0.022554451 -0.008327404 0.006705872 12 6 -0.001851827 -0.000237783 -0.006527992 13 6 -0.008144977 -0.002536900 -0.000261158 14 1 0.001161816 0.001351006 0.001548506 15 1 -0.002400656 0.002097049 -0.004106061 16 1 -0.016036955 0.018721154 0.003918666 ------------------------------------------------------------------- Cartesian Forces: Max 0.022554451 RMS 0.005832954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013077449 RMS 0.002567497 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=-1.20957729D-02 EMin= 5.17251603D-03 Quartic linear search produced a step of 1.45866. Iteration 1 RMS(Cart)= 0.06698049 RMS(Int)= 0.04750846 Iteration 2 RMS(Cart)= 0.03031116 RMS(Int)= 0.00946389 Iteration 3 RMS(Cart)= 0.00778516 RMS(Int)= 0.00386655 Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386646 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R2 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R3 2.94678 -0.00122 0.01920 -0.03267 -0.01397 2.93281 R4 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R5 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R6 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 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 3.99951 0.01033 0.34198 0.14177 0.48385 4.48336 R13 3.99951 0.01033 0.34198 0.14177 0.48385 4.48336 R14 2.99777 0.01308 0.26009 0.14826 0.40977 3.40754 R15 2.48463 0.00146 0.04083 -0.04101 -0.00081 2.48382 R16 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R17 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R18 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 A1 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A2 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A3 1.88943 -0.00278 0.01393 -0.02525 -0.01002 1.87941 A4 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A5 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A6 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A7 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A8 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 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 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A12 1.88943 -0.00278 0.01393 -0.02525 -0.01002 1.87941 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 2.11625 -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 0.03106 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 0.04573 0.03299 0.08493 2.26900 A21 2.29389 -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 2.11625 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A25 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A26 2.18407 0.00188 0.04573 0.03299 0.08493 2.26900 A27 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A28 2.03117 0.00176 0.03106 0.02816 0.06128 2.09245 A29 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A30 2.29389 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 D1 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546 D2 0.80132 0.00041 -0.06982 -0.01314 -0.08249 0.71883 D3 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403 D4 3.09212 -0.00007 -0.02105 -0.03889 -0.05867 3.03345 D5 -1.19488 0.00017 -0.04543 -0.02601 -0.07058 -1.26546 D6 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975 D7 0.92042 -0.00086 -0.04873 -0.03325 -0.08067 0.83975 D8 2.91661 -0.00062 -0.07311 -0.02038 -0.09258 2.82403 D9 -1.25128 -0.00165 -0.07641 -0.02762 -0.10266 -1.35394 D10 2.48960 0.00074 -0.04308 0.02829 -0.01336 2.47624 D11 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250 D12 -1.78532 0.00036 -0.06459 0.03794 -0.02518 -1.81050 D13 1.32986 0.00032 -0.03611 0.03901 0.00409 1.33394 D14 0.39506 -0.00083 -0.01073 0.00260 -0.00600 0.38905 D15 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969 D16 0.39506 -0.00083 -0.01072 0.00260 -0.00600 0.38905 D17 -2.77295 -0.00086 0.01775 0.00366 0.02326 -2.74969 D18 -1.78533 0.00036 -0.06459 0.03794 -0.02517 -1.81050 D19 1.32985 0.00032 -0.03611 0.03901 0.00409 1.33394 D20 2.48960 0.00074 -0.04307 0.02829 -0.01336 2.47624 D21 -0.67840 0.00071 -0.01460 0.02935 0.01590 -0.66250 D22 3.08876 0.00104 0.05090 0.02268 0.07512 -3.11931 D23 -0.00090 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 0.04385 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 -0.00090 0.00004 0.06679 0.01230 0.08788 0.08697 D37 -2.40091 0.00114 -0.00871 0.00020 -0.01621 -2.41712 D38 -0.02458 0.00102 0.02066 0.02098 0.04386 0.01928 D39 -3.11424 0.00002 0.03656 0.01060 0.05661 -3.05763 D40 0.90936 -0.00187 -0.16668 -0.07329 -0.23686 0.67249 D41 -2.18425 -0.00266 -0.15175 -0.08177 -0.22343 -2.40768 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.434919 0.001800 NO RMS Displacement 0.095670 0.001200 NO Predicted change in Energy=-9.689450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679832 2.475225 0.849060 2 1 0 -1.838426 1.492643 0.409960 3 1 0 -2.652109 2.798443 1.213868 4 6 0 -1.231322 3.390410 -0.321369 5 1 0 -0.214578 3.138103 -0.613689 6 1 0 -1.860189 3.117209 -1.165949 7 6 0 -0.742031 2.306466 2.029620 8 6 0 0.210426 3.145550 2.370739 9 1 0 -0.906323 1.411230 2.603154 10 1 0 0.861892 2.971541 3.204499 11 1 0 0.319541 4.069415 1.845148 12 6 0 -1.332689 4.893049 -0.138414 13 6 0 -1.366955 5.518225 1.017258 14 1 0 -1.380314 5.450336 -1.057405 15 1 0 -1.459397 6.583723 1.094792 16 1 0 -1.242016 4.967612 1.924392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087854 0.000000 3 H 1.087602 1.735933 0.000000 4 C 1.551976 2.122483 2.173939 0.000000 5 H 2.173939 2.528295 3.065435 1.087602 0.000000 6 H 2.122483 2.263443 2.528295 1.087854 1.735933 7 C 1.517126 2.118417 2.134454 2.634671 2.820800 8 C 2.517522 3.282461 3.106919 3.063664 3.014547 9 H 2.192543 2.384438 2.627213 3.546210 3.716003 10 H 3.500683 4.157920 4.042373 4.121740 3.970527 11 H 2.744289 3.654632 3.293112 2.749548 2.683003 12 C 2.634670 3.481270 2.820799 1.517126 2.134454 13 C 3.063664 4.098342 3.014547 2.517522 3.106919 14 H 3.546210 4.245746 3.716003 2.192543 2.627213 15 H 4.121739 5.150898 3.970527 3.500682 4.042373 16 H 2.749548 3.837267 2.683002 2.744289 3.293112 6 7 8 9 10 6 H 0.000000 7 C 3.481270 0.000000 8 C 4.098342 1.314381 0.000000 9 H 4.245746 1.075816 2.075816 0.000000 10 H 5.150898 2.096481 1.072307 2.433674 0.000000 11 H 3.837267 2.066144 1.068493 3.023783 1.829565 12 C 2.118417 3.426319 3.425027 4.452083 4.436603 13 C 3.282461 3.425026 3.154304 4.426585 4.029564 14 H 2.384438 4.452083 4.426586 5.471630 5.416247 15 H 4.157920 4.436603 4.029564 5.416247 4.784047 16 H 3.654632 2.709752 2.372493 3.636104 3.170079 11 12 13 14 15 11 H 0.000000 12 C 2.709752 0.000000 13 C 2.372493 1.314381 0.000000 14 H 3.636105 1.075816 2.075816 0.000000 15 H 3.170079 2.096481 1.072307 2.433674 0.000000 16 H 1.803191 2.066144 1.068493 3.023782 1.829565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633793 1.068042 -0.447731 2 1 0 1.086550 2.048465 -0.316549 3 1 0 0.342154 1.012679 -1.494039 4 6 0 -0.633793 1.068042 0.447731 5 1 0 -0.342154 1.012679 1.494040 6 1 0 -1.086550 2.048465 0.316549 7 6 0 1.703792 0.026645 -0.178907 8 6 0 1.514133 -1.116543 0.441373 9 1 0 2.681685 0.290491 -0.541525 10 1 0 2.308902 -1.812552 0.625100 11 1 0 0.527780 -1.407950 0.730974 12 6 0 -1.703792 0.026645 0.178907 13 6 0 -1.514132 -1.116543 -0.441373 14 1 0 -2.681685 0.290491 0.541524 15 1 0 -2.308901 -1.812552 -0.625100 16 1 0 -0.527780 -1.407950 -0.730973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2626159 2.8051295 2.0936777 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6546772020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.677736990 A.U. after 11 cycles Convg = 0.6575D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002408925 -0.001122221 -0.000747916 2 1 0.000469157 -0.000395570 0.002604598 3 1 0.000118569 0.001863496 -0.001232700 4 6 0.000661387 -0.001664590 -0.002100816 5 1 0.000230066 -0.001307533 0.001801022 6 1 0.000848228 0.002496420 -0.000457071 7 6 0.000081361 -0.000439400 -0.004670079 8 6 0.001040005 -0.000406472 0.002738572 9 1 0.001218385 -0.000509843 0.000115983 10 1 -0.000319424 -0.000852133 0.000894825 11 1 0.012289592 -0.004797378 -0.000849578 12 6 -0.002736705 -0.003795154 0.000341473 13 6 0.000526279 0.002904414 -0.000185318 14 1 -0.001026647 0.000815595 0.000196563 15 1 0.000248589 0.000739158 -0.001010307 16 1 -0.011239917 0.006471211 0.002560748 ------------------------------------------------------------------- Cartesian Forces: Max 0.012289592 RMS 0.003086945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007754194 RMS 0.001458380 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.32D-02 DEPred=-9.69D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.5641D+00 3.1922D+00 Trust test= 1.36D+00 RLast= 1.06D+00 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00851 0.01253 0.01568 0.01589 Eigenvalues --- 0.02455 0.02830 0.03170 0.03571 0.03595 Eigenvalues --- 0.04198 0.05011 0.05247 0.05794 0.10098 Eigenvalues --- 0.10169 0.11855 0.12178 0.12550 0.12811 Eigenvalues --- 0.16000 0.16100 0.16261 0.18261 0.19073 Eigenvalues --- 0.21995 0.26539 0.27516 0.27886 0.29616 Eigenvalues --- 0.32070 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37672 0.50640 Eigenvalues --- 0.50951 0.68141 RFO step: Lambda=-2.89480247D-03 EMin= 5.13913226D-03 Quartic linear search produced a step of 0.71562. Iteration 1 RMS(Cart)= 0.06732046 RMS(Int)= 0.03357964 Iteration 2 RMS(Cart)= 0.02552883 RMS(Int)= 0.00416746 Iteration 3 RMS(Cart)= 0.00026086 RMS(Int)= 0.00416234 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R2 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R3 2.93281 -0.00056 -0.01000 -0.00399 -0.01563 2.91718 R4 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R5 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05623 R6 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 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 0.00076 0.00971 0.01364 2.03280 R12 4.48336 0.00322 0.34625 0.05001 0.39704 4.88040 R13 4.48336 0.00322 0.34625 0.05001 0.39704 4.88040 R14 3.40754 0.00775 0.29324 0.07172 0.36589 3.77343 R15 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028 R16 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R17 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R18 2.01916 0.00092 0.00076 0.00971 0.01364 2.03280 A1 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A2 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A3 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A4 1.91353 -0.00094 0.00184 -0.00773 -0.00411 1.90942 A5 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A6 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A7 1.91353 -0.00094 0.00184 -0.00773 -0.00411 1.90942 A8 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 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 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A12 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A13 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A14 1.99655 -0.00014 0.00689 -0.01201 -0.00515 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 -0.05946 2.18912 A22 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A23 1.99655 -0.00014 0.00689 -0.01201 -0.00515 1.99140 A24 2.09848 -0.00187 -0.01271 -0.01303 -0.02571 2.07278 A25 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A26 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A27 2.13939 -0.00007 -0.03560 0.00705 -0.03058 2.10881 A28 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A29 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A30 2.24858 -0.00276 -0.03242 -0.01640 -0.05946 2.18912 D1 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158 D2 0.71883 0.00139 -0.05903 -0.03853 -0.09665 0.62217 D3 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373 D4 3.03345 -0.00015 -0.04199 -0.07446 -0.11559 2.91785 D5 -1.26546 0.00062 -0.05051 -0.05649 -0.10612 -1.37158 D6 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998 D7 0.83975 -0.00031 -0.05773 -0.06378 -0.11977 0.71998 D8 2.82403 0.00046 -0.06625 -0.04582 -0.11030 2.71373 D9 -1.35394 -0.00046 -0.07347 -0.05311 -0.12395 -1.47790 D10 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743 D11 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073 D12 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406 D13 1.33394 0.00140 0.00293 0.07266 0.07702 1.41097 D14 0.38905 0.00058 -0.00430 0.06237 0.06078 0.44983 D15 -2.74969 0.00031 0.01665 0.05264 0.07136 -2.67833 D16 0.38905 0.00058 -0.00429 0.06237 0.06078 0.44983 D17 -2.74969 0.00031 0.01665 0.05263 0.07136 -2.67833 D18 -1.81050 0.00167 -0.01802 0.08239 0.06644 -1.74406 D19 1.33394 0.00140 0.00293 0.07266 0.07702 1.41097 D20 2.47624 0.00135 -0.00956 0.06876 0.06119 2.53743 D21 -0.66250 0.00108 0.01138 0.05903 0.07177 -0.59073 D22 -3.11931 -0.00002 0.05376 -0.03096 0.02379 -3.09552 D23 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09623 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 -0.16951 0.03015 -0.13553 0.53697 D29 -2.40768 -0.00003 -0.15989 -0.00045 -0.14865 -2.55633 D30 -1.60324 0.00002 0.12535 0.02465 0.14986 -1.45338 D31 2.33220 0.00169 0.14826 0.01359 0.15740 2.48960 D32 -1.60324 0.00002 0.12535 0.02465 0.14986 -1.45338 D33 2.33220 0.00169 0.14826 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 -0.03097 0.02379 -3.09552 D36 0.08697 -0.00110 0.06289 -0.06293 0.00925 0.09623 D37 -2.41712 0.00149 -0.01160 -0.02727 -0.04673 -2.46385 D38 0.01928 0.00027 0.03138 -0.02070 0.01280 0.03208 D39 -3.05763 -0.00081 0.04051 -0.05267 -0.00173 -3.05936 D40 0.67249 0.00099 -0.16950 0.03015 -0.13553 0.53697 D41 -2.40768 -0.00003 -0.15989 -0.00045 -0.14865 -2.55633 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.335151 0.001800 NO RMS Displacement 0.083506 0.001200 NO Predicted change in Energy=-2.141635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687823 2.503826 0.862476 2 1 0 -1.909143 1.527218 0.437890 3 1 0 -2.632743 2.887705 1.241606 4 6 0 -1.204142 3.392409 -0.303503 5 1 0 -0.167197 3.155283 -0.532620 6 1 0 -1.779811 3.098040 -1.178130 7 6 0 -0.726529 2.281014 2.008885 8 6 0 0.255385 3.073348 2.389204 9 1 0 -0.884349 1.359814 2.541796 10 1 0 0.906697 2.794186 3.196471 11 1 0 0.417035 4.039825 1.945413 12 6 0 -1.367186 4.888210 -0.148644 13 6 0 -1.424842 5.569810 0.977717 14 1 0 -1.453911 5.419429 -1.080198 15 1 0 -1.585199 6.631909 0.970782 16 1 0 -1.270563 5.107153 1.936521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087667 0.000000 3 H 1.088107 1.737953 0.000000 4 C 1.543707 2.127352 2.164021 0.000000 5 H 2.164021 2.574268 3.049326 1.088107 0.000000 6 H 2.127352 2.257373 2.574268 1.087667 1.737953 7 C 1.512609 2.105899 2.142533 2.609685 2.745259 8 C 2.536003 3.298988 3.113315 3.079399 2.953362 9 H 2.185051 2.346198 2.661170 3.511329 3.631810 10 H 3.501910 4.140523 4.044488 4.130779 3.897404 11 H 2.821785 3.741246 3.335247 2.846926 2.695253 12 C 2.609685 3.454563 2.745259 1.512609 2.142532 13 C 3.079398 4.107129 2.953362 2.536003 3.113315 14 H 3.511329 4.202515 3.631810 2.185051 2.661171 15 H 4.130779 5.142644 3.897404 3.501910 4.044488 16 H 2.846926 3.933142 2.695253 2.821785 3.335246 6 7 8 9 10 6 H 0.000000 7 C 3.454563 0.000000 8 C 4.107129 1.317798 0.000000 9 H 4.202515 1.075876 2.063607 0.000000 10 H 5.142644 2.083538 1.074159 2.386183 0.000000 11 H 3.933142 2.098853 1.075714 3.038376 1.832084 12 C 2.105899 3.444248 3.516693 4.463314 4.554697 13 C 3.298989 3.516693 3.323821 4.523554 4.250062 14 H 2.346198 4.463314 4.523554 5.470257 5.545653 15 H 4.140523 4.554697 4.250063 5.545652 5.088355 16 H 3.741246 2.878935 2.582596 3.815503 3.417272 11 12 13 14 15 11 H 0.000000 12 C 2.878936 0.000000 13 C 2.582596 1.317798 0.000000 14 H 3.815503 1.075876 2.063607 0.000000 15 H 3.417272 2.083538 1.074159 2.386183 0.000000 16 H 1.996811 2.098853 1.075714 3.038376 1.832084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604326 1.040705 -0.480154 2 1 0 1.046141 2.032991 -0.423700 3 1 0 0.252874 0.926131 -1.503547 4 6 0 -0.604326 1.040705 0.480154 5 1 0 -0.252874 0.926130 1.503547 6 1 0 -1.046141 2.032991 0.423700 7 6 0 1.710211 0.046848 -0.202211 8 6 0 1.604974 -1.103893 0.431281 9 1 0 2.676015 0.351316 -0.565570 10 1 0 2.470053 -1.715154 0.609653 11 1 0 0.656565 -1.497239 0.752154 12 6 0 -1.710211 0.046848 0.202211 13 6 0 -1.604974 -1.103893 -0.431281 14 1 0 -2.676016 0.351316 0.565569 15 1 0 -2.470053 -1.715154 -0.609653 16 1 0 -0.656565 -1.497239 -0.752154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3492492 2.6718361 2.0479738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4032988178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.681670247 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 -0.003526000 -0.001951355 0.000066187 2 1 0.000153535 0.000263401 0.001579345 3 1 0.001014188 0.000619031 -0.000193565 4 6 0.001419724 -0.001407540 -0.003499717 5 1 -0.000470415 0.000248130 0.001079988 6 1 0.000861911 0.001355962 0.000075992 7 6 0.003000464 0.001617742 -0.000251851 8 6 -0.001399253 0.001370439 0.001351133 9 1 0.000848624 -0.000891883 -0.000028378 10 1 -0.000616448 0.001366962 0.000471960 11 1 0.005545847 -0.006961582 -0.001606908 12 6 -0.001332903 0.001041448 0.002970170 13 6 0.002363207 0.000167003 0.000220336 14 1 -0.001048583 0.000572996 -0.000297599 15 1 0.001368916 -0.000166987 0.000754677 16 1 -0.008182815 0.002756234 -0.002691771 ------------------------------------------------------------------- Cartesian Forces: Max 0.008182815 RMS 0.002267665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004126258 RMS 0.000980073 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.93D-03 DEPred=-2.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.3123D+00 2.7356D+00 Trust test= 1.84D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00813 0.00964 0.01510 0.01574 Eigenvalues --- 0.02380 0.02637 0.03240 0.03558 0.03577 Eigenvalues --- 0.04388 0.05222 0.05257 0.05833 0.09938 Eigenvalues --- 0.10013 0.11554 0.11937 0.12319 0.12743 Eigenvalues --- 0.15995 0.16067 0.16145 0.18321 0.18834 Eigenvalues --- 0.21947 0.26824 0.27756 0.27859 0.30362 Eigenvalues --- 0.32118 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572 Eigenvalues --- 0.51240 0.68547 RFO step: Lambda=-1.07222005D-03 EMin= 4.50183528D-03 Quartic linear search produced a step of 0.25800. Iteration 1 RMS(Cart)= 0.02985566 RMS(Int)= 0.00061169 Iteration 2 RMS(Cart)= 0.00041652 RMS(Int)= 0.00051077 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R2 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R3 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92526 R4 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R5 2.05623 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R6 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 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 0.13783 5.01823 R13 4.88040 0.00110 0.10244 0.03530 0.13783 5.01823 R14 3.77343 0.00413 0.09440 0.05786 0.15253 3.92596 R15 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R16 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R17 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R18 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 A1 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A2 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A3 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A4 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A5 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A6 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A7 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A8 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 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 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A12 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 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 0.62217 0.00067 -0.02494 -0.03290 -0.05764 0.56453 D3 2.71373 0.00053 -0.02846 -0.02538 -0.05343 2.66030 D4 2.91785 -0.00070 -0.02982 -0.04694 -0.07668 2.84118 D5 -1.37158 -0.00001 -0.02738 -0.03992 -0.06716 -1.43874 D6 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703 D7 0.71998 -0.00015 -0.03090 -0.03240 -0.06295 0.65703 D8 2.71373 0.00053 -0.02846 -0.02538 -0.05343 2.66030 D9 -1.47790 0.00039 -0.03198 -0.01785 -0.04923 -1.52712 D10 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809 D11 -0.59073 0.00053 0.01852 0.02366 0.04233 -0.54840 D12 -1.74406 0.00075 0.01714 0.03318 0.05073 -1.69333 D13 1.41097 0.00050 0.01987 0.02233 0.04240 1.45336 D14 0.44983 0.00001 0.01568 0.02130 0.03739 0.48722 D15 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928 D16 0.44983 0.00001 0.01568 0.02130 0.03738 0.48722 D17 -2.67833 -0.00024 0.01841 0.01045 0.02905 -2.64928 D18 -1.74406 0.00075 0.01714 0.03318 0.05073 -1.69332 D19 1.41097 0.00050 0.01987 0.02233 0.04240 1.45336 D20 2.53743 0.00078 0.01579 0.03450 0.05066 2.58809 D21 -0.59073 0.00053 0.01852 0.02366 0.04232 -0.54840 D22 -3.09552 -0.00081 0.00614 -0.02899 -0.02292 -3.11844 D23 0.09623 -0.00094 0.00239 -0.04355 -0.04012 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 -2.48661 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 -1.43402 D31 2.48960 -0.00080 0.04061 -0.01841 0.02161 2.51121 D32 -1.45338 -0.00148 0.03867 -0.01914 0.01935 -1.43402 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 -0.02899 -0.02292 -3.11844 D36 0.09623 -0.00094 0.00239 -0.04355 -0.04012 0.05611 D37 -2.46385 0.00025 -0.01206 -0.00979 -0.02275 -2.48661 D38 0.03208 -0.00055 0.00330 -0.01767 -0.01421 0.01787 D39 -3.05936 -0.00067 -0.00045 -0.03223 -0.03141 -3.09077 D40 0.53697 0.00130 -0.03497 0.04166 0.00695 0.54392 D41 -2.55633 0.00117 -0.03835 0.02756 -0.00955 -2.56588 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.079558 0.001800 NO RMS Displacement 0.029907 0.001200 NO Predicted change in Energy=-6.591159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690626 2.509648 0.868550 2 1 0 -1.946790 1.537780 0.456190 3 1 0 -2.614318 2.923313 1.265104 4 6 0 -1.196054 3.395014 -0.300964 5 1 0 -0.149008 3.178066 -0.496431 6 1 0 -1.739252 3.092122 -1.191684 7 6 0 -0.714672 2.264738 2.001098 8 6 0 0.266054 3.047704 2.399457 9 1 0 -0.864495 1.331490 2.517223 10 1 0 0.908248 2.752086 3.207677 11 1 0 0.446636 4.011593 1.963506 12 6 0 -1.387684 4.890704 -0.154945 13 6 0 -1.439870 5.588503 0.960359 14 1 0 -1.494851 5.414126 -1.090000 15 1 0 -1.602013 6.649669 0.934695 16 1 0 -1.295624 5.142625 1.925828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086366 0.000000 3 H 1.087005 1.737711 0.000000 4 C 1.547978 2.141543 2.164842 0.000000 5 H 2.164842 2.613436 3.040667 1.087005 0.000000 6 H 2.141543 2.274762 2.613436 1.086366 1.737711 7 C 1.514969 2.105546 2.141042 2.609356 2.718786 8 C 2.542002 3.309507 3.098188 3.090413 2.928384 9 H 2.188303 2.337044 2.676487 3.508595 3.606088 10 H 3.504916 4.146862 4.026335 4.141497 3.875521 11 H 2.832430 3.757691 3.322884 2.864686 2.664742 12 C 2.609356 3.453721 2.718786 1.514969 2.141042 13 C 3.090413 4.113334 2.928384 2.542002 3.098188 14 H 3.508595 4.197739 3.606088 2.188303 2.676487 15 H 4.141497 5.145800 3.875521 3.504916 4.026335 16 H 2.864686 3.946994 2.664742 2.832430 3.322884 6 7 8 9 10 6 H 0.000000 7 C 3.453721 0.000000 8 C 4.113334 1.316643 0.000000 9 H 4.197739 1.076933 2.058495 0.000000 10 H 5.145800 2.080195 1.073789 2.374329 0.000000 11 H 3.946994 2.097988 1.073194 3.034571 1.829591 12 C 2.105546 3.463692 3.557593 4.481318 4.599154 13 C 3.309507 3.557593 3.381840 4.569140 4.313857 14 H 2.337044 4.481318 4.569140 5.484279 5.597443 15 H 4.146862 4.599154 4.313857 5.597442 5.163237 16 H 3.757692 2.936903 2.655533 3.880769 3.494977 11 12 13 14 15 11 H 0.000000 12 C 2.936903 0.000000 13 C 2.655533 1.316643 0.000000 14 H 3.880769 1.076933 2.058495 0.000000 15 H 3.494977 2.080195 1.073789 2.374329 0.000000 16 H 2.077528 2.097988 1.073194 3.034571 1.829591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598615 1.032037 -0.490631 2 1 0 1.033834 2.027277 -0.474155 3 1 0 0.232334 0.878455 -1.502476 4 6 0 -0.598615 1.032036 0.490631 5 1 0 -0.232334 0.878454 1.502476 6 1 0 -1.033834 2.027277 0.474155 7 6 0 1.720119 0.055519 -0.201195 8 6 0 1.637048 -1.100554 0.423418 9 1 0 2.685061 0.375481 -0.556576 10 1 0 2.513988 -1.698239 0.587040 11 1 0 0.703304 -1.504980 0.764456 12 6 0 -1.720120 0.055519 0.201195 13 6 0 -1.637048 -1.100554 -0.423418 14 1 0 -2.685061 0.375482 0.556575 15 1 0 -2.513988 -1.698239 -0.587040 16 1 0 -0.703304 -1.504980 -0.764457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903171 2.6183669 2.0241774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8661650472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.682633850 A.U. after 10 cycles Convg = 0.5139D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001332910 -0.000645457 0.000028216 2 1 0.000154872 0.000391913 0.000070459 3 1 0.000380257 0.000336960 -0.000003221 4 6 0.000585798 -0.000545975 -0.001246117 5 1 -0.000085972 0.000132342 0.000482949 6 1 0.000133721 0.000068319 0.000399992 7 6 0.000990225 -0.000274664 0.000484215 8 6 -0.000624699 0.000697487 0.000641179 9 1 -0.000114278 -0.000048964 -0.000144969 10 1 0.000076724 0.001283698 0.000251912 11 1 0.004002674 -0.003658909 -0.001618737 12 6 -0.000557490 0.000964720 0.000221203 13 6 0.001119074 0.000091015 0.000164771 14 1 -0.000023988 -0.000171543 -0.000080441 15 1 0.000740792 0.000020013 0.001080761 16 1 -0.005444800 0.001359044 -0.000732173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005444800 RMS 0.001274686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002727650 RMS 0.000522534 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -9.64D-04 DEPred=-6.59D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.6007D+00 1.0860D+00 Trust test= 1.46D+00 RLast= 3.62D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00344 0.00800 0.00960 0.01492 0.01568 Eigenvalues --- 0.02176 0.02652 0.03278 0.03362 0.03609 Eigenvalues --- 0.03861 0.05071 0.05245 0.06020 0.09883 Eigenvalues --- 0.10122 0.11414 0.11814 0.12202 0.12674 Eigenvalues --- 0.15957 0.16002 0.16215 0.18256 0.18413 Eigenvalues --- 0.21920 0.26934 0.27830 0.28034 0.30616 Eigenvalues --- 0.31920 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=-1.18573021D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77655 -0.77655 Iteration 1 RMS(Cart)= 0.02715385 RMS(Int)= 0.00036348 Iteration 2 RMS(Cart)= 0.00038256 RMS(Int)= 0.00014257 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R2 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R3 2.92526 0.00020 0.00627 -0.00091 0.00531 2.93056 R4 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R5 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R6 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 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 0.12384 5.14208 R13 5.01823 0.00048 0.10703 0.01695 0.12384 5.14207 R14 3.92596 0.00273 0.11845 0.03970 0.15840 4.08436 R15 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R16 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R17 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R18 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 A1 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A2 1.87573 0.00012 0.01176 -0.00553 0.00638 1.88211 A3 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A4 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A5 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A6 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A7 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A8 1.87573 0.00012 0.01176 -0.00553 0.00638 1.88211 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 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A12 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 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 2.15954 A22 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A23 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A24 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A25 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A26 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A27 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A28 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A29 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A30 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15954 D1 -1.43874 -0.00013 -0.05215 -0.01809 -0.07025 -1.50898 D2 0.56453 0.00003 -0.04476 -0.01787 -0.06261 0.50192 D3 2.66030 -0.00006 -0.04149 -0.01650 -0.05791 2.60239 D4 2.84118 -0.00029 -0.05954 -0.01830 -0.07788 2.76329 D5 -1.43874 -0.00013 -0.05215 -0.01809 -0.07025 -1.50898 D6 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148 D7 0.65703 -0.00022 -0.04889 -0.01671 -0.06555 0.59148 D8 2.66030 -0.00006 -0.04149 -0.01650 -0.05791 2.60239 D9 -1.52712 -0.00015 -0.03823 -0.01513 -0.05321 -1.58034 D10 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62469 D11 -0.54840 -0.00016 0.03287 -0.01467 0.01812 -0.53028 D12 -1.69333 0.00017 0.03940 0.00362 0.04304 -1.65028 D13 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793 D14 0.48722 -0.00007 0.02903 0.00117 0.03012 0.51734 D15 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763 D16 0.48722 -0.00007 0.02903 0.00117 0.03012 0.51734 D17 -2.64928 -0.00011 0.02256 -0.01075 0.01165 -2.63763 D18 -1.69332 0.00017 0.03940 0.00362 0.04304 -1.65029 D19 1.45336 0.00013 0.03292 -0.00830 0.02457 1.47793 D20 2.58809 -0.00013 0.03934 -0.00275 0.03659 2.62469 D21 -0.54840 -0.00016 0.03287 -0.01467 0.01812 -0.53028 D22 -3.11844 -0.00034 -0.01780 -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 0.01021 D26 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241 D27 -2.48661 0.00048 -0.01767 0.01645 -0.00126 -2.48787 D28 0.54392 0.00088 0.00540 0.01928 0.02439 0.56831 D29 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55505 D30 -1.43402 -0.00127 0.01503 -0.02855 -0.01351 -1.44753 D31 2.51121 -0.00089 0.01678 -0.02118 -0.00438 2.50683 D32 -1.43402 -0.00127 0.01503 -0.02855 -0.01351 -1.44753 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 -2.48661 0.00048 -0.01767 0.01645 -0.00126 -2.48787 D38 0.01787 -0.00030 -0.01103 0.00348 -0.00766 0.01021 D39 -3.09077 -0.00039 -0.02439 0.00289 -0.02164 -3.11241 D40 0.54392 0.00088 0.00540 0.01928 0.02439 0.56831 D41 -2.56588 0.00078 -0.00741 0.01856 0.01083 -2.55505 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.078040 0.001800 NO RMS Displacement 0.027209 0.001200 NO Predicted change in Energy=-4.162935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692786 2.518797 0.876383 2 1 0 -1.983810 1.556719 0.467808 3 1 0 -2.593793 2.963729 1.288799 4 6 0 -1.185766 3.398826 -0.295546 5 1 0 -0.129665 3.201229 -0.455133 6 1 0 -1.698322 3.079418 -1.196928 7 6 0 -0.704339 2.247647 1.995647 8 6 0 0.279757 3.022752 2.400176 9 1 0 -0.859777 1.311144 2.504846 10 1 0 0.917569 2.725213 3.210808 11 1 0 0.475392 3.978705 1.957265 12 6 0 -1.406342 4.894520 -0.163063 13 6 0 -1.461610 5.600639 0.946539 14 1 0 -1.515019 5.409831 -1.102812 15 1 0 -1.620504 6.661918 0.916615 16 1 0 -1.335304 5.158093 1.914262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084999 0.000000 3 H 1.086215 1.739477 0.000000 4 C 1.550786 2.147776 2.163792 0.000000 5 H 2.163792 2.644634 3.028140 1.086215 0.000000 6 H 2.147776 2.274084 2.644634 1.084999 1.739477 7 C 1.517664 2.109200 2.140665 2.608938 2.691820 8 C 2.542999 3.317686 3.081547 3.091296 2.890030 9 H 2.191854 2.339505 2.686376 3.508117 3.587055 10 H 3.508005 4.160220 4.010071 4.143946 3.842189 11 H 2.828539 3.759278 3.301048 2.858473 2.605807 12 C 2.608938 3.445632 2.691820 1.517664 2.140665 13 C 3.091296 4.105504 2.890030 2.542999 3.081547 14 H 3.508117 4.187252 3.587055 2.191854 2.686376 15 H 4.143947 5.137750 3.842189 3.508005 4.010071 16 H 2.858473 3.934804 2.605807 2.828539 3.301048 6 7 8 9 10 6 H 0.000000 7 C 3.445632 0.000000 8 C 4.105504 1.316387 0.000000 9 H 4.187252 1.077257 2.058907 0.000000 10 H 5.137750 2.082130 1.073525 2.378431 0.000000 11 H 3.934804 2.095184 1.071582 3.032887 1.827055 12 C 2.109200 3.486943 3.593973 4.500784 4.635672 13 C 3.317686 3.593973 3.433791 4.603292 4.365258 14 H 2.339505 4.500784 4.603291 5.499434 5.633114 15 H 4.160220 4.635672 4.365258 5.633114 5.215629 16 H 3.759279 2.979167 2.721069 3.920961 3.560248 11 12 13 14 15 11 H 0.000000 12 C 2.979166 0.000000 13 C 2.721069 1.316387 0.000000 14 H 3.920960 1.077257 2.058907 0.000000 15 H 3.560248 2.082130 1.073525 2.378431 0.000000 16 H 2.161348 2.095184 1.071582 3.032887 1.827055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591310 1.019689 -0.501584 2 1 0 1.010672 2.020181 -0.520968 3 1 0 0.208590 0.826588 -1.499633 4 6 0 -0.591310 1.019689 0.501584 5 1 0 -0.208590 0.826588 1.499633 6 1 0 -1.010671 2.020181 0.520968 7 6 0 1.731594 0.063654 -0.203163 8 6 0 1.664191 -1.092777 0.422135 9 1 0 2.690470 0.392491 -0.567727 10 1 0 2.543947 -1.689050 0.573610 11 1 0 0.740017 -1.493608 0.787547 12 6 0 -1.731594 0.063655 0.203163 13 6 0 -1.664191 -1.092777 -0.422135 14 1 0 -2.690470 0.392491 0.567728 15 1 0 -2.543947 -1.689050 -0.573610 16 1 0 -0.740017 -1.493608 -0.787547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4448288 2.5698567 2.0087979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5000780156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.683207834 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 0.000830196 0.000188967 0.000004083 2 1 -0.000115480 -0.000021215 -0.000284778 3 1 -0.000129218 -0.000348770 0.000253213 4 6 -0.000463062 0.000396505 0.000594397 5 1 0.000041278 0.000208532 -0.000396567 6 1 -0.000082422 -0.000294381 -0.000037831 7 6 -0.001031674 -0.000254808 0.001199157 8 6 -0.000304906 -0.000192501 -0.000382951 9 1 -0.000370447 0.000341724 -0.000043591 10 1 0.000356864 0.000690862 -0.000036350 11 1 0.002935349 -0.001139901 -0.001320708 12 6 0.001198361 0.000520636 -0.000927419 13 6 -0.000093820 -0.000443346 -0.000267020 14 1 0.000403814 -0.000288513 0.000097985 15 1 0.000094498 0.000028932 0.000772129 16 1 -0.003269331 0.000607276 0.000776251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003269331 RMS 0.000826336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001839880 RMS 0.000414865 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -5.74D-04 DEPred=-4.16D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 4.6007D+00 1.0122D+00 Trust test= 1.38D+00 RLast= 3.37D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00311 0.00786 0.00954 0.01396 0.01571 Eigenvalues --- 0.01957 0.02711 0.02920 0.03320 0.03681 Eigenvalues --- 0.03777 0.04954 0.05252 0.06217 0.09820 Eigenvalues --- 0.10089 0.11238 0.11781 0.12174 0.12592 Eigenvalues --- 0.15750 0.16001 0.16223 0.17798 0.18179 Eigenvalues --- 0.21932 0.27365 0.27888 0.28001 0.30920 Eigenvalues --- 0.32381 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37333 0.37676 0.50553 Eigenvalues --- 0.51127 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.63555943D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60708 -0.60172 -0.00536 Iteration 1 RMS(Cart)= 0.02212526 RMS(Int)= 0.00030652 Iteration 2 RMS(Cart)= 0.00028376 RMS(Int)= 0.00017788 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R2 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R3 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821 R4 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R5 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R6 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 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 5.14207 -0.00001 0.07592 0.03241 0.10816 5.25024 R14 4.08436 0.00184 0.09698 0.05961 0.15674 4.24110 R15 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R16 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R17 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R18 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 A1 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A2 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A3 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A4 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A5 1.91072 0.00000 -0.00183 -0.00285 -0.00460 1.90612 A6 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A7 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A8 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 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 1.91072 0.00000 -0.00183 -0.00285 -0.00460 1.90612 A12 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 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 -0.00056 2.35264 A21 2.15954 -0.00089 -0.00884 -0.00837 -0.01738 2.14216 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 -0.00056 2.35264 A27 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A28 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A29 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A30 2.15954 -0.00089 -0.00884 -0.00837 -0.01738 2.14216 D1 -1.50898 -0.00013 -0.04300 0.00116 -0.04192 -1.55090 D2 0.50192 -0.00017 -0.03832 -0.00050 -0.03885 0.46308 D3 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56754 D4 2.76329 -0.00010 -0.04769 0.00281 -0.04499 2.71830 D5 -1.50898 -0.00013 -0.04300 0.00116 -0.04192 -1.55090 D6 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356 D7 0.59148 -0.00018 -0.04013 0.00223 -0.03792 0.55356 D8 2.60239 -0.00021 -0.03544 0.00057 -0.03485 2.56754 D9 -1.58034 -0.00026 -0.03257 0.00164 -0.03085 -1.61119 D10 2.62469 -0.00043 0.02249 -0.01883 0.00356 2.62824 D11 -0.53028 -0.00015 0.01123 -0.01114 -0.00007 -0.53035 D12 -1.65028 -0.00054 0.02640 -0.02394 0.00240 -1.64789 D13 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670 D14 0.51734 -0.00037 0.01849 -0.02046 -0.00223 0.51511 D15 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349 D16 0.51734 -0.00037 0.01849 -0.02046 -0.00223 0.51511 D17 -2.63763 -0.00009 0.00723 -0.01277 -0.00586 -2.64349 D18 -1.65029 -0.00054 0.02640 -0.02394 0.00240 -1.64789 D19 1.47793 -0.00026 0.01514 -0.01625 -0.00123 1.47670 D20 2.62469 -0.00043 0.02249 -0.01883 0.00356 2.62824 D21 -0.53028 -0.00015 0.01123 -0.01114 -0.00007 -0.53035 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 -0.01255 0.02054 0.00772 0.64758 D25 0.01021 -0.00014 -0.00473 -0.00186 -0.00676 0.00346 D26 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176 D27 -2.48787 0.00054 -0.00089 0.01258 0.01149 -2.47638 D28 0.56831 0.00037 0.01484 0.00513 0.01954 0.58784 D29 -2.55505 0.00026 0.00653 0.01088 0.01697 -2.53807 D30 -1.44753 -0.00109 -0.00810 -0.03020 -0.03829 -1.48582 D31 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013 D32 -1.44753 -0.00109 -0.00810 -0.03020 -0.03829 -1.48582 D33 2.50683 -0.00058 -0.00254 -0.01398 -0.01670 2.49013 D34 0.63987 0.00083 -0.01255 0.02054 0.00772 0.64759 D35 3.13795 0.00015 -0.01639 0.00610 -0.01053 3.12742 D36 0.01532 0.00005 -0.02497 0.01213 -0.01312 0.00220 D37 -2.48787 0.00054 -0.00089 0.01258 0.01149 -2.47638 D38 0.01021 -0.00014 -0.00473 -0.00186 -0.00676 0.00346 D39 -3.11241 -0.00024 -0.01331 0.00417 -0.00935 -3.12176 D40 0.56831 0.00037 0.01484 0.00513 0.01954 0.58784 D41 -2.55505 0.00026 0.00653 0.01088 0.01697 -2.53807 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.089715 0.001800 NO RMS Displacement 0.022197 0.001200 NO Predicted change in Energy=-2.751531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693576 2.526793 0.884703 2 1 0 -2.006558 1.571070 0.479258 3 1 0 -2.580931 2.988251 1.306967 4 6 0 -1.176744 3.403960 -0.290446 5 1 0 -0.116211 3.218672 -0.430404 6 1 0 -1.669509 3.074739 -1.198491 7 6 0 -0.701845 2.237958 1.998913 8 6 0 0.295634 3.000916 2.392659 9 1 0 -0.870041 1.306098 2.512211 10 1 0 0.933609 2.706657 3.204114 11 1 0 0.504704 3.947002 1.935756 12 6 0 -1.411298 4.900281 -0.170343 13 6 0 -1.487550 5.606427 0.937651 14 1 0 -1.506789 5.411634 -1.113491 15 1 0 -1.644435 6.667891 0.910445 16 1 0 -1.382779 5.160832 1.906164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084320 0.000000 3 H 1.085656 1.738795 0.000000 4 C 1.554836 2.154187 2.167091 0.000000 5 H 2.167091 2.667487 3.024300 1.085656 0.000000 6 H 2.154187 2.278039 2.667487 1.084320 1.738795 7 C 1.519348 2.111011 2.138385 2.612710 2.684464 8 C 2.540803 3.317477 3.074657 3.086972 2.861245 9 H 2.194786 2.344095 2.685032 3.514254 3.589593 10 H 3.509147 4.166411 4.003805 4.141469 3.817591 11 H 2.820309 3.751383 3.291766 2.842206 2.552394 12 C 2.612710 3.443830 2.684464 1.519348 2.138385 13 C 3.086972 4.094337 2.861244 2.540803 3.074657 14 H 3.514254 4.187666 3.589593 2.194786 2.685032 15 H 4.141469 5.127829 3.817591 3.509147 4.003805 16 H 2.842206 3.912997 2.552393 2.820309 3.291767 6 7 8 9 10 6 H 0.000000 7 C 3.443830 0.000000 8 C 4.094337 1.316095 0.000000 9 H 4.187666 1.077092 2.060460 0.000000 10 H 5.127829 2.084922 1.073340 2.386094 0.000000 11 H 3.912997 2.092984 1.071237 3.032589 1.825143 12 C 2.111011 3.506702 3.618037 4.517434 4.658062 13 C 3.317477 3.618037 3.476418 4.620972 4.405398 14 H 2.344095 4.517434 4.620972 5.514217 5.649261 15 H 4.166411 4.658062 4.405398 5.649262 5.253437 16 H 3.751383 3.002576 2.778306 3.935628 3.615702 11 12 13 14 15 11 H 0.000000 12 C 3.002575 0.000000 13 C 2.778306 1.316095 0.000000 14 H 3.935627 1.077092 2.060460 0.000000 15 H 3.615702 2.084922 1.073340 2.386094 0.000000 16 H 2.244293 2.092984 1.071237 3.032589 1.825143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586749 1.008276 -0.510004 2 1 0 0.996088 2.011467 -0.552426 3 1 0 0.195440 0.792663 -1.499467 4 6 0 -0.586749 1.008276 0.510004 5 1 0 -0.195440 0.792663 1.499467 6 1 0 -0.996088 2.011467 0.552426 7 6 0 1.740457 0.065559 -0.212247 8 6 0 1.684003 -1.081410 0.430700 9 1 0 2.692048 0.393860 -0.595419 10 1 0 2.562598 -1.680387 0.576837 11 1 0 0.765783 -1.472156 0.820237 12 6 0 -1.740457 0.065559 0.212248 13 6 0 -1.684004 -1.081410 -0.430700 14 1 0 -2.692048 0.393861 0.595420 15 1 0 -2.562599 -1.680387 -0.576837 16 1 0 -0.765784 -1.472156 -0.820237 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4917829 2.5295327 2.0015550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2296161764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.683636254 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 0.001988741 0.000808515 -0.000347677 2 1 -0.000121016 -0.000182061 -0.000777157 3 1 -0.000535306 -0.000292178 0.000055802 4 6 -0.001114187 0.000586145 0.001773323 5 1 0.000241690 -0.000176055 -0.000534437 6 1 -0.000420303 -0.000681197 -0.000105276 7 6 -0.001403055 0.000215507 0.000516595 8 6 -0.000157013 0.000059946 -0.000523105 9 1 -0.000567777 0.000442695 0.000138942 10 1 0.000353235 0.000129297 -0.000129211 11 1 0.002359271 -0.000074386 -0.001193463 12 6 0.001332960 -0.000327244 -0.000630833 13 6 -0.000137829 -0.000530181 0.000042460 14 1 0.000685408 -0.000255103 0.000052820 15 1 -0.000240727 0.000050116 0.000312604 16 1 -0.002264092 0.000226183 0.001348612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359271 RMS 0.000817315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581060 RMS 0.000480154 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.28D-04 DEPred=-2.75D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 4.6007D+00 7.9068D-01 Trust test= 1.56D+00 RLast= 2.64D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00263 0.00778 0.00779 0.01196 0.01575 Eigenvalues --- 0.01761 0.02780 0.02856 0.03341 0.03782 Eigenvalues --- 0.03840 0.04915 0.05248 0.06249 0.09815 Eigenvalues --- 0.10161 0.11033 0.11993 0.12216 0.12542 Eigenvalues --- 0.15645 0.16001 0.16217 0.17240 0.18194 Eigenvalues --- 0.22184 0.27622 0.27904 0.29599 0.31268 Eigenvalues --- 0.33065 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37327 0.37971 0.50568 Eigenvalues --- 0.51034 0.68860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.83981314D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683207833830 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310 RFO step: Lambda=-7.04539163D-04 EMin= 2.63401395D-03 Iteration 1 RMS(Cart)= 0.02320932 RMS(Int)= 0.00050542 Iteration 2 RMS(Cart)= 0.00058569 RMS(Int)= 0.00020028 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R2 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R3 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581 R4 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R5 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R6 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 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 -0.09069 0.13299 0.04225 5.29248 R13 5.25024 -0.00049 -0.09069 0.13299 0.04225 5.29248 R14 4.24110 0.00158 -0.11476 0.22079 0.10610 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 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A2 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A3 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A4 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A5 1.90612 0.00021 0.00279 -0.00175 0.00099 1.90712 A6 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A7 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A8 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 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 1.90612 0.00021 0.00279 -0.00175 0.00099 1.90712 A12 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 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 2.14216 -0.00113 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 2.14216 -0.00113 0.01153 -0.02902 -0.01795 2.12421 D1 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53494 D2 0.46308 -0.00027 0.03902 -0.02863 0.01040 0.47347 D3 2.56754 -0.00028 0.03585 -0.02560 0.01043 2.57796 D4 2.71830 0.00021 0.04893 -0.02739 0.02152 2.73982 D5 -1.55090 -0.00003 0.04397 -0.02801 0.01596 -1.53494 D6 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56955 D7 0.55356 -0.00003 0.04081 -0.02498 0.01599 0.56955 D8 2.56754 -0.00028 0.03585 -0.02560 0.01043 2.57796 D9 -1.61119 -0.00028 0.03269 -0.02257 0.01046 -1.60073 D10 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206 D11 -0.53035 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213 D12 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69500 D13 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399 D14 0.51511 -0.00032 -0.01596 -0.02547 -0.04139 0.47372 D15 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047 D16 0.51511 -0.00032 -0.01596 -0.02547 -0.04139 0.47372 D17 -2.64349 0.00000 -0.00849 -0.02838 -0.03698 -2.68047 D18 -1.64789 -0.00051 -0.02353 -0.02375 -0.04711 -1.69500 D19 1.47670 -0.00019 -0.01606 -0.02666 -0.04271 1.43399 D20 2.62824 -0.00065 -0.02221 -0.02409 -0.04618 2.58206 D21 -0.53035 -0.00033 -0.01474 -0.02701 -0.04177 -0.57213 D22 3.12742 0.00041 0.01477 -0.00583 0.00867 3.13609 D23 0.00220 0.00016 0.02304 -0.00527 0.01788 0.02008 D24 0.64758 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 -2.47638 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 -1.48582 -0.00077 0.00806 -0.07459 -0.06647 -1.55229 D31 2.49013 -0.00009 -0.00006 -0.03240 -0.03288 2.45726 D32 -1.48582 -0.00077 0.00806 -0.07459 -0.06647 -1.55229 D33 2.49013 -0.00009 -0.00006 -0.03240 -0.03288 2.45726 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 -2.47638 0.00073 0.00301 0.03432 0.03702 -2.43936 D38 0.00346 0.00008 0.00701 -0.00277 0.00414 0.00760 D39 -3.12176 -0.00017 0.01528 -0.00221 0.01336 -3.10840 D40 0.58784 0.00028 -0.01252 0.03329 0.02056 0.60840 D41 -2.53807 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 0.095883 0.001800 NO RMS Displacement 0.023479 0.001200 NO Predicted change in Energy=-1.900481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692054 2.531195 0.887817 2 1 0 -1.998798 1.575381 0.476209 3 1 0 -2.586074 2.987003 1.303159 4 6 0 -1.173873 3.406563 -0.286399 5 1 0 -0.115371 3.213058 -0.433611 6 1 0 -1.674151 3.075400 -1.190360 7 6 0 -0.707872 2.244621 2.009497 8 6 0 0.310408 2.995247 2.375066 9 1 0 -0.899631 1.331239 2.545990 10 1 0 0.953014 2.713246 3.187324 11 1 0 0.526346 3.928428 1.893437 12 6 0 -1.398222 4.904859 -0.169437 13 6 0 -1.509725 5.600293 0.943179 14 1 0 -1.456049 5.420220 -1.112794 15 1 0 -1.663020 6.662610 0.928573 16 1 0 -1.429246 5.139816 1.908014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084939 0.000000 3 H 1.086067 1.738222 0.000000 4 C 1.553565 2.148325 2.167265 0.000000 5 H 2.167265 2.656512 3.028506 1.086067 0.000000 6 H 2.148325 2.265592 2.656512 1.084939 1.738222 7 C 1.519508 2.113136 2.139553 2.615034 2.694013 8 C 2.537146 3.309699 3.088472 3.075008 2.849105 9 H 2.194850 2.356218 2.670257 3.522018 3.610309 10 H 3.509596 4.166303 4.018727 4.131718 3.808206 11 H 2.807994 3.731182 3.304825 2.813321 2.517679 12 C 2.615034 3.444267 2.694013 1.519508 2.139553 13 C 3.075008 4.081319 2.849105 2.537146 3.088473 14 H 3.522018 4.195508 3.610309 2.194850 2.670256 15 H 4.131718 5.118327 3.808206 3.509596 4.018728 16 H 2.813321 3.883253 2.517679 2.807995 3.304826 6 7 8 9 10 6 H 0.000000 7 C 3.444267 0.000000 8 C 4.081319 1.316805 0.000000 9 H 4.195508 1.076505 2.064542 0.000000 10 H 5.118327 2.089361 1.073420 2.398656 0.000000 11 H 3.883253 2.090925 1.072111 3.033913 1.825611 12 C 2.113136 3.507306 3.611167 4.515849 4.647507 13 C 3.309699 3.611168 3.485606 4.600656 4.408663 14 H 2.356218 4.515849 4.600656 5.515076 5.623372 15 H 4.166302 4.647508 4.408663 5.623372 5.248149 16 H 3.731182 2.985437 2.800662 3.897790 3.633186 11 12 13 14 15 11 H 0.000000 12 C 2.985436 0.000000 13 C 2.800662 1.316805 0.000000 14 H 3.897789 1.076505 2.064542 0.000000 15 H 3.633186 2.089361 1.073420 2.398655 0.000000 16 H 2.300438 2.090926 1.072111 3.033913 1.825611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584463 1.003901 -0.511659 2 1 0 0.992264 2.008679 -0.546480 3 1 0 0.189364 0.799114 -1.502366 4 6 0 -0.584463 1.003901 0.511658 5 1 0 -0.189364 0.799115 1.502366 6 1 0 -0.992263 2.008679 0.546479 7 6 0 1.738927 0.057876 -0.226786 8 6 0 1.684034 -1.071102 0.448766 9 1 0 2.681159 0.368622 -0.644517 10 1 0 2.555427 -1.680316 0.596286 11 1 0 0.764861 -1.440155 0.859063 12 6 0 -1.738927 0.057876 0.226786 13 6 0 -1.684034 -1.071102 -0.448766 14 1 0 -2.681159 0.368622 0.644518 15 1 0 -2.555428 -1.680315 -0.596285 16 1 0 -0.764862 -1.440155 -0.859064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987566 2.5235304 2.0127098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3068345719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.684221350 A.U. after 10 cycles Convg = 0.8745D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001142980 0.000331995 -0.000229490 2 1 0.000069064 -0.000324200 0.000005698 3 1 -0.000313866 -0.000239888 -0.000014721 4 6 -0.000724205 0.000335835 0.000912159 5 1 0.000081493 -0.000130681 -0.000364081 6 1 -0.000210552 0.000098562 -0.000236345 7 6 -0.000436658 0.001593108 -0.000267106 8 6 -0.001284422 0.000572254 -0.000564952 9 1 -0.000165099 0.000046791 0.000204255 10 1 -0.000111308 -0.000141736 -0.000065090 11 1 0.002670468 -0.000684106 -0.001161531 12 6 0.000974825 -0.000734861 0.001144395 13 6 0.000867435 -0.001237252 -0.000114805 14 1 0.000243309 0.000077939 -0.000076751 15 1 -0.000031721 -0.000086362 -0.000168076 16 1 -0.002771745 0.000522603 0.000996440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771745 RMS 0.000813641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988371 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= 4.6007D+00 7.5198D-01 Trust test= 3.08D+00 RLast= 2.51D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00166 0.00372 0.00782 0.01203 0.01583 Eigenvalues --- 0.01728 0.02366 0.02871 0.03334 0.03895 Eigenvalues --- 0.03922 0.04935 0.05255 0.06176 0.09846 Eigenvalues --- 0.10350 0.10821 0.11594 0.12545 0.13194 Eigenvalues --- 0.15679 0.15967 0.16000 0.16979 0.18311 Eigenvalues --- 0.22562 0.27100 0.27860 0.28374 0.31601 Eigenvalues --- 0.32506 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37269 0.37430 0.37696 0.50612 Eigenvalues --- 0.50886 0.70833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42011419D-04. Matrix for removal 2 Erem= -231.682633850381 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=-1.45441772D-03 EMin= 1.66470443D-03 Iteration 1 RMS(Cart)= 0.05495972 RMS(Int)= 0.00294062 Iteration 2 RMS(Cart)= 0.00391107 RMS(Int)= 0.00123701 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123699 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123699 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R2 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R3 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921 R4 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R5 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R6 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 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 5.29248 -0.00081 -0.06872 0.13069 0.06122 5.35370 R13 5.29248 -0.00081 -0.06872 0.13069 0.06122 5.35370 R14 4.34720 0.00199 -0.09569 0.32535 0.23065 4.57784 R15 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R16 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R17 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R18 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 A1 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A2 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87333 A3 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A4 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A5 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A6 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A7 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A8 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87333 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 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A12 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 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 0.02724 0.03782 0.06490 -1.47004 D2 0.47347 0.00018 0.02480 0.03182 0.05673 0.53020 D3 2.57796 0.00011 0.02264 0.03226 0.05605 2.63401 D4 2.73982 0.00001 0.02969 0.04381 0.07307 2.81290 D5 -1.53494 0.00010 0.02724 0.03782 0.06490 -1.47004 D6 0.56955 0.00002 0.02509 0.03826 0.06422 0.63377 D7 0.56955 0.00002 0.02509 0.03826 0.06422 0.63377 D8 2.57796 0.00011 0.02264 0.03226 0.05605 2.63401 D9 -1.60073 0.00004 0.02049 0.03271 0.05537 -1.54536 D10 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46903 D11 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66624 D12 -1.69500 -0.00027 -0.00818 -0.11290 -0.12025 -1.81526 D13 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265 D14 0.47372 -0.00029 -0.00398 -0.10464 -0.10893 0.36479 D15 -2.68047 -0.00007 0.00036 -0.08898 -0.09001 -2.77049 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 -1.69500 -0.00027 -0.00818 -0.11290 -0.12025 -1.81526 D19 1.43399 -0.00005 -0.00384 -0.09725 -0.10134 1.33265 D20 2.58206 -0.00022 -0.00744 -0.10606 -0.11303 2.46903 D21 -0.57213 0.00000 -0.00310 -0.09041 -0.09412 -0.66624 D22 3.13609 0.00025 0.00860 0.01563 0.02263 -3.12447 D23 0.02008 -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 0.08804 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 2.45726 0.00033 0.00539 -0.07766 -0.07416 2.38310 D32 -1.55229 -0.00069 0.01650 -0.17403 -0.15649 -1.70878 D33 2.45726 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 0.03914 0.05923 D37 -2.43936 0.00070 -0.00408 0.08805 0.08204 -2.35732 D38 0.00760 0.00003 0.00408 -0.00057 0.00291 0.01051 D39 -3.10840 -0.00040 0.00818 0.01087 0.01943 -3.08897 D40 0.60840 0.00041 -0.01191 0.06818 0.05387 0.66227 D41 -2.50880 0.00000 -0.00793 0.07894 0.06951 -2.43929 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.237356 0.001800 NO RMS Displacement 0.057355 0.001200 NO Predicted change in Energy=-8.910996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689583 2.535728 0.889976 2 1 0 -1.967883 1.570481 0.476004 3 1 0 -2.605370 2.968250 1.284928 4 6 0 -1.172080 3.408830 -0.281607 5 1 0 -0.121532 3.191216 -0.456877 6 1 0 -1.697723 3.092011 -1.178184 7 6 0 -0.725228 2.275290 2.032645 8 6 0 0.336962 2.995371 2.332052 9 1 0 -0.963387 1.409927 2.625746 10 1 0 0.984718 2.741162 3.149173 11 1 0 0.571191 3.890559 1.787183 12 6 0 -1.358518 4.909831 -0.156153 13 6 0 -1.550268 5.577861 0.963389 14 1 0 -1.330446 5.440161 -1.091729 15 1 0 -1.690198 6.641910 0.974101 16 1 0 -1.534976 5.080592 1.915018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086520 0.000000 3 H 1.087073 1.736232 0.000000 4 C 1.550072 2.141683 2.168516 0.000000 5 H 2.168516 2.627938 3.041882 1.087073 0.000000 6 H 2.141683 2.263709 2.627938 1.086520 1.736232 7 C 1.517728 2.112836 2.138739 2.615407 2.720495 8 C 2.529375 3.284438 3.123222 3.046206 2.833143 9 H 2.192643 2.378272 2.631020 3.534383 3.658452 10 H 3.506858 4.151406 4.051630 4.107044 3.798676 11 H 2.784177 3.680875 3.345662 2.747899 2.450460 12 C 2.615407 3.452854 2.720495 1.517728 2.138739 13 C 3.046206 4.058453 2.833143 2.529375 3.123223 14 H 3.534384 4.223569 3.658453 2.192643 2.631020 15 H 4.107044 5.103391 3.798676 3.506858 4.051630 16 H 2.747899 3.818252 2.450459 2.784177 3.345662 6 7 8 9 10 6 H 0.000000 7 C 3.452854 0.000000 8 C 4.058453 1.317729 0.000000 9 H 4.223569 1.075798 2.071423 0.000000 10 H 5.103391 2.094657 1.073264 2.416873 0.000000 11 H 3.818252 2.085677 1.073829 3.035070 1.829517 12 C 2.112836 3.483202 3.568049 4.488253 4.595547 13 C 3.284437 3.568049 3.479099 4.525432 4.387557 14 H 2.378272 4.488253 4.525431 5.495192 5.534422 15 H 4.151406 4.595547 4.387557 5.534423 5.205953 16 H 3.680875 2.922199 2.833058 3.782278 3.653070 11 12 13 14 15 11 H 0.000000 12 C 2.922199 0.000000 13 C 2.833057 1.317729 0.000000 14 H 3.782278 1.075798 2.071423 0.000000 15 H 3.653070 2.094657 1.073264 2.416873 0.000000 16 H 2.422491 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 -0.511932 2 1 0 1.004440 2.002953 -0.521724 3 1 0 0.184414 0.834225 -1.509720 4 6 0 -0.581899 1.002009 0.511932 5 1 0 -0.184414 0.834225 1.509720 6 1 0 -1.004440 2.002953 0.521724 7 6 0 1.722427 0.033468 -0.257718 8 6 0 1.669111 -1.050268 0.489999 9 1 0 2.644076 0.295037 -0.747091 10 1 0 2.523801 -1.682533 0.637115 11 1 0 0.750310 -1.360935 0.950867 12 6 0 -1.722427 0.033468 0.257718 13 6 0 -1.669112 -1.050268 -0.490000 14 1 0 -2.644076 0.295037 0.747091 15 1 0 -2.523801 -1.682533 -0.637115 16 1 0 -0.750311 -1.360934 -0.950868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783667 2.5407011 2.0538484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8117923204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685262619 A.U. after 12 cycles Convg = 0.3163D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001023654 -0.000656809 -0.000063936 2 1 0.000508648 -0.000131149 0.000652798 3 1 0.000152916 0.000175000 -0.000538447 4 6 0.000321994 -0.000462132 -0.001079867 5 1 -0.000296694 -0.000404290 0.000304064 6 1 -0.000068792 0.000832593 0.000064232 7 6 0.002132986 0.002544159 -0.001635089 8 6 -0.003412543 0.001684781 -0.000743303 9 1 0.000379010 -0.000407970 0.000457512 10 1 -0.000535857 -0.000117253 0.000169625 11 1 0.003499973 -0.002028481 -0.000382102 12 6 -0.000996056 -0.000731084 0.003488433 13 6 0.002787580 -0.002681385 -0.000275486 14 1 -0.000226045 0.000651904 -0.000208158 15 1 0.000391897 -0.000112328 -0.000404290 16 1 -0.003615363 0.001844445 0.000194015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615363 RMS 0.001423334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639730 RMS 0.000744097 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.04D-03 DEPred=-8.91D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.6007D+00 1.8025D+00 Trust test= 1.17D+00 RLast= 6.01D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00350 0.00812 0.01245 0.01599 Eigenvalues --- 0.01799 0.02500 0.03105 0.03329 0.04212 Eigenvalues --- 0.04302 0.04998 0.05260 0.06385 0.09904 Eigenvalues --- 0.10293 0.10431 0.10893 0.12585 0.13013 Eigenvalues --- 0.15335 0.15734 0.16000 0.16935 0.18741 Eigenvalues --- 0.21733 0.26178 0.27697 0.28464 0.32400 Eigenvalues --- 0.33224 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37507 0.37651 0.50383 Eigenvalues --- 0.50803 0.71551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.55667676D-04. Matrix for removal 2 Erem= -231.683207833830 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=-1.13573121D-03 EMin= 1.15595233D-03 Iteration 1 RMS(Cart)= 0.05003094 RMS(Int)= 0.00979303 Iteration 2 RMS(Cart)= 0.00909201 RMS(Int)= 0.00131259 Iteration 3 RMS(Cart)= 0.00006932 RMS(Int)= 0.00131133 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R2 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R3 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222 R4 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R5 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R6 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 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 5.47898 R13 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R14 4.57784 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 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A2 1.87333 0.00076 0.00001 -0.00013 0.00098 1.87430 A3 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A4 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A5 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A6 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A7 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A8 1.87333 0.00076 0.00001 -0.00013 0.00098 1.87430 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 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A12 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 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 0.53020 0.00067 0.00009 0.05307 0.05321 0.58342 D3 2.63401 0.00064 0.00007 0.05336 0.05441 2.68842 D4 2.81290 -0.00005 0.00007 0.05834 0.05778 2.87068 D5 -1.47004 0.00031 0.00008 0.05570 0.05550 -1.41454 D6 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046 D7 0.63377 0.00028 0.00006 0.05599 0.05669 0.69046 D8 2.63401 0.00064 0.00007 0.05336 0.05441 2.68842 D9 -1.54536 0.00061 0.00005 0.05365 0.05560 -1.48976 D10 2.46903 0.00026 0.00032 -0.09797 -0.09750 2.37153 D11 -0.66624 0.00015 0.00031 -0.08899 -0.08946 -0.75570 D12 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461 D13 1.33265 0.00041 0.00032 -0.09125 -0.09131 1.24134 D14 0.36479 -0.00003 0.00032 -0.09831 -0.09872 0.26607 D15 -2.77049 -0.00015 0.00032 -0.08932 -0.09068 -2.86116 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 -1.81526 0.00052 0.00032 -0.10023 -0.09935 -1.91461 D19 1.33265 0.00041 0.00032 -0.09125 -0.09131 1.24134 D20 2.46903 0.00026 0.00032 -0.09797 -0.09750 2.37153 D21 -0.66624 0.00015 0.00031 -0.08899 -0.08946 -0.75570 D22 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433 D23 0.05923 -0.00077 -0.00001 0.00869 0.00731 0.06653 D24 0.79088 0.00060 -0.00035 0.08864 0.08563 0.87651 D25 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220 D26 -3.08897 -0.00065 0.00000 -0.00072 -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 -2.37877 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 0.87651 D35 -3.12447 -0.00009 0.00002 0.01170 0.01015 -3.11433 D36 0.05923 -0.00077 -0.00001 0.00869 0.00731 0.06653 D37 -2.35732 0.00072 -0.00034 0.07922 0.07718 -2.28014 D38 0.01051 0.00003 0.00002 0.00228 0.00169 0.01220 D39 -3.08897 -0.00065 0.00000 -0.00073 -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 -2.37877 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.233477 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-7.804024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688342 2.537273 0.889228 2 1 0 -1.941292 1.562102 0.480528 3 1 0 -2.619933 2.952925 1.265655 4 6 0 -1.172519 3.408563 -0.279552 5 1 0 -0.129683 3.170318 -0.474631 6 1 0 -1.717669 3.110988 -1.171874 7 6 0 -0.735133 2.308634 2.048372 8 6 0 0.364641 2.992894 2.293489 9 1 0 -1.013475 1.496676 2.697054 10 1 0 1.008746 2.762305 3.120052 11 1 0 0.631130 3.834886 1.683898 12 6 0 -1.326386 4.911931 -0.135648 13 6 0 -1.590569 5.560208 0.981375 14 1 0 -1.214397 5.458601 -1.055511 15 1 0 -1.710912 6.626052 1.008624 16 1 0 -1.658526 5.034822 1.914606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087188 0.000000 3 H 1.087347 1.735329 0.000000 4 C 1.546372 2.139661 2.165705 0.000000 5 H 2.165705 2.603961 3.045850 1.087347 0.000000 6 H 2.139661 2.275848 2.603961 1.087188 1.735329 7 C 1.518058 2.114300 2.140146 2.611586 2.733974 8 C 2.528691 3.263636 3.156853 3.025919 2.817504 9 H 2.192378 2.403770 2.598128 3.541298 3.693474 10 H 3.507350 4.136460 4.079514 4.090584 3.792657 11 H 2.774032 3.637444 3.394435 2.700007 2.383220 12 C 2.611586 3.461088 2.733974 1.518058 2.140146 13 C 3.025919 4.044589 2.817504 2.528691 3.156853 14 H 3.541298 4.250941 3.693475 2.192378 2.598128 15 H 4.090584 5.096621 3.792657 3.507350 4.079514 16 H 2.700007 3.767800 2.383219 2.774031 3.394435 6 7 8 9 10 6 H 0.000000 7 C 3.461088 0.000000 8 C 4.044589 1.318255 0.000000 9 H 4.250941 1.075890 2.073822 0.000000 10 H 5.096622 2.096528 1.072963 2.422834 0.000000 11 H 3.767800 2.080615 1.073111 3.032892 1.831819 12 C 2.114300 3.449156 3.527461 4.448155 4.546792 13 C 3.263636 3.527461 3.483617 4.448470 4.377058 14 H 2.403771 4.448154 4.448469 5.460675 5.444971 15 H 4.136460 4.546792 4.377058 5.444972 5.175250 16 H 3.637444 2.881431 2.899349 3.680597 3.705641 11 12 13 14 15 11 H 0.000000 12 C 2.881431 0.000000 13 C 2.899348 1.318255 0.000000 14 H 3.680596 1.075890 2.073822 0.000000 15 H 3.705640 2.096528 1.072963 2.422834 0.000000 16 H 2.595303 2.080615 1.073111 3.032892 1.831819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577558 1.003827 -0.514046 2 1 0 1.018642 1.997495 -0.507189 3 1 0 0.171622 0.865321 -1.513224 4 6 0 -0.577558 1.003827 0.514046 5 1 0 -0.171622 0.865321 1.513224 6 1 0 -1.018641 1.997495 0.507189 7 6 0 1.700818 0.008612 -0.285285 8 6 0 1.661321 -1.031736 0.523364 9 1 0 2.596598 0.215729 -0.844051 10 1 0 2.502846 -1.683843 0.656935 11 1 0 0.760453 -1.278919 1.051479 12 6 0 -1.700818 0.008612 0.285285 13 6 0 -1.661321 -1.031736 -0.523364 14 1 0 -2.596597 0.215729 0.844052 15 1 0 -2.502847 -1.683843 -0.656935 16 1 0 -0.760454 -1.278918 -1.051480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4388475 2.5557393 2.0917766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1915856894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686189351 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 -0.001197273 -0.000861311 0.000478417 2 1 0.000726321 -0.000123172 0.000790516 3 1 0.000344061 0.000107277 -0.000391184 4 6 0.000619593 -0.000059914 -0.001420113 5 1 -0.000383588 -0.000170315 0.000326746 6 1 -0.000139738 0.001058606 0.000165702 7 6 0.002482567 0.002218683 -0.001649627 8 6 -0.004901337 0.000962846 -0.001751121 9 1 0.000453571 -0.000464594 0.000421897 10 1 -0.000560718 0.000081673 0.000296065 11 1 0.003888222 -0.001276455 0.000416254 12 6 -0.001407930 -0.000504969 0.003401408 13 6 0.002894888 -0.004162539 -0.001519711 14 1 -0.000324411 0.000670569 -0.000211346 15 1 0.000577541 -0.000054842 -0.000268616 16 1 -0.003071768 0.002578457 0.000914712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901337 RMS 0.001627977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002823616 RMS 0.000795076 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -9.27D-04 DEPred=-7.80D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.6007D+00 1.8712D+00 Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00088 0.00331 0.00851 0.01338 0.01611 Eigenvalues --- 0.01887 0.02549 0.03263 0.03486 0.04481 Eigenvalues --- 0.04699 0.05112 0.05281 0.06406 0.09704 Eigenvalues --- 0.09755 0.09941 0.10485 0.11961 0.12595 Eigenvalues --- 0.14711 0.15602 0.15999 0.16357 0.19280 Eigenvalues --- 0.21241 0.26198 0.27511 0.28694 0.32940 Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49807 Eigenvalues --- 0.50943 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.69650045D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684221350490 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=-1.06654282D-03 EMin= 8.84856877D-04 Iteration 1 RMS(Cart)= 0.03405401 RMS(Int)= 0.00765142 Iteration 2 RMS(Cart)= 0.00669012 RMS(Int)= 0.00046346 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046214 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R2 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R3 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842 R4 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R5 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R6 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 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 5.47898 -0.00098 -0.02861 0.15732 0.12903 5.60801 R13 5.47897 -0.00098 -0.02861 0.15732 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 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A2 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A3 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A4 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A5 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A6 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A7 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A8 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 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 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A12 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 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 -0.02071 -0.01770 2.28854 A27 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A28 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A29 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A30 1.99793 -0.00173 0.01377 -0.08806 -0.07335 1.92457 D1 -1.41454 0.00032 -0.00813 0.05720 0.04909 -1.36545 D2 0.58342 0.00080 -0.00702 0.06155 0.05452 0.63794 D3 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007 D4 2.87068 -0.00017 -0.00924 0.05284 0.04366 2.91434 D5 -1.41454 0.00032 -0.00813 0.05720 0.04909 -1.36545 D6 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668 D7 0.69046 0.00026 -0.00851 0.05516 0.04622 0.73668 D8 2.68842 0.00075 -0.00740 0.05952 0.05165 2.74007 D9 -1.48976 0.00069 -0.00778 0.05748 0.04878 -1.44099 D10 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30613 D11 -0.75570 0.00014 0.01925 -0.07839 -0.05896 -0.81467 D12 -1.91461 0.00045 0.02257 -0.08697 -0.06482 -1.97943 D13 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296 D14 0.26607 -0.00007 0.02145 -0.08901 -0.06767 0.19840 D15 -2.86116 -0.00023 0.01908 -0.08074 -0.06123 -2.92239 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 -1.91461 0.00045 0.02257 -0.08697 -0.06482 -1.97943 D19 1.24134 0.00029 0.02020 -0.07870 -0.05838 1.18296 D20 2.37153 0.00030 0.02162 -0.08666 -0.06541 2.30612 D21 -0.75570 0.00014 0.01925 -0.07839 -0.05896 -0.81467 D22 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010 D23 0.06653 -0.00092 -0.00439 -0.00691 -0.01117 0.05536 D24 0.87651 0.00037 -0.02020 0.07484 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 -2.37877 -0.00022 -0.01503 0.04203 0.02730 -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 -0.03562 -0.01942 2.29968 D34 0.87651 0.00037 -0.02020 0.07484 0.05595 0.93247 D35 -3.11433 -0.00030 -0.00266 0.00604 0.00422 -3.11010 D36 0.06653 -0.00092 -0.00439 -0.00691 -0.01117 0.05536 D37 -2.28014 0.00055 -0.01772 0.06618 0.04924 -2.23090 D38 0.01220 -0.00012 -0.00018 -0.00262 -0.00249 0.00971 D39 -3.09012 -0.00074 -0.00192 -0.01557 -0.01789 -3.10801 D40 0.72546 0.00037 -0.01339 0.05428 0.04189 0.76735 D41 -2.37877 -0.00022 -0.01503 0.04203 0.02730 -2.35147 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.177297 0.001800 NO RMS Displacement 0.038697 0.001200 NO Predicted change in Energy=-6.364427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686905 2.533182 0.885471 2 1 0 -1.913504 1.547563 0.486732 3 1 0 -2.629511 2.932680 1.250461 4 6 0 -1.177573 3.406888 -0.281690 5 1 0 -0.141597 3.156289 -0.494474 6 1 0 -1.740711 3.133097 -1.170341 7 6 0 -0.738661 2.335465 2.052995 8 6 0 0.381315 2.992474 2.271498 9 1 0 -1.037972 1.560082 2.737341 10 1 0 1.012483 2.771637 3.110320 11 1 0 0.689836 3.789539 1.625463 12 6 0 -1.307764 4.909171 -0.115665 13 6 0 -1.613645 5.550420 0.992931 14 1 0 -1.144003 5.468388 -1.020979 15 1 0 -1.713761 6.618137 1.019804 16 1 0 -1.752348 5.024170 1.915797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087100 0.000000 3 H 1.086886 1.736231 0.000000 4 C 1.544360 2.142232 2.163443 0.000000 5 H 2.163443 2.586584 3.047049 1.086886 0.000000 6 H 2.142232 2.299928 2.586584 1.087100 1.736231 7 C 1.517026 2.110503 2.139168 2.606021 2.742231 8 C 2.531709 3.246436 3.179805 3.020040 2.819729 9 H 2.190310 2.414944 2.574458 3.541854 3.714295 10 H 3.506209 4.116183 4.092570 4.087251 3.804523 11 H 2.788354 3.619467 3.448608 2.696456 2.363561 12 C 2.606021 3.468460 2.742231 1.517026 2.139168 13 C 3.020040 4.045864 2.819728 2.531709 3.179805 14 H 3.541854 4.270620 3.714296 2.190310 2.574457 15 H 4.087251 5.102429 3.804523 3.506209 4.092570 16 H 2.696456 3.762312 2.363560 2.788354 3.448609 6 7 8 9 10 6 H 0.000000 7 C 3.468460 0.000000 8 C 4.045864 1.316719 0.000000 9 H 4.270620 1.076632 2.069572 0.000000 10 H 5.102429 2.091575 1.072737 2.410673 0.000000 11 H 3.762313 2.082719 1.071382 3.031842 1.828940 12 C 2.110503 3.413345 3.496464 4.407815 4.512159 13 C 3.246436 3.496465 3.486787 4.392853 4.370528 14 H 2.414944 4.407814 4.392852 5.423198 5.384286 15 H 4.116183 4.512159 4.370528 5.384286 5.157347 16 H 3.619467 2.876720 2.967630 3.631139 3.760994 11 12 13 14 15 11 H 0.000000 12 C 2.876719 0.000000 13 C 2.967629 1.316719 0.000000 14 H 3.631138 1.076632 2.069572 0.000000 15 H 3.760993 2.091575 1.072737 2.410673 0.000000 16 H 2.751885 2.082719 1.071382 3.031842 1.828941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576127 1.009703 -0.514140 2 1 0 1.039283 1.992960 -0.492248 3 1 0 0.166986 0.893454 -1.514346 4 6 0 -0.576127 1.009703 0.514140 5 1 0 -0.166986 0.893454 1.514346 6 1 0 -1.039283 1.992960 0.492248 7 6 0 1.679967 -0.008807 -0.300736 8 6 0 1.657835 -1.022392 0.539446 9 1 0 2.557400 0.159959 -0.901373 10 1 0 2.495230 -1.683574 0.650678 11 1 0 0.787921 -1.233825 1.128006 12 6 0 -1.679967 -0.008807 0.300736 13 6 0 -1.657836 -1.022392 -0.539446 14 1 0 -2.557400 0.159959 0.901374 15 1 0 -2.495231 -1.683574 -0.650678 16 1 0 -0.787921 -1.233824 -1.128007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958276 2.5713027 2.1155028 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4400897061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686984390 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 -0.000135052 -0.000474787 0.000279904 2 1 0.000303341 -0.000014643 0.000085817 3 1 0.000094393 0.000016685 -0.000181621 4 6 -0.000005558 0.000250557 -0.000509115 5 1 -0.000150862 -0.000106738 0.000089567 6 1 -0.000167906 0.000230625 0.000134964 7 6 0.000813639 0.000433599 -0.000776753 8 6 -0.002920080 0.000214709 -0.001539010 9 1 0.000090561 -0.000009877 0.000280531 10 1 -0.000224717 0.000290220 0.000472983 11 1 0.002973699 0.000145321 0.000179135 12 6 -0.000736577 -0.000310723 0.000902359 13 6 0.001279407 -0.002831117 -0.001135553 14 1 0.000081074 0.000283590 -0.000000738 15 1 0.000550212 0.000228863 0.000057645 16 1 -0.001845576 0.001653716 0.001659886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973699 RMS 0.000961774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568752 RMS 0.000443668 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -7.95D-04 DEPred=-6.36D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.6007D+00 1.4576D+00 Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00090 0.00336 0.00886 0.01342 0.01614 Eigenvalues --- 0.01956 0.02514 0.03302 0.03692 0.04514 Eigenvalues --- 0.04637 0.04936 0.05314 0.05416 0.07942 Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579 Eigenvalues --- 0.13927 0.15412 0.15997 0.16343 0.19726 Eigenvalues --- 0.21051 0.26253 0.27364 0.28573 0.33319 Eigenvalues --- 0.34099 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37397 0.37633 0.49354 Eigenvalues --- 0.51000 0.67546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.54133898D-05. Matrix for removal 2 Erem= -231.684221350490 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=-8.27006402D-04 EMin= 8.97727690D-04 Iteration 1 RMS(Cart)= 0.03940341 RMS(Int)= 0.00928929 Iteration 2 RMS(Cart)= 0.00826360 RMS(Int)= 0.00047554 Iteration 3 RMS(Cart)= 0.00006510 RMS(Int)= 0.00047351 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R2 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R3 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116 R4 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R5 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R6 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 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 0.12788 5.73589 R13 5.60801 -0.00069 -0.00715 0.13476 0.12788 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 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A2 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A3 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A4 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A5 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A6 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A7 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A8 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 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 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A12 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 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 -0.03160 -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 -0.03160 -0.03168 2.25686 A27 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A28 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A29 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A30 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 D1 -1.36545 0.00011 -0.00371 0.06339 0.05959 -1.30586 D2 0.63794 0.00023 -0.00350 0.06712 0.06368 0.70162 D3 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473 D4 2.91434 0.00000 -0.00392 0.05966 0.05551 2.96985 D5 -1.36545 0.00011 -0.00371 0.06339 0.05959 -1.30586 D6 0.73668 0.00023 -0.00366 0.06436 0.06057 0.79725 D7 0.73668 0.00023 -0.00366 0.06436 0.06057 0.79725 D8 2.74007 0.00034 -0.00345 0.06808 0.06466 2.80473 D9 -1.44099 0.00046 -0.00340 0.06905 0.06564 -1.37535 D10 2.30613 0.00006 0.00644 -0.08145 -0.07528 2.23084 D11 -0.81467 -0.00006 0.00568 -0.07982 -0.07431 -0.88897 D12 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05197 D13 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139 D14 0.19840 -0.00004 0.00633 -0.08443 -0.07846 0.11994 D15 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988 D16 0.19840 -0.00004 0.00633 -0.08443 -0.07846 0.11994 D17 -2.92239 -0.00015 0.00558 -0.08279 -0.07749 -2.99988 D18 -1.97943 0.00021 0.00663 -0.07907 -0.07254 -2.05198 D19 1.18296 0.00009 0.00587 -0.07743 -0.07157 1.11139 D20 2.30612 0.00006 0.00644 -0.08145 -0.07528 2.23084 D21 -0.81467 -0.00006 0.00568 -0.07982 -0.07431 -0.88897 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 0.80761 D29 -2.35147 -0.00007 -0.00373 0.03401 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 0.07060 0.06489 0.99736 D35 -3.11010 -0.00027 -0.00091 0.00148 0.00076 -3.10935 D36 0.05536 -0.00047 -0.00106 -0.00932 -0.01072 0.04464 D37 -2.23090 0.00054 -0.00491 0.06894 0.06393 -2.16697 D38 0.00971 -0.00014 -0.00013 -0.00018 -0.00021 0.00951 D39 -3.10801 -0.00034 -0.00027 -0.01097 -0.01168 -3.11969 D40 0.76735 0.00013 -0.00359 0.04427 0.04027 0.80762 D41 -2.35147 -0.00007 -0.00373 0.03401 0.02935 -2.32212 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.186115 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-5.265455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684900 2.524294 0.877117 2 1 0 -1.878665 1.527975 0.487241 3 1 0 -2.641104 2.901769 1.228766 4 6 0 -1.187896 3.402511 -0.286896 5 1 0 -0.161051 3.137688 -0.523389 6 1 0 -1.774120 3.154963 -1.168520 7 6 0 -0.742726 2.368509 2.053506 8 6 0 0.396227 2.999042 2.244581 9 1 0 -1.065038 1.641365 2.780106 10 1 0 1.008604 2.795413 3.102052 11 1 0 0.754072 3.745295 1.564200 12 6 0 -1.287745 4.901571 -0.090167 13 6 0 -1.634522 5.534340 1.010125 14 1 0 -1.061371 5.475718 -0.973163 15 1 0 -1.703251 6.604936 1.038882 16 1 0 -1.850835 5.013792 1.921225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087290 0.000000 3 H 1.086494 1.737378 0.000000 4 C 1.540521 2.142506 2.158654 0.000000 5 H 2.158654 2.561786 3.045713 1.086494 0.000000 6 H 2.142507 2.323696 2.561786 1.087290 1.737378 7 C 1.515208 2.109513 2.137382 2.597079 2.751431 8 C 2.535041 3.229151 3.204172 3.013405 2.826913 9 H 2.187501 2.435586 2.545439 3.538818 3.737547 10 H 3.504113 4.096335 4.103764 4.083889 3.824797 11 H 2.812741 3.606613 3.514437 2.704681 2.358955 12 C 2.597079 3.473289 2.751431 1.515208 2.137382 13 C 3.013405 4.047712 2.826913 2.535041 3.204173 14 H 3.538818 4.287823 3.737547 2.187501 2.545439 15 H 4.083889 5.109854 3.824797 3.504113 4.103764 16 H 2.704681 3.769350 2.358954 2.812741 3.514438 6 7 8 9 10 6 H 0.000000 7 C 3.473289 0.000000 8 C 4.047712 1.315787 0.000000 9 H 4.287823 1.077298 2.065278 0.000000 10 H 5.109854 2.085390 1.073186 2.394884 0.000000 11 H 3.769351 2.091737 1.071384 3.035475 1.825390 12 C 2.109513 3.362854 3.450569 4.349369 4.460872 13 C 3.229151 3.450569 3.474990 4.314209 4.343270 14 H 2.435586 4.349369 4.314208 5.365567 5.298699 15 H 4.096335 4.460873 4.343269 5.298700 5.111095 16 H 3.606612 2.871050 3.035303 3.567691 3.806830 11 12 13 14 15 11 H 0.000000 12 C 2.871049 0.000000 13 C 3.035303 1.315787 0.000000 14 H 3.567690 1.077298 2.065278 0.000000 15 H 3.806828 2.085390 1.073186 2.394884 0.000000 16 H 2.919263 2.091737 1.071384 3.035475 1.825390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575800 1.020513 -0.511621 2 1 0 1.062949 1.991633 -0.469074 3 1 0 0.165547 0.932561 -1.513832 4 6 0 -0.575800 1.020513 0.511621 5 1 0 -0.165547 0.932562 1.513832 6 1 0 -1.062949 1.991633 0.469074 7 6 0 1.651630 -0.028219 -0.315141 8 6 0 1.646210 -1.014513 0.555772 9 1 0 2.503948 0.091230 -0.963105 10 1 0 2.475157 -1.691379 0.635941 11 1 0 0.816297 -1.190727 1.210033 12 6 0 -1.651630 -0.028219 0.315141 13 6 0 -1.646210 -1.014513 -0.555772 14 1 0 -2.503948 0.091229 0.963106 15 1 0 -2.475157 -1.691378 -0.635941 16 1 0 -0.816298 -1.190726 -1.210034 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3269872 2.6063066 2.1483333 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8146659118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687543140 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 0.000223861 -0.000143607 0.000095091 2 1 0.000022598 0.000041412 -0.000125520 3 1 -0.000124991 -0.000162624 0.000180708 4 6 -0.000175519 0.000220692 -0.000016292 5 1 0.000096041 0.000116458 -0.000227900 6 1 -0.000060008 -0.000101070 0.000064537 7 6 -0.000415931 -0.000527276 0.000210156 8 6 -0.000456703 -0.000451718 -0.000708645 9 1 0.000008318 0.000210100 0.000013831 10 1 -0.000008350 0.000518492 0.000311438 11 1 0.001145038 0.000235391 0.000055091 12 6 0.000121049 0.000057029 -0.000690849 13 6 -0.000295577 -0.000747957 -0.000517681 14 1 0.000109710 -0.000021879 0.000178571 15 1 0.000436112 0.000163677 0.000385885 16 1 -0.000625647 0.000592880 0.000791579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145038 RMS 0.000374294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497502 RMS 0.000196104 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -5.59D-04 DEPred=-5.27D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.6007D+00 1.6151D+00 Trust test= 1.06D+00 RLast= 5.38D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00100 0.00342 0.00932 0.01375 0.01617 Eigenvalues --- 0.02019 0.02501 0.03337 0.03899 0.03917 Eigenvalues --- 0.04653 0.05071 0.05394 0.05557 0.07884 Eigenvalues --- 0.09561 0.09851 0.10446 0.11226 0.12550 Eigenvalues --- 0.13697 0.15166 0.15996 0.16350 0.20230 Eigenvalues --- 0.20710 0.26364 0.27169 0.28588 0.33385 Eigenvalues --- 0.34829 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37410 0.37625 0.48928 Eigenvalues --- 0.51053 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71714605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68006 -0.68595 0.02867 0.28789 -0.31067 Iteration 1 RMS(Cart)= 0.04889566 RMS(Int)= 0.00935935 Iteration 2 RMS(Cart)= 0.00827247 RMS(Int)= 0.00373587 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00373565 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R2 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R3 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484 R4 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R5 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R6 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 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 0.29245 0.01760 0.30717 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 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A2 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A3 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A4 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A5 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A6 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A7 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A8 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 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 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A12 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 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 0.70162 -0.00005 0.06182 0.00419 0.06666 0.76828 D3 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486 D4 2.96985 -0.00001 0.06151 0.00646 0.06626 3.03610 D5 -1.30586 -0.00003 0.06166 0.00533 0.06646 -1.23940 D6 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718 D7 0.79725 0.00010 0.06216 0.00591 0.06993 0.86718 D8 2.80473 0.00009 0.06232 0.00477 0.07013 2.87486 D9 -1.37535 0.00022 0.06282 0.00535 0.07360 -1.30175 D10 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929 D11 -0.88897 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050 D12 -2.05197 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479 D13 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860 D14 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568 D15 -2.99988 -0.00009 -0.08236 -0.00816 -0.09424 -3.09411 D16 0.11994 -0.00002 -0.08905 -0.00400 -0.09426 0.02568 D17 -2.99988 -0.00009 -0.08236 -0.00816 -0.09424 -3.09411 D18 -2.05198 -0.00010 -0.08857 -0.00628 -0.09281 -2.14479 D19 1.11139 -0.00016 -0.08189 -0.01044 -0.09279 1.01860 D20 2.23084 -0.00002 -0.08814 -0.00406 -0.09155 2.13929 D21 -0.88897 -0.00008 -0.08146 -0.00822 -0.09153 -0.98050 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 0.80761 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 -2.09594 D38 0.00951 -0.00019 0.00082 -0.00264 -0.00256 0.00695 D39 -3.11969 -0.00002 -0.00183 0.00036 -0.00229 -3.12198 D40 0.80762 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 0.000498 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.203372 0.001800 NO RMS Displacement 0.054425 0.001200 NO Predicted change in Energy=-1.001856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683391 2.516835 0.869896 2 1 0 -1.842747 1.510858 0.488060 3 1 0 -2.655637 2.865974 1.207262 4 6 0 -1.196552 3.398572 -0.291326 5 1 0 -0.180925 3.118614 -0.557975 6 1 0 -1.806827 3.177202 -1.164104 7 6 0 -0.750475 2.408129 2.057640 8 6 0 0.412354 3.007060 2.208824 9 1 0 -1.101204 1.746752 2.832292 10 1 0 1.009649 2.838503 3.084788 11 1 0 0.806048 3.689396 1.481175 12 6 0 -1.259941 4.893931 -0.061611 13 6 0 -1.660124 5.511212 1.030435 14 1 0 -0.955221 5.481935 -0.911265 15 1 0 -1.690871 6.583254 1.078029 16 1 0 -1.958455 4.980954 1.913542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087742 0.000000 3 H 1.086727 1.736197 0.000000 4 C 1.537175 2.142072 2.158323 0.000000 5 H 2.158323 2.537857 3.050260 1.086727 0.000000 6 H 2.142072 2.346835 2.537857 1.087742 1.736197 7 C 1.514228 2.112282 2.135979 2.587973 2.769588 8 C 2.534798 3.207043 3.230418 2.998768 2.831890 9 H 2.187000 2.470011 2.511899 3.534768 3.771316 10 H 3.501669 4.079436 4.118274 4.071749 3.842610 11 H 2.818842 3.570493 3.568797 2.690119 2.336245 12 C 2.587973 3.476634 2.769588 1.514228 2.135979 13 C 2.998768 4.041083 2.831890 2.534798 3.230418 14 H 3.534768 4.302937 3.771316 2.187000 2.511899 15 H 4.071749 5.108848 3.842610 3.501669 4.118274 16 H 2.690119 3.753259 2.336244 2.818842 3.568798 6 7 8 9 10 6 H 0.000000 7 C 3.476634 0.000000 8 C 4.041083 1.316718 0.000000 9 H 4.302937 1.077272 2.065901 0.000000 10 H 5.108848 2.082856 1.073539 2.389849 0.000000 11 H 3.753259 2.096836 1.072405 3.039242 1.826759 12 C 2.112282 3.306054 3.392894 4.278388 4.390404 13 C 3.207043 3.392894 3.457534 4.210729 4.300165 14 H 2.470011 4.278388 4.210728 5.290286 5.178503 15 H 4.079436 4.390404 4.300165 5.178504 5.034188 16 H 3.570492 2.845946 3.099062 3.469733 3.843378 11 12 13 14 15 11 H 0.000000 12 C 2.845945 0.000000 13 C 3.099061 1.316718 0.000000 14 H 3.469731 1.077272 2.065901 0.000000 15 H 3.843377 2.082856 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 1 0 1.085534 1.988563 -0.445562 3 1 0 0.166852 0.976329 -1.515976 4 6 0 -0.574835 1.030340 0.510188 5 1 0 -0.166852 0.976329 1.515976 6 1 0 -1.085534 1.988563 0.445562 7 6 0 1.618850 -0.052258 -0.334401 8 6 0 1.629366 -1.001787 0.577756 9 1 0 2.433333 0.005026 -1.037147 10 1 0 2.436948 -1.707164 0.630117 11 1 0 0.838813 -1.120519 1.292585 12 6 0 -1.618850 -0.052258 0.334401 13 6 0 -1.629366 -1.001787 -0.577756 14 1 0 -2.433332 0.005026 1.037147 15 1 0 -2.436948 -1.707163 -0.630117 16 1 0 -0.838814 -1.120518 -1.292586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2520688 2.6514031 2.1950516 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3228050838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687636978 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 0.000033295 -0.000655794 0.000247150 2 1 0.000156607 0.000014916 -0.000053408 3 1 0.000230129 0.000154490 0.000036769 4 6 -0.000229928 0.000342215 -0.000567696 5 1 -0.000057100 0.000121444 0.000245294 6 1 -0.000126504 0.000033092 0.000102483 7 6 0.000690293 -0.000118366 0.000440104 8 6 -0.001180260 -0.001483910 -0.000276374 9 1 0.000212206 0.000042486 -0.000016517 10 1 0.000376639 0.000690734 -0.000157036 11 1 0.000320949 -0.000318051 0.000901231 12 6 -0.000297109 0.000745379 0.000200843 13 6 -0.000109059 -0.000572179 -0.001825393 14 1 -0.000130590 0.000087671 0.000149564 15 1 0.000017573 -0.000062068 0.000799664 16 1 0.000092859 0.000977943 -0.000226678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825393 RMS 0.000526811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937530 RMS 0.000319260 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -9.38D-05 DEPred=-1.00D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.6007D+00 1.7622D+00 Trust test= 9.37D-01 RLast= 5.87D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00106 0.00351 0.00985 0.01398 0.01631 Eigenvalues --- 0.02091 0.02558 0.03370 0.03932 0.04118 Eigenvalues --- 0.04601 0.05091 0.05481 0.05496 0.08334 Eigenvalues --- 0.09753 0.09856 0.10395 0.11300 0.12511 Eigenvalues --- 0.13761 0.14901 0.15996 0.16359 0.20330 Eigenvalues --- 0.20759 0.26406 0.26900 0.28617 0.33480 Eigenvalues --- 0.35380 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37281 0.37406 0.37612 0.48514 Eigenvalues --- 0.51164 0.67391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54675612D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46766 0.80733 -0.27007 0.00770 -0.01262 Iteration 1 RMS(Cart)= 0.01378881 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 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R2 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R3 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867 R4 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R5 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R6 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 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 -0.07097 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 1.84942 0.00018 0.00194 -0.00046 0.00140 1.85082 A2 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A3 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A4 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A5 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A6 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A7 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A8 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 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 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A12 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 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 0.00252 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 0.00252 2.13867 A29 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A30 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 D1 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209 D2 0.76828 -0.00004 -0.01704 0.00431 -0.01269 0.75559 D3 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180 D4 3.03610 -0.00011 -0.01906 0.00650 -0.01269 3.02341 D5 -1.23940 -0.00007 -0.01805 0.00541 -0.01269 -1.25209 D6 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412 D7 0.86718 0.00010 -0.01963 0.00658 -0.01306 0.85412 D8 2.87486 0.00014 -0.01861 0.00548 -0.01306 2.86180 D9 -1.30175 0.00031 -0.02019 0.00666 -0.01343 -1.31517 D10 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740 D11 -0.98050 -0.00010 0.02687 -0.00949 0.01727 -0.96324 D12 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12680 D13 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574 D14 0.02568 -0.00014 0.02702 -0.00866 0.01819 0.04387 D15 -3.09411 -0.00025 0.02741 -0.00987 0.01734 -3.07677 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 -2.14479 0.00007 0.02789 -0.00991 0.01798 -2.12681 D19 1.01860 -0.00005 0.02828 -0.01112 0.01714 1.03574 D20 2.13929 0.00002 0.02648 -0.00828 0.01811 2.15740 D21 -0.98050 -0.00010 0.02687 -0.00949 0.01727 -0.96324 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 -0.00209 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 0.00122 -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 -2.09594 -0.00037 -0.01902 0.00372 -0.01547 -2.11141 D38 0.00695 -0.00016 0.00131 -0.00196 -0.00059 0.00636 D39 -3.12198 0.00002 -0.00209 0.00094 -0.00137 -3.12335 D40 0.84889 -0.00015 -0.00990 0.00122 -0.00909 0.83980 D41 -2.28055 0.00001 -0.01317 0.00396 -0.00988 -2.29043 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.051474 0.001800 NO RMS Displacement 0.013731 0.001200 NO Predicted change in Energy=-4.978749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681483 2.516103 0.871478 2 1 0 -1.845543 1.512422 0.486146 3 1 0 -2.650661 2.868546 1.213687 4 6 0 -1.197389 3.401012 -0.291162 5 1 0 -0.179595 3.126098 -0.554119 6 1 0 -1.805134 3.173878 -1.163989 7 6 0 -0.747054 2.395986 2.057433 8 6 0 0.409960 3.000940 2.220505 9 1 0 -1.092113 1.719513 2.821448 10 1 0 1.008885 2.824791 3.093843 11 1 0 0.802157 3.697586 1.506122 12 6 0 -1.268615 4.897700 -0.069964 13 6 0 -1.655508 5.520875 1.022377 14 1 0 -0.981093 5.482414 -0.927776 15 1 0 -1.692646 6.592918 1.064837 16 1 0 -1.938489 4.998400 1.914800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087554 0.000000 3 H 1.086568 1.736838 0.000000 4 C 1.539202 2.142681 2.158724 0.000000 5 H 2.158724 2.541946 3.049203 1.086568 0.000000 6 H 2.142681 2.342011 2.541946 1.087554 1.736838 7 C 1.514620 2.110997 2.135168 2.593988 2.770429 8 C 2.535562 3.211072 3.224688 3.008670 2.839327 9 H 2.187304 2.462556 2.516793 3.539331 3.769035 10 H 3.503180 4.082910 4.114508 4.081413 3.848492 11 H 2.822613 3.581286 3.562973 2.704879 2.352664 12 C 2.593988 3.478823 2.770429 1.514620 2.135168 13 C 3.008670 4.048623 2.839326 2.535562 3.224688 14 H 3.539331 4.302010 3.769035 2.187304 2.516792 15 H 4.081413 5.115633 3.848492 3.503180 4.114508 16 H 2.704879 3.768519 2.352664 2.822613 3.562974 6 7 8 9 10 6 H 0.000000 7 C 3.478823 0.000000 8 C 4.048623 1.315767 0.000000 9 H 4.302010 1.077219 2.063835 0.000000 10 H 5.115633 2.083588 1.073526 2.389567 0.000000 11 H 3.768519 2.097179 1.072136 3.038275 1.823558 12 C 2.110997 3.325119 3.414902 4.300266 4.415159 13 C 3.211072 3.414903 3.471562 4.243162 4.319586 14 H 2.462556 4.300266 4.243161 5.313044 5.215016 15 H 4.082910 4.415159 4.319586 5.215017 5.061019 16 H 3.581286 2.865732 3.098147 3.505633 3.847301 11 12 13 14 15 11 H 0.000000 12 C 2.865731 0.000000 13 C 3.098146 1.315767 0.000000 14 H 3.505632 1.077219 2.063835 0.000000 15 H 3.847300 2.083588 1.073526 2.389567 0.000000 16 H 3.061090 2.097179 1.072136 3.038275 1.823558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577417 1.028476 -0.508797 2 1 0 1.082809 1.989408 -0.445846 3 1 0 0.171592 0.967947 -1.514915 4 6 0 -0.577417 1.028476 0.508798 5 1 0 -0.171592 0.967947 1.514915 6 1 0 -1.082809 1.989408 0.445847 7 6 0 1.629540 -0.046250 -0.329700 8 6 0 1.639072 -1.005084 0.571294 9 1 0 2.452398 0.025388 -1.021201 10 1 0 2.451536 -1.704533 0.627253 11 1 0 0.843564 -1.141064 1.277092 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 -1.141063 -1.277093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708544 2.6299006 2.1751369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0296091346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687689465 A.U. after 10 cycles Convg = 0.4842D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085431 0.000020054 0.000074394 2 1 0.000000126 0.000030469 -0.000175159 3 1 0.000005864 0.000046316 0.000055542 4 6 -0.000008441 0.000102721 0.000051108 5 1 0.000049056 0.000041267 0.000033985 6 1 -0.000076514 -0.000152285 0.000050636 7 6 -0.000090083 -0.000232143 0.000162986 8 6 0.000355171 -0.000543827 -0.000261354 9 1 -0.000066114 0.000022942 -0.000073870 10 1 0.000077927 0.000364887 0.000072186 11 1 0.000027628 -0.000128679 0.000313235 12 6 0.000027316 0.000132047 -0.000265304 13 6 -0.000657772 0.000061277 -0.000231916 14 1 0.000017748 -0.000100073 -0.000004974 15 1 0.000172853 0.000035043 0.000336624 16 1 0.000079804 0.000299984 -0.000138121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657772 RMS 0.000193552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284487 RMS 0.000107049 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -5.25D-05 DEPred=-4.98D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6007D+00 3.1928D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00326 0.00972 0.01397 0.01626 Eigenvalues --- 0.01994 0.02571 0.03351 0.04016 0.04081 Eigenvalues --- 0.04700 0.05093 0.05331 0.05471 0.07045 Eigenvalues --- 0.09727 0.09855 0.10460 0.11334 0.12541 Eigenvalues --- 0.13435 0.14953 0.15996 0.16506 0.20159 Eigenvalues --- 0.20659 0.26618 0.26972 0.29027 0.33527 Eigenvalues --- 0.35294 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37392 0.37623 0.48616 Eigenvalues --- 0.51132 0.69561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.88212590D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49472 -0.33795 -0.24463 0.10774 -0.01987 Iteration 1 RMS(Cart)= 0.00489289 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R2 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R3 2.90867 -0.00003 0.00146 -0.00115 0.00030 2.90897 R4 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R5 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R6 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 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 0.03512 5.88977 R13 5.85465 0.00028 0.00936 0.02577 0.03512 5.88977 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 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A2 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A3 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A4 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A5 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A6 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A7 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A8 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 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 1.90647 -0.00008 -0.00086 0.00014 -0.00075 1.90572 A12 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 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 0.75559 -0.00010 -0.00034 -0.00655 -0.00689 0.74870 D3 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541 D4 3.02341 0.00000 0.00010 -0.00681 -0.00671 3.01670 D5 -1.25209 -0.00005 -0.00012 -0.00668 -0.00680 -1.25889 D6 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782 D7 0.85412 0.00000 0.00010 -0.00643 -0.00630 0.84782 D8 2.86180 -0.00004 -0.00012 -0.00630 -0.00639 2.85541 D9 -1.31517 0.00001 0.00010 -0.00605 -0.00590 -1.32107 D10 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651 D11 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637 D12 -2.12680 0.00000 -0.00057 0.00033 -0.00021 -2.12701 D13 1.03574 -0.00004 -0.00094 -0.00151 -0.00245 1.03329 D14 0.04387 0.00001 -0.00023 -0.00026 -0.00047 0.04340 D15 -3.07677 -0.00003 -0.00060 -0.00210 -0.00272 -3.07949 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 -2.12681 0.00000 -0.00057 0.00033 -0.00021 -2.12701 D19 1.03574 -0.00004 -0.00094 -0.00151 -0.00245 1.03329 D20 2.15740 -0.00005 -0.00008 -0.00084 -0.00089 2.15651 D21 -0.96324 -0.00010 -0.00045 -0.00269 -0.00314 -0.96637 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 0.83756 D41 -2.29043 0.00011 -0.00041 0.00050 0.00008 -2.29035 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.016759 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.053447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680285 2.517157 0.872885 2 1 0 -1.847097 1.514761 0.485375 3 1 0 -2.647921 2.871610 1.217442 4 6 0 -1.196919 3.402619 -0.289849 5 1 0 -0.177900 3.130106 -0.550645 6 1 0 -1.803283 3.172012 -1.162735 7 6 0 -0.744939 2.392751 2.057640 8 6 0 0.413964 2.994082 2.220711 9 1 0 -1.092497 1.717726 2.821761 10 1 0 1.012303 2.819090 3.094784 11 1 0 0.809840 3.689353 1.507208 12 6 0 -1.271602 4.899543 -0.071594 13 6 0 -1.661640 5.524339 1.018702 14 1 0 -0.981588 5.482800 -0.929521 15 1 0 -1.697399 6.596490 1.061718 16 1 0 -1.947357 5.004742 1.911781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 H 1.086589 1.737319 0.000000 4 C 1.539362 2.141894 2.158542 0.000000 5 H 2.158542 2.543402 3.048599 1.086589 0.000000 6 H 2.141894 2.337662 2.543402 1.087560 1.737319 7 C 1.514594 2.111311 2.134615 2.595154 2.769184 8 C 2.535739 3.211258 3.224390 3.010773 2.837115 9 H 2.186939 2.463598 2.514882 3.540040 3.768876 10 H 3.504002 4.084906 4.113929 4.083737 3.847398 11 H 2.824381 3.582221 3.564937 2.709005 2.350138 12 C 2.595154 3.478240 2.769184 1.514594 2.134615 13 C 3.010773 4.049142 2.837115 2.535739 3.224390 14 H 3.540040 4.300741 3.768877 2.186939 2.514882 15 H 4.083737 5.116498 3.847398 3.504002 4.113929 16 H 2.709005 3.771558 2.350138 2.824381 3.564938 6 7 8 9 10 6 H 0.000000 7 C 3.478240 0.000000 8 C 4.049142 1.315769 0.000000 9 H 4.300741 1.077189 2.063921 0.000000 10 H 5.116498 2.084546 1.073609 2.391177 0.000000 11 H 3.771558 2.097972 1.072010 3.038790 1.821743 12 C 2.111311 3.330919 3.424409 4.304363 4.423851 13 C 3.211258 3.424409 3.486425 4.250324 4.333413 14 H 2.463598 4.304363 4.250323 5.316033 5.221684 15 H 4.084906 4.423852 4.333412 5.221685 5.073913 16 H 3.582220 2.879163 3.116734 3.516152 3.864733 11 12 13 14 15 11 H 0.000000 12 C 2.879162 0.000000 13 C 3.116733 1.315769 0.000000 14 H 3.516151 1.077189 2.063921 0.000000 15 H 3.864732 2.084546 1.073609 2.391177 0.000000 16 H 3.081568 2.097973 1.072010 3.038790 1.821743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576591 1.026038 -0.509854 2 1 0 1.079030 1.988677 -0.449289 3 1 0 0.168679 0.962065 -1.514938 4 6 0 -0.576591 1.026038 0.509854 5 1 0 -0.168679 0.962065 1.514938 6 1 0 -1.079030 1.988677 0.449289 7 6 0 1.632074 -0.045524 -0.331797 8 6 0 1.647117 -1.002795 0.570784 9 1 0 2.451429 0.026122 -1.027398 10 1 0 2.459027 -1.703231 0.623968 11 1 0 0.856022 -1.139948 1.281109 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 -1.139947 -1.281110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2810472 2.6164453 2.1693136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9065010936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687705855 A.U. after 9 cycles Convg = 0.4518D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052485 0.000071523 -0.000030755 2 1 -0.000065529 0.000009634 -0.000044586 3 1 -0.000013353 -0.000075796 0.000029162 4 6 -0.000014936 -0.000011645 0.000091965 5 1 -0.000014609 0.000031204 -0.000074743 6 1 0.000025905 -0.000072825 -0.000020009 7 6 -0.000054939 0.000022712 0.000156845 8 6 0.000490620 -0.000278534 -0.000033224 9 1 -0.000030707 0.000020520 -0.000038401 10 1 -0.000061593 0.000056395 0.000060544 11 1 -0.000169170 -0.000042389 0.000020982 12 6 0.000131369 0.000099178 -0.000032248 13 6 -0.000493117 0.000274566 0.000029164 14 1 0.000011166 -0.000051683 0.000006546 15 1 0.000102567 0.000008951 0.000006252 16 1 0.000103841 -0.000061812 -0.000127494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493117 RMS 0.000131312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162190 RMS 0.000051954 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -1.64D-05 DEPred=-1.05D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.6007D+00 2.0241D-01 Trust test= 1.56D+00 RLast= 6.75D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00276 0.00969 0.01384 0.01627 Eigenvalues --- 0.01983 0.02701 0.03347 0.03611 0.04082 Eigenvalues --- 0.04406 0.04950 0.05091 0.05469 0.07032 Eigenvalues --- 0.09735 0.09864 0.10537 0.11592 0.12548 Eigenvalues --- 0.14864 0.14940 0.15997 0.16496 0.20662 Eigenvalues --- 0.21484 0.26521 0.26982 0.29191 0.33526 Eigenvalues --- 0.35325 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.37386 0.37627 0.48646 Eigenvalues --- 0.51134 0.69364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.21908886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62340 -0.50150 0.04382 -0.28373 0.11801 Iteration 1 RMS(Cart)= 0.00577260 RMS(Int)= 0.00012630 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R2 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R3 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952 R4 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R5 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R6 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 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 5.88977 0.00016 0.02656 0.01423 0.04071 5.93048 R13 5.88977 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 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A2 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A3 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A4 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A5 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A6 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A7 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A8 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 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 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A12 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 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 -0.00181 -0.00068 -0.00247 -1.26135 D2 0.74870 -0.00006 -0.00231 -0.00119 -0.00352 0.74518 D3 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309 D4 3.01670 0.00001 -0.00130 -0.00017 -0.00141 3.01530 D5 -1.25889 -0.00002 -0.00181 -0.00068 -0.00247 -1.26135 D6 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656 D7 0.84782 0.00000 -0.00108 -0.00018 -0.00126 0.84656 D8 2.85541 -0.00004 -0.00159 -0.00069 -0.00232 2.85309 D9 -1.32107 -0.00001 -0.00086 -0.00020 -0.00111 -1.32218 D10 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965 D11 -0.96637 -0.00001 -0.00625 -0.00097 -0.00716 -0.97354 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 0.04340 -0.00002 -0.00444 -0.00299 -0.00735 0.03604 D15 -3.07949 -0.00001 -0.00605 -0.00169 -0.00766 -3.08715 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 -2.12701 -0.00006 -0.00476 -0.00301 -0.00777 -2.13479 D19 1.03329 -0.00005 -0.00637 -0.00171 -0.00808 1.02521 D20 2.15651 -0.00002 -0.00464 -0.00226 -0.00686 2.14965 D21 -0.96637 -0.00001 -0.00625 -0.00097 -0.00716 -0.97354 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 1.05219 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 1.05220 D35 -3.11807 -0.00005 -0.00361 0.00071 -0.00292 -3.12099 D36 0.03787 0.00006 -0.00077 0.00102 0.00035 0.03822 D37 -2.11111 -0.00005 0.00253 -0.00009 0.00251 -2.10860 D38 0.00401 -0.00005 -0.00194 -0.00064 -0.00260 0.00141 D39 -3.12323 0.00005 0.00091 -0.00034 0.00066 -3.12257 D40 0.83756 -0.00003 -0.00042 -0.00092 -0.00117 0.83639 D41 -2.29035 0.00007 0.00227 -0.00062 0.00193 -2.28842 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.026548 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-5.713995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678852 2.518018 0.874329 2 1 0 -1.846811 1.516279 0.485518 3 1 0 -2.646155 2.871983 1.220248 4 6 0 -1.196687 3.404411 -0.288580 5 1 0 -0.177429 3.133300 -0.549805 6 1 0 -1.802621 3.172006 -1.161332 7 6 0 -0.743360 2.392060 2.059138 8 6 0 0.419217 2.987007 2.219272 9 1 0 -1.094788 1.722040 2.825764 10 1 0 1.016677 2.814227 3.094418 11 1 0 0.818498 3.677614 1.503128 12 6 0 -1.272240 4.901735 -0.071558 13 6 0 -1.669594 5.527106 1.015737 14 1 0 -0.975712 5.484203 -0.927680 15 1 0 -1.703056 6.599307 1.059993 16 1 0 -1.961406 5.007884 1.907073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087596 0.000000 3 H 1.086566 1.736869 0.000000 4 C 1.539654 2.141712 2.158935 0.000000 5 H 2.158935 2.544304 3.048931 1.086566 0.000000 6 H 2.141712 2.335701 2.544304 1.087596 1.736869 7 C 1.514855 2.112078 2.134173 2.596563 2.770613 8 C 2.535886 3.209957 3.226110 3.012424 2.836402 9 H 2.186964 2.466703 2.511333 3.541171 3.771957 10 H 3.504628 4.085412 4.114874 4.085581 3.848124 11 H 2.824325 3.579213 3.568317 2.710319 2.345780 12 C 2.596563 3.478761 2.770613 1.514855 2.134173 13 C 3.012424 4.049602 2.836402 2.535886 3.226110 14 H 3.541171 4.301204 3.771958 2.186964 2.511332 15 H 4.085582 5.117407 3.848124 3.504628 4.114874 16 H 2.710319 3.771638 2.345780 2.824325 3.568317 6 7 8 9 10 6 H 0.000000 7 C 3.478761 0.000000 8 C 4.049602 1.315747 0.000000 9 H 4.301204 1.077099 2.064021 0.000000 10 H 5.117407 2.085128 1.073635 2.392349 0.000000 11 H 3.771638 2.097903 1.072019 3.038798 1.821240 12 C 2.112078 3.334374 3.431488 4.305394 4.429473 13 C 3.209957 3.431488 3.501961 4.252661 4.347031 14 H 2.466703 4.305394 4.252660 5.315673 5.222610 15 H 4.085412 4.429473 4.347031 5.222611 5.085534 16 H 3.579213 2.889515 3.138276 3.520197 3.884700 11 12 13 14 15 11 H 0.000000 12 C 2.889514 0.000000 13 C 3.138275 1.315747 0.000000 14 H 3.520196 1.077099 2.064021 0.000000 15 H 3.884699 2.085128 1.073635 2.392348 0.000000 16 H 3.108159 2.097903 1.072019 3.038798 1.821240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575894 1.023941 -0.510862 2 1 0 1.076887 1.987471 -0.451873 3 1 0 0.166643 0.959254 -1.515330 4 6 0 -0.575893 1.023941 0.510862 5 1 0 -0.166643 0.959254 1.515330 6 1 0 -1.076887 1.987471 0.451873 7 6 0 1.633099 -0.046722 -0.335410 8 6 0 1.654990 -0.999458 0.571786 9 1 0 2.446890 0.021632 -1.037702 10 1 0 2.465622 -1.701660 0.621588 11 1 0 0.869003 -1.133262 1.288408 12 6 0 -1.633099 -0.046722 0.335410 13 6 0 -1.654991 -0.999458 -0.571786 14 1 0 -2.446889 0.021632 1.037703 15 1 0 -2.465622 -1.701660 -0.621588 16 1 0 -0.869004 -1.133262 -1.288409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2883069 2.6038827 2.1654407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7935054710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687713229 A.U. after 9 cycles Convg = 0.5825D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014673 0.000131578 -0.000028451 2 1 0.000006862 -0.000015851 0.000024606 3 1 -0.000023527 -0.000031027 -0.000013169 4 6 0.000062661 -0.000055049 0.000106680 5 1 -0.000006946 -0.000017568 -0.000036507 6 1 0.000000136 0.000027010 -0.000013198 7 6 -0.000038773 0.000107115 -0.000072837 8 6 0.000388032 0.000061192 0.000047639 9 1 -0.000036966 -0.000014793 0.000007126 10 1 -0.000090368 -0.000121612 0.000009500 11 1 -0.000175863 -0.000043690 -0.000054772 12 6 0.000043067 -0.000100268 0.000079836 13 6 -0.000206354 0.000228551 0.000248533 14 1 0.000021180 -0.000010381 -0.000032859 15 1 0.000003659 -0.000016664 -0.000150847 16 1 0.000067873 -0.000128543 -0.000121279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388032 RMS 0.000103344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175965 RMS 0.000048866 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -7.37D-06 DEPred=-5.71D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.6007D+00 2.4931D-01 Trust test= 1.29D+00 RLast= 8.31D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00069 0.00251 0.00969 0.01369 0.01629 Eigenvalues --- 0.01965 0.02651 0.03312 0.03343 0.04088 Eigenvalues --- 0.04519 0.05086 0.05199 0.05469 0.07343 Eigenvalues --- 0.09753 0.09877 0.10560 0.11504 0.12557 Eigenvalues --- 0.14924 0.15262 0.15997 0.16660 0.20700 Eigenvalues --- 0.21958 0.26924 0.26973 0.29308 0.33569 Eigenvalues --- 0.35372 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37485 0.37634 0.48657 Eigenvalues --- 0.51147 0.69271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.50285130D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46854 -0.55316 -0.05689 0.11965 0.02185 Iteration 1 RMS(Cart)= 0.00365798 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R2 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R3 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914 R4 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R5 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R6 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 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 0.02861 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 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A2 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A3 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A4 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A5 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A6 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A7 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A8 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 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 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A12 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 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 2.13960 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 2.13961 A29 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A30 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 D1 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097 D2 0.74518 0.00002 -0.00073 0.00108 0.00035 0.74553 D3 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305 D4 3.01530 0.00001 0.00026 0.00016 0.00042 3.01571 D5 -1.26135 0.00002 -0.00024 0.00062 0.00038 -1.26097 D6 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655 D7 0.84656 -0.00003 0.00026 -0.00026 0.00000 0.84655 D8 2.85309 -0.00002 -0.00023 0.00020 -0.00004 2.85305 D9 -1.32218 -0.00007 0.00027 -0.00068 -0.00042 -1.32261 D10 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431 D11 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813 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 0.03604 0.00000 -0.00392 -0.00118 -0.00511 0.03093 D15 -3.08715 0.00002 -0.00375 -0.00060 -0.00436 -3.09150 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 -2.13479 -0.00003 -0.00414 -0.00150 -0.00565 -2.14044 D19 1.02521 -0.00001 -0.00397 -0.00092 -0.00490 1.02031 D20 2.14965 -0.00001 -0.00370 -0.00164 -0.00534 2.14431 D21 -0.97354 0.00001 -0.00353 -0.00106 -0.00459 -0.97813 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 1.05219 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 1.05220 0.00002 0.00197 0.00059 0.00256 1.05475 D35 -3.12099 0.00003 -0.00070 0.00088 0.00018 -3.12080 D36 0.03822 0.00004 0.00072 0.00055 0.00127 0.03949 D37 -2.10860 0.00000 0.00179 -0.00002 0.00177 -2.10683 D38 0.00141 0.00001 -0.00088 0.00028 -0.00061 0.00080 D39 -3.12257 0.00002 0.00054 -0.00006 0.00048 -3.12209 D40 0.83639 -0.00001 0.00003 -0.00085 -0.00081 0.83558 D41 -2.28842 0.00000 0.00139 -0.00116 0.00024 -2.28818 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016563 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-1.294628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678450 2.519095 0.875180 2 1 0 -1.846383 1.517256 0.486554 3 1 0 -2.645850 2.872822 1.221052 4 6 0 -1.195958 3.405139 -0.287587 5 1 0 -0.176782 3.133980 -0.549056 6 1 0 -1.801864 3.172919 -1.160436 7 6 0 -0.742858 2.393095 2.059859 8 6 0 0.422372 2.983651 2.217398 9 1 0 -1.096543 1.726500 2.828451 10 1 0 1.019385 2.810890 3.092801 11 1 0 0.823167 3.670939 1.499006 12 6 0 -1.271667 4.902412 -0.070529 13 6 0 -1.674443 5.527761 1.014850 14 1 0 -0.970816 5.484751 -0.925247 15 1 0 -1.707457 6.599943 1.058850 16 1 0 -1.970171 5.008028 1.904519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087618 0.000000 3 H 1.086560 1.736719 0.000000 4 C 1.539448 2.141600 2.159060 0.000000 5 H 2.159060 2.544377 3.049227 1.086560 0.000000 6 H 2.141600 2.335761 2.544377 1.087618 1.736719 7 C 1.514818 2.111907 2.134271 2.596158 2.770522 8 C 2.535905 3.208330 3.227843 3.011909 2.834581 9 H 2.186798 2.467898 2.509609 3.540820 3.772866 10 H 3.504469 4.083949 4.115972 4.085083 3.846859 11 H 2.823826 3.576297 3.570480 2.709138 2.341533 12 C 2.596158 3.478494 2.770522 1.514818 2.134271 13 C 3.011909 4.048803 2.834581 2.535905 3.227844 14 H 3.540820 4.301258 3.772866 2.186798 2.509608 15 H 4.085083 5.116691 3.846859 3.504469 4.115972 16 H 2.709138 3.769806 2.341533 2.823826 3.570481 6 7 8 9 10 6 H 0.000000 7 C 3.478494 0.000000 8 C 4.048803 1.315802 0.000000 9 H 4.301258 1.077114 2.064199 0.000000 10 H 5.116691 2.084951 1.073593 2.392266 0.000000 11 H 3.769806 2.097588 1.071956 3.038676 1.821639 12 C 2.111907 3.333896 3.433077 4.303622 4.430580 13 C 3.208330 3.433078 3.509309 4.251200 4.353846 14 H 2.467898 4.303622 4.251199 5.313239 5.220646 15 H 4.083948 4.430580 4.353846 5.220647 5.092106 16 H 3.576297 2.892801 3.149643 3.519276 3.895750 11 12 13 14 15 11 H 0.000000 12 C 2.892800 0.000000 13 C 3.149642 1.315802 0.000000 14 H 3.519274 1.077114 2.064199 0.000000 15 H 3.895749 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 1 0 1.076109 1.986133 -0.453799 3 1 0 0.164077 0.958207 -1.515759 4 6 0 -0.574835 1.022670 0.511899 5 1 0 -0.164077 0.958207 1.515759 6 1 0 -1.076109 1.986133 0.453800 7 6 0 1.632318 -0.047920 -0.338012 8 6 0 1.658542 -0.997210 0.572755 9 1 0 2.442643 0.017860 -1.044568 10 1 0 2.469228 -1.699413 0.620725 11 1 0 0.875559 -1.128025 1.293112 12 6 0 -1.632318 -0.047920 0.338012 13 6 0 -1.658543 -0.997210 -0.572756 14 1 0 -2.442643 0.017860 1.044569 15 1 0 -2.469228 -1.699413 -0.620725 16 1 0 -0.875560 -1.128024 -1.293113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921975 2.5991228 2.1656059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7763722625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687715525 A.U. after 9 cycles Convg = 0.4047D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000768 0.000029548 -0.000016053 2 1 0.000002946 -0.000020392 0.000017241 3 1 0.000003932 -0.000009298 -0.000025809 4 6 0.000007279 -0.000019166 0.000026666 5 1 -0.000021017 -0.000017949 -0.000002042 6 1 -0.000003419 0.000019637 -0.000018013 7 6 -0.000006455 0.000084393 -0.000045822 8 6 0.000108698 0.000056459 0.000081087 9 1 -0.000002458 -0.000009454 0.000015229 10 1 -0.000017440 -0.000091992 -0.000016897 11 1 -0.000068237 -0.000017758 -0.000042416 12 6 0.000023689 -0.000056908 0.000073916 13 6 -0.000001968 0.000113765 0.000092909 14 1 0.000004810 0.000013205 -0.000011395 15 1 -0.000044389 -0.000006608 -0.000083893 16 1 0.000014798 -0.000067482 -0.000044710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113765 RMS 0.000045467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081846 RMS 0.000024120 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -2.30D-06 DEPred=-1.29D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.6007D+00 1.4147D-01 Trust test= 1.77D+00 RLast= 4.72D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00255 0.00970 0.01317 0.01630 Eigenvalues --- 0.01933 0.02466 0.03313 0.03343 0.04092 Eigenvalues --- 0.04815 0.05081 0.05187 0.05470 0.07002 Eigenvalues --- 0.09760 0.09878 0.10577 0.11203 0.12556 Eigenvalues --- 0.13192 0.14915 0.15997 0.16719 0.19874 Eigenvalues --- 0.20728 0.26661 0.26961 0.29041 0.33504 Eigenvalues --- 0.35401 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37324 0.37392 0.37638 0.48655 Eigenvalues --- 0.51156 0.69741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72522929D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76124 -0.81773 -0.08947 0.19707 -0.05112 Iteration 1 RMS(Cart)= 0.00206013 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R2 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R3 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883 R4 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R5 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R6 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 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 5.96328 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 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A2 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A3 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A4 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A5 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A6 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A7 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A8 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 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 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A12 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 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 2.13960 -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 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A29 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A30 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 D1 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001 D2 0.74553 0.00001 0.00082 0.00011 0.00093 0.74646 D3 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376 D4 3.01571 0.00001 0.00073 0.00028 0.00100 3.01672 D5 -1.26097 0.00001 0.00077 0.00019 0.00097 -1.26001 D6 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730 D7 0.84655 0.00000 0.00032 0.00042 0.00074 0.84730 D8 2.85305 0.00000 0.00037 0.00034 0.00071 2.85376 D9 -1.32261 -0.00002 -0.00009 0.00057 0.00048 -1.32213 D10 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090 D11 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030 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 0.03093 -0.00001 -0.00248 -0.00092 -0.00339 0.02754 D15 -3.09150 0.00001 -0.00160 -0.00056 -0.00215 -3.09366 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 -2.14044 0.00000 -0.00291 -0.00061 -0.00352 -2.14396 D19 1.02031 0.00001 -0.00204 -0.00024 -0.00228 1.01803 D20 2.14431 0.00000 -0.00263 -0.00078 -0.00341 2.14090 D21 -0.97813 0.00001 -0.00175 -0.00042 -0.00217 -0.98030 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 -2.10628 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 -2.10627 D38 0.00080 0.00003 0.00000 0.00034 0.00035 0.00115 D39 -3.12209 0.00000 0.00024 -0.00024 0.00001 -3.12208 D40 0.83558 0.00000 -0.00068 0.00007 -0.00062 0.83496 D41 -2.28818 -0.00002 -0.00044 -0.00049 -0.00093 -2.28911 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008620 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-4.724651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678213 2.519653 0.875595 2 1 0 -1.845803 1.517595 0.487282 3 1 0 -2.645808 2.873136 1.221037 4 6 0 -1.195613 3.405508 -0.287054 5 1 0 -0.176657 3.133933 -0.548768 6 1 0 -1.801700 3.173767 -1.159950 7 6 0 -0.742693 2.394045 2.060391 8 6 0 0.424080 2.981970 2.216577 9 1 0 -1.097419 1.729119 2.829989 10 1 0 1.021133 2.808265 3.091731 11 1 0 0.825634 3.667456 1.496916 12 6 0 -1.271011 4.902771 -0.069721 13 6 0 -1.676896 5.528253 1.014456 14 1 0 -0.968067 5.485120 -0.923731 15 1 0 -1.710554 6.600417 1.057721 16 1 0 -1.974732 5.008171 1.903195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087655 0.000000 3 H 1.086517 1.736633 0.000000 4 C 1.539284 2.141626 2.158894 0.000000 5 H 2.158894 2.544012 3.049087 1.086517 0.000000 6 H 2.141626 2.336285 2.544012 1.087655 1.736633 7 C 1.514832 2.111797 2.134453 2.595898 2.770477 8 C 2.536060 3.207370 3.229110 3.011803 2.833922 9 H 2.186760 2.468419 2.508986 3.540604 3.773235 10 H 3.504429 4.082683 4.117057 4.084953 3.846296 11 H 2.823605 3.574610 3.571829 2.708617 2.339671 12 C 2.595899 3.478514 2.770477 1.514832 2.134453 13 C 3.011803 4.048681 2.833921 2.536060 3.229111 14 H 3.540604 4.301469 3.773235 2.186760 2.508985 15 H 4.084954 5.116519 3.846296 3.504429 4.117057 16 H 2.708617 3.769025 2.339670 2.823605 3.571830 6 7 8 9 10 6 H 0.000000 7 C 3.478514 0.000000 8 C 4.048681 1.315830 0.000000 9 H 4.301469 1.077144 2.064187 0.000000 10 H 5.116519 2.084783 1.073564 2.391929 0.000000 11 H 3.769025 2.097315 1.071937 3.038481 1.822049 12 C 2.111797 3.333197 3.433652 4.302385 4.431214 13 C 3.207369 3.433653 3.513225 4.250338 4.358069 14 H 2.468419 4.302385 4.250337 5.311750 5.219808 15 H 4.082683 4.431214 4.358069 5.219809 5.097031 16 H 3.574610 2.894181 3.155629 3.518637 3.902231 11 12 13 14 15 11 H 0.000000 12 C 2.894180 0.000000 13 C 3.155628 1.315830 0.000000 14 H 3.518636 1.077144 2.064187 0.000000 15 H 3.902230 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 0.574266 1.022124 -0.512414 2 1 0 1.076045 1.985385 -0.454625 3 1 0 0.162521 0.958177 -1.515856 4 6 0 -0.574265 1.022124 0.512414 5 1 0 -0.162520 0.958177 1.515856 6 1 0 -1.076045 1.985385 0.454625 7 6 0 1.631638 -0.048765 -0.339570 8 6 0 1.660464 -0.996104 0.573188 9 1 0 2.440259 0.015706 -1.048240 10 1 0 2.471795 -1.697555 0.620612 11 1 0 0.879062 -1.125240 1.295533 12 6 0 -1.631638 -0.048765 0.339570 13 6 0 -1.660465 -0.996104 -0.573188 14 1 0 -2.440259 0.015705 1.048241 15 1 0 -2.471795 -1.697555 -0.620612 16 1 0 -0.879063 -1.125239 -1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938320 2.5967568 2.1657192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7671399970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687716133 A.U. after 9 cycles Convg = 0.2353D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012962 0.000008628 0.000020454 2 1 0.000010530 -0.000001352 0.000010150 3 1 -0.000006013 -0.000003200 0.000001500 4 6 0.000023973 0.000008933 -0.000002503 5 1 0.000003216 -0.000001260 -0.000006059 6 1 -0.000002491 0.000014170 0.000002953 7 6 0.000005354 -0.000008466 -0.000019865 8 6 -0.000044688 0.000021421 0.000019594 9 1 0.000001175 0.000000358 0.000004077 10 1 0.000012900 -0.000016112 -0.000015082 11 1 0.000012134 -0.000003484 -0.000005435 12 6 -0.000018426 -0.000012382 -0.000001446 13 6 0.000051586 -0.000010401 -0.000008337 14 1 0.000001532 0.000003958 0.000000335 15 1 -0.000024958 -0.000003115 -0.000004573 16 1 -0.000012862 0.000002303 0.000004236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051586 RMS 0.000014606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019303 RMS 0.000006568 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -6.08D-07 DEPred=-4.72D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.56D-02 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00252 0.00971 0.01261 0.01631 Eigenvalues --- 0.01897 0.02509 0.03272 0.03344 0.04014 Eigenvalues --- 0.04092 0.05079 0.05125 0.05471 0.07106 Eigenvalues --- 0.09760 0.09877 0.10595 0.11443 0.12556 Eigenvalues --- 0.12839 0.14912 0.15997 0.16538 0.19952 Eigenvalues --- 0.20748 0.26589 0.26952 0.29309 0.33539 Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48653 Eigenvalues --- 0.51160 0.70040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13137608D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08646 -0.06214 -0.09241 0.09761 -0.02952 Iteration 1 RMS(Cart)= 0.00016253 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R2 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R3 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888 R4 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R5 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R6 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 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 5.96328 -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 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A2 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A3 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A4 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A5 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A6 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A7 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A8 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 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 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A12 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 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 1.75455 A22 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A23 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A24 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A25 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A26 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A27 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A28 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A29 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A30 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 D1 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984 D2 0.74646 0.00001 0.00013 0.00011 0.00024 0.74669 D3 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373 D4 3.01672 0.00000 -0.00001 0.00011 0.00010 3.01682 D5 -1.26001 0.00001 0.00006 0.00011 0.00017 -1.25984 D6 0.84730 0.00000 -0.00004 -0.00006 -0.00009 0.84720 D7 0.84730 0.00000 -0.00004 -0.00006 -0.00009 0.84720 D8 2.85376 0.00000 0.00003 -0.00005 -0.00002 2.85373 D9 -1.32213 -0.00001 -0.00007 -0.00022 -0.00028 -1.32241 D10 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092 D11 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024 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 0.02754 0.00000 0.00007 0.00011 0.00018 0.02772 D15 -3.09366 0.00000 0.00015 0.00007 0.00022 -3.09344 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 -2.14396 0.00000 0.00008 -0.00010 -0.00002 -2.14397 D19 1.01803 0.00000 0.00016 -0.00014 0.00003 1.01806 D20 2.14090 0.00000 0.00002 0.00000 0.00002 2.14092 D21 -0.98030 0.00000 0.00010 -0.00004 0.00006 -0.98024 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 -2.10628 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 -2.28958 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 -2.10627 0.00000 -0.00007 -0.00009 -0.00016 -2.10643 D38 0.00115 0.00001 0.00012 0.00020 0.00032 0.00147 D39 -3.12208 0.00000 -0.00003 -0.00002 -0.00004 -3.12212 D40 0.83496 0.00000 -0.00006 -0.00006 -0.00011 0.83485 D41 -2.28911 -0.00002 -0.00020 -0.00026 -0.00047 -2.28957 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.588575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,12) 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) 106.0229 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9902 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.3375 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3974 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.1649 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.414 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3974 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.9902 -DE/DX = 0.0 ! ! A9 A(1,4,12) 116.414 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0229 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.1649 -DE/DX = 0.0 ! ! A12 A(6,4,12) 107.3375 -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(4,12,13) 127.114 -DE/DX = 0.0 ! ! A23 A(4,12,14) 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(2,1,4,5) -72.193 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 42.7687 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 163.5083 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 172.8452 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -72.193 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 48.5465 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 48.5465 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 163.5083 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -75.7522 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 122.6646 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -56.1668 -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) 1.578 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -177.2534 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 1.5779 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -177.2535 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -122.8397 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 58.3288 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 122.6646 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -56.1669 -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(4,12,13,11) 60.5386 -DE/DX = 0.0 ! ! D35 D(4,12,13,15) -178.715 -DE/DX = 0.0 ! ! D36 D(4,12,13,16) 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 -1.678213 2.519653 0.875595 2 1 0 -1.845803 1.517595 0.487282 3 1 0 -2.645808 2.873136 1.221037 4 6 0 -1.195613 3.405508 -0.287054 5 1 0 -0.176657 3.133933 -0.548768 6 1 0 -1.801700 3.173767 -1.159950 7 6 0 -0.742693 2.394045 2.060391 8 6 0 0.424080 2.981970 2.216577 9 1 0 -1.097419 1.729119 2.829989 10 1 0 1.021133 2.808265 3.091731 11 1 0 0.825634 3.667456 1.496916 12 6 0 -1.271011 4.902771 -0.069721 13 6 0 -1.676896 5.528253 1.014456 14 1 0 -0.968067 5.485120 -0.923731 15 1 0 -1.710554 6.600417 1.057721 16 1 0 -1.974732 5.008171 1.903195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087655 0.000000 3 H 1.086517 1.736633 0.000000 4 C 1.539284 2.141626 2.158894 0.000000 5 H 2.158894 2.544012 3.049087 1.086517 0.000000 6 H 2.141626 2.336285 2.544012 1.087655 1.736633 7 C 1.514832 2.111797 2.134453 2.595898 2.770477 8 C 2.536060 3.207370 3.229110 3.011803 2.833922 9 H 2.186760 2.468419 2.508986 3.540604 3.773235 10 H 3.504429 4.082683 4.117057 4.084953 3.846296 11 H 2.823605 3.574610 3.571829 2.708617 2.339671 12 C 2.595899 3.478514 2.770477 1.514832 2.134453 13 C 3.011803 4.048681 2.833921 2.536060 3.229111 14 H 3.540604 4.301469 3.773235 2.186760 2.508985 15 H 4.084954 5.116519 3.846296 3.504429 4.117057 16 H 2.708617 3.769025 2.339670 2.823605 3.571830 6 7 8 9 10 6 H 0.000000 7 C 3.478514 0.000000 8 C 4.048681 1.315830 0.000000 9 H 4.301469 1.077144 2.064187 0.000000 10 H 5.116519 2.084783 1.073564 2.391929 0.000000 11 H 3.769025 2.097315 1.071937 3.038481 1.822049 12 C 2.111797 3.333197 3.433652 4.302385 4.431214 13 C 3.207369 3.433653 3.513225 4.250338 4.358069 14 H 2.468419 4.302385 4.250337 5.311750 5.219808 15 H 4.082683 4.431214 4.358069 5.219809 5.097031 16 H 3.574610 2.894181 3.155629 3.518637 3.902231 11 12 13 14 15 11 H 0.000000 12 C 2.894180 0.000000 13 C 3.155628 1.315830 0.000000 14 H 3.518636 1.077144 2.064187 0.000000 15 H 3.902230 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 0.574266 1.022124 -0.512414 2 1 0 1.076045 1.985385 -0.454625 3 1 0 0.162521 0.958177 -1.515856 4 6 0 -0.574265 1.022124 0.512414 5 1 0 -0.162520 0.958177 1.515856 6 1 0 -1.076045 1.985385 0.454625 7 6 0 1.631638 -0.048765 -0.339570 8 6 0 1.660464 -0.996104 0.573188 9 1 0 2.440259 0.015706 -1.048240 10 1 0 2.471795 -1.697555 0.620612 11 1 0 0.879062 -1.125240 1.295533 12 6 0 -1.631638 -0.048765 0.339570 13 6 0 -1.660465 -0.996104 -0.573188 14 1 0 -2.440259 0.015705 1.048241 15 1 0 -2.471795 -1.697555 -0.620612 16 1 0 -0.879063 -1.125239 -1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938320 2.5967568 2.1657192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49745 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40768 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03979 1.05957 1.07817 Alpha virt. eigenvalues -- 1.09174 1.09404 1.11295 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33703 1.33741 1.36435 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42917 1.43969 Alpha virt. eigenvalues -- 1.44883 1.48463 1.51473 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70905 1.78136 1.99483 2.04427 2.26751 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429615 0.390265 0.382910 0.257366 -0.042183 -0.041963 2 H 0.390265 0.506681 -0.028480 -0.041963 -0.001064 -0.003291 3 H 0.382910 -0.028480 0.509692 -0.042183 0.003380 -0.001064 4 C 0.257366 -0.041963 -0.042183 5.429615 0.382910 0.390265 5 H -0.042183 -0.001064 0.003380 0.382910 0.509692 -0.028480 6 H -0.041963 -0.003291 -0.001064 0.390265 -0.028480 0.506681 7 C 0.268278 -0.050645 -0.048622 -0.072123 -0.002280 0.003273 8 C -0.069806 0.001055 0.000874 -0.003158 0.002151 -0.000034 9 H -0.042425 -0.000820 -0.000361 0.002273 0.000023 -0.000028 10 H 0.002537 -0.000058 -0.000053 0.000014 -0.000044 0.000000 11 H -0.002900 0.000025 0.000042 -0.001317 0.000036 0.000093 12 C -0.072123 0.003273 -0.002280 0.268278 -0.048622 -0.050645 13 C -0.003158 -0.000034 0.002151 -0.069806 0.000874 0.001055 14 H 0.002273 -0.000028 0.000023 -0.042425 -0.000361 -0.000820 15 H 0.000014 0.000000 -0.000044 0.002537 -0.000053 -0.000058 16 H -0.001317 0.000093 0.000036 -0.002900 0.000042 0.000025 7 8 9 10 11 12 1 C 0.268278 -0.069806 -0.042425 0.002537 -0.002900 -0.072123 2 H -0.050645 0.001055 -0.000820 -0.000058 0.000025 0.003273 3 H -0.048622 0.000874 -0.000361 -0.000053 0.000042 -0.002280 4 C -0.072123 -0.003158 0.002273 0.000014 -0.001317 0.268278 5 H -0.002280 0.002151 0.000023 -0.000044 0.000036 -0.048622 6 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.050645 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 H -0.000034 -0.000028 0.000000 0.000093 3 H 0.002151 0.000023 -0.000044 0.000036 4 C -0.069806 -0.042425 0.002537 -0.002900 5 H 0.000874 -0.000361 -0.000053 0.000042 6 H 0.001055 -0.000820 -0.000058 0.000025 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 H 0.224990 3 H 0.223980 4 C -0.457384 5 H 0.223980 6 H 0.224990 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 4 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= 2.237671399970D+02 E-N=-9.857920107375D+02 KE= 2.312699906714D+02 1|1|UNPC-CHWS-LAP80|FOpt|RHF|3-21G|C6H10|NHT10|30-Oct-2012|0||# opt hf /3-21g geom=connectivity||hxdn gauche||0,1|C,-1.6782130041,2.519653085 3,0.8755952512|H,-1.8458028304,1.5175949119,0.4872824225|H,-2.64580784 36,2.873135731,1.2210367486|C,-1.1956131035,3.405508493,-0.2870536713| H,-0.1766569429,3.133932864,-0.5487684005|H,-1.8016997298,3.1737673408 ,-1.1599504764|C,-0.742693247,2.3940454048,2.0603906771|C,0.4240795559 ,2.9819702582,2.2165768095|H,-1.0974188574,1.7291189203,2.8299885814|H ,1.0211325672,2.8082651552,3.0917306963|H,0.8256341602,3.6674563331,1. 4969161166|C,-1.2710112275,4.9027714376,-0.0697209928|C,-1.6768964602, 5.5282526371,1.0144556344|H,-0.968066746,5.4851199528,-0.9237311059|H, -1.7105542738,6.6004165117,1.0577207078|H,-1.9747322872,5.0081710132,1 .9031950214||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6877161|RMSD=2 .353e-009|RMSF=1.461e-005|Dipole=-0.0718832,-0.1146337,-0.1171805|Quad rupole=-0.8998964,-0.0258164,0.9257127,1.0949108,-0.472945,-0.5728294| PG=C01 [X(C6H10)]||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 3 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:19:10 2012.