Entering Link 1 = C:\G03W\l1.exe PID= 3684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 24-Nov-2015 ****************************************** %chk=C:\Documents and Settings\Administrator\Desktop\Computational Lab\Optimisin g Reactants and Products\b\react_guache2_HF321G_opt.chk Default route: MaxDisk=2000MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.7734 2.70016 2.41498 H -0.84724 2.99397 2.86308 H -1.9292 3.26132 1.51736 C -1.72764 1.19779 2.07972 H -0.92547 1.00892 1.39725 H -2.6538 0.90398 1.63162 C -1.50341 0.39013 3.37162 H -0.98324 -0.5442 3.33496 C -2.92792 2.97199 3.39722 H -3.42849 3.91762 3.38595 C -3.30991 2.01353 4.27586 H -4.11208 2.2024 4.95832 H -2.80934 1.06791 4.28713 C -1.96491 0.86277 4.55492 H -2.48508 1.7971 4.59158 H -1.80912 0.3016 5.45254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,15) 0.9093 estimate D2E/DX2 ! ! R15 R(13,14) 0.9093 estimate D2E/DX2 ! ! R16 R(13,15) 0.8541 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(9,11,15) 97.9187 estimate D2E/DX2 ! ! A22 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A23 A(12,11,15) 120.0388 estimate D2E/DX2 ! ! A24 A(11,13,14) 129.5621 estimate D2E/DX2 ! ! A25 A(7,14,13) 97.9189 estimate D2E/DX2 ! ! A26 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A27 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A28 A(13,14,16) 120.0387 estimate D2E/DX2 ! ! A29 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(11,15,14) 129.5618 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,14,13) 48.402 estimate D2E/DX2 ! ! D23 D(4,7,14,15) -0.0002 estimate D2E/DX2 ! ! D24 D(4,7,14,16) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,13) -131.598 estimate D2E/DX2 ! ! D26 D(8,7,14,15) 179.9998 estimate D2E/DX2 ! ! D27 D(8,7,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(1,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(1,9,11,13) 0.0001 estimate D2E/DX2 ! ! D30 D(1,9,11,15) 48.4021 estimate D2E/DX2 ! ! D31 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D32 D(10,9,11,13) -179.9999 estimate D2E/DX2 ! ! D33 D(10,9,11,15) -131.5979 estimate D2E/DX2 ! ! D34 D(9,11,13,14) 69.8751 estimate D2E/DX2 ! ! D35 D(12,11,13,14) -110.1248 estimate D2E/DX2 ! ! D36 D(9,11,15,14) -119.0338 estimate D2E/DX2 ! ! D37 D(12,11,15,14) 109.3936 estimate D2E/DX2 ! ! D38 D(11,13,14,7) -119.0336 estimate D2E/DX2 ! ! D39 D(11,13,14,16) 109.3936 estimate D2E/DX2 ! ! D40 D(7,14,15,11) 69.8754 estimate D2E/DX2 ! ! D41 D(16,14,15,11) -110.1247 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 -1.773403 2.700158 2.414980 2 1 0 -0.847239 2.993975 2.863078 3 1 0 -1.929197 3.261323 1.517360 4 6 0 -1.727640 1.197792 2.079718 5 1 0 -0.925474 1.008921 1.397254 6 1 0 -2.653804 0.903975 1.631620 7 6 0 -1.503413 0.390134 3.371620 8 1 0 -0.983241 -0.544199 3.334963 9 6 0 -2.927922 2.971991 3.397218 10 1 0 -3.428490 3.917615 3.385951 11 6 0 -3.309910 2.013531 4.275858 12 1 0 -4.112075 2.202402 4.958322 13 1 0 -2.809341 1.067908 4.287126 14 6 0 -1.964914 0.862767 4.554922 15 1 0 -2.485084 1.797100 4.591579 16 1 0 -1.809121 0.301602 5.452542 --------------------------------------------------------------------- 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 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 3.463607 3.572092 4.322095 2.272510 2.483995 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.790944 2.483995 3.463607 4.322095 11 C 2.509019 3.003658 3.327561 2.827019 3.870547 12 H 3.490808 3.959267 4.210284 3.870547 4.925447 13 H 2.691159 3.096367 3.641061 2.461624 3.450187 14 C 2.827019 2.941697 3.870547 2.509019 3.327561 15 H 2.461623 2.665101 3.450186 2.691159 3.641061 16 H 3.870547 3.857384 4.925447 3.490808 4.210284 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 2.732978 2.948875 4.018613 0.000000 10 H 3.572092 4.018613 5.088185 1.070000 0.000000 11 C 2.941697 2.591620 3.583385 1.355200 2.105120 12 H 3.857384 3.550642 4.468637 2.105120 2.425200 13 H 2.665103 1.732909 2.615366 2.105120 3.052261 14 C 3.003658 1.355200 2.105120 2.591620 3.583385 15 H 3.096369 2.105120 3.052261 1.732909 2.615366 16 H 3.959267 2.105120 2.425200 3.550642 4.468637 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.791968 2.562744 0.909316 0.000000 15 H 0.909318 1.716354 0.854141 1.070000 0.000000 16 H 2.562744 3.026698 1.716351 1.070000 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 -0.479369 1.216595 1.434320 3 1 0 -1.228614 2.090246 0.119621 4 6 0 0.668987 1.216595 -0.381255 5 1 0 1.228613 2.090247 -0.119621 6 1 0 0.479368 1.216595 -1.434320 7 6 0 1.474430 -0.040809 -0.004698 8 1 0 2.544041 -0.014311 -0.016095 9 6 0 -1.474430 -0.040810 0.004698 10 1 0 -2.544041 -0.014312 0.016095 11 6 0 -0.828512 -1.180887 -0.341108 12 1 0 -1.388138 -2.054538 -0.602742 13 1 0 0.241099 -1.207385 -0.352504 14 6 0 0.828513 -1.180886 0.341108 15 1 0 -0.241099 -1.207384 0.352508 16 1 0 1.388138 -2.054538 0.602741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373042 2.6292969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857588664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.009839749 A.U. after 16 cycles Convg = 0.6138D-08 -V/T = 1.9921 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473727 0.391505 0.377189 0.210389 -0.033481 -0.054040 2 H 0.391505 0.503203 -0.025563 -0.054040 0.000467 0.002980 3 H 0.377189 -0.025563 0.502183 -0.033481 -0.003746 0.000467 4 C 0.210389 -0.054040 -0.033481 5.473727 0.377190 0.391505 5 H -0.033481 0.000467 -0.003746 0.377190 0.502183 -0.025563 6 H -0.054040 0.002980 0.000467 0.391505 -0.025563 0.503204 7 C -0.103940 -0.007446 0.004551 0.309623 -0.040888 -0.057976 8 H 0.002461 0.000196 -0.000044 -0.025382 -0.000976 0.000319 9 C 0.309623 -0.057976 -0.040888 -0.103940 0.004551 -0.007446 10 H -0.025382 0.000319 -0.000976 0.002461 -0.000044 0.000196 11 C -0.131917 -0.004262 0.004917 0.030684 -0.001362 0.011675 12 H 0.002787 0.000050 -0.000079 -0.000568 0.000008 -0.000124 13 H -0.013654 -0.000915 0.000388 0.020809 -0.000690 0.004336 14 C 0.030684 0.011675 -0.001362 -0.131917 0.004917 -0.004262 15 H 0.020809 0.004336 -0.000690 -0.013654 0.000388 -0.000915 16 H -0.000568 -0.000124 0.000008 0.002787 -0.000079 0.000050 7 8 9 10 11 12 1 C -0.103940 0.002461 0.309623 -0.025382 -0.131917 0.002787 2 H -0.007446 0.000196 -0.057976 0.000319 -0.004262 0.000050 3 H 0.004551 -0.000044 -0.040888 -0.000976 0.004917 -0.000079 4 C 0.309623 -0.025382 -0.103940 0.002461 0.030684 -0.000568 5 H -0.040888 -0.000976 0.004551 -0.000044 -0.001362 0.000008 6 H -0.057976 0.000319 -0.007446 0.000196 0.011675 -0.000124 7 C 5.484744 0.412172 0.023438 -0.000165 -0.108051 0.002212 8 H 0.412172 0.422575 -0.000165 0.000000 -0.000621 0.000002 9 C 0.023438 -0.000165 5.484745 0.412172 0.526016 -0.028927 10 H -0.000165 0.000000 0.412172 0.422575 -0.041535 -0.003487 11 C -0.108051 -0.000621 0.526016 -0.041535 6.670523 0.337461 12 H 0.002212 0.000002 -0.028927 -0.003487 0.337461 0.400725 13 H -0.146138 -0.002574 -0.005553 0.002209 0.656748 -0.033573 14 C 0.526016 -0.041535 -0.108052 -0.000621 -0.797754 0.025018 15 H -0.005553 0.002209 -0.146138 -0.002575 -0.481881 0.021145 16 H -0.028927 -0.003486 0.002212 0.000002 0.025017 -0.001514 13 14 15 16 1 C -0.013654 0.030684 0.020809 -0.000568 2 H -0.000915 0.011675 0.004336 -0.000124 3 H 0.000388 -0.001362 -0.000690 0.000008 4 C 0.020809 -0.131917 -0.013654 0.002787 5 H -0.000690 0.004917 0.000388 -0.000079 6 H 0.004336 -0.004262 -0.000915 0.000050 7 C -0.146138 0.526016 -0.005553 -0.028927 8 H -0.002574 -0.041535 0.002209 -0.003486 9 C -0.005553 -0.108052 -0.146138 0.002212 10 H 0.002209 -0.000621 -0.002575 0.000002 11 C 0.656748 -0.797754 -0.481881 0.025017 12 H -0.033573 0.025018 0.021145 -0.001514 13 H 0.989375 -0.481887 -0.459110 0.021145 14 C -0.481887 6.670529 0.656749 0.337461 15 H -0.459110 0.656749 0.989371 -0.033573 16 H 0.021145 0.337461 -0.033573 0.400725 Mulliken atomic charges: 1 1 C -0.456191 2 H 0.235596 3 H 0.217125 4 C -0.456191 5 H 0.217125 6 H 0.235596 7 C -0.263672 8 H 0.234849 9 C -0.263672 10 H 0.234850 11 C -0.695657 12 H 0.278866 13 H 0.449085 14 C -0.695660 15 H 0.449083 16 H 0.278866 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003469 2 H 0.000000 3 H 0.000000 4 C -0.003469 5 H 0.000000 6 H 0.000000 7 C -0.028822 8 H 0.000000 9 C -0.028822 10 H 0.000000 11 C 0.032292 12 H 0.000000 13 H 0.000000 14 C 0.032291 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 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= -294.5710 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= 2.432857588664D+02 E-N=-1.024390546733D+03 KE= 2.328571897314D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035821777 0.004144736 0.011463785 2 1 0.011785268 0.001685509 0.004567608 3 1 0.000937814 0.010712085 -0.007505481 4 6 0.019001236 -0.013832951 0.029654728 5 1 0.006029008 -0.006699367 -0.009525223 6 1 -0.011350014 -0.001434792 -0.005631645 7 6 0.030889955 0.010486009 -0.025697045 8 1 -0.009520215 -0.005691847 -0.000511609 9 6 -0.003590094 0.005237713 -0.041038473 10 1 0.006359675 0.003871466 0.008237770 11 6 -0.423409773 0.180968934 -0.151253782 12 1 0.005119897 -0.006041808 0.011987839 13 1 -0.405394839 -0.071686696 -0.151354021 14 6 0.437253795 -0.172998271 0.117420744 15 1 0.384401499 0.059598469 0.202663627 16 1 -0.012691433 0.001680812 0.006521177 ------------------------------------------------------------------- Cartesian Forces: Max 0.437253795 RMS 0.134026766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395527588 RMS 0.064232244 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 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 0.637441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77426996D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.03020376 RMS(Int)= 0.00093778 Iteration 2 RMS(Cart)= 0.00058121 RMS(Int)= 0.00049185 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00049185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01258 0.00000 0.00800 0.00800 2.03001 R2 2.02201 0.01178 0.00000 0.00749 0.00749 2.02950 R3 2.91018 0.02425 0.00000 0.01619 0.01633 2.92651 R4 2.91018 0.01797 0.00000 0.00211 0.00207 2.91225 R5 2.02201 0.01178 0.00000 0.00749 0.00749 2.02950 R6 2.02201 0.01258 0.00000 0.00800 0.00800 2.03001 R7 2.91018 0.01797 0.00000 0.00211 0.00207 2.91225 R8 2.02201 0.00036 0.00000 0.00023 0.00023 2.02224 R9 2.56096 0.01397 0.00000 0.00799 0.00791 2.56887 R10 2.02201 0.00036 0.00000 0.00023 0.00023 2.02224 R11 2.56096 0.01397 0.00000 0.00799 0.00791 2.56887 R12 2.02201 0.00274 0.00000 0.00174 0.00174 2.02375 R13 2.02201 0.05918 0.00000 0.04794 0.04710 2.06911 R14 1.71836 0.39553 0.00000 0.18708 0.18658 1.90494 R15 1.71836 0.39553 0.00000 0.18708 0.18658 1.90494 R16 1.61409 0.13864 0.00000 0.08137 0.08463 1.69872 R17 2.02201 0.05918 0.00000 0.04794 0.04710 2.06911 R18 2.02201 0.00274 0.00000 0.00174 0.00174 2.02375 A1 1.91063 0.00266 0.00000 0.00023 0.00029 1.91092 A2 1.91063 -0.03266 0.00000 -0.01755 -0.01749 1.89314 A3 1.91063 0.01301 0.00000 0.00421 0.00402 1.91466 A4 1.91063 0.01788 0.00000 0.00921 0.00901 1.91964 A5 1.91063 -0.03134 0.00000 -0.01545 -0.01550 1.89514 A6 1.91063 0.03045 0.00000 0.01936 0.01971 1.93034 A7 1.91063 0.01788 0.00000 0.00921 0.00901 1.91964 A8 1.91063 -0.03266 0.00000 -0.01755 -0.01749 1.89314 A9 1.91063 0.03045 0.00000 0.01936 0.01971 1.93034 A10 1.91063 0.00266 0.00000 0.00023 0.00029 1.91092 A11 1.91063 -0.03134 0.00000 -0.01545 -0.01550 1.89514 A12 1.91063 0.01301 0.00000 0.00421 0.00402 1.91466 A13 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09451 A14 2.09440 0.00757 0.00000 0.00193 0.00180 2.09620 A15 2.09440 -0.00494 0.00000 -0.00199 -0.00194 2.09246 A16 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09451 A17 2.09440 0.00757 0.00000 0.00193 0.00180 2.09620 A18 2.09440 -0.00494 0.00000 -0.00199 -0.00194 2.09246 A19 2.09440 0.02514 0.00000 0.01492 0.01493 2.10932 A20 2.09440 -0.02149 0.00000 -0.00911 -0.00923 2.08516 A21 1.70900 -0.02278 0.00000 -0.00768 -0.00723 1.70177 A22 2.09440 -0.00365 0.00000 -0.00581 -0.00569 2.08870 A23 2.09507 0.00719 0.00000 -0.00260 -0.00243 2.09264 A24 2.26129 -0.00038 0.00000 -0.00299 -0.00168 2.25960 A25 1.70901 -0.02278 0.00000 -0.00768 -0.00723 1.70177 A26 2.09440 -0.02149 0.00000 -0.00911 -0.00923 2.08516 A27 2.09440 0.02514 0.00000 0.01492 0.01493 2.10932 A28 2.09507 0.00719 0.00000 -0.00260 -0.00243 2.09264 A29 2.09440 -0.00365 0.00000 -0.00581 -0.00569 2.08870 A30 2.26128 -0.00038 0.00000 -0.00298 -0.00168 2.25960 D1 -1.04720 -0.00805 0.00000 -0.00634 -0.00637 -1.05356 D2 3.14159 -0.00226 0.00000 -0.00151 -0.00146 3.14014 D3 1.04720 -0.01684 0.00000 -0.00777 -0.00753 1.03967 D4 1.04720 -0.01385 0.00000 -0.01117 -0.01128 1.03592 D5 -1.04720 -0.00805 0.00000 -0.00634 -0.00637 -1.05356 D6 3.14159 -0.02264 0.00000 -0.01260 -0.01244 3.12915 D7 3.14159 -0.02264 0.00000 -0.01260 -0.01244 3.12915 D8 1.04720 -0.01684 0.00000 -0.00777 -0.00753 1.03967 D9 -1.04720 -0.03142 0.00000 -0.01404 -0.01361 -1.06081 D10 1.57080 -0.02136 0.00000 -0.01558 -0.01558 1.55521 D11 -1.57080 -0.01829 0.00000 -0.00928 -0.00915 -1.57995 D12 -0.52360 -0.01340 0.00000 -0.00897 -0.00893 -0.53253 D13 2.61799 -0.01032 0.00000 -0.00268 -0.00250 2.61550 D14 -2.61799 -0.03475 0.00000 -0.02264 -0.02241 -2.64040 D15 0.52360 -0.03167 0.00000 -0.01634 -0.01598 0.50762 D16 -2.61799 -0.03475 0.00000 -0.02264 -0.02241 -2.64040 D17 0.52360 -0.03167 0.00000 -0.01634 -0.01598 0.50762 D18 -0.52360 -0.01340 0.00000 -0.00897 -0.00893 -0.53253 D19 2.61799 -0.01032 0.00000 -0.00268 -0.00250 2.61550 D20 1.57080 -0.02136 0.00000 -0.01558 -0.01558 1.55521 D21 -1.57080 -0.01829 0.00000 -0.00928 -0.00915 -1.57995 D22 0.84477 -0.02469 0.00000 -0.01311 -0.01376 0.83102 D23 0.00000 -0.01689 0.00000 -0.01424 -0.01366 -0.01366 D24 3.14159 -0.01783 0.00000 -0.01307 -0.01312 3.12848 D25 -2.29682 -0.02161 0.00000 -0.00681 -0.00733 -2.30415 D26 3.14159 -0.01381 0.00000 -0.00794 -0.00723 3.13436 D27 0.00000 -0.01475 0.00000 -0.00678 -0.00669 -0.00669 D28 3.14159 -0.01783 0.00000 -0.01307 -0.01312 3.12848 D29 0.00000 -0.01689 0.00000 -0.01424 -0.01366 -0.01366 D30 0.84478 -0.02469 0.00000 -0.01311 -0.01376 0.83102 D31 0.00000 -0.01475 0.00000 -0.00678 -0.00669 -0.00669 D32 -3.14159 -0.01381 0.00000 -0.00794 -0.00723 3.13436 D33 -2.29682 -0.02161 0.00000 -0.00681 -0.00733 -2.30415 D34 1.21955 -0.01386 0.00000 -0.00453 -0.00488 1.21467 D35 -1.92204 -0.01292 0.00000 -0.00570 -0.00542 -1.92746 D36 -2.07753 0.02209 0.00000 0.01542 0.01573 -2.06180 D37 1.90928 0.00355 0.00000 0.00397 0.00377 1.91305 D38 -2.07753 0.02209 0.00000 0.01542 0.01573 -2.06180 D39 1.90928 0.00355 0.00000 0.00397 0.00377 1.91305 D40 1.21956 -0.01386 0.00000 -0.00453 -0.00488 1.21468 D41 -1.92204 -0.01292 0.00000 -0.00570 -0.00542 -1.92746 Item Value Threshold Converged? Maximum Force 0.395528 0.000450 NO RMS Force 0.064232 0.000300 NO Maximum Displacement 0.092243 0.001800 NO RMS Displacement 0.030475 0.001200 NO Predicted change in Energy=-1.540701D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786039 2.703840 2.416216 2 1 0 -0.855521 2.995973 2.866519 3 1 0 -1.941361 3.268643 1.516064 4 6 0 -1.718709 1.191976 2.087539 5 1 0 -0.914618 1.000847 1.401748 6 1 0 -2.649776 0.899526 1.638578 7 6 0 -1.478202 0.368888 3.368033 8 1 0 -0.964854 -0.568461 3.313181 9 6 0 -2.947182 2.996664 3.386258 10 1 0 -3.431096 3.950967 3.369155 11 6 0 -3.353567 2.046799 4.269740 12 1 0 -4.151198 2.241521 4.957305 13 1 0 -2.858154 1.070386 4.276699 14 6 0 -1.923868 0.827994 4.567424 15 1 0 -2.442264 1.791170 4.616656 16 1 0 -1.773859 0.260260 5.462996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.073965 1.754175 0.000000 4 C 1.548643 2.146231 2.165342 0.000000 5 H 2.165342 2.475798 2.492021 1.073965 0.000000 6 H 2.146231 3.020311 2.475798 1.074234 1.754175 7 C 2.540220 2.746056 3.471726 1.541097 2.140858 8 H 3.490966 3.593974 4.348168 2.273683 2.473626 9 C 1.541097 2.155267 2.140858 2.540220 3.471726 10 H 2.273683 2.792534 2.473626 3.490966 4.348168 11 C 2.514836 3.018310 3.327156 2.857532 3.907412 12 H 3.502120 3.975182 4.216693 3.905650 4.965552 13 H 2.697962 3.115611 3.646087 2.470939 3.470953 14 C 2.857532 2.955431 3.907412 2.514836 3.327156 15 H 2.470938 2.651846 3.470952 2.697962 3.646087 16 H 3.905650 3.881902 4.965552 3.502120 4.216693 6 7 8 9 10 6 H 0.000000 7 C 2.155267 0.000000 8 H 2.792534 1.070121 0.000000 9 C 2.746056 3.010555 4.079839 0.000000 10 H 3.593974 4.079839 5.148856 1.070121 0.000000 11 C 2.955431 2.673098 3.668861 1.359388 2.107824 12 H 3.881902 3.630075 4.555429 2.118510 2.441920 13 H 2.651848 1.795004 2.683053 2.123996 3.074028 14 C 3.018310 1.359388 2.107824 2.673098 3.668861 15 H 3.115612 2.123996 3.074028 1.795004 2.683053 16 H 3.975181 2.118510 2.441920 3.630075 4.555428 11 12 13 14 15 11 C 0.000000 12 H 1.070923 0.000000 13 H 1.094927 1.872630 0.000000 14 C 1.902141 2.666657 1.008050 0.000000 15 H 1.008053 1.799809 0.898924 1.094927 0.000000 16 H 2.666657 3.135739 1.799806 1.070923 1.872630 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 0.673445 1.211695 -0.382157 2 1 0 0.466552 1.210953 -1.436279 3 1 0 1.239342 2.088586 -0.128731 4 6 0 -0.673447 1.211694 0.382157 5 1 0 -1.239344 2.088585 0.128730 6 1 0 -0.466553 1.210952 1.436279 7 6 0 -1.505202 -0.032659 0.015078 8 1 0 -2.573844 0.007125 0.054841 9 6 0 1.505202 -0.032658 -0.015078 10 1 0 2.573844 0.007127 -0.054841 11 6 0 0.883399 -1.184309 0.352339 12 1 0 1.449216 -2.059648 0.598324 13 1 0 -0.210163 -1.215378 0.397298 14 6 0 -0.883397 -1.184310 -0.352339 15 1 0 0.210165 -1.215377 -0.397301 16 1 0 -1.449213 -2.059649 -0.598324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8628294 4.3221889 2.5601507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.0979939264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.167611528 A.U. after 16 cycles Convg = 0.2208D-08 -V/T = 1.9940 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027385998 -0.001093396 0.008819243 2 1 0.007589844 0.003684882 0.004716565 3 1 0.002451436 0.006345584 -0.006107822 4 6 0.013817869 -0.006721503 0.024348685 5 1 0.003306224 -0.003029325 -0.007967030 6 1 -0.008087316 -0.003971396 -0.003500489 7 6 0.012207484 0.018235790 0.005724437 8 1 -0.010615104 -0.007786509 -0.005030398 9 6 -0.009821676 -0.016861775 -0.011556608 10 1 0.009847978 0.007344667 0.006905681 11 6 -0.336108147 0.167034687 -0.134271717 12 1 -0.000110318 0.003452741 0.007791856 13 1 -0.280251908 -0.028574354 -0.102263158 14 6 0.360285597 -0.153110465 0.075173324 15 1 0.267462750 0.021209576 0.133522322 16 1 -0.004588715 -0.006159205 0.003695109 ------------------------------------------------------------------- Cartesian Forces: Max 0.360285597 RMS 0.102165169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.297103396 RMS 0.048925901 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41470. Iteration 1 RMS(Cart)= 0.03548069 RMS(Int)= 0.00938393 Iteration 2 RMS(Cart)= 0.00838900 RMS(Int)= 0.00143110 Iteration 3 RMS(Cart)= 0.00009613 RMS(Int)= 0.00142402 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00142402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00955 0.01132 0.00000 0.01132 2.04133 R2 2.02950 0.00810 0.01060 0.00000 0.01060 2.04010 R3 2.92651 0.01461 0.02310 0.00000 0.02368 2.95019 R4 2.91225 0.01224 0.00293 0.00000 0.00287 2.91512 R5 2.02950 0.00810 0.01060 0.00000 0.01060 2.04010 R6 2.03001 0.00955 0.01132 0.00000 0.01132 2.04133 R7 2.91225 0.01224 0.00293 0.00000 0.00287 2.91512 R8 2.02224 0.00199 0.00032 0.00000 0.00032 2.02256 R9 2.56887 -0.01463 0.01120 0.00000 0.01087 2.57974 R10 2.02224 0.00199 0.00032 0.00000 0.00032 2.02256 R11 2.56887 -0.01463 0.01120 0.00000 0.01087 2.57974 R12 2.02375 0.00571 0.00247 0.00000 0.00247 2.02622 R13 2.06911 0.06025 0.06664 0.00000 0.06467 2.13378 R14 1.90494 0.29710 0.26396 0.00000 0.26217 2.16712 R15 1.90494 0.29710 0.26396 0.00000 0.26217 2.16711 R16 1.69872 0.10106 0.11972 0.00000 0.12874 1.82746 R17 2.06911 0.06025 0.06664 0.00000 0.06467 2.13378 R18 2.02375 0.00571 0.00247 0.00000 0.00247 2.02622 A1 1.91092 0.00191 0.00040 0.00000 0.00060 1.91152 A2 1.89314 -0.02334 -0.02474 0.00000 -0.02456 1.86858 A3 1.91466 0.00923 0.00569 0.00000 0.00506 1.91972 A4 1.91964 0.01247 0.01275 0.00000 0.01205 1.93169 A5 1.89514 -0.02382 -0.02192 0.00000 -0.02213 1.87300 A6 1.93034 0.02373 0.02788 0.00000 0.02914 1.95948 A7 1.91964 0.01247 0.01275 0.00000 0.01205 1.93169 A8 1.89314 -0.02334 -0.02474 0.00000 -0.02456 1.86858 A9 1.93034 0.02373 0.02788 0.00000 0.02914 1.95948 A10 1.91092 0.00191 0.00040 0.00000 0.00060 1.91152 A11 1.89514 -0.02382 -0.02192 0.00000 -0.02213 1.87300 A12 1.91466 0.00923 0.00569 0.00000 0.00506 1.91972 A13 2.09451 -0.00666 0.00017 0.00000 0.00038 2.09490 A14 2.09620 0.00682 0.00255 0.00000 0.00206 2.09826 A15 2.09246 -0.00017 -0.00274 0.00000 -0.00254 2.08992 A16 2.09451 -0.00666 0.00017 0.00000 0.00038 2.09490 A17 2.09620 0.00682 0.00255 0.00000 0.00206 2.09826 A18 2.09246 -0.00017 -0.00274 0.00000 -0.00254 2.08992 A19 2.10932 0.01493 0.02112 0.00000 0.02124 2.13056 A20 2.08516 -0.02107 -0.01306 0.00000 -0.01359 2.07157 A21 1.70177 -0.01538 -0.01023 0.00000 -0.00907 1.69271 A22 2.08870 0.00615 -0.00805 0.00000 -0.00765 2.08105 A23 2.09264 0.01217 -0.00344 0.00000 -0.00294 2.08970 A24 2.25960 0.01749 -0.00238 0.00000 0.00152 2.26112 A25 1.70177 -0.01538 -0.01023 0.00000 -0.00907 1.69271 A26 2.08516 -0.02107 -0.01306 0.00000 -0.01359 2.07157 A27 2.10932 0.01493 0.02112 0.00000 0.02124 2.13056 A28 2.09264 0.01217 -0.00344 0.00000 -0.00294 2.08970 A29 2.08870 0.00615 -0.00805 0.00000 -0.00765 2.08105 A30 2.25960 0.01749 -0.00238 0.00000 0.00152 2.26111 D1 -1.05356 -0.00774 -0.00901 0.00000 -0.00909 -1.06265 D2 3.14014 -0.00323 -0.00206 0.00000 -0.00186 3.13827 D3 1.03967 -0.01425 -0.01066 0.00000 -0.00986 1.02981 D4 1.03592 -0.01226 -0.01595 0.00000 -0.01631 1.01961 D5 -1.05356 -0.00774 -0.00901 0.00000 -0.00909 -1.06265 D6 3.12915 -0.01876 -0.01760 0.00000 -0.01708 3.11207 D7 3.12915 -0.01876 -0.01760 0.00000 -0.01708 3.11207 D8 1.03967 -0.01425 -0.01066 0.00000 -0.00985 1.02981 D9 -1.06081 -0.02527 -0.01925 0.00000 -0.01785 -1.07865 D10 1.55521 -0.01885 -0.02204 0.00000 -0.02203 1.53319 D11 -1.57995 -0.01593 -0.01294 0.00000 -0.01250 -1.59244 D12 -0.53253 -0.01225 -0.01263 0.00000 -0.01246 -0.54499 D13 2.61550 -0.00934 -0.00353 0.00000 -0.00294 2.61256 D14 -2.64040 -0.02703 -0.03170 0.00000 -0.03087 -2.67128 D15 0.50762 -0.02411 -0.02260 0.00000 -0.02134 0.48628 D16 -2.64040 -0.02703 -0.03170 0.00000 -0.03087 -2.67128 D17 0.50762 -0.02411 -0.02260 0.00000 -0.02134 0.48628 D18 -0.53253 -0.01225 -0.01263 0.00000 -0.01246 -0.54499 D19 2.61550 -0.00934 -0.00353 0.00000 -0.00294 2.61256 D20 1.55521 -0.01885 -0.02204 0.00000 -0.02203 1.53319 D21 -1.57995 -0.01593 -0.01294 0.00000 -0.01250 -1.59244 D22 0.83102 -0.02680 -0.01946 0.00000 -0.02136 0.80965 D23 -0.01366 -0.00261 -0.01932 0.00000 -0.01750 -0.03116 D24 3.12848 -0.01375 -0.01855 0.00000 -0.01865 3.10982 D25 -2.30415 -0.02386 -0.01038 0.00000 -0.01187 -2.31602 D26 3.13436 0.00032 -0.01023 0.00000 -0.00801 3.12634 D27 -0.00669 -0.01081 -0.00947 0.00000 -0.00916 -0.01586 D28 3.12848 -0.01375 -0.01855 0.00000 -0.01865 3.10982 D29 -0.01366 -0.00261 -0.01932 0.00000 -0.01750 -0.03116 D30 0.83102 -0.02680 -0.01946 0.00000 -0.02136 0.80966 D31 -0.00669 -0.01081 -0.00947 0.00000 -0.00916 -0.01586 D32 3.13436 0.00032 -0.01023 0.00000 -0.00801 3.12635 D33 -2.30415 -0.02386 -0.01038 0.00000 -0.01187 -2.31602 D34 1.21467 -0.01731 -0.00690 0.00000 -0.00792 1.20675 D35 -1.92746 -0.00631 -0.00766 0.00000 -0.00680 -1.93425 D36 -2.06180 0.01797 0.02226 0.00000 0.02325 -2.03855 D37 1.91305 0.00308 0.00533 0.00000 0.00478 1.91783 D38 -2.06180 0.01797 0.02226 0.00000 0.02325 -2.03854 D39 1.91305 0.00308 0.00533 0.00000 0.00478 1.91783 D40 1.21468 -0.01731 -0.00690 0.00000 -0.00792 1.20675 D41 -1.92746 -0.00631 -0.00766 0.00000 -0.00680 -1.93425 Item Value Threshold Converged? Maximum Force 0.297103 0.000450 NO RMS Force 0.048926 0.000300 NO Maximum Displacement 0.127713 0.001800 NO RMS Displacement 0.043208 0.001200 NO Predicted change in Energy=-1.487722D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804795 2.708784 2.418298 2 1 0 -0.868363 2.999294 2.871713 3 1 0 -1.959734 3.277960 1.514133 4 6 0 -1.705700 1.183721 2.099506 5 1 0 -0.898513 0.990223 1.409223 6 1 0 -2.643400 0.892481 1.649191 7 6 0 -1.442189 0.338356 3.362667 8 1 0 -0.938074 -0.602333 3.282055 9 6 0 -2.974562 3.032169 3.370519 10 1 0 -3.435061 3.997980 3.344510 11 6 0 -3.414224 2.095994 4.261521 12 1 0 -4.205458 2.298537 4.956215 13 1 0 -2.925737 1.077979 4.263524 14 6 0 -1.866558 0.776872 4.583825 15 1 0 -2.383167 1.778690 4.650573 16 1 0 -1.724732 0.200287 5.476635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080225 0.000000 3 H 1.079575 1.764021 0.000000 4 C 1.561174 2.143301 2.189299 0.000000 5 H 2.189299 2.485186 2.524072 1.079575 0.000000 6 H 2.143301 3.013964 2.485186 1.080225 1.764021 7 C 2.577255 2.766027 3.510869 1.542614 2.129896 8 H 3.529982 3.625597 4.384747 2.275448 2.458719 9 C 1.542614 2.164709 2.129896 2.577255 3.510870 10 H 2.275448 2.794432 2.458719 3.529982 4.384747 11 C 2.522547 3.037915 3.325767 2.902690 3.960699 12 H 3.517458 3.996550 4.224982 3.956311 5.022821 13 H 2.705715 3.140283 3.651333 2.486493 3.502053 14 C 2.902689 2.977731 3.960699 2.522547 3.325767 15 H 2.486492 2.636067 3.502051 2.705715 3.651332 16 H 3.956310 3.918345 5.022820 3.517458 4.224982 6 7 8 9 10 6 H 0.000000 7 C 2.164709 0.000000 8 H 2.794432 1.070292 0.000000 9 C 2.766027 3.099170 4.167099 0.000000 10 H 3.625597 4.167099 5.234665 1.070292 0.000000 11 C 2.977732 2.790368 3.790995 1.365142 2.111609 12 H 3.918346 3.743977 4.679066 2.137230 2.465605 13 H 2.636070 1.886663 2.781642 2.149116 3.103289 14 C 3.037915 1.365142 2.111609 2.790367 3.790994 15 H 3.140284 2.149117 3.103289 1.886663 2.781642 16 H 3.996550 2.137230 2.465605 3.743976 4.679065 11 12 13 14 15 11 C 0.000000 12 H 1.072229 0.000000 13 H 1.129150 1.899282 0.000000 14 C 2.058940 2.815066 1.146786 0.000000 15 H 1.146788 1.919480 0.967049 1.129150 0.000000 16 H 2.815065 3.290516 1.919478 1.072229 1.899282 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 0.680548 1.204063 -0.382321 2 1 0 0.451074 1.202349 -1.437889 3 1 0 1.254323 2.085656 -0.139302 4 6 0 -0.680550 1.204062 0.382321 5 1 0 -1.254326 2.085654 0.139302 6 1 0 -0.451076 1.202348 1.437889 7 6 0 -1.549305 -0.020856 0.029475 8 1 0 -2.615129 0.038096 0.107384 9 6 0 1.549305 -0.020853 -0.029475 10 1 0 2.615129 0.038100 -0.107384 11 6 0 0.962621 -1.188697 0.364927 12 1 0 1.536031 -2.066450 0.589483 13 1 0 -0.162249 -1.226711 0.455488 14 6 0 -0.962619 -1.188699 -0.364927 15 1 0 0.162251 -1.226710 -0.455491 16 1 0 -1.536027 -2.066453 -0.589482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8541559 4.0362031 2.4630634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9993844855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.323617897 A.U. after 14 cycles Convg = 0.2885D-08 -V/T = 1.9969 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017176265 -0.003149225 0.007480998 2 1 0.002730682 0.005546222 0.003155680 3 1 0.004658197 0.000898455 -0.004437477 4 6 0.006973739 -0.002727164 0.017459632 5 1 -0.000272785 0.001627418 -0.006282859 6 1 -0.003220329 -0.005828230 -0.001958705 7 6 -0.003068635 0.025664812 0.027158909 8 1 -0.008449763 -0.006715811 -0.006761227 9 6 -0.011896089 -0.034284102 0.009422886 10 1 0.009602044 0.007379495 0.003944358 11 6 -0.210646597 0.110903692 -0.104759400 12 1 -0.002443046 0.006638119 0.003235273 13 1 -0.195028141 0.009975602 -0.065452308 14 6 0.240567153 -0.093670644 0.031619140 15 1 0.187013587 -0.014591427 0.085042526 16 1 0.000656249 -0.007667211 0.001132574 ------------------------------------------------------------------- Cartesian Forces: Max 0.240567153 RMS 0.068357331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.198411472 RMS 0.032632532 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00100. Iteration 1 RMS(Cart)= 0.03578557 RMS(Int)= 0.00904922 Iteration 2 RMS(Cart)= 0.00827019 RMS(Int)= 0.00129677 Iteration 3 RMS(Cart)= 0.00008505 RMS(Int)= 0.00129137 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00129137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04133 0.00518 0.01133 0.00000 0.01133 2.05266 R2 2.04010 0.00352 0.01061 0.00000 0.01061 2.05071 R3 2.95019 0.00247 0.02370 0.00000 0.02448 2.97467 R4 2.91512 0.00395 0.00287 0.00000 0.00285 2.91796 R5 2.04010 0.00352 0.01061 0.00000 0.01061 2.05071 R6 2.04133 0.00518 0.01133 0.00000 0.01133 2.05266 R7 2.91512 0.00395 0.00287 0.00000 0.00285 2.91796 R8 2.02256 0.00243 0.00032 0.00000 0.00032 2.02288 R9 2.57974 -0.03283 0.01088 0.00000 0.01044 2.59019 R10 2.02256 0.00243 0.00032 0.00000 0.00032 2.02288 R11 2.57974 -0.03283 0.01088 0.00000 0.01044 2.59019 R12 2.02622 0.00515 0.00247 0.00000 0.00247 2.02869 R13 2.13378 0.02307 0.06474 0.00000 0.06329 2.19707 R14 2.16712 0.19841 0.26243 0.00000 0.26066 2.42778 R15 2.16711 0.19841 0.26243 0.00000 0.26066 2.42777 R16 1.82746 0.06584 0.12887 0.00000 0.13654 1.96399 R17 2.13378 0.02307 0.06474 0.00000 0.06329 2.19707 R18 2.02622 0.00515 0.00247 0.00000 0.00247 2.02869 A1 1.91152 0.00016 0.00060 0.00000 0.00081 1.91233 A2 1.86858 -0.01128 -0.02459 0.00000 -0.02438 1.84420 A3 1.91972 0.00510 0.00507 0.00000 0.00436 1.92408 A4 1.93169 0.00607 0.01206 0.00000 0.01121 1.94291 A5 1.87300 -0.01192 -0.02215 0.00000 -0.02245 1.85055 A6 1.95948 0.01204 0.02916 0.00000 0.03066 1.99014 A7 1.93169 0.00607 0.01206 0.00000 0.01121 1.94291 A8 1.86858 -0.01128 -0.02459 0.00000 -0.02438 1.84420 A9 1.95948 0.01204 0.02916 0.00000 0.03066 1.99014 A10 1.91152 0.00016 0.00060 0.00000 0.00081 1.91233 A11 1.87300 -0.01192 -0.02215 0.00000 -0.02245 1.85055 A12 1.91972 0.00510 0.00507 0.00000 0.00436 1.92408 A13 2.09490 -0.00948 0.00038 0.00000 0.00067 2.09557 A14 2.09826 0.00798 0.00207 0.00000 0.00144 2.09970 A15 2.08992 0.00147 -0.00254 0.00000 -0.00229 2.08762 A16 2.09490 -0.00948 0.00038 0.00000 0.00067 2.09557 A17 2.09826 0.00798 0.00207 0.00000 0.00144 2.09970 A18 2.08992 0.00147 -0.00254 0.00000 -0.00229 2.08762 A19 2.13056 0.00685 0.02126 0.00000 0.02154 2.15210 A20 2.07157 -0.01476 -0.01361 0.00000 -0.01430 2.05726 A21 1.69271 -0.01070 -0.00907 0.00000 -0.00830 1.68440 A22 2.08105 0.00791 -0.00766 0.00000 -0.00724 2.07381 A23 2.08970 0.01174 -0.00294 0.00000 -0.00252 2.08718 A24 2.26112 0.01568 0.00152 0.00000 0.00502 2.26614 A25 1.69271 -0.01070 -0.00907 0.00000 -0.00830 1.68441 A26 2.07157 -0.01476 -0.01361 0.00000 -0.01430 2.05726 A27 2.13056 0.00685 0.02126 0.00000 0.02154 2.15210 A28 2.08970 0.01174 -0.00294 0.00000 -0.00252 2.08718 A29 2.08105 0.00791 -0.00766 0.00000 -0.00724 2.07381 A30 2.26111 0.01568 0.00152 0.00000 0.00502 2.26614 D1 -1.06265 -0.00656 -0.00910 0.00000 -0.00918 -1.07183 D2 3.13827 -0.00336 -0.00186 0.00000 -0.00162 3.13665 D3 1.02981 -0.00946 -0.00986 0.00000 -0.00896 1.02085 D4 1.01961 -0.00977 -0.01633 0.00000 -0.01673 1.00288 D5 -1.06265 -0.00656 -0.00910 0.00000 -0.00918 -1.07183 D6 3.11207 -0.01267 -0.01710 0.00000 -0.01652 3.09555 D7 3.11207 -0.01267 -0.01710 0.00000 -0.01652 3.09555 D8 1.02981 -0.00946 -0.00986 0.00000 -0.00896 1.02085 D9 -1.07865 -0.01557 -0.01787 0.00000 -0.01630 -1.09496 D10 1.53319 -0.01412 -0.02205 0.00000 -0.02199 1.51119 D11 -1.59244 -0.01188 -0.01251 0.00000 -0.01201 -1.60445 D12 -0.54499 -0.01014 -0.01248 0.00000 -0.01225 -0.55724 D13 2.61256 -0.00790 -0.00294 0.00000 -0.00226 2.61030 D14 -2.67128 -0.01713 -0.03090 0.00000 -0.02987 -2.70115 D15 0.48628 -0.01489 -0.02137 0.00000 -0.01988 0.46639 D16 -2.67128 -0.01713 -0.03090 0.00000 -0.02987 -2.70115 D17 0.48628 -0.01489 -0.02137 0.00000 -0.01988 0.46639 D18 -0.54499 -0.01014 -0.01248 0.00000 -0.01225 -0.55724 D19 2.61256 -0.00790 -0.00294 0.00000 -0.00226 2.61030 D20 1.53319 -0.01412 -0.02205 0.00000 -0.02199 1.51119 D21 -1.59244 -0.01188 -0.01251 0.00000 -0.01201 -1.60445 D22 0.80965 -0.02009 -0.02138 0.00000 -0.02300 0.78665 D23 -0.03116 0.00059 -0.01752 0.00000 -0.01576 -0.04693 D24 3.10982 -0.00904 -0.01867 0.00000 -0.01874 3.09108 D25 -2.31602 -0.01776 -0.01188 0.00000 -0.01309 -2.32911 D26 3.12634 0.00292 -0.00802 0.00000 -0.00585 3.12050 D27 -0.01586 -0.00670 -0.00917 0.00000 -0.00882 -0.02468 D28 3.10982 -0.00904 -0.01867 0.00000 -0.01874 3.09108 D29 -0.03116 0.00059 -0.01752 0.00000 -0.01576 -0.04692 D30 0.80966 -0.02009 -0.02138 0.00000 -0.02300 0.78665 D31 -0.01586 -0.00670 -0.00917 0.00000 -0.00882 -0.02468 D32 3.12635 0.00292 -0.00802 0.00000 -0.00585 3.12050 D33 -2.31602 -0.01776 -0.01188 0.00000 -0.01309 -2.32911 D34 1.20675 -0.01387 -0.00793 0.00000 -0.00881 1.19794 D35 -1.93425 -0.00452 -0.00680 0.00000 -0.00598 -1.94023 D36 -2.03855 0.01128 0.02328 0.00000 0.02426 -2.01429 D37 1.91783 0.00336 0.00479 0.00000 0.00441 1.92224 D38 -2.03854 0.01128 0.02328 0.00000 0.02426 -2.01429 D39 1.91783 0.00336 0.00479 0.00000 0.00441 1.92224 D40 1.20675 -0.01387 -0.00793 0.00000 -0.00881 1.19794 D41 -1.93425 -0.00452 -0.00680 0.00000 -0.00598 -1.94023 Item Value Threshold Converged? Maximum Force 0.198411 0.000450 NO RMS Force 0.032633 0.000300 NO Maximum Displacement 0.124206 0.001800 NO RMS Displacement 0.043470 0.001200 NO Predicted change in Energy=-9.068710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824628 2.713388 2.420875 2 1 0 -0.882547 3.003141 2.877385 3 1 0 -1.979486 3.286020 1.512166 4 6 0 -1.692293 1.175415 2.112638 5 1 0 -0.881580 0.980540 1.418082 6 1 0 -2.636286 0.884561 1.660803 7 6 0 -1.405648 0.307212 3.356971 8 1 0 -0.910212 -0.635706 3.250474 9 6 0 -3.002200 3.068440 3.354453 10 1 0 -3.439428 4.044885 3.318661 11 6 0 -3.473769 2.147752 4.253724 12 1 0 -4.258684 2.357540 4.955420 13 1 0 -2.991464 1.089871 4.252032 14 6 0 -1.809935 0.723431 4.598763 15 1 0 -2.325865 1.761945 4.682661 16 1 0 -1.676240 0.138558 5.489003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086221 0.000000 3 H 1.085191 1.774012 0.000000 4 C 1.574129 2.140352 2.213074 0.000000 5 H 2.213074 2.494089 2.555285 1.085191 0.000000 6 H 2.140352 3.007334 2.494090 1.086221 1.774012 7 C 2.615627 2.787772 3.550477 1.544120 2.118327 8 H 3.569429 3.658028 4.420972 2.277385 2.443508 9 C 1.544120 2.173658 2.118327 2.615628 3.550478 10 H 2.277385 2.795997 2.443508 3.569430 4.420972 11 C 2.529614 3.056212 3.323354 2.950144 4.015307 12 H 3.532021 4.016632 4.232353 4.008140 5.080720 13 H 2.711171 3.161927 3.654317 2.504430 3.534803 14 C 2.950143 3.003376 4.015307 2.529614 3.323354 15 H 2.504428 2.623501 3.534802 2.711171 3.654317 16 H 4.008140 3.956809 5.080719 3.532021 4.232353 6 7 8 9 10 6 H 0.000000 7 C 2.173658 0.000000 8 H 2.795997 1.070464 0.000000 9 C 2.787773 3.189572 4.255341 0.000000 10 H 3.658029 4.255341 5.320668 1.070464 0.000000 11 C 3.003377 2.910133 3.914840 1.370669 2.115333 12 H 3.956810 3.859883 4.804021 2.155742 2.489436 13 H 2.623504 1.982044 2.883113 2.172671 3.131127 14 C 3.056212 1.370669 2.115334 2.910133 3.914839 15 H 3.161929 2.172671 3.131128 1.982043 2.883112 16 H 4.016632 2.155742 2.489436 3.859882 4.804020 11 12 13 14 15 11 C 0.000000 12 H 1.073536 0.000000 13 H 1.162641 1.925510 0.000000 14 C 2.217225 2.965449 1.284722 0.000000 15 H 1.284724 2.040813 1.039301 1.162641 0.000000 16 H 2.965449 3.446391 2.040811 1.073536 1.925509 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 -0.688607 -1.195508 -0.381169 2 1 0 -0.438699 -1.192923 -1.438247 3 1 0 -1.269145 -2.081977 -0.147100 4 6 0 0.688609 -1.195507 0.381169 5 1 0 1.269148 -2.081975 0.147099 6 1 0 0.438702 -1.192922 1.438248 7 6 0 1.594197 0.008692 0.043348 8 1 0 2.655696 -0.069981 0.157022 9 6 0 -1.594196 0.008690 -0.043348 10 1 0 -2.655696 -0.069985 -0.157023 11 6 0 -1.043629 1.192515 0.373984 12 1 0 -1.623344 2.072718 0.578071 13 1 0 0.110392 1.237968 0.507788 14 6 0 1.043626 1.192516 -0.373983 15 1 0 -0.110395 1.237967 -0.507790 16 1 0 1.623339 2.072721 -0.578071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8529676 3.7701681 2.3670687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2744474155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.424209967 A.U. after 14 cycles Convg = 0.7116D-08 -V/T = 1.9995 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008288651 -0.003201898 0.006742141 2 1 -0.001773342 0.007106130 0.001440620 3 1 0.007043095 -0.004027056 -0.002915610 4 6 0.001004619 -0.000993506 0.011064133 5 1 -0.003799610 0.005895202 -0.005013237 6 1 0.001444350 -0.007295601 -0.000636352 7 6 -0.014120049 0.031281259 0.041643499 8 1 -0.006649149 -0.005296999 -0.007343808 9 6 -0.012674874 -0.046714314 0.023857581 10 1 0.008907669 0.006597844 0.001822655 11 6 -0.122113407 0.060061533 -0.085941279 12 1 -0.002676451 0.006977290 -0.000174671 13 1 -0.152954698 0.038785340 -0.045772610 14 6 0.155659491 -0.040740078 0.003937571 15 1 0.147830359 -0.041736779 0.058298377 16 1 0.003160649 -0.006698367 -0.001009011 ------------------------------------------------------------------- Cartesian Forces: Max 0.155659491 RMS 0.048411507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136832167 RMS 0.023258084 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00076. Iteration 1 RMS(Cart)= 0.03613810 RMS(Int)= 0.00871058 Iteration 2 RMS(Cart)= 0.00816634 RMS(Int)= 0.00100676 Iteration 3 RMS(Cart)= 0.00007427 RMS(Int)= 0.00100196 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05266 0.00096 0.01134 0.00000 0.01134 2.06400 R2 2.05071 -0.00069 0.01062 0.00000 0.01062 2.06133 R3 2.97467 -0.00788 0.02450 0.00000 0.02533 3.00000 R4 2.91796 -0.00229 0.00285 0.00000 0.00286 2.92083 R5 2.05071 -0.00069 0.01062 0.00000 0.01062 2.06133 R6 2.05266 0.00096 0.01134 0.00000 0.01134 2.06400 R7 2.91796 -0.00229 0.00285 0.00000 0.00286 2.92083 R8 2.02288 0.00232 0.00032 0.00000 0.00032 2.02321 R9 2.59019 -0.04477 0.01045 0.00000 0.00998 2.60017 R10 2.02288 0.00232 0.00032 0.00000 0.00032 2.02321 R11 2.59019 -0.04477 0.01045 0.00000 0.00998 2.60017 R12 2.02869 0.00321 0.00247 0.00000 0.00247 2.03116 R13 2.19707 -0.01637 0.06334 0.00000 0.06242 2.25950 R14 2.42778 0.13683 0.26086 0.00000 0.25947 2.68725 R15 2.42777 0.13683 0.26086 0.00000 0.25947 2.68724 R16 1.96399 0.04606 0.13664 0.00000 0.14208 2.10607 R17 2.19707 -0.01637 0.06334 0.00000 0.06242 2.25950 R18 2.02869 0.00321 0.00247 0.00000 0.00247 2.03116 A1 1.91233 -0.00158 0.00081 0.00000 0.00099 1.91332 A2 1.84420 -0.00196 -0.02440 0.00000 -0.02419 1.82001 A3 1.92408 0.00257 0.00437 0.00000 0.00370 1.92778 A4 1.94291 0.00149 0.01122 0.00000 0.01037 1.95328 A5 1.85055 -0.00218 -0.02247 0.00000 -0.02280 1.82775 A6 1.99014 0.00165 0.03068 0.00000 0.03215 2.02228 A7 1.94291 0.00149 0.01122 0.00000 0.01037 1.95328 A8 1.84420 -0.00196 -0.02440 0.00000 -0.02419 1.82001 A9 1.99014 0.00165 0.03068 0.00000 0.03215 2.02228 A10 1.91233 -0.00158 0.00081 0.00000 0.00099 1.91332 A11 1.85055 -0.00218 -0.02247 0.00000 -0.02280 1.82775 A12 1.92408 0.00257 0.00437 0.00000 0.00370 1.92778 A13 2.09557 -0.01155 0.00067 0.00000 0.00099 2.09655 A14 2.09970 0.01017 0.00144 0.00000 0.00078 2.10048 A15 2.08762 0.00134 -0.00230 0.00000 -0.00204 2.08558 A16 2.09557 -0.01155 0.00067 0.00000 0.00099 2.09655 A17 2.09970 0.01017 0.00144 0.00000 0.00078 2.10048 A18 2.08762 0.00134 -0.00230 0.00000 -0.00204 2.08558 A19 2.15210 0.00208 0.02156 0.00000 0.02192 2.17402 A20 2.05726 -0.00899 -0.01432 0.00000 -0.01506 2.04220 A21 1.68440 -0.00900 -0.00831 0.00000 -0.00804 1.67636 A22 2.07381 0.00689 -0.00725 0.00000 -0.00688 2.06693 A23 2.08718 0.01035 -0.00252 0.00000 -0.00224 2.08494 A24 2.26614 0.00918 0.00503 0.00000 0.00760 2.27374 A25 1.68441 -0.00900 -0.00831 0.00000 -0.00804 1.67637 A26 2.05726 -0.00899 -0.01432 0.00000 -0.01506 2.04221 A27 2.15210 0.00208 0.02156 0.00000 0.02192 2.17402 A28 2.08718 0.01035 -0.00252 0.00000 -0.00224 2.08494 A29 2.07381 0.00689 -0.00725 0.00000 -0.00688 2.06693 A30 2.26614 0.00919 0.00503 0.00000 0.00760 2.27374 D1 -1.07183 -0.00578 -0.00918 0.00000 -0.00926 -1.08109 D2 3.13665 -0.00351 -0.00163 0.00000 -0.00139 3.13526 D3 1.02085 -0.00635 -0.00897 0.00000 -0.00811 1.01274 D4 1.00288 -0.00805 -0.01674 0.00000 -0.01712 0.98576 D5 -1.07183 -0.00578 -0.00918 0.00000 -0.00926 -1.08109 D6 3.09555 -0.00862 -0.01653 0.00000 -0.01597 3.07958 D7 3.09555 -0.00862 -0.01653 0.00000 -0.01597 3.07958 D8 1.02085 -0.00635 -0.00897 0.00000 -0.00811 1.01274 D9 -1.09496 -0.00919 -0.01632 0.00000 -0.01483 -1.10978 D10 1.51119 -0.01072 -0.02201 0.00000 -0.02193 1.48927 D11 -1.60445 -0.00929 -0.01201 0.00000 -0.01152 -1.61597 D12 -0.55724 -0.00894 -0.01226 0.00000 -0.01202 -0.56927 D13 2.61030 -0.00751 -0.00226 0.00000 -0.00162 2.60868 D14 -2.70115 -0.01031 -0.02989 0.00000 -0.02882 -2.72997 D15 0.46639 -0.00888 -0.01990 0.00000 -0.01842 0.44798 D16 -2.70115 -0.01031 -0.02989 0.00000 -0.02882 -2.72997 D17 0.46639 -0.00888 -0.01990 0.00000 -0.01842 0.44798 D18 -0.55724 -0.00894 -0.01226 0.00000 -0.01202 -0.56927 D19 2.61030 -0.00751 -0.00226 0.00000 -0.00162 2.60868 D20 1.51119 -0.01072 -0.02201 0.00000 -0.02193 1.48927 D21 -1.60445 -0.00929 -0.01201 0.00000 -0.01152 -1.61597 D22 0.78665 -0.01322 -0.02302 0.00000 -0.02412 0.76253 D23 -0.04693 0.00028 -0.01577 0.00000 -0.01435 -0.06127 D24 3.09108 -0.00596 -0.01875 0.00000 -0.01878 3.07230 D25 -2.32911 -0.01161 -0.01310 0.00000 -0.01382 -2.34293 D26 3.12050 0.00189 -0.00585 0.00000 -0.00405 3.11644 D27 -0.02468 -0.00435 -0.00883 0.00000 -0.00849 -0.03317 D28 3.09108 -0.00596 -0.01875 0.00000 -0.01878 3.07230 D29 -0.04692 0.00028 -0.01577 0.00000 -0.01435 -0.06127 D30 0.78665 -0.01322 -0.02302 0.00000 -0.02412 0.76254 D31 -0.02468 -0.00435 -0.00883 0.00000 -0.00849 -0.03317 D32 3.12050 0.00189 -0.00585 0.00000 -0.00405 3.11645 D33 -2.32911 -0.01161 -0.01310 0.00000 -0.01382 -2.34293 D34 1.19794 -0.01058 -0.00882 0.00000 -0.00945 1.18849 D35 -1.94023 -0.00462 -0.00599 0.00000 -0.00536 -1.94559 D36 -2.01429 0.00559 0.02427 0.00000 0.02506 -1.98923 D37 1.92224 0.00351 0.00441 0.00000 0.00425 1.92648 D38 -2.01429 0.00559 0.02427 0.00000 0.02506 -1.98923 D39 1.92224 0.00351 0.00441 0.00000 0.00425 1.92648 D40 1.19794 -0.01058 -0.00882 0.00000 -0.00945 1.18849 D41 -1.94023 -0.00462 -0.00599 0.00000 -0.00536 -1.94559 Item Value Threshold Converged? Maximum Force 0.136832 0.000450 NO RMS Force 0.023258 0.000300 NO Maximum Displacement 0.120481 0.001800 NO RMS Displacement 0.043777 0.001200 NO Predicted change in Energy=-5.730893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845529 2.717600 2.424052 2 1 0 -0.898032 3.007397 2.883637 3 1 0 -2.000550 3.292795 1.510276 4 6 0 -1.678575 1.167067 2.127018 5 1 0 -0.863949 0.971788 1.428363 6 1 0 -2.628551 0.875841 1.673496 7 6 0 -1.368568 0.275518 3.350957 8 1 0 -0.881241 -0.668517 3.218411 9 6 0 -3.030105 3.105419 3.338037 10 1 0 -3.444191 4.091640 3.291545 11 6 0 -3.532266 2.201953 4.246236 12 1 0 -4.310994 2.418386 4.954776 13 1 0 -3.055219 1.105575 4.242011 14 6 0 -1.753893 0.667816 4.612255 15 1 0 -2.270380 1.741478 4.712897 16 1 0 -1.628224 0.075238 5.500144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092222 0.000000 3 H 1.090810 1.784129 0.000000 4 C 1.587532 2.137413 2.236685 0.000000 5 H 2.236685 2.502537 2.585661 1.090810 0.000000 6 H 2.137414 3.000444 2.502537 1.092222 1.784129 7 C 2.655260 2.811219 3.590469 1.545636 2.106134 8 H 3.609245 3.691165 4.456744 2.279528 2.427998 9 C 1.545636 2.182159 2.106134 2.655261 3.590469 10 H 2.279528 2.797301 2.427997 3.609245 4.456745 11 C 2.536006 3.073207 3.319874 2.999708 4.071073 12 H 3.545788 4.035450 4.238788 4.060991 5.139101 13 H 2.714213 3.180497 3.654947 2.524308 3.568779 14 C 2.999707 3.032203 4.071072 2.536006 3.319875 15 H 2.524306 2.613825 3.568778 2.714213 3.654947 16 H 4.060990 3.997105 5.139100 3.545787 4.238788 6 7 8 9 10 6 H 0.000000 7 C 2.182159 0.000000 8 H 2.797302 1.070635 0.000000 9 C 2.811220 3.281647 4.344482 0.000000 10 H 3.691167 4.344482 5.406769 1.070635 0.000000 11 C 3.032205 3.032204 4.040292 1.375951 2.118987 12 H 3.997106 3.977686 4.930227 2.174060 2.513456 13 H 2.613827 2.080327 2.986862 2.194807 3.157731 14 C 3.073207 1.375952 2.118987 3.032203 4.040291 15 H 3.180498 2.194807 3.157732 2.080327 2.986860 16 H 4.035450 2.174060 2.513456 3.977684 4.930226 11 12 13 14 15 11 C 0.000000 12 H 1.074844 0.000000 13 H 1.195674 1.951532 0.000000 14 C 2.377006 3.117785 1.422027 0.000000 15 H 1.422029 2.163519 1.114486 1.195674 0.000000 16 H 3.117784 3.603473 2.163517 1.074843 1.951532 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 -0.697597 -1.185936 -0.378710 2 1 0 -0.429344 -1.182583 -1.437473 3 1 0 -1.283847 -2.077473 -0.152128 4 6 0 0.697599 -1.185935 0.378711 5 1 0 1.283851 -2.077471 0.152127 6 1 0 0.429347 -1.182583 1.437473 7 6 0 1.639851 -0.003846 0.056503 8 1 0 2.695713 -0.102838 0.203524 9 6 0 -1.639850 -0.003848 -0.056503 10 1 0 -2.695712 -0.102842 -0.203525 11 6 0 -1.126153 1.195698 0.379898 12 1 0 -1.710989 2.078386 0.564606 13 1 0 0.055507 1.249010 0.554470 14 6 0 1.126150 1.195700 -0.379898 15 1 0 -0.055509 1.249008 -0.554472 16 1 0 1.710984 2.078389 -0.564605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8597666 3.5231934 2.2727121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8502947441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.487543177 A.U. after 13 cycles Convg = 0.4468D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083292 -0.002191858 0.006277728 2 1 -0.006042105 0.008565887 -0.000232503 3 1 0.009549959 -0.008610021 -0.001488519 4 6 -0.004606062 -0.000413123 0.004778540 5 1 -0.007297614 0.009907289 -0.004017447 6 1 0.005894311 -0.008650986 0.000593842 7 6 -0.022767268 0.035542242 0.053794244 8 1 -0.005263190 -0.004019316 -0.007751264 9 6 -0.013852067 -0.056633802 0.035722905 10 1 0.008375055 0.005811663 0.000144064 11 6 -0.061243627 0.022972405 -0.074495585 12 1 -0.002184336 0.006664974 -0.002916975 13 1 -0.125464895 0.059221962 -0.032618357 14 6 0.097944756 -0.001833763 -0.015220882 15 1 0.122285068 -0.061053458 0.040390867 16 1 0.004588723 -0.005280095 -0.002960659 ------------------------------------------------------------------- Cartesian Forces: Max 0.125464895 RMS 0.038351186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094846775 RMS 0.019154150 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00046. Iteration 1 RMS(Cart)= 0.03645986 RMS(Int)= 0.00844491 Iteration 2 RMS(Cart)= 0.00810982 RMS(Int)= 0.00081693 Iteration 3 RMS(Cart)= 0.00006593 RMS(Int)= 0.00081265 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00081265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 -0.00307 0.01135 0.00000 0.01135 2.07535 R2 2.06133 -0.00465 0.01062 0.00000 0.01062 2.07196 R3 3.00000 -0.01633 0.02534 0.00000 0.02617 3.02617 R4 2.92083 -0.00652 0.00287 0.00000 0.00291 2.92374 R5 2.06133 -0.00465 0.01062 0.00000 0.01062 2.07196 R6 2.06400 -0.00307 0.01135 0.00000 0.01135 2.07535 R7 2.92083 -0.00652 0.00287 0.00000 0.00291 2.92374 R8 2.02321 0.00211 0.00032 0.00000 0.00032 2.02353 R9 2.60017 -0.05438 0.00999 0.00000 0.00951 2.60969 R10 2.02321 0.00211 0.00032 0.00000 0.00032 2.02353 R11 2.60017 -0.05438 0.00999 0.00000 0.00951 2.60968 R12 2.03116 0.00100 0.00247 0.00000 0.00247 2.03363 R13 2.25950 -0.04655 0.06245 0.00000 0.06184 2.32134 R14 2.68725 0.09485 0.25959 0.00000 0.25851 2.94576 R15 2.68724 0.09485 0.25959 0.00000 0.25851 2.94576 R16 2.10607 0.03445 0.14214 0.00000 0.14607 2.25214 R17 2.25950 -0.04655 0.06245 0.00000 0.06184 2.32134 R18 2.03116 0.00100 0.00247 0.00000 0.00247 2.03363 A1 1.91332 -0.00313 0.00099 0.00000 0.00114 1.91445 A2 1.82001 0.00529 -0.02420 0.00000 -0.02398 1.79603 A3 1.92778 0.00080 0.00370 0.00000 0.00308 1.93087 A4 1.95328 -0.00224 0.01038 0.00000 0.00954 1.96282 A5 1.82775 0.00563 -0.02281 0.00000 -0.02315 1.80460 A6 2.02228 -0.00662 0.03216 0.00000 0.03355 2.05584 A7 1.95328 -0.00224 0.01038 0.00000 0.00954 1.96282 A8 1.82001 0.00529 -0.02420 0.00000 -0.02398 1.79603 A9 2.02228 -0.00662 0.03216 0.00000 0.03355 2.05584 A10 1.91332 -0.00313 0.00099 0.00000 0.00114 1.91445 A11 1.82775 0.00563 -0.02281 0.00000 -0.02315 1.80460 A12 1.92778 0.00080 0.00370 0.00000 0.00308 1.93087 A13 2.09655 -0.01346 0.00099 0.00000 0.00132 2.09787 A14 2.10048 0.01261 0.00078 0.00000 0.00009 2.10057 A15 2.08558 0.00083 -0.00204 0.00000 -0.00179 2.08380 A16 2.09655 -0.01346 0.00099 0.00000 0.00132 2.09787 A17 2.10048 0.01261 0.00078 0.00000 0.00009 2.10057 A18 2.08558 0.00083 -0.00204 0.00000 -0.00179 2.08379 A19 2.17402 -0.00090 0.02193 0.00000 0.02234 2.19636 A20 2.04220 -0.00484 -0.01507 0.00000 -0.01583 2.02637 A21 1.67636 -0.00805 -0.00804 0.00000 -0.00813 1.66823 A22 2.06693 0.00571 -0.00688 0.00000 -0.00656 2.06037 A23 2.08494 0.00931 -0.00224 0.00000 -0.00205 2.08289 A24 2.27374 0.00410 0.00761 0.00000 0.00950 2.28324 A25 1.67637 -0.00805 -0.00804 0.00000 -0.00813 1.66823 A26 2.04221 -0.00484 -0.01507 0.00000 -0.01583 2.02637 A27 2.17402 -0.00090 0.02193 0.00000 0.02234 2.19636 A28 2.08494 0.00931 -0.00224 0.00000 -0.00205 2.08289 A29 2.06693 0.00571 -0.00688 0.00000 -0.00656 2.06037 A30 2.27374 0.00410 0.00761 0.00000 0.00950 2.28324 D1 -1.08109 -0.00533 -0.00926 0.00000 -0.00933 -1.09041 D2 3.13526 -0.00361 -0.00139 0.00000 -0.00117 3.13409 D3 1.01274 -0.00450 -0.00811 0.00000 -0.00729 1.00545 D4 0.98576 -0.00704 -0.01713 0.00000 -0.01748 0.96827 D5 -1.08109 -0.00533 -0.00926 0.00000 -0.00933 -1.09041 D6 3.07958 -0.00622 -0.01598 0.00000 -0.01544 3.06414 D7 3.07958 -0.00622 -0.01598 0.00000 -0.01544 3.06414 D8 1.01274 -0.00450 -0.00811 0.00000 -0.00729 1.00545 D9 -1.10978 -0.00539 -0.01483 0.00000 -0.01340 -1.12318 D10 1.48927 -0.00850 -0.02194 0.00000 -0.02182 1.46745 D11 -1.61597 -0.00788 -0.01153 0.00000 -0.01104 -1.62701 D12 -0.56927 -0.00837 -0.01203 0.00000 -0.01179 -0.58106 D13 2.60868 -0.00776 -0.00162 0.00000 -0.00101 2.60767 D14 -2.72997 -0.00553 -0.02884 0.00000 -0.02775 -2.75772 D15 0.44798 -0.00491 -0.01843 0.00000 -0.01697 0.43101 D16 -2.72997 -0.00553 -0.02884 0.00000 -0.02775 -2.75772 D17 0.44798 -0.00491 -0.01843 0.00000 -0.01697 0.43101 D18 -0.56927 -0.00837 -0.01203 0.00000 -0.01179 -0.58106 D19 2.60868 -0.00776 -0.00162 0.00000 -0.00101 2.60767 D20 1.48927 -0.00850 -0.02194 0.00000 -0.02182 1.46745 D21 -1.61597 -0.00788 -0.01153 0.00000 -0.01104 -1.62701 D22 0.76253 -0.00833 -0.02413 0.00000 -0.02482 0.73771 D23 -0.06127 -0.00026 -0.01435 0.00000 -0.01318 -0.07445 D24 3.07230 -0.00391 -0.01879 0.00000 -0.01881 3.05349 D25 -2.34293 -0.00742 -0.01383 0.00000 -0.01419 -2.35712 D26 3.11644 0.00065 -0.00406 0.00000 -0.00255 3.11390 D27 -0.03317 -0.00300 -0.00849 0.00000 -0.00818 -0.04135 D28 3.07230 -0.00391 -0.01879 0.00000 -0.01881 3.05349 D29 -0.06127 -0.00026 -0.01435 0.00000 -0.01318 -0.07445 D30 0.76254 -0.00833 -0.02413 0.00000 -0.02482 0.73772 D31 -0.03317 -0.00300 -0.00849 0.00000 -0.00818 -0.04135 D32 3.11645 0.00065 -0.00406 0.00000 -0.00255 3.11390 D33 -2.34293 -0.00742 -0.01383 0.00000 -0.01419 -2.35712 D34 1.18849 -0.00853 -0.00945 0.00000 -0.00992 1.17857 D35 -1.94559 -0.00507 -0.00536 0.00000 -0.00489 -1.95048 D36 -1.98923 0.00172 0.02507 0.00000 0.02568 -1.96355 D37 1.92648 0.00353 0.00425 0.00000 0.00422 1.93071 D38 -1.98923 0.00172 0.02507 0.00000 0.02568 -1.96355 D39 1.92648 0.00353 0.00425 0.00000 0.00422 1.93071 D40 1.18849 -0.00853 -0.00945 0.00000 -0.00992 1.17857 D41 -1.94559 -0.00507 -0.00536 0.00000 -0.00489 -1.95048 Item Value Threshold Converged? Maximum Force 0.094847 0.000450 NO RMS Force 0.019154 0.000300 NO Maximum Displacement 0.122241 0.001800 NO RMS Displacement 0.044085 0.001200 NO Predicted change in Energy=-3.335317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867464 2.721363 2.427931 2 1 0 -0.914759 3.011922 2.890562 3 1 0 -2.022834 3.298279 1.508587 4 6 0 -1.664645 1.158693 2.142708 5 1 0 -0.845769 0.963940 1.440086 6 1 0 -2.620322 0.866421 1.687344 7 6 0 -1.330977 0.243388 3.344640 8 1 0 -0.851202 -0.700664 3.185867 9 6 0 -3.058246 3.142992 3.321253 10 1 0 -3.449302 4.138144 3.263154 11 6 0 -3.589753 2.258404 4.238927 12 1 0 -4.362467 2.480882 4.954133 13 1 0 -3.116938 1.124656 4.233245 14 6 0 -1.698352 0.610246 4.624318 15 1 0 -2.216680 1.717778 4.741266 16 1 0 -1.580557 0.010551 5.510091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098226 0.000000 3 H 1.096433 1.794348 0.000000 4 C 1.601382 2.134496 2.260141 0.000000 5 H 2.260141 2.510553 2.615208 1.096433 0.000000 6 H 2.134496 2.993302 2.510553 1.098226 1.794348 7 C 2.696022 2.836231 3.630718 1.547177 2.093311 8 H 3.649318 3.724855 4.491941 2.281902 2.412196 9 C 1.547177 2.190254 2.093311 2.696023 3.630719 10 H 2.281902 2.798412 2.412196 3.649319 4.491941 11 C 2.541715 3.088927 3.315317 3.051154 4.127783 12 H 3.558731 4.053027 4.244267 4.114673 5.197769 13 H 2.714741 3.195961 3.653144 2.545714 3.603579 14 C 3.051152 3.063981 4.127782 2.541715 3.315318 15 H 2.545713 2.606706 3.603578 2.714741 3.653144 16 H 4.114672 4.038991 5.197768 3.558731 4.244267 6 7 8 9 10 6 H 0.000000 7 C 2.190254 0.000000 8 H 2.798413 1.070807 0.000000 9 C 2.836233 3.375161 4.434306 0.000000 10 H 3.724857 4.434306 5.492737 1.070807 0.000000 11 C 3.063983 3.156280 4.167094 1.380986 2.122566 12 H 4.038993 4.097167 5.057468 2.192186 2.537676 13 H 2.606709 2.180805 3.092306 2.215594 3.183183 14 C 3.088927 1.380986 2.122566 3.156279 4.167093 15 H 3.195963 2.215594 3.183183 2.180804 3.092304 16 H 4.053026 2.192186 2.537677 4.097165 5.057466 11 12 13 14 15 11 C 0.000000 12 H 1.076152 0.000000 13 H 1.228401 1.977465 0.000000 14 C 2.538178 3.271936 1.558828 0.000000 15 H 1.558829 2.287365 1.191781 1.228401 0.000000 16 H 3.271936 3.761734 2.287363 1.076152 1.977465 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 -0.707455 -1.175263 -0.374982 2 1 0 -0.422836 -1.171245 -1.435678 3 1 0 -1.298447 -2.072072 -0.154467 4 6 0 0.707458 -1.175262 0.374983 5 1 0 1.298450 -2.072070 0.154467 6 1 0 0.422839 -1.171245 1.435679 7 6 0 1.686178 -0.016765 0.068796 8 1 0 2.735260 -0.136677 0.246774 9 6 0 -1.686177 -0.016768 -0.068797 10 1 0 -2.735259 -0.136681 -0.246776 11 6 0 -1.209897 1.198179 0.383068 12 1 0 -1.798793 2.083383 0.549558 13 1 0 -0.001637 1.259701 0.595888 14 6 0 1.209894 1.198182 -0.383067 15 1 0 0.001634 1.259700 -0.595889 16 1 0 1.798788 2.083386 -0.549557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8749477 3.2944779 2.1805622 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6789681573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.524695753 A.U. after 12 cycles Convg = 0.4025D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008187993 -0.000319862 0.005951179 2 1 -0.010104802 0.009965478 -0.001863146 3 1 0.012150451 -0.012919373 -0.000142571 4 6 -0.009979007 -0.000711694 -0.001572798 5 1 -0.010766201 0.013716633 -0.003241301 6 1 0.010156700 -0.009935552 0.001736347 7 6 -0.029607698 0.038675472 0.064778779 8 1 -0.004170108 -0.002882422 -0.008152026 9 6 -0.015739069 -0.064793725 0.046072850 10 1 0.008028491 0.005104744 -0.001280067 11 6 -0.018832633 -0.002833528 -0.067669872 12 1 -0.001401204 0.006220373 -0.005229283 13 1 -0.104638302 0.073282906 -0.022659320 14 6 0.058506511 0.025684312 -0.029313618 15 1 0.102711989 -0.074392393 0.027367611 16 1 0.005496890 -0.003861370 -0.004782765 ------------------------------------------------------------------- Cartesian Forces: Max 0.104638302 RMS 0.034836389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067926445 RMS 0.018462739 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00031. Iteration 1 RMS(Cart)= 0.03674027 RMS(Int)= 0.00823885 Iteration 2 RMS(Cart)= 0.00808983 RMS(Int)= 0.00069382 Iteration 3 RMS(Cart)= 0.00005938 RMS(Int)= 0.00069002 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00069002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07535 -0.00691 0.01135 0.00000 0.01135 2.08669 R2 2.07196 -0.00840 0.01063 0.00000 0.01063 2.08259 R3 3.02617 -0.02304 0.02618 0.00000 0.02700 3.05317 R4 2.92374 -0.00914 0.00291 0.00000 0.00299 2.92673 R5 2.07196 -0.00840 0.01063 0.00000 0.01063 2.08259 R6 2.07535 -0.00691 0.01135 0.00000 0.01135 2.08669 R7 2.92374 -0.00914 0.00291 0.00000 0.00299 2.92673 R8 2.02353 0.00188 0.00032 0.00000 0.00032 2.02386 R9 2.60969 -0.06252 0.00952 0.00000 0.00905 2.61874 R10 2.02353 0.00188 0.00032 0.00000 0.00032 2.02386 R11 2.60968 -0.06252 0.00952 0.00000 0.00905 2.61874 R12 2.03363 -0.00118 0.00247 0.00000 0.00247 2.03611 R13 2.32134 -0.06793 0.06186 0.00000 0.06143 2.38277 R14 2.94576 0.06466 0.25859 0.00000 0.25776 3.20352 R15 2.94576 0.06466 0.25859 0.00000 0.25776 3.20352 R16 2.25214 0.02706 0.14611 0.00000 0.14899 2.40113 R17 2.32134 -0.06793 0.06186 0.00000 0.06143 2.38277 R18 2.03363 -0.00118 0.00247 0.00000 0.00247 2.03611 A1 1.91445 -0.00450 0.00114 0.00000 0.00125 1.91570 A2 1.79603 0.01109 -0.02399 0.00000 -0.02377 1.77226 A3 1.93087 -0.00064 0.00308 0.00000 0.00251 1.93338 A4 1.96282 -0.00558 0.00954 0.00000 0.00873 1.97155 A5 1.80460 0.01209 -0.02316 0.00000 -0.02350 1.78109 A6 2.05584 -0.01309 0.03356 0.00000 0.03487 2.09071 A7 1.96282 -0.00558 0.00954 0.00000 0.00873 1.97155 A8 1.79603 0.01109 -0.02399 0.00000 -0.02377 1.77226 A9 2.05584 -0.01309 0.03356 0.00000 0.03487 2.09071 A10 1.91445 -0.00450 0.00114 0.00000 0.00125 1.91570 A11 1.80460 0.01209 -0.02316 0.00000 -0.02350 1.78109 A12 1.93087 -0.00064 0.00308 0.00000 0.00251 1.93338 A13 2.09787 -0.01533 0.00132 0.00000 0.00165 2.09953 A14 2.10057 0.01511 0.00009 0.00000 -0.00061 2.09996 A15 2.08380 0.00023 -0.00179 0.00000 -0.00155 2.08225 A16 2.09787 -0.01533 0.00132 0.00000 0.00165 2.09953 A17 2.10057 0.01511 0.00009 0.00000 -0.00061 2.09996 A18 2.08379 0.00023 -0.00179 0.00000 -0.00155 2.08225 A19 2.19636 -0.00278 0.02235 0.00000 0.02279 2.21915 A20 2.02637 -0.00205 -0.01584 0.00000 -0.01661 2.00976 A21 1.66823 -0.00730 -0.00814 0.00000 -0.00848 1.65975 A22 2.06037 0.00480 -0.00656 0.00000 -0.00627 2.05411 A23 2.08289 0.00867 -0.00205 0.00000 -0.00193 2.08096 A24 2.28324 0.00088 0.00950 0.00000 0.01089 2.29413 A25 1.66823 -0.00730 -0.00814 0.00000 -0.00848 1.65975 A26 2.02637 -0.00205 -0.01584 0.00000 -0.01661 2.00976 A27 2.19636 -0.00278 0.02235 0.00000 0.02279 2.21915 A28 2.08289 0.00867 -0.00205 0.00000 -0.00193 2.08095 A29 2.06037 0.00480 -0.00656 0.00000 -0.00627 2.05411 A30 2.28324 0.00088 0.00950 0.00000 0.01089 2.29412 D1 -1.09041 -0.00509 -0.00933 0.00000 -0.00939 -1.09980 D2 3.13409 -0.00363 -0.00117 0.00000 -0.00097 3.13312 D3 1.00545 -0.00344 -0.00729 0.00000 -0.00650 0.99895 D4 0.96827 -0.00655 -0.01749 0.00000 -0.01781 0.95047 D5 -1.09041 -0.00509 -0.00933 0.00000 -0.00939 -1.09980 D6 3.06414 -0.00490 -0.01545 0.00000 -0.01492 3.04922 D7 3.06414 -0.00490 -0.01545 0.00000 -0.01492 3.04922 D8 1.00545 -0.00344 -0.00729 0.00000 -0.00650 0.99895 D9 -1.12318 -0.00326 -0.01341 0.00000 -0.01204 -1.13522 D10 1.46745 -0.00711 -0.02183 0.00000 -0.02169 1.44576 D11 -1.62701 -0.00724 -0.01104 0.00000 -0.01056 -1.63757 D12 -0.58106 -0.00819 -0.01180 0.00000 -0.01157 -0.59263 D13 2.60767 -0.00832 -0.00101 0.00000 -0.00043 2.60723 D14 -2.75772 -0.00208 -0.02776 0.00000 -0.02668 -2.78440 D15 0.43101 -0.00221 -0.01697 0.00000 -0.01554 0.41546 D16 -2.75772 -0.00208 -0.02776 0.00000 -0.02667 -2.78439 D17 0.43101 -0.00221 -0.01697 0.00000 -0.01554 0.41547 D18 -0.58106 -0.00819 -0.01180 0.00000 -0.01157 -0.59263 D19 2.60767 -0.00832 -0.00101 0.00000 -0.00043 2.60723 D20 1.46745 -0.00711 -0.02183 0.00000 -0.02169 1.44576 D21 -1.62701 -0.00724 -0.01104 0.00000 -0.01056 -1.63757 D22 0.73771 -0.00523 -0.02483 0.00000 -0.02522 0.71249 D23 -0.07445 -0.00059 -0.01318 0.00000 -0.01220 -0.08665 D24 3.05349 -0.00253 -0.01882 0.00000 -0.01884 3.03465 D25 -2.35712 -0.00493 -0.01419 0.00000 -0.01429 -2.37141 D26 3.11390 -0.00029 -0.00255 0.00000 -0.00126 3.11264 D27 -0.04135 -0.00223 -0.00818 0.00000 -0.00790 -0.04925 D28 3.05349 -0.00253 -0.01882 0.00000 -0.01884 3.03465 D29 -0.07445 -0.00059 -0.01318 0.00000 -0.01220 -0.08665 D30 0.73772 -0.00523 -0.02483 0.00000 -0.02522 0.71249 D31 -0.04135 -0.00223 -0.00818 0.00000 -0.00790 -0.04925 D32 3.11390 -0.00029 -0.00255 0.00000 -0.00126 3.11264 D33 -2.35712 -0.00493 -0.01419 0.00000 -0.01429 -2.37141 D34 1.17857 -0.00744 -0.00992 0.00000 -0.01027 1.16830 D35 -1.95048 -0.00560 -0.00489 0.00000 -0.00454 -1.95502 D36 -1.96355 -0.00056 0.02569 0.00000 0.02617 -1.93738 D37 1.93071 0.00355 0.00423 0.00000 0.00430 1.93501 D38 -1.96355 -0.00056 0.02569 0.00000 0.02617 -1.93738 D39 1.93071 0.00355 0.00423 0.00000 0.00430 1.93501 D40 1.17857 -0.00744 -0.00992 0.00000 -0.01027 1.16831 D41 -1.95048 -0.00560 -0.00489 0.00000 -0.00454 -1.95502 Item Value Threshold Converged? Maximum Force 0.067926 0.000450 NO RMS Force 0.018463 0.000300 NO Maximum Displacement 0.124396 0.001800 NO RMS Displacement 0.044377 0.001200 NO Predicted change in Energy=-1.570933D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.890397 2.724622 2.432602 2 1 0 -0.932657 3.016573 2.898247 3 1 0 -2.046240 3.302478 1.507225 4 6 0 -1.650599 1.150314 2.159765 5 1 0 -0.827195 0.956957 1.453261 6 1 0 -2.611731 0.856409 1.702410 7 6 0 -1.292917 0.210953 3.338032 8 1 0 -0.820180 -0.732034 3.152852 9 6 0 -3.086581 3.181029 3.304089 10 1 0 -3.454690 4.184278 3.233505 11 6 0 -3.646260 2.316889 4.231664 12 1 0 -4.413168 2.544828 4.953341 13 1 0 -3.176597 1.146733 4.225520 14 6 0 -1.643231 0.550962 4.634970 15 1 0 -2.164701 1.691278 4.767763 16 1 0 -1.533121 -0.055277 5.518867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104231 0.000000 3 H 1.102057 1.804647 0.000000 4 C 1.615670 2.131600 2.283451 0.000000 5 H 2.283451 2.518159 2.643946 1.102057 0.000000 6 H 2.131601 2.985904 2.518160 1.104231 1.804647 7 C 2.737758 2.862639 3.671088 1.548758 2.079852 8 H 3.689525 3.758926 4.526433 2.284525 2.396111 9 C 1.548758 2.197986 2.079851 2.737759 3.671088 10 H 2.284524 2.799390 2.396111 3.689525 4.526433 11 C 2.546747 3.103418 3.309686 3.104243 4.185220 12 H 3.570829 4.069387 4.248776 4.168996 5.256529 13 H 2.712673 3.208305 3.648846 2.568273 3.638835 14 C 3.104241 3.098445 4.185218 2.546747 3.309686 15 H 2.568271 2.601813 3.638834 2.712674 3.648846 16 H 4.168994 4.082213 5.256527 3.570829 4.248776 6 7 8 9 10 6 H 0.000000 7 C 2.197986 0.000000 8 H 2.799390 1.070979 0.000000 9 C 2.862641 3.469833 4.524545 0.000000 10 H 3.758928 4.524545 5.578286 1.070979 0.000000 11 C 3.098447 3.282037 4.294938 1.385776 2.126068 12 H 4.082216 4.218076 5.185475 2.210117 2.562091 13 H 2.601815 2.282886 3.198919 2.235061 3.207509 14 C 3.103417 1.385776 2.126068 3.282035 4.294936 15 H 3.208306 2.235062 3.207509 2.282885 3.198917 16 H 4.069387 2.210117 2.562091 4.218074 5.185473 11 12 13 14 15 11 C 0.000000 12 H 1.077461 0.000000 13 H 1.260907 2.003373 0.000000 14 C 2.700607 3.427742 1.695229 0.000000 15 H 1.695231 2.412176 1.270626 1.260907 0.000000 16 H 3.427742 3.921101 2.412174 1.077461 2.003373 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 -0.718099 -1.163411 -0.370039 2 1 0 -0.418943 -1.158827 -1.432965 3 1 0 -1.312941 -2.065702 -0.154256 4 6 0 0.718102 -1.163410 0.370040 5 1 0 1.312945 -2.065701 0.154256 6 1 0 0.418947 -1.158827 1.432966 7 6 0 1.733065 -0.030071 0.080136 8 1 0 2.774362 -0.171486 0.286770 9 6 0 -1.733064 -0.030074 -0.080137 10 1 0 -2.774361 -0.171491 -0.286772 11 6 0 -1.294592 1.199892 0.383869 12 1 0 -1.886618 2.087636 0.533332 13 1 0 -0.060413 1.269919 0.632433 14 6 0 1.294589 1.199894 -0.383868 15 1 0 0.060410 1.269918 -0.632435 16 1 0 1.886612 2.087639 -0.533332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8988486 3.0831339 2.0911140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7263146911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.542993242 A.U. after 12 cycles Convg = 0.2805D-08 -V/T = 2.0047 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016094654 0.002341568 0.005660556 2 1 -0.013981525 0.011312688 -0.003467510 3 1 0.014825378 -0.016992237 0.001127284 4 6 -0.015107708 -0.001773085 -0.008073015 5 1 -0.014200663 0.017352017 -0.002654444 6 1 0.014258174 -0.011153302 0.002791312 7 6 -0.035057093 0.040842655 0.075051991 8 1 -0.003296371 -0.001844583 -0.008575620 9 6 -0.018312766 -0.071581931 0.055412349 10 1 0.007840902 0.004462106 -0.002533780 11 6 0.011117707 -0.020691909 -0.063823551 12 1 -0.000515011 0.005802090 -0.007264942 13 1 -0.088287920 0.082847517 -0.014833158 14 6 0.031364751 0.045160284 -0.040025661 15 1 0.087108230 -0.083526946 0.017716342 16 1 0.006149261 -0.002556932 -0.006508153 ------------------------------------------------------------------- Cartesian Forces: Max 0.088287920 RMS 0.034970200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082831468 RMS 0.019398986 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Eigenvalues --- 0.00486 0.00925 0.01377 0.01484 0.02056 Eigenvalues --- 0.02947 0.03121 0.03373 0.03702 0.03767 Eigenvalues --- 0.04537 0.05247 0.05636 0.07484 0.10129 Eigenvalues --- 0.10195 0.11201 0.12452 0.12848 0.13857 Eigenvalues --- 0.15589 0.15946 0.15987 0.18069 0.19066 Eigenvalues --- 0.22162 0.26866 0.27166 0.28056 0.29089 Eigenvalues --- 0.37186 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.39789 0.50476 Eigenvalues --- 0.52096 0.534671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.76286975D-02. Quartic linear search produced a step of 0.92659. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.04427793 RMS(Int)= 0.02198243 Iteration 2 RMS(Cart)= 0.02138344 RMS(Int)= 0.00195590 Iteration 3 RMS(Cart)= 0.00038850 RMS(Int)= 0.00191179 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00191179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08669 -0.01060 0.01052 -0.02078 -0.01027 2.07643 R2 2.08259 -0.01195 0.00985 -0.02337 -0.01352 2.06906 R3 3.05317 -0.02823 0.02502 -0.06025 -0.03389 3.01928 R4 2.92673 -0.01052 0.00277 -0.02807 -0.02447 2.90226 R5 2.08259 -0.01195 0.00985 -0.02337 -0.01352 2.06906 R6 2.08669 -0.01060 0.01052 -0.02078 -0.01027 2.07643 R7 2.92673 -0.01052 0.00277 -0.02807 -0.02447 2.90226 R8 2.02386 0.00165 0.00030 0.00290 0.00320 2.02706 R9 2.61874 -0.06952 0.00839 -0.10039 -0.09248 2.52626 R10 2.02386 0.00165 0.00030 0.00290 0.00320 2.02706 R11 2.61874 -0.06951 0.00839 -0.10039 -0.09248 2.52626 R12 2.03611 -0.00327 0.00229 -0.00790 -0.00561 2.03050 R13 2.38277 -0.08283 0.05692 -0.15363 -0.09712 2.28565 R14 3.20352 0.04253 0.23884 0.11656 0.35064 3.55416 R15 3.20352 0.04253 0.23884 0.11656 0.35064 3.55416 R16 2.40113 0.02214 0.13806 0.08029 0.22944 2.63057 R17 2.38277 -0.08283 0.05692 -0.15363 -0.09712 2.28565 R18 2.03611 -0.00327 0.00229 -0.00790 -0.00561 2.03050 A1 1.91570 -0.00575 0.00115 -0.02296 -0.02102 1.89468 A2 1.77226 0.01590 -0.02202 0.06883 0.04669 1.81895 A3 1.93338 -0.00196 0.00233 -0.01767 -0.01607 1.91731 A4 1.97155 -0.00874 0.00809 -0.05964 -0.05209 1.91946 A5 1.78109 0.01771 -0.02178 0.06837 0.04568 1.82678 A6 2.09071 -0.01821 0.03231 -0.04302 -0.00860 2.08211 A7 1.97155 -0.00874 0.00809 -0.05964 -0.05209 1.91946 A8 1.77226 0.01590 -0.02202 0.06883 0.04669 1.81895 A9 2.09071 -0.01821 0.03231 -0.04302 -0.00860 2.08211 A10 1.91570 -0.00575 0.00115 -0.02296 -0.02102 1.89468 A11 1.78109 0.01771 -0.02178 0.06837 0.04568 1.82678 A12 1.93338 -0.00196 0.00233 -0.01767 -0.01607 1.91731 A13 2.09953 -0.01721 0.00153 -0.05223 -0.05051 2.04901 A14 2.09996 0.01762 -0.00056 0.04609 0.04513 2.14509 A15 2.08225 -0.00037 -0.00144 0.00643 0.00514 2.08739 A16 2.09953 -0.01721 0.00153 -0.05223 -0.05051 2.04901 A17 2.09996 0.01762 -0.00056 0.04609 0.04513 2.14509 A18 2.08225 -0.00037 -0.00144 0.00643 0.00514 2.08739 A19 2.21915 -0.00395 0.02111 -0.00821 0.01379 2.23294 A20 2.00976 -0.00026 -0.01539 -0.00525 -0.02202 1.98774 A21 1.65975 -0.00665 -0.00786 -0.02669 -0.03444 1.62531 A22 2.05411 0.00420 -0.00581 0.01335 0.00788 2.06198 A23 2.08096 0.00837 -0.00179 0.02335 0.02283 2.10378 A24 2.29413 -0.00092 0.01009 -0.00932 0.00599 2.30012 A25 1.65975 -0.00665 -0.00786 -0.02669 -0.03444 1.62531 A26 2.00976 -0.00026 -0.01539 -0.00525 -0.02202 1.98774 A27 2.21915 -0.00395 0.02111 -0.00821 0.01379 2.23294 A28 2.08095 0.00837 -0.00179 0.02335 0.02283 2.10378 A29 2.05411 0.00420 -0.00581 0.01335 0.00788 2.06198 A30 2.29412 -0.00092 0.01009 -0.00932 0.00599 2.30012 D1 -1.09980 -0.00498 -0.00870 -0.02530 -0.03411 -1.13391 D2 3.13312 -0.00357 -0.00090 -0.01161 -0.01184 3.12128 D3 0.99895 -0.00285 -0.00602 -0.01817 -0.02354 0.97541 D4 0.95047 -0.00640 -0.01650 -0.03899 -0.05638 0.89409 D5 -1.09980 -0.00498 -0.00870 -0.02530 -0.03411 -1.13391 D6 3.04922 -0.00427 -0.01383 -0.03186 -0.04581 3.00340 D7 3.04922 -0.00427 -0.01383 -0.03186 -0.04581 3.00340 D8 0.99895 -0.00285 -0.00602 -0.01817 -0.02354 0.97541 D9 -1.13522 -0.00214 -0.01115 -0.02473 -0.03524 -1.17046 D10 1.44576 -0.00627 -0.02010 -0.03513 -0.05538 1.39038 D11 -1.63757 -0.00707 -0.00978 -0.04109 -0.05075 -1.68832 D12 -0.59263 -0.00823 -0.01072 -0.03746 -0.04814 -0.64077 D13 2.60723 -0.00904 -0.00040 -0.04343 -0.04352 2.56371 D14 -2.78440 0.00049 -0.02472 0.01244 -0.01167 -2.79606 D15 0.41546 -0.00031 -0.01440 0.00648 -0.00704 0.40842 D16 -2.78439 0.00049 -0.02472 0.01244 -0.01167 -2.79606 D17 0.41547 -0.00031 -0.01440 0.00648 -0.00704 0.40842 D18 -0.59263 -0.00823 -0.01072 -0.03746 -0.04814 -0.64077 D19 2.60723 -0.00904 -0.00040 -0.04343 -0.04352 2.56371 D20 1.44576 -0.00627 -0.02010 -0.03513 -0.05538 1.39038 D21 -1.63757 -0.00707 -0.00978 -0.04109 -0.05075 -1.68832 D22 0.71249 -0.00343 -0.02337 0.00449 -0.02175 0.69075 D23 -0.08665 -0.00075 -0.01130 0.00929 0.00054 -0.08611 D24 3.03465 -0.00157 -0.01745 0.00290 -0.01472 3.01993 D25 -2.37141 -0.00365 -0.01324 0.00056 -0.01522 -2.38663 D26 3.11264 -0.00097 -0.00117 0.00535 0.00706 3.11970 D27 -0.04925 -0.00180 -0.00732 -0.00103 -0.00820 -0.05745 D28 3.03465 -0.00157 -0.01745 0.00290 -0.01472 3.01993 D29 -0.08665 -0.00075 -0.01130 0.00929 0.00054 -0.08611 D30 0.71249 -0.00343 -0.02337 0.00449 -0.02175 0.69075 D31 -0.04925 -0.00180 -0.00732 -0.00103 -0.00820 -0.05745 D32 3.11264 -0.00097 -0.00117 0.00535 0.00706 3.11970 D33 -2.37141 -0.00365 -0.01324 0.00055 -0.01522 -2.38663 D34 1.16830 -0.00700 -0.00951 -0.04029 -0.05100 1.11731 D35 -1.95502 -0.00616 -0.00421 -0.03430 -0.03746 -1.99248 D36 -1.93738 -0.00169 0.02425 0.01353 0.03960 -1.89778 D37 1.93501 0.00363 0.00398 0.03215 0.03595 1.97096 D38 -1.93738 -0.00169 0.02425 0.01353 0.03960 -1.89778 D39 1.93501 0.00363 0.00398 0.03215 0.03595 1.97096 D40 1.16831 -0.00700 -0.00951 -0.04029 -0.05100 1.11731 D41 -1.95502 -0.00616 -0.00421 -0.03430 -0.03747 -1.99248 Item Value Threshold Converged? Maximum Force 0.082831 0.000450 NO RMS Force 0.019399 0.000300 NO Maximum Displacement 0.179718 0.001800 NO RMS Displacement 0.057197 0.001200 NO Predicted change in Energy=-5.285986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897480 2.709321 2.461514 2 1 0 -0.962828 3.041634 2.934116 3 1 0 -2.016423 3.241746 1.512208 4 6 0 -1.667211 1.151968 2.188773 5 1 0 -0.861760 1.014955 1.459882 6 1 0 -2.609865 0.815046 1.735734 7 6 0 -1.292861 0.231277 3.359629 8 1 0 -0.834315 -0.708720 3.121372 9 6 0 -3.097868 3.154236 3.309945 10 1 0 -3.419687 4.172984 3.213972 11 6 0 -3.697028 2.353274 4.196854 12 1 0 -4.468157 2.606999 4.900785 13 1 0 -3.269634 1.221799 4.202060 14 6 0 -1.577332 0.523291 4.632793 15 1 0 -2.069598 1.617400 4.786173 16 1 0 -1.448219 -0.100218 5.498299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098798 0.000000 3 H 1.094900 1.780991 0.000000 4 C 1.597736 2.150006 2.224154 0.000000 5 H 2.224154 2.508188 2.508901 1.094900 0.000000 6 H 2.150006 3.017704 2.508189 1.098798 1.780991 7 C 2.704233 2.861483 3.605472 1.535811 2.099771 8 H 3.639881 3.757224 4.426394 2.241789 2.394234 9 C 1.535811 2.170788 2.099771 2.704233 3.605472 10 H 2.241788 2.719270 2.394233 3.639881 4.426394 11 C 2.525182 3.089368 3.289550 3.097690 4.161833 12 H 3.545263 4.042775 4.230408 4.161420 5.232639 13 H 2.669275 3.200130 3.589711 2.574094 3.655158 14 C 3.097688 3.099221 4.161832 2.525182 3.289550 15 H 2.574093 2.585246 3.655157 2.669274 3.589711 16 H 4.161419 4.084345 5.232638 3.545263 4.230409 6 7 8 9 10 6 H 0.000000 7 C 2.170788 0.000000 8 H 2.719270 1.072672 0.000000 9 C 2.861484 3.435725 4.481256 0.000000 10 H 3.757225 4.481256 5.524830 1.072672 0.000000 11 C 3.099222 3.314187 4.327539 1.336840 2.086700 12 H 4.084347 4.254612 5.231167 2.169778 2.529216 13 H 2.585248 2.366105 3.290223 2.135342 3.115818 14 C 3.089368 1.336840 2.086700 3.314186 4.327537 15 H 3.200131 2.135342 3.115818 2.366104 3.290222 16 H 4.042774 2.169777 2.529216 4.254610 5.231165 11 12 13 14 15 11 C 0.000000 12 H 1.074493 0.000000 13 H 1.209516 1.960472 0.000000 14 C 2.834077 3.573588 1.880779 0.000000 15 H 1.880780 2.597215 1.392039 1.209515 0.000000 16 H 3.573587 4.099521 2.597214 1.074493 1.960472 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 -0.701137 -1.137202 -0.382878 2 1 0 -0.427536 -1.126385 -1.447013 3 1 0 -1.242639 -2.065101 -0.171730 4 6 0 0.701139 -1.137201 0.382878 5 1 0 1.242642 -2.065100 0.171730 6 1 0 0.427538 -1.126385 1.447013 7 6 0 1.715305 -0.020708 0.093700 8 1 0 2.739914 -0.205509 0.351870 9 6 0 -1.715305 -0.020710 -0.093701 10 1 0 -2.739913 -0.205511 -0.351872 11 6 0 -1.361792 1.173625 0.391822 12 1 0 -1.980883 2.041389 0.526903 13 1 0 -0.188005 1.261311 0.670147 14 6 0 1.361790 1.173627 -0.391821 15 1 0 0.188004 1.261310 -0.670148 16 1 0 1.980880 2.041392 -0.526903 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0363293 3.0276517 2.1015944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2151326426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.608455212 A.U. after 12 cycles Convg = 0.3255D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011672384 -0.003597151 0.002195831 2 1 -0.009481920 0.006368455 -0.002888314 3 1 0.008872307 -0.009538453 0.001661940 4 6 -0.010513860 0.004264443 -0.005027722 5 1 -0.009059597 0.009430549 -0.001204130 6 1 0.009823141 -0.006171892 0.002054204 7 6 -0.014040508 0.013226438 0.029490676 8 1 -0.002257466 -0.001924298 -0.006003342 9 6 -0.007447948 -0.025602988 0.023038474 10 1 0.005352773 0.003707104 -0.001563383 11 6 0.014469806 -0.051443293 -0.030328878 12 1 -0.001228446 0.004566563 -0.006789304 13 1 -0.067630565 0.071931459 -0.004757351 14 6 0.001672873 0.060740637 -0.009131721 15 1 0.063642574 -0.074228256 0.014505527 16 1 0.006154451 -0.001729317 -0.005252506 ------------------------------------------------------------------- Cartesian Forces: Max 0.074228256 RMS 0.025303652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073773092 RMS 0.013260382 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.24D+00 RLast= 6.44D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.654 Quartic linear search produced a step of 0.93106. Iteration 1 RMS(Cart)= 0.04264697 RMS(Int)= 0.01772716 Iteration 2 RMS(Cart)= 0.01776043 RMS(Int)= 0.00268186 Iteration 3 RMS(Cart)= 0.00021997 RMS(Int)= 0.00267224 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00267224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07643 -0.00738 -0.00956 0.00000 -0.00956 2.06687 R2 2.06906 -0.00704 -0.01259 0.00000 -0.01259 2.05647 R3 3.01928 -0.01930 -0.03155 0.00000 -0.02962 2.98966 R4 2.90226 -0.00527 -0.02278 0.00000 -0.02132 2.88094 R5 2.06906 -0.00704 -0.01259 0.00000 -0.01259 2.05647 R6 2.07643 -0.00738 -0.00956 0.00000 -0.00956 2.06687 R7 2.90226 -0.00527 -0.02278 0.00000 -0.02132 2.88094 R8 2.02706 0.00205 0.00298 0.00000 0.00298 2.03004 R9 2.52626 -0.02256 -0.08610 0.00000 -0.08659 2.43967 R10 2.02706 0.00205 0.00298 0.00000 0.00298 2.03004 R11 2.52626 -0.02256 -0.08610 0.00000 -0.08659 2.43967 R12 2.03050 -0.00249 -0.00522 0.00000 -0.00522 2.02528 R13 2.28565 -0.07377 -0.09042 0.00000 -0.09012 2.19553 R14 3.55416 0.02408 0.32646 0.00000 0.31901 3.87316 R15 3.55416 0.02408 0.32646 0.00000 0.31901 3.87316 R16 2.63057 0.02062 0.21362 0.00000 0.22924 2.85981 R17 2.28565 -0.07377 -0.09042 0.00000 -0.09012 2.19553 R18 2.03050 -0.00249 -0.00522 0.00000 -0.00522 2.02528 A1 1.89468 -0.00346 -0.01957 0.00000 -0.01812 1.87656 A2 1.81895 0.00990 0.04347 0.00000 0.04310 1.86205 A3 1.91731 -0.00123 -0.01496 0.00000 -0.01602 1.90128 A4 1.91946 -0.00494 -0.04850 0.00000 -0.04893 1.87053 A5 1.82678 0.00982 0.04253 0.00000 0.04126 1.86803 A6 2.08211 -0.01037 -0.00801 0.00000 -0.00510 2.07701 A7 1.91946 -0.00494 -0.04850 0.00000 -0.04893 1.87053 A8 1.81895 0.00990 0.04347 0.00000 0.04310 1.86205 A9 2.08211 -0.01037 -0.00801 0.00000 -0.00510 2.07701 A10 1.89468 -0.00346 -0.01957 0.00000 -0.01812 1.87656 A11 1.82678 0.00982 0.04253 0.00000 0.04126 1.86803 A12 1.91731 -0.00123 -0.01496 0.00000 -0.01602 1.90129 A13 2.04901 -0.00939 -0.04703 0.00000 -0.04690 2.00211 A14 2.14509 0.00752 0.04201 0.00000 0.04175 2.18684 A15 2.08739 0.00192 0.00479 0.00000 0.00491 2.09230 A16 2.04901 -0.00939 -0.04703 0.00000 -0.04690 2.00211 A17 2.14509 0.00752 0.04201 0.00000 0.04175 2.18684 A18 2.08739 0.00192 0.00479 0.00000 0.00491 2.09230 A19 2.23294 -0.00488 0.01284 0.00000 0.01421 2.24715 A20 1.98774 0.00316 -0.02050 0.00000 -0.02263 1.96511 A21 1.62531 -0.00186 -0.03207 0.00000 -0.03211 1.59320 A22 2.06198 0.00171 0.00733 0.00000 0.00777 2.06976 A23 2.10378 0.00544 0.02125 0.00000 0.02317 2.12695 A24 2.30012 0.00014 0.00558 0.00000 0.01245 2.31257 A25 1.62531 -0.00186 -0.03207 0.00000 -0.03211 1.59320 A26 1.98774 0.00316 -0.02050 0.00000 -0.02263 1.96512 A27 2.23294 -0.00488 0.01284 0.00000 0.01421 2.24715 A28 2.10378 0.00544 0.02125 0.00000 0.02317 2.12695 A29 2.06198 0.00171 0.00733 0.00000 0.00777 2.06976 A30 2.30012 0.00014 0.00558 0.00000 0.01245 2.31257 D1 -1.13391 -0.00301 -0.03176 0.00000 -0.03179 -1.16570 D2 3.12128 -0.00196 -0.01102 0.00000 -0.00977 3.11151 D3 0.97541 -0.00167 -0.02192 0.00000 -0.02132 0.95409 D4 0.89409 -0.00406 -0.05250 0.00000 -0.05381 0.84027 D5 -1.13391 -0.00301 -0.03176 0.00000 -0.03179 -1.16570 D6 3.00340 -0.00271 -0.04265 0.00000 -0.04334 2.96007 D7 3.00340 -0.00271 -0.04265 0.00000 -0.04334 2.96007 D8 0.97541 -0.00167 -0.02192 0.00000 -0.02132 0.95409 D9 -1.17046 -0.00137 -0.03281 0.00000 -0.03286 -1.20332 D10 1.39038 -0.00367 -0.05156 0.00000 -0.05185 1.33853 D11 -1.68832 -0.00455 -0.04725 0.00000 -0.04733 -1.73565 D12 -0.64077 -0.00429 -0.04482 0.00000 -0.04479 -0.68556 D13 2.56371 -0.00518 -0.04052 0.00000 -0.04027 2.52344 D14 -2.79606 0.00109 -0.01086 0.00000 -0.01055 -2.80661 D15 0.40842 0.00020 -0.00656 0.00000 -0.00603 0.40239 D16 -2.79606 0.00109 -0.01086 0.00000 -0.01055 -2.80661 D17 0.40842 0.00020 -0.00656 0.00000 -0.00603 0.40239 D18 -0.64077 -0.00429 -0.04482 0.00000 -0.04479 -0.68556 D19 2.56371 -0.00518 -0.04052 0.00000 -0.04027 2.52344 D20 1.39038 -0.00367 -0.05156 0.00000 -0.05185 1.33853 D21 -1.68832 -0.00455 -0.04725 0.00000 -0.04733 -1.73565 D22 0.69075 -0.00143 -0.02025 0.00000 -0.02415 0.66660 D23 -0.08611 0.00123 0.00050 0.00000 0.00371 -0.08240 D24 3.01993 0.00070 -0.01371 0.00000 -0.01398 3.00595 D25 -2.38663 -0.00196 -0.01417 0.00000 -0.01773 -2.40436 D26 3.11970 0.00071 0.00658 0.00000 0.01012 3.12982 D27 -0.05745 0.00017 -0.00763 0.00000 -0.00756 -0.06501 D28 3.01993 0.00070 -0.01371 0.00000 -0.01398 3.00595 D29 -0.08611 0.00123 0.00050 0.00000 0.00371 -0.08240 D30 0.69075 -0.00143 -0.02025 0.00000 -0.02415 0.66660 D31 -0.05745 0.00017 -0.00763 0.00000 -0.00756 -0.06501 D32 3.11970 0.00071 0.00658 0.00000 0.01012 3.12983 D33 -2.38663 -0.00196 -0.01417 0.00000 -0.01773 -2.40436 D34 1.11731 -0.00572 -0.04748 0.00000 -0.04905 1.06826 D35 -1.99248 -0.00509 -0.03488 0.00000 -0.03357 -2.02605 D36 -1.89778 -0.00038 0.03687 0.00000 0.03944 -1.85834 D37 1.97096 0.00407 0.03348 0.00000 0.03330 2.00426 D38 -1.89778 -0.00038 0.03687 0.00000 0.03944 -1.85834 D39 1.97096 0.00407 0.03348 0.00000 0.03330 2.00426 D40 1.11731 -0.00572 -0.04748 0.00000 -0.04905 1.06826 D41 -1.99248 -0.00509 -0.03488 0.00000 -0.03357 -2.02605 Item Value Threshold Converged? Maximum Force 0.073773 0.000450 NO RMS Force 0.013260 0.000300 NO Maximum Displacement 0.155966 0.001800 NO RMS Displacement 0.053675 0.001200 NO Predicted change in Energy=-3.300000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906883 2.695012 2.489364 2 1 0 -0.995791 3.066516 2.967027 3 1 0 -1.990868 3.182700 1.520155 4 6 0 -1.681269 1.152764 2.218278 5 1 0 -0.894946 1.069606 1.470589 6 1 0 -2.604020 0.774544 1.769116 7 6 0 -1.289637 0.247460 3.380703 8 1 0 -0.845265 -0.687048 3.092191 9 6 0 -3.111757 3.131911 3.314944 10 1 0 -3.388794 4.162799 3.194401 11 6 0 -3.742116 2.391606 4.164254 12 1 0 -4.516205 2.669262 4.851494 13 1 0 -3.348390 1.298676 4.182309 14 6 0 -1.516731 0.493894 4.627470 15 1 0 -1.987064 1.542699 4.796688 16 1 0 -1.370529 -0.145408 5.475127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093740 0.000000 3 H 1.088237 1.759862 0.000000 4 C 1.582061 2.166322 2.168840 0.000000 5 H 2.168840 2.497429 2.380897 1.088237 0.000000 6 H 2.166323 3.045411 2.497429 1.093740 1.759862 7 C 2.676937 2.864359 3.545278 1.524527 2.116658 8 H 3.595659 3.758666 4.331126 2.201712 2.391212 9 C 1.524527 2.145375 2.116658 2.676937 3.545278 10 H 2.201712 2.641968 2.391211 3.595659 4.331126 11 C 2.503077 3.071019 3.268633 3.093322 4.136411 12 H 3.519784 4.012772 4.211741 4.155773 5.206048 13 H 2.625597 3.183848 3.532631 2.580310 3.664054 14 C 3.093321 3.105935 4.136410 2.503076 3.268633 15 H 2.580309 2.579205 3.664053 2.625596 3.532630 16 H 4.155772 4.092365 5.206047 3.519784 4.211741 6 7 8 9 10 6 H 0.000000 7 C 2.145375 0.000000 8 H 2.641969 1.074249 0.000000 9 C 2.864360 3.412404 4.446465 0.000000 10 H 3.758667 4.446465 5.477317 1.074249 0.000000 11 C 3.105936 3.350518 4.361098 1.291020 2.050018 12 H 4.092366 4.294077 5.275961 2.132488 2.499532 13 H 2.579206 2.446650 3.375958 2.041829 3.029982 14 C 3.071018 1.291020 2.050018 3.350517 4.361097 15 H 3.183848 2.041829 3.029982 2.446649 3.375958 16 H 4.012771 2.132487 2.499532 4.294076 5.275960 11 12 13 14 15 11 C 0.000000 12 H 1.071729 0.000000 13 H 1.161827 1.920964 0.000000 14 C 2.961118 3.712042 2.049590 0.000000 15 H 2.049590 2.769242 1.513346 1.161826 0.000000 16 H 3.712042 4.266915 2.769240 1.071730 1.920964 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 -0.686765 -1.110959 -0.392534 2 1 0 -0.439611 -1.095200 -1.457866 3 1 0 -1.176174 -2.060257 -0.183796 4 6 0 0.686766 -1.110959 0.392534 5 1 0 1.176175 -2.060256 0.183796 6 1 0 0.439612 -1.095200 1.457866 7 6 0 1.703022 -0.011762 0.104134 8 1 0 2.707926 -0.237934 0.409131 9 6 0 -1.703021 -0.011763 -0.104134 10 1 0 -2.707925 -0.237936 -0.409132 11 6 0 -1.427333 1.147189 0.393418 12 1 0 -2.070672 1.995854 0.513772 13 1 0 -0.308971 1.250735 0.690717 14 6 0 1.427331 1.147189 -0.393418 15 1 0 0.308970 1.250734 -0.690718 16 1 0 2.070670 1.995856 -0.513772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1928655 2.9646150 2.1048158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7689444501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.640520054 A.U. after 11 cycles Convg = 0.5995D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007140239 -0.008482363 -0.000124356 2 1 -0.004929677 0.002175716 -0.001906626 3 1 0.003291848 -0.002078557 0.001090376 4 6 -0.006439885 0.008885740 -0.001587516 5 1 -0.003448087 0.001988543 -0.000708481 6 1 0.005199058 -0.002020544 0.001248078 7 6 0.005852455 -0.014051972 -0.031195391 8 1 -0.001265515 -0.002659268 -0.003898089 9 6 0.014405317 0.025720003 -0.018325724 10 1 0.003107915 0.003720432 -0.000605864 11 6 -0.000621808 -0.079375225 0.009850134 12 1 -0.002187778 0.004053814 -0.006157649 13 1 -0.050470779 0.051476469 0.003141902 14 6 -0.018650851 0.068274243 0.037263527 15 1 0.042669759 -0.055969299 0.015927392 16 1 0.006347790 -0.001657733 -0.004011713 ------------------------------------------------------------------- Cartesian Forces: Max 0.079375225 RMS 0.023331510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055691165 RMS 0.010780754 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Eigenvalues --- 0.00499 0.00886 0.01481 0.01577 0.02079 Eigenvalues --- 0.02836 0.03154 0.03354 0.03645 0.03706 Eigenvalues --- 0.04377 0.04618 0.05277 0.05805 0.10147 Eigenvalues --- 0.10177 0.11265 0.12262 0.12851 0.13418 Eigenvalues --- 0.15890 0.15959 0.15984 0.18061 0.19742 Eigenvalues --- 0.21575 0.26812 0.27243 0.27903 0.29196 Eigenvalues --- 0.30023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37240 0.37437 0.50320 Eigenvalues --- 0.51597 0.708201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41435237D-02. Quartic linear search produced a step of 0.58297. Iteration 1 RMS(Cart)= 0.04803151 RMS(Int)= 0.01189490 Iteration 2 RMS(Cart)= 0.01052151 RMS(Int)= 0.00244373 Iteration 3 RMS(Cart)= 0.00005866 RMS(Int)= 0.00244305 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00244305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06687 -0.00420 -0.00557 -0.00867 -0.01424 2.05263 R2 2.05647 -0.00216 -0.00734 -0.00257 -0.00991 2.04656 R3 2.98966 -0.00801 -0.01727 -0.02320 -0.03931 2.95035 R4 2.88094 -0.00015 -0.01243 0.00193 -0.01017 2.87076 R5 2.05647 -0.00216 -0.00734 -0.00257 -0.00991 2.04656 R6 2.06687 -0.00420 -0.00557 -0.00867 -0.01424 2.05263 R7 2.88094 -0.00015 -0.01243 0.00193 -0.01017 2.87076 R8 2.03004 0.00284 0.00174 0.00863 0.01037 2.04040 R9 2.43967 0.03777 -0.05048 0.09320 0.04217 2.48184 R10 2.03004 0.00284 0.00174 0.00863 0.01037 2.04040 R11 2.43967 0.03777 -0.05048 0.09320 0.04217 2.48184 R12 2.02528 -0.00132 -0.00304 -0.00283 -0.00587 2.01940 R13 2.19553 -0.05569 -0.05254 -0.13715 -0.18787 2.00767 R14 3.87316 0.01170 0.18597 0.09234 0.27199 4.14516 R15 3.87316 0.01170 0.18597 0.09234 0.27199 4.14516 R16 2.85981 0.01923 0.13364 0.09941 0.24673 3.10654 R17 2.19553 -0.05569 -0.05254 -0.13715 -0.18787 2.00767 R18 2.02528 -0.00132 -0.00304 -0.00283 -0.00587 2.01940 A1 1.87656 -0.00144 -0.01056 -0.01039 -0.02008 1.85648 A2 1.86205 0.00439 0.02513 0.01720 0.04269 1.90474 A3 1.90128 -0.00121 -0.00934 -0.00040 -0.01080 1.89049 A4 1.87053 -0.00207 -0.02852 -0.00104 -0.03008 1.84045 A5 1.86803 0.00246 0.02405 -0.00016 0.02375 1.89178 A6 2.07701 -0.00223 -0.00297 -0.00634 -0.00819 2.06882 A7 1.87053 -0.00207 -0.02852 -0.00104 -0.03008 1.84045 A8 1.86205 0.00439 0.02513 0.01720 0.04269 1.90474 A9 2.07701 -0.00223 -0.00297 -0.00634 -0.00819 2.06882 A10 1.87656 -0.00144 -0.01056 -0.01039 -0.02008 1.85648 A11 1.86803 0.00246 0.02405 -0.00016 0.02375 1.89178 A12 1.90129 -0.00121 -0.00934 -0.00040 -0.01080 1.89049 A13 2.00211 -0.00167 -0.02734 -0.00726 -0.03406 1.96805 A14 2.18684 -0.00264 0.02434 -0.01603 0.00712 2.19396 A15 2.09230 0.00437 0.00286 0.02444 0.02779 2.12009 A16 2.00211 -0.00167 -0.02734 -0.00726 -0.03406 1.96805 A17 2.18684 -0.00264 0.02434 -0.01603 0.00712 2.19396 A18 2.09230 0.00437 0.00286 0.02444 0.02779 2.12009 A19 2.24715 -0.00542 0.00828 -0.03487 -0.02550 2.22165 A20 1.96511 0.00561 -0.01319 0.04474 0.03098 1.99610 A21 1.59320 0.00166 -0.01872 0.00184 -0.01722 1.57598 A22 2.06976 -0.00020 0.00453 -0.01015 -0.00655 2.06320 A23 2.12695 0.00223 0.01350 0.02417 0.04062 2.16756 A24 2.31257 -0.00071 0.00726 -0.01026 -0.00003 2.31254 A25 1.59320 0.00166 -0.01872 0.00184 -0.01722 1.57598 A26 1.96512 0.00561 -0.01319 0.04474 0.03098 1.99610 A27 2.24715 -0.00542 0.00828 -0.03487 -0.02550 2.22165 A28 2.12695 0.00223 0.01350 0.02417 0.04062 2.16756 A29 2.06976 -0.00020 0.00453 -0.01015 -0.00656 2.06320 A30 2.31257 -0.00071 0.00726 -0.01026 -0.00003 2.31254 D1 -1.16570 -0.00069 -0.01854 -0.01492 -0.03323 -1.19893 D2 3.11151 -0.00016 -0.00570 -0.01074 -0.01543 3.09607 D3 0.95409 -0.00070 -0.01243 -0.02045 -0.03202 0.92207 D4 0.84027 -0.00122 -0.03137 -0.01910 -0.05103 0.78924 D5 -1.16570 -0.00069 -0.01854 -0.01492 -0.03323 -1.19893 D6 2.96007 -0.00123 -0.02526 -0.02463 -0.04982 2.91025 D7 2.96007 -0.00123 -0.02526 -0.02463 -0.04982 2.91025 D8 0.95409 -0.00070 -0.01243 -0.02045 -0.03202 0.92207 D9 -1.20332 -0.00123 -0.01916 -0.03016 -0.04861 -1.25193 D10 1.33853 -0.00075 -0.03023 -0.00558 -0.03564 1.30289 D11 -1.73565 -0.00197 -0.02759 -0.02643 -0.05331 -1.78897 D12 -0.68556 0.00025 -0.02611 0.00690 -0.01899 -0.70455 D13 2.52344 -0.00097 -0.02348 -0.01394 -0.03666 2.48678 D14 -2.80661 0.00252 -0.00615 0.01286 0.00728 -2.79933 D15 0.40239 0.00130 -0.00351 -0.00799 -0.01039 0.39200 D16 -2.80661 0.00252 -0.00615 0.01286 0.00728 -2.79933 D17 0.40239 0.00130 -0.00351 -0.00799 -0.01039 0.39200 D18 -0.68556 0.00025 -0.02611 0.00690 -0.01899 -0.70455 D19 2.52344 -0.00097 -0.02348 -0.01394 -0.03666 2.48678 D20 1.33853 -0.00075 -0.03023 -0.00558 -0.03564 1.30289 D21 -1.73565 -0.00197 -0.02759 -0.02643 -0.05331 -1.78896 D22 0.66660 0.00253 -0.01408 0.03526 0.01690 0.68350 D23 -0.08240 0.00353 0.00216 0.05219 0.05886 -0.02354 D24 3.00595 0.00343 -0.00815 0.04583 0.03831 3.04426 D25 -2.40436 0.00148 -0.01034 0.01464 0.00004 -2.40432 D26 3.12982 0.00248 0.00590 0.03157 0.04200 -3.11136 D27 -0.06501 0.00238 -0.00441 0.02522 0.02146 -0.04355 D28 3.00595 0.00343 -0.00815 0.04583 0.03831 3.04426 D29 -0.08240 0.00353 0.00216 0.05219 0.05886 -0.02354 D30 0.66660 0.00253 -0.01408 0.03526 0.01690 0.68350 D31 -0.06501 0.00238 -0.00441 0.02522 0.02146 -0.04355 D32 3.12983 0.00248 0.00590 0.03157 0.04200 -3.11136 D33 -2.40436 0.00148 -0.01034 0.01464 0.00004 -2.40432 D34 1.06826 -0.00391 -0.02859 -0.09630 -0.12501 0.94325 D35 -2.02605 -0.00362 -0.01957 -0.08960 -0.10569 -2.13174 D36 -1.85834 0.00120 0.02299 0.04344 0.06918 -1.78916 D37 2.00426 0.00548 0.01941 0.07225 0.09183 2.09610 D38 -1.85834 0.00120 0.02299 0.04343 0.06918 -1.78916 D39 2.00426 0.00548 0.01941 0.07225 0.09183 2.09610 D40 1.06826 -0.00391 -0.02859 -0.09630 -0.12501 0.94325 D41 -2.02605 -0.00362 -0.01957 -0.08960 -0.10569 -2.13174 Item Value Threshold Converged? Maximum Force 0.055691 0.000450 NO RMS Force 0.010781 0.000300 NO Maximum Displacement 0.188599 0.001800 NO RMS Displacement 0.053207 0.001200 NO Predicted change in Energy=-2.563756D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895344 2.683026 2.505484 2 1 0 -1.003321 3.072145 2.987896 3 1 0 -1.944076 3.151683 1.530366 4 6 0 -1.702325 1.159270 2.225421 5 1 0 -0.940652 1.101248 1.457725 6 1 0 -2.611626 0.760198 1.785247 7 6 0 -1.292717 0.256109 3.376211 8 1 0 -0.863821 -0.676976 3.042701 9 6 0 -3.105152 3.125292 3.310817 10 1 0 -3.340619 4.169787 3.171483 11 6 0 -3.787898 2.373684 4.143758 12 1 0 -4.588512 2.677881 4.782849 13 1 0 -3.442102 1.371589 4.214113 14 6 0 -1.472591 0.510870 4.651982 15 1 0 -1.928785 1.449378 4.851501 16 1 0 -1.270726 -0.138191 5.476558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086204 0.000000 3 H 1.082991 1.736588 0.000000 4 C 1.561257 2.174642 2.123972 0.000000 5 H 2.123972 2.495954 2.283948 1.082991 0.000000 6 H 2.174642 3.062369 2.495954 1.086204 1.736588 7 C 2.647876 2.857376 3.495105 1.519143 2.125747 8 H 3.555595 3.752116 4.255906 2.177805 2.383303 9 C 1.519143 2.127156 2.125747 2.647876 3.495105 10 H 2.177805 2.588722 2.383303 3.555595 4.255906 11 C 2.522181 3.094792 3.291623 3.082926 4.115906 12 H 3.526978 4.028758 4.218551 4.144477 5.181612 13 H 2.651743 3.216077 3.551804 2.650811 3.732025 14 C 3.082926 3.090231 4.115905 2.522181 3.291623 15 H 2.650811 2.638727 3.732025 2.651743 3.551804 16 H 4.144477 4.070774 5.181612 3.526978 4.218551 6 7 8 9 10 6 H 0.000000 7 C 2.127156 0.000000 8 H 2.588722 1.079736 0.000000 9 C 2.857376 3.394319 4.421842 0.000000 10 H 3.752116 4.421842 5.444467 1.079736 0.000000 11 C 3.090231 3.361426 4.366816 1.313334 2.090780 12 H 4.070774 4.325029 5.306270 2.137150 2.525771 13 H 2.638727 2.562466 3.495191 2.001237 2.987857 14 C 3.094791 1.313334 2.090780 3.361425 4.366816 15 H 3.216077 2.001237 2.987856 2.562466 3.495191 16 H 4.028757 2.137150 2.525771 4.325028 5.306270 11 12 13 14 15 11 C 0.000000 12 H 1.068623 0.000000 13 H 1.062412 1.828692 0.000000 14 C 3.014800 3.797634 2.193523 0.000000 15 H 2.193524 2.930543 1.643911 1.062411 0.000000 16 H 3.797634 4.406721 2.930542 1.068623 1.828691 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 -0.662843 -1.100339 -0.412334 2 1 0 -0.423247 -1.076986 -1.471526 3 1 0 -1.119798 -2.063966 -0.223958 4 6 0 0.662844 -1.100339 0.412334 5 1 0 1.119798 -2.063966 0.223958 6 1 0 0.423247 -1.076985 1.471526 7 6 0 1.692042 -0.018771 0.131699 8 1 0 2.679097 -0.280213 0.482698 9 6 0 -1.692042 -0.018771 -0.131699 10 1 0 -2.679096 -0.280214 -0.482699 11 6 0 -1.447388 1.147166 0.421097 12 1 0 -2.132198 1.956448 0.555456 13 1 0 -0.432819 1.296383 0.698769 14 6 0 1.447388 1.147166 -0.421097 15 1 0 0.432819 1.296383 -0.698770 16 1 0 2.132197 1.956449 -0.555456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1508613 2.9429297 2.1120840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6995976474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.666111952 A.U. after 11 cycles Convg = 0.3815D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000731763 -0.008111052 -0.000135359 2 1 0.001268349 -0.000927626 0.000618941 3 1 -0.001323882 0.003579384 -0.000722042 4 6 -0.000656523 0.007311421 0.003529173 5 1 0.002008869 -0.003184846 -0.000952454 6 1 -0.001481556 0.000804820 -0.000097789 7 6 0.005306454 -0.011554409 -0.007063404 8 1 -0.001123697 0.000189771 0.003407143 9 6 -0.000949837 0.014063732 -0.003586623 10 1 -0.001433502 -0.001662651 0.002843958 11 6 0.003935573 -0.005425072 -0.007830711 12 1 -0.003183931 0.005610795 -0.003956854 13 1 -0.021410646 -0.005842985 0.003323253 14 6 0.001525748 0.008570125 -0.005518997 15 1 0.012406025 0.000657062 0.018688375 16 1 0.005844320 -0.004078469 -0.002546608 ------------------------------------------------------------------- Cartesian Forces: Max 0.021410646 RMS 0.006376565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011467794 RMS 0.002895940 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 9.98D-01 RLast= 6.53D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00510 0.00873 0.01516 0.01623 0.02111 Eigenvalues --- 0.02805 0.03159 0.03212 0.03595 0.03672 Eigenvalues --- 0.04320 0.04665 0.05257 0.05752 0.10112 Eigenvalues --- 0.10158 0.11284 0.12132 0.12769 0.12828 Eigenvalues --- 0.15951 0.16084 0.16228 0.18032 0.19058 Eigenvalues --- 0.21004 0.26761 0.27161 0.27871 0.28956 Eigenvalues --- 0.35537 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37292 0.38434 0.50162 Eigenvalues --- 0.51087 0.699191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36911819D-03. Quartic linear search produced a step of 0.17036. Iteration 1 RMS(Cart)= 0.04264486 RMS(Int)= 0.00163330 Iteration 2 RMS(Cart)= 0.00130034 RMS(Int)= 0.00100586 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00100585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00098 -0.00243 0.00292 0.00050 2.05312 R2 2.04656 0.00226 -0.00169 0.00600 0.00431 2.05087 R3 2.95035 0.00062 -0.00670 -0.00159 -0.00845 2.94190 R4 2.87076 0.00249 -0.00173 0.00462 0.00237 2.87313 R5 2.04656 0.00226 -0.00169 0.00600 0.00431 2.05087 R6 2.05263 0.00098 -0.00243 0.00292 0.00050 2.05312 R7 2.87076 0.00249 -0.00173 0.00462 0.00237 2.87313 R8 2.04040 -0.00166 0.00177 -0.00521 -0.00344 2.03696 R9 2.48184 0.00327 0.00718 -0.00576 0.00126 2.48310 R10 2.04040 -0.00166 0.00177 -0.00521 -0.00344 2.03696 R11 2.48184 0.00327 0.00718 -0.00576 0.00126 2.48310 R12 2.01940 0.00162 -0.00100 0.00354 0.00254 2.02195 R13 2.00767 0.00404 -0.03201 0.02097 -0.01034 1.99733 R14 4.14516 0.00598 0.04634 0.10470 0.15065 4.29581 R15 4.14516 0.00598 0.04634 0.10470 0.15065 4.29581 R16 3.10654 0.01147 0.04203 0.10392 0.14744 3.25399 R17 2.00767 0.00404 -0.03201 0.02097 -0.01034 1.99733 R18 2.01940 0.00162 -0.00100 0.00354 0.00254 2.02195 A1 1.85648 0.00019 -0.00342 0.00108 -0.00228 1.85421 A2 1.90474 -0.00210 0.00727 -0.00923 -0.00153 1.90322 A3 1.89049 0.00102 -0.00184 0.00761 0.00535 1.89583 A4 1.84045 0.00235 -0.00512 0.01918 0.01369 1.85414 A5 1.89178 -0.00355 0.00405 -0.01994 -0.01548 1.87630 A6 2.06882 0.00194 -0.00140 0.00124 -0.00021 2.06860 A7 1.84045 0.00235 -0.00512 0.01918 0.01369 1.85414 A8 1.90474 -0.00210 0.00727 -0.00923 -0.00153 1.90322 A9 2.06882 0.00194 -0.00140 0.00124 -0.00021 2.06860 A10 1.85648 0.00019 -0.00342 0.00108 -0.00228 1.85421 A11 1.89178 -0.00355 0.00405 -0.01994 -0.01548 1.87630 A12 1.89049 0.00102 -0.00184 0.00761 0.00535 1.89583 A13 1.96805 0.00530 -0.00580 0.02694 0.02113 1.98918 A14 2.19396 -0.00420 0.00121 -0.01331 -0.01247 2.18148 A15 2.12009 -0.00107 0.00473 -0.01244 -0.00774 2.11235 A16 1.96805 0.00530 -0.00580 0.02694 0.02113 1.98918 A17 2.19396 -0.00420 0.00121 -0.01331 -0.01247 2.18148 A18 2.12009 -0.00107 0.00473 -0.01244 -0.00774 2.11235 A19 2.22165 -0.00542 -0.00434 -0.03936 -0.04379 2.17786 A20 1.99610 0.00435 0.00528 0.04327 0.04926 2.04535 A21 1.57598 0.00065 -0.00293 -0.00191 -0.00442 1.57156 A22 2.06320 0.00120 -0.00112 -0.00340 -0.00529 2.05791 A23 2.16756 0.00197 0.00692 0.03692 0.04553 2.21309 A24 2.31254 -0.00434 -0.00001 -0.02540 -0.02805 2.28449 A25 1.57598 0.00065 -0.00293 -0.00191 -0.00442 1.57156 A26 1.99610 0.00435 0.00528 0.04327 0.04926 2.04535 A27 2.22165 -0.00542 -0.00434 -0.03936 -0.04379 2.17786 A28 2.16756 0.00197 0.00692 0.03692 0.04553 2.21309 A29 2.06320 0.00120 -0.00112 -0.00340 -0.00529 2.05791 A30 2.31254 -0.00434 -0.00001 -0.02540 -0.02805 2.28449 D1 -1.19893 0.00027 -0.00566 -0.02724 -0.03270 -1.23163 D2 3.09607 -0.00017 -0.00263 -0.03390 -0.03627 3.05980 D3 0.92207 -0.00123 -0.00546 -0.03716 -0.04216 0.87991 D4 0.78924 0.00071 -0.00869 -0.02058 -0.02913 0.76012 D5 -1.19893 0.00027 -0.00566 -0.02724 -0.03270 -1.23163 D6 2.91025 -0.00079 -0.00849 -0.03050 -0.03858 2.87167 D7 2.91025 -0.00079 -0.00849 -0.03050 -0.03858 2.87167 D8 0.92207 -0.00123 -0.00546 -0.03716 -0.04216 0.87991 D9 -1.25193 -0.00228 -0.00828 -0.04042 -0.04804 -1.29997 D10 1.30289 0.00025 -0.00607 0.02599 0.02034 1.32323 D11 -1.78897 -0.00033 -0.00908 -0.00119 -0.00984 -1.79881 D12 -0.70455 0.00135 -0.00323 0.03113 0.02828 -0.67627 D13 2.48678 0.00077 -0.00625 0.00396 -0.00189 2.48488 D14 -2.79933 -0.00024 0.00124 0.02102 0.02286 -2.77647 D15 0.39200 -0.00082 -0.00177 -0.00616 -0.00732 0.38468 D16 -2.79933 -0.00024 0.00124 0.02101 0.02285 -2.77647 D17 0.39200 -0.00082 -0.00177 -0.00616 -0.00732 0.38468 D18 -0.70455 0.00135 -0.00323 0.03113 0.02828 -0.67627 D19 2.48678 0.00077 -0.00625 0.00396 -0.00189 2.48488 D20 1.30289 0.00025 -0.00607 0.02598 0.02034 1.32323 D21 -1.78896 -0.00033 -0.00908 -0.00119 -0.00984 -1.79881 D22 0.68350 0.00285 0.00288 0.02808 0.02861 0.71211 D23 -0.02354 0.00007 0.01003 0.04120 0.05358 0.03004 D24 3.04426 0.00226 0.00653 0.05001 0.05679 3.10105 D25 -2.40432 0.00207 0.00001 -0.00233 -0.00431 -2.40862 D26 -3.11136 -0.00071 0.00716 0.01080 0.02066 -3.09070 D27 -0.04355 0.00148 0.00366 0.01961 0.02387 -0.01968 D28 3.04426 0.00226 0.00653 0.05001 0.05679 3.10105 D29 -0.02354 0.00007 0.01003 0.04120 0.05358 0.03004 D30 0.68350 0.00285 0.00288 0.02808 0.02861 0.71211 D31 -0.04355 0.00148 0.00366 0.01961 0.02387 -0.01968 D32 -3.11136 -0.00071 0.00716 0.01080 0.02066 -3.09070 D33 -2.40432 0.00207 0.00001 -0.00233 -0.00431 -2.40862 D34 0.94325 -0.00242 -0.02130 -0.10321 -0.12392 0.81933 D35 -2.13174 -0.00407 -0.01800 -0.10928 -0.12493 -2.25667 D36 -1.78916 -0.00023 0.01179 0.05902 0.07122 -1.71794 D37 2.09610 0.00535 0.01565 0.08930 0.10459 2.20068 D38 -1.78916 -0.00023 0.01179 0.05902 0.07121 -1.71794 D39 2.09610 0.00535 0.01565 0.08930 0.10459 2.20068 D40 0.94325 -0.00242 -0.02130 -0.10321 -0.12392 0.81933 D41 -2.13174 -0.00407 -0.01800 -0.10928 -0.12493 -2.25667 Item Value Threshold Converged? Maximum Force 0.011468 0.000450 NO RMS Force 0.002896 0.000300 NO Maximum Displacement 0.208728 0.001800 NO RMS Displacement 0.042575 0.001200 NO Predicted change in Energy=-5.260769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.886964 2.678560 2.522381 2 1 0 -0.993430 3.044413 3.020536 3 1 0 -1.918211 3.170302 1.555410 4 6 0 -1.720420 1.158139 2.232274 5 1 0 -0.973259 1.078745 1.449161 6 1 0 -2.645020 0.774394 1.810060 7 6 0 -1.290072 0.244998 3.369188 8 1 0 -0.858505 -0.687245 3.042733 9 6 0 -3.104125 3.138518 3.308866 10 1 0 -3.346121 4.179949 3.171904 11 6 0 -3.813608 2.378240 4.112113 12 1 0 -4.648305 2.714066 4.691194 13 1 0 -3.494564 1.378454 4.237674 14 6 0 -1.432027 0.514870 4.647317 15 1 0 -1.905362 1.425787 4.898929 16 1 0 -1.160272 -0.145196 5.444371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086467 0.000000 3 H 1.085274 1.737142 0.000000 4 C 1.556785 2.169770 2.132151 0.000000 5 H 2.132151 2.516640 2.297571 1.085274 0.000000 6 H 2.169770 3.057121 2.516640 1.086467 1.737142 7 C 2.644918 2.836597 3.498822 1.520395 2.117076 8 H 3.557688 3.734163 4.267995 2.192074 2.381463 9 C 1.520395 2.132375 2.117076 2.644918 3.498822 10 H 2.192074 2.616774 2.381463 3.557688 4.267995 11 C 2.515829 3.096568 3.279729 3.066574 4.104581 12 H 3.511412 4.032163 4.182667 4.127918 5.166335 13 H 2.686426 3.242301 3.590286 2.686588 3.771288 14 C 3.066574 3.039305 4.104581 2.515829 3.279729 15 H 2.686588 2.641956 3.771288 2.686426 3.590286 16 H 4.127918 4.009541 5.166335 3.511412 4.182668 6 7 8 9 10 6 H 0.000000 7 C 2.132375 0.000000 8 H 2.616774 1.077915 0.000000 9 C 2.836597 3.415683 4.444109 0.000000 10 H 3.734163 4.444109 5.467587 1.077915 0.000000 11 C 3.039305 3.386871 4.390149 1.314000 2.085353 12 H 4.009541 4.372840 5.352469 2.115534 2.480472 13 H 2.641955 2.626552 3.555813 2.028041 3.001046 14 C 3.096567 1.314000 2.085353 3.386871 4.390149 15 H 3.242301 2.028042 3.001046 2.626553 3.555813 16 H 4.032163 2.115534 2.480472 4.372840 5.352469 11 12 13 14 15 11 C 0.000000 12 H 1.069969 0.000000 13 H 1.056942 1.822267 0.000000 14 C 3.070915 3.896515 2.273245 0.000000 15 H 2.273246 3.037524 1.721935 1.056942 0.000000 16 H 3.896515 4.572639 3.037523 1.069969 1.822267 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 0.649159 -1.084619 0.429520 2 1 0 0.378621 -1.042631 1.480927 3 1 0 1.115493 -2.052266 0.274561 4 6 0 -0.649159 -1.084619 -0.429520 5 1 0 -1.115493 -2.052266 -0.274561 6 1 0 -0.378621 -1.042630 -1.480927 7 6 0 -1.700710 -0.021145 -0.155909 8 1 0 -2.685539 -0.277374 -0.511379 9 6 0 1.700710 -0.021145 0.155909 10 1 0 2.685539 -0.277374 0.511378 11 6 0 1.472332 1.129678 -0.435738 12 1 0 2.207514 1.890563 -0.595095 13 1 0 0.475318 1.338222 -0.717870 14 6 0 -1.472332 1.129678 0.435738 15 1 0 -0.475318 1.338222 0.717870 16 1 0 -2.207514 1.890563 0.595095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137495 2.8781731 2.1083740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3126901371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.673140337 A.U. after 12 cycles Convg = 0.9369D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924774 -0.001778270 0.000007845 2 1 0.001110569 -0.000677277 0.000479761 3 1 -0.000155086 0.001245876 -0.000262011 4 6 -0.000957247 0.001759568 0.000071539 5 1 0.000484342 -0.001056234 -0.000542851 6 1 -0.001234363 0.000605966 -0.000177142 7 6 0.002383171 -0.001281575 -0.003783041 8 1 -0.000479821 0.000431611 0.001791426 9 6 0.000598070 0.002998731 -0.003504788 10 1 -0.000782016 -0.001158399 0.001293173 11 6 -0.000832188 0.005109193 -0.003340330 12 1 -0.002102569 0.003347155 -0.001986947 13 1 -0.014773543 -0.009924533 0.000565865 14 6 0.003644738 -0.003489333 -0.003534877 15 1 0.008787045 0.006476538 0.014068247 16 1 0.003384124 -0.002609018 -0.001145869 ------------------------------------------------------------------- Cartesian Forces: Max 0.014773543 RMS 0.004120297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008963667 RMS 0.002239628 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.34D+00 RLast= 4.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00499 0.00865 0.01258 0.01604 0.01606 Eigenvalues --- 0.02590 0.03048 0.03168 0.03620 0.03659 Eigenvalues --- 0.04195 0.04787 0.05244 0.05716 0.10132 Eigenvalues --- 0.10270 0.11160 0.11687 0.12007 0.12802 Eigenvalues --- 0.15975 0.15993 0.16152 0.18083 0.18125 Eigenvalues --- 0.23659 0.26937 0.27329 0.27889 0.29219 Eigenvalues --- 0.35088 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37408 0.37550 0.50327 Eigenvalues --- 0.50978 0.697671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95779632D-03. Quartic linear search produced a step of 1.59081. Iteration 1 RMS(Cart)= 0.07594562 RMS(Int)= 0.02785128 Iteration 2 RMS(Cart)= 0.02079314 RMS(Int)= 0.00490454 Iteration 3 RMS(Cart)= 0.00025477 RMS(Int)= 0.00489874 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00489874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05312 0.00091 0.00079 0.00242 0.00321 2.05633 R2 2.05087 0.00080 0.00686 -0.00177 0.00509 2.05596 R3 2.94190 -0.00029 -0.01344 -0.01308 -0.02939 2.91250 R4 2.87313 0.00123 0.00376 -0.00249 -0.00307 2.87006 R5 2.05087 0.00080 0.00686 -0.00177 0.00509 2.05596 R6 2.05312 0.00091 0.00079 0.00242 0.00321 2.05633 R7 2.87313 0.00123 0.00376 -0.00249 -0.00307 2.87006 R8 2.03696 -0.00111 -0.00547 -0.00152 -0.00700 2.02996 R9 2.48310 0.00241 0.00200 0.00799 0.00950 2.49260 R10 2.03696 -0.00111 -0.00547 -0.00152 -0.00700 2.02996 R11 2.48310 0.00241 0.00200 0.00799 0.00950 2.49260 R12 2.02195 0.00162 0.00405 0.00444 0.00849 2.03044 R13 1.99733 0.00854 -0.01644 0.03952 0.02621 2.02354 R14 4.29581 0.00429 0.23966 0.10129 0.34497 4.64078 R15 4.29581 0.00429 0.23966 0.10129 0.34497 4.64078 R16 3.25399 0.00896 0.23455 0.11221 0.34278 3.59676 R17 1.99733 0.00854 -0.01644 0.03952 0.02621 2.02354 R18 2.02195 0.00162 0.00405 0.00444 0.00849 2.03044 A1 1.85421 0.00000 -0.00362 0.00176 -0.00208 1.85213 A2 1.90322 -0.00064 -0.00243 0.00608 0.00627 1.90949 A3 1.89583 0.00114 0.00850 0.01453 0.02180 1.91763 A4 1.85414 0.00078 0.02177 -0.01177 0.00832 1.86246 A5 1.87630 -0.00097 -0.02462 0.01247 -0.00963 1.86668 A6 2.06860 -0.00031 -0.00034 -0.02154 -0.02386 2.04474 A7 1.85414 0.00078 0.02177 -0.01177 0.00832 1.86246 A8 1.90322 -0.00064 -0.00243 0.00608 0.00627 1.90949 A9 2.06860 -0.00031 -0.00034 -0.02154 -0.02386 2.04474 A10 1.85421 0.00000 -0.00362 0.00176 -0.00208 1.85213 A11 1.87630 -0.00097 -0.02462 0.01247 -0.00963 1.86668 A12 1.89583 0.00114 0.00850 0.01453 0.02180 1.91763 A13 1.98918 0.00132 0.03361 -0.01942 0.01348 2.00266 A14 2.18148 0.00052 -0.01984 0.03585 0.01614 2.19762 A15 2.11235 -0.00183 -0.01231 -0.01664 -0.02955 2.08280 A16 1.98918 0.00132 0.03361 -0.01942 0.01348 2.00266 A17 2.18148 0.00052 -0.01984 0.03585 0.01614 2.19762 A18 2.11235 -0.00183 -0.01231 -0.01664 -0.02955 2.08280 A19 2.17786 -0.00180 -0.06966 0.00352 -0.06949 2.10837 A20 2.04535 0.00106 0.07836 -0.00134 0.08227 2.12762 A21 1.57156 -0.00134 -0.00703 -0.00836 -0.01103 1.56053 A22 2.05791 0.00087 -0.00842 0.00003 -0.01127 2.04665 A23 2.21309 0.00110 0.07243 0.01920 0.09927 2.31237 A24 2.28449 -0.00454 -0.04462 -0.02848 -0.08705 2.19744 A25 1.57156 -0.00134 -0.00703 -0.00836 -0.01103 1.56053 A26 2.04535 0.00106 0.07836 -0.00134 0.08227 2.12762 A27 2.17786 -0.00180 -0.06966 0.00352 -0.06949 2.10837 A28 2.21309 0.00110 0.07243 0.01920 0.09927 2.31237 A29 2.05791 0.00087 -0.00842 0.00004 -0.01127 2.04665 A30 2.28449 -0.00454 -0.04462 -0.02848 -0.08705 2.19744 D1 -1.23163 0.00017 -0.05202 -0.03388 -0.08494 -1.31658 D2 3.05980 0.00008 -0.05771 -0.03282 -0.08984 2.96996 D3 0.87991 -0.00068 -0.06707 -0.04130 -0.10654 0.77338 D4 0.76012 0.00026 -0.04633 -0.03495 -0.08005 0.68007 D5 -1.23163 0.00017 -0.05202 -0.03388 -0.08494 -1.31658 D6 2.87167 -0.00059 -0.06138 -0.04237 -0.10164 2.77002 D7 2.87167 -0.00059 -0.06138 -0.04236 -0.10164 2.77002 D8 0.87991 -0.00068 -0.06707 -0.04130 -0.10654 0.77338 D9 -1.29997 -0.00144 -0.07643 -0.04978 -0.12323 -1.42321 D10 1.32323 0.00059 0.03235 0.03134 0.06591 1.38914 D11 -1.79881 0.00036 -0.01566 0.04438 0.03078 -1.76802 D12 -0.67627 0.00052 0.04499 0.01559 0.06249 -0.61378 D13 2.48488 0.00029 -0.00301 0.02863 0.02736 2.51224 D14 -2.77647 0.00049 0.03636 0.03577 0.07497 -2.70150 D15 0.38468 0.00026 -0.01165 0.04881 0.03984 0.42452 D16 -2.77647 0.00049 0.03636 0.03577 0.07497 -2.70150 D17 0.38468 0.00026 -0.01165 0.04881 0.03984 0.42452 D18 -0.67627 0.00052 0.04499 0.01559 0.06248 -0.61378 D19 2.48488 0.00029 -0.00301 0.02863 0.02735 2.51224 D20 1.32323 0.00059 0.03235 0.03134 0.06591 1.38914 D21 -1.79881 0.00036 -0.01566 0.04438 0.03078 -1.76802 D22 0.71211 0.00244 0.04552 -0.02228 0.01392 0.72603 D23 0.03004 -0.00098 0.08524 -0.03879 0.05688 0.08692 D24 3.10105 0.00130 0.09034 -0.00078 0.09089 -3.09124 D25 -2.40862 0.00216 -0.00685 -0.00841 -0.02316 -2.43179 D26 -3.09070 -0.00126 0.03287 -0.02492 0.01980 -3.07090 D27 -0.01968 0.00102 0.03797 0.01309 0.05381 0.03413 D28 3.10105 0.00130 0.09034 -0.00078 0.09089 -3.09124 D29 0.03004 -0.00098 0.08524 -0.03879 0.05688 0.08692 D30 0.71211 0.00244 0.04552 -0.02228 0.01392 0.72603 D31 -0.01968 0.00102 0.03797 0.01309 0.05381 0.03413 D32 -3.09070 -0.00126 0.03287 -0.02492 0.01980 -3.07090 D33 -2.40862 0.00216 -0.00685 -0.00841 -0.02316 -2.43179 D34 0.81933 -0.00051 -0.19714 -0.01578 -0.20705 0.61228 D35 -2.25667 -0.00252 -0.19875 -0.05126 -0.23731 -2.49398 D36 -1.71794 0.00069 0.11329 0.06191 0.17395 -1.54400 D37 2.20068 0.00393 0.16638 0.05106 0.21307 2.41375 D38 -1.71794 0.00069 0.11329 0.06191 0.17395 -1.54400 D39 2.20068 0.00393 0.16638 0.05106 0.21307 2.41375 D40 0.81933 -0.00051 -0.19714 -0.01578 -0.20705 0.61228 D41 -2.25667 -0.00252 -0.19875 -0.05126 -0.23731 -2.49398 Item Value Threshold Converged? Maximum Force 0.008964 0.000450 NO RMS Force 0.002240 0.000300 NO Maximum Displacement 0.404287 0.001800 NO RMS Displacement 0.090622 0.001200 NO Predicted change in Energy=-6.335991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862357 2.666213 2.555221 2 1 0 -0.970687 2.983735 3.092071 3 1 0 -1.841374 3.186888 1.600163 4 6 0 -1.762211 1.160589 2.241439 5 1 0 -1.056394 1.058532 1.419803 6 1 0 -2.718963 0.805582 1.863687 7 6 0 -1.277861 0.250769 3.356918 8 1 0 -0.822278 -0.663796 3.025339 9 6 0 -3.103876 3.139924 3.290674 10 1 0 -3.357099 4.171043 3.127575 11 6 0 -3.870899 2.401482 4.069272 12 1 0 -4.759077 2.810665 4.514441 13 1 0 -3.622973 1.388267 4.311279 14 6 0 -1.358089 0.501215 4.649464 15 1 0 -1.859796 1.368260 5.027836 16 1 0 -0.946333 -0.182374 5.368928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088165 0.000000 3 H 1.087970 1.739297 0.000000 4 C 1.541231 2.161931 2.126826 0.000000 5 H 2.126826 2.551515 2.275658 1.087970 0.000000 6 H 2.161931 3.051188 2.551515 1.088165 1.739297 7 C 2.611269 2.762897 3.467640 1.518770 2.110437 8 H 3.520190 3.651158 4.230538 2.196897 2.366214 9 C 1.518770 2.148100 2.110437 2.611269 3.467640 10 H 2.196897 2.665694 2.366214 3.520190 4.230538 11 C 2.529165 3.115312 3.291251 3.054072 4.092021 12 H 3.500057 4.050307 4.140960 4.107371 5.133869 13 H 2.795829 3.326651 3.709351 2.792582 3.880295 14 C 3.054072 2.956088 4.092022 2.529165 3.291251 15 H 2.792582 2.673474 3.880295 2.795829 3.709351 16 H 4.107371 3.899861 5.133869 3.500057 4.140960 6 7 8 9 10 6 H 0.000000 7 C 2.148100 0.000000 8 H 2.665693 1.074211 0.000000 9 C 2.762897 3.418469 4.443464 0.000000 10 H 3.651158 4.443464 5.459985 1.074211 0.000000 11 C 2.956088 3.443379 4.447450 1.319028 2.069330 12 H 3.899861 4.473453 5.457809 2.084636 2.395739 13 H 2.673474 2.775654 3.702499 2.092701 3.035735 14 C 3.115313 1.319028 2.069330 3.443380 4.447451 15 H 3.326652 2.092702 3.035735 2.775655 3.702499 16 H 4.050307 2.084636 2.395739 4.473454 5.457810 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.070813 1.831727 0.000000 14 C 3.203412 4.113211 2.455795 0.000000 15 H 2.455795 3.278710 1.903326 1.070813 0.000000 16 H 4.113211 4.921935 3.278710 1.074460 1.831727 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 0.610299 -1.057890 0.470514 2 1 0 0.272280 -0.969922 1.501100 3 1 0 1.070250 -2.040250 0.386291 4 6 0 -0.610299 -1.057891 -0.470514 5 1 0 -1.070250 -2.040250 -0.386291 6 1 0 -0.272280 -0.969923 -1.501100 7 6 0 -1.698094 -0.034483 -0.194831 8 1 0 -2.673648 -0.307998 -0.551781 9 6 0 1.698094 -0.034483 0.194831 10 1 0 2.673649 -0.307998 0.551781 11 6 0 1.539989 1.110682 -0.440335 12 1 0 2.378782 1.754624 -0.630680 13 1 0 0.576383 1.453698 -0.757261 14 6 0 -1.539990 1.110682 0.440335 15 1 0 -0.576383 1.453698 0.757262 16 1 0 -2.378783 1.754623 0.630679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2794916 2.7723100 2.0931521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3337807064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.680411594 A.U. after 11 cycles Convg = 0.8061D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420697 0.005686669 -0.000413866 2 1 -0.000829814 -0.000858828 0.000336445 3 1 -0.000128207 0.000505151 0.001305838 4 6 0.000867748 -0.004944546 -0.002735847 5 1 -0.000700909 -0.000982707 0.000720989 6 1 0.000242231 0.000520394 0.001099961 7 6 -0.001948630 0.006890446 0.003466048 8 1 0.001211278 -0.000861319 -0.000374728 9 6 0.000182572 -0.007907694 0.000851220 10 1 -0.000764821 0.001118465 -0.000716625 11 6 -0.001819001 0.005948000 -0.001075905 12 1 0.000927696 -0.000636749 0.001406763 13 1 -0.008033540 0.000027954 -0.004887889 14 6 0.002978429 -0.005279871 -0.001758737 15 1 0.009109622 0.000591567 0.002257620 16 1 -0.001715352 0.000183066 0.000518712 ------------------------------------------------------------------- Cartesian Forces: Max 0.009109622 RMS 0.003118229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004908039 RMS 0.001221319 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.15D+00 RLast= 9.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00515 0.00842 0.01096 0.01544 0.01573 Eigenvalues --- 0.02572 0.02766 0.03250 0.03660 0.03682 Eigenvalues --- 0.04471 0.05148 0.05264 0.05781 0.09921 Eigenvalues --- 0.10078 0.10991 0.11567 0.11596 0.12685 Eigenvalues --- 0.15934 0.15994 0.16175 0.17965 0.18266 Eigenvalues --- 0.23397 0.26852 0.27646 0.28052 0.30217 Eigenvalues --- 0.34892 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37305 0.37376 0.37835 0.50637 Eigenvalues --- 0.50906 0.701681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73895431D-03. Quartic linear search produced a step of 0.20593. Iteration 1 RMS(Cart)= 0.03222793 RMS(Int)= 0.00101965 Iteration 2 RMS(Cart)= 0.00047716 RMS(Int)= 0.00091456 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00091456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05633 -0.00076 0.00066 -0.00303 -0.00237 2.05396 R2 2.05596 -0.00091 0.00105 -0.00261 -0.00156 2.05440 R3 2.91250 0.00282 -0.00605 0.01141 0.00470 2.91720 R4 2.87006 -0.00139 -0.00063 -0.00428 -0.00582 2.86424 R5 2.05596 -0.00091 0.00105 -0.00261 -0.00156 2.05440 R6 2.05633 -0.00076 0.00066 -0.00303 -0.00237 2.05396 R7 2.87006 -0.00139 -0.00063 -0.00428 -0.00582 2.86424 R8 2.02996 0.00136 -0.00144 0.00461 0.00317 2.03314 R9 2.49260 -0.00336 0.00196 -0.00601 -0.00414 2.48846 R10 2.02996 0.00136 -0.00144 0.00461 0.00317 2.03314 R11 2.49260 -0.00336 0.00196 -0.00601 -0.00414 2.48846 R12 2.03044 -0.00043 0.00175 -0.00192 -0.00017 2.03027 R13 2.02354 -0.00010 0.00540 -0.01085 -0.00472 2.01882 R14 4.64078 0.00275 0.07104 0.09397 0.16565 4.80643 R15 4.64078 0.00275 0.07104 0.09397 0.16565 4.80643 R16 3.59676 0.00491 0.07059 0.10600 0.17617 3.77294 R17 2.02354 -0.00010 0.00540 -0.01085 -0.00472 2.01882 R18 2.03044 -0.00043 0.00175 -0.00192 -0.00017 2.03027 A1 1.85213 -0.00009 -0.00043 0.00248 0.00200 1.85412 A2 1.90949 0.00005 0.00129 -0.00604 -0.00423 1.90525 A3 1.91763 0.00037 0.00449 -0.00590 -0.00180 1.91583 A4 1.86246 0.00140 0.00171 0.01626 0.01762 1.88008 A5 1.86668 -0.00001 -0.00198 -0.00244 -0.00380 1.86288 A6 2.04474 -0.00157 -0.00491 -0.00289 -0.00824 2.03651 A7 1.86246 0.00140 0.00171 0.01626 0.01762 1.88008 A8 1.90949 0.00005 0.00129 -0.00604 -0.00423 1.90525 A9 2.04474 -0.00157 -0.00491 -0.00289 -0.00824 2.03651 A10 1.85213 -0.00009 -0.00043 0.00248 0.00200 1.85412 A11 1.86668 -0.00001 -0.00198 -0.00244 -0.00380 1.86288 A12 1.91763 0.00037 0.00449 -0.00590 -0.00180 1.91583 A13 2.00266 -0.00119 0.00278 -0.00751 -0.00480 1.99787 A14 2.19762 0.00254 0.00332 0.01616 0.01947 2.21710 A15 2.08280 -0.00134 -0.00609 -0.00851 -0.01463 2.06816 A16 2.00266 -0.00119 0.00278 -0.00751 -0.00480 1.99787 A17 2.19762 0.00254 0.00332 0.01616 0.01947 2.21710 A18 2.08280 -0.00134 -0.00609 -0.00851 -0.01463 2.06816 A19 2.10837 0.00116 -0.01431 0.00552 -0.00954 2.09883 A20 2.12762 -0.00073 0.01694 -0.00590 0.01212 2.13974 A21 1.56053 -0.00129 -0.00227 -0.00536 -0.00702 1.55351 A22 2.04665 -0.00042 -0.00232 0.00067 -0.00222 2.04442 A23 2.31237 -0.00041 0.02044 -0.00113 0.02094 2.33330 A24 2.19744 -0.00098 -0.01793 -0.00613 -0.02620 2.17124 A25 1.56053 -0.00129 -0.00227 -0.00536 -0.00702 1.55351 A26 2.12762 -0.00073 0.01694 -0.00590 0.01212 2.13974 A27 2.10837 0.00116 -0.01431 0.00552 -0.00954 2.09883 A28 2.31237 -0.00041 0.02044 -0.00113 0.02094 2.33330 A29 2.04665 -0.00042 -0.00232 0.00067 -0.00222 2.04442 A30 2.19744 -0.00098 -0.01793 -0.00613 -0.02620 2.17124 D1 -1.31658 -0.00023 -0.01749 -0.03750 -0.05478 -1.37135 D2 2.96996 -0.00089 -0.01850 -0.04595 -0.06429 2.90568 D3 0.77338 -0.00019 -0.02194 -0.03011 -0.05159 0.72178 D4 0.68007 0.00042 -0.01649 -0.02906 -0.04527 0.63480 D5 -1.31658 -0.00023 -0.01749 -0.03750 -0.05478 -1.37135 D6 2.77002 0.00047 -0.02093 -0.02167 -0.04208 2.72794 D7 2.77002 0.00047 -0.02093 -0.02167 -0.04208 2.72794 D8 0.77338 -0.00019 -0.02194 -0.03011 -0.05159 0.72178 D9 -1.42321 0.00051 -0.02538 -0.01427 -0.03890 -1.46211 D10 1.38914 0.00037 0.01357 0.02240 0.03637 1.42551 D11 -1.76802 0.00068 0.00634 0.03326 0.04015 -1.72787 D12 -0.61378 0.00029 0.01287 0.02376 0.03696 -0.57682 D13 2.51224 0.00061 0.00563 0.03462 0.04074 2.55298 D14 -2.70150 -0.00050 0.01544 0.00643 0.02237 -2.67913 D15 0.42452 -0.00018 0.00821 0.01730 0.02616 0.45068 D16 -2.70150 -0.00050 0.01544 0.00643 0.02237 -2.67913 D17 0.42452 -0.00018 0.00821 0.01730 0.02616 0.45068 D18 -0.61378 0.00029 0.01287 0.02376 0.03696 -0.57682 D19 2.51224 0.00061 0.00563 0.03462 0.04074 2.55298 D20 1.38914 0.00037 0.01357 0.02240 0.03637 1.42551 D21 -1.76802 0.00068 0.00634 0.03326 0.04015 -1.72787 D22 0.72603 -0.00001 0.00287 -0.02359 -0.02251 0.70352 D23 0.08692 -0.00108 0.01171 -0.03591 -0.02226 0.06466 D24 -3.09124 -0.00095 0.01872 -0.02615 -0.00733 -3.09857 D25 -2.43179 0.00031 -0.00477 -0.01224 -0.01849 -2.45028 D26 -3.07090 -0.00075 0.00408 -0.02457 -0.01824 -3.08914 D27 0.03413 -0.00062 0.01108 -0.01481 -0.00331 0.03081 D28 -3.09124 -0.00095 0.01872 -0.02615 -0.00733 -3.09857 D29 0.08692 -0.00108 0.01171 -0.03591 -0.02226 0.06466 D30 0.72603 -0.00001 0.00287 -0.02359 -0.02251 0.70352 D31 0.03413 -0.00062 0.01108 -0.01481 -0.00331 0.03081 D32 -3.07090 -0.00075 0.00408 -0.02457 -0.01824 -3.08914 D33 -2.43179 0.00031 -0.00477 -0.01224 -0.01849 -2.45028 D34 0.61228 0.00095 -0.04264 0.02073 -0.02097 0.59131 D35 -2.49398 0.00079 -0.04887 0.01120 -0.03530 -2.52928 D36 -1.54400 -0.00035 0.03582 0.01013 0.04549 -1.49851 D37 2.41375 -0.00025 0.04388 0.00893 0.05188 2.46563 D38 -1.54400 -0.00035 0.03582 0.01013 0.04549 -1.49851 D39 2.41375 -0.00025 0.04388 0.00893 0.05188 2.46563 D40 0.61228 0.00095 -0.04264 0.02073 -0.02097 0.59131 D41 -2.49398 0.00079 -0.04887 0.01120 -0.03530 -2.52928 Item Value Threshold Converged? Maximum Force 0.004908 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.101172 0.001800 NO RMS Displacement 0.032275 0.001200 NO Predicted change in Energy=-1.164076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860877 2.666166 2.561977 2 1 0 -0.981857 2.967011 3.126058 3 1 0 -1.816517 3.205960 1.619355 4 6 0 -1.767813 1.158262 2.244761 5 1 0 -1.084282 1.037715 1.408020 6 1 0 -2.736226 0.805929 1.899204 7 6 0 -1.261471 0.259162 3.354963 8 1 0 -0.791151 -0.646846 3.015130 9 6 0 -3.113149 3.135629 3.275231 10 1 0 -3.370204 4.164473 3.093731 11 6 0 -3.894507 2.421595 4.058620 12 1 0 -4.782215 2.856468 4.479494 13 1 0 -3.676511 1.409126 4.320685 14 6 0 -1.330645 0.483312 4.650739 15 1 0 -1.823916 1.337230 5.061594 16 1 0 -0.898926 -0.214199 5.344548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086909 0.000000 3 H 1.087144 1.738938 0.000000 4 C 1.543716 2.160088 2.141628 0.000000 5 H 2.141628 2.585406 2.298286 1.087144 0.000000 6 H 2.160088 3.041916 2.585407 1.086909 1.738938 7 C 2.604185 2.731854 3.464683 1.515689 2.104312 8 H 3.510799 3.620585 4.224178 2.192203 2.346588 9 C 1.515689 2.143150 2.104312 2.604185 3.464683 10 H 2.192203 2.671921 2.346588 3.510799 4.224178 11 C 2.536810 3.106555 3.298983 3.067397 4.103434 12 H 3.499614 4.035682 4.134961 4.118805 5.139701 13 H 2.823071 3.333962 3.739702 2.831170 3.916787 14 C 3.067397 2.935144 4.103434 2.536810 3.298983 15 H 2.831170 2.666750 3.916787 2.823071 3.739702 16 H 4.118805 3.879262 5.139701 3.499614 4.134961 6 7 8 9 10 6 H 0.000000 7 C 2.143150 0.000000 8 H 2.671921 1.075890 0.000000 9 C 2.731854 3.421861 4.445947 0.000000 10 H 3.620585 4.445947 5.459531 1.075890 0.000000 11 C 2.935144 3.479099 4.487206 1.316838 2.059982 12 H 3.879262 4.517323 5.508735 2.077007 2.371706 13 H 2.666750 2.843845 3.775817 2.095510 3.031695 14 C 3.106555 1.316838 2.059982 3.479099 4.487207 15 H 3.333962 2.095510 3.031695 2.843845 3.775818 16 H 4.035682 2.077007 2.371706 4.517323 5.508735 11 12 13 14 15 11 C 0.000000 12 H 1.074371 0.000000 13 H 1.068313 1.828278 0.000000 14 C 3.268170 4.192199 2.543453 0.000000 15 H 2.543453 3.376160 1.996553 1.068314 0.000000 16 H 4.192199 5.025659 3.376161 1.074371 1.828278 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 0.603845 -1.050311 0.480766 2 1 0 0.247924 -0.929486 1.500616 3 1 0 1.064025 -2.034146 0.434027 4 6 0 -0.603845 -1.050311 -0.480766 5 1 0 -1.064025 -2.034146 -0.434027 6 1 0 -0.247924 -0.929487 -1.500616 7 6 0 -1.699512 -0.042096 -0.197341 8 1 0 -2.673195 -0.330349 -0.552852 9 6 0 1.699512 -0.042096 0.197341 10 1 0 2.673196 -0.330349 0.552852 11 6 0 1.575711 1.107504 -0.432863 12 1 0 2.437906 1.723828 -0.609037 13 1 0 0.633330 1.479571 -0.771653 14 6 0 -1.575711 1.107504 0.432863 15 1 0 -0.633330 1.479571 0.771653 16 1 0 -2.437906 1.723828 0.609037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3132034 2.7211975 2.0719029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9152368901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.681975148 A.U. after 10 cycles Convg = 0.3903D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751630 0.003186956 -0.000291278 2 1 -0.000167827 -0.000129065 0.000394462 3 1 0.000381177 -0.000861779 0.000332479 4 6 0.000151335 -0.002666865 -0.001916088 5 1 -0.000635148 0.000715502 0.000288354 6 1 -0.000162363 -0.000061113 0.000412709 7 6 -0.000503059 0.002080674 0.001258740 8 1 0.000356560 -0.000211408 -0.000594987 9 6 -0.000148744 -0.002456151 0.000334737 10 1 0.000105782 0.000477709 -0.000535211 11 6 -0.003001415 0.005059654 -0.000714409 12 1 0.000625851 -0.001138123 0.001750524 13 1 -0.004842668 -0.002278432 -0.003408494 14 6 0.003455410 -0.004797978 -0.000395672 15 1 0.005438638 0.002621551 0.001951794 16 1 -0.001805158 0.000458867 0.001132339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438638 RMS 0.002029245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002883748 RMS 0.000765999 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.34D+00 RLast= 3.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00452 0.00831 0.00977 0.01497 0.01565 Eigenvalues --- 0.02351 0.02743 0.03292 0.03422 0.03691 Eigenvalues --- 0.03950 0.05200 0.05252 0.05897 0.09863 Eigenvalues --- 0.10170 0.11234 0.11320 0.11404 0.12624 Eigenvalues --- 0.15974 0.15994 0.16072 0.18007 0.18297 Eigenvalues --- 0.22676 0.26868 0.27721 0.27795 0.30558 Eigenvalues --- 0.35618 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37437 0.38175 0.50569 Eigenvalues --- 0.50921 0.706911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.74280730D-04. Quartic linear search produced a step of 1.02137. Iteration 1 RMS(Cart)= 0.03868306 RMS(Int)= 0.00662070 Iteration 2 RMS(Cart)= 0.00427780 RMS(Int)= 0.00028695 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00028690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00003 -0.00242 0.00139 -0.00104 2.05292 R2 2.05440 -0.00070 -0.00159 -0.00176 -0.00335 2.05105 R3 2.91720 0.00125 0.00480 0.00397 0.00854 2.92574 R4 2.86424 0.00026 -0.00595 0.00474 -0.00144 2.86279 R5 2.05440 -0.00070 -0.00159 -0.00176 -0.00335 2.05105 R6 2.05396 0.00003 -0.00242 0.00139 -0.00104 2.05292 R7 2.86424 0.00026 -0.00595 0.00474 -0.00144 2.86279 R8 2.03314 0.00052 0.00324 0.00046 0.00370 2.03684 R9 2.48846 -0.00005 -0.00423 0.00376 -0.00046 2.48801 R10 2.03314 0.00052 0.00324 0.00046 0.00370 2.03684 R11 2.48846 -0.00005 -0.00423 0.00376 -0.00046 2.48801 R12 2.03027 -0.00029 -0.00017 -0.00113 -0.00131 2.02896 R13 2.01882 0.00209 -0.00482 0.01087 0.00642 2.02524 R14 4.80643 0.00197 0.16919 0.05943 0.22838 5.03481 R15 4.80643 0.00197 0.16919 0.05943 0.22838 5.03481 R16 3.77294 0.00288 0.17994 0.07041 0.25106 4.02400 R17 2.01882 0.00209 -0.00482 0.01087 0.00642 2.02524 R18 2.03027 -0.00029 -0.00017 -0.00113 -0.00131 2.02896 A1 1.85412 0.00007 0.00204 0.00154 0.00355 1.85768 A2 1.90525 0.00015 -0.00432 0.00292 -0.00132 1.90394 A3 1.91583 0.00013 -0.00184 -0.00258 -0.00477 1.91106 A4 1.88008 -0.00030 0.01800 -0.01451 0.00340 1.88348 A5 1.86288 0.00054 -0.00388 0.01230 0.00882 1.87169 A6 2.03651 -0.00055 -0.00841 0.00038 -0.00826 2.02825 A7 1.88008 -0.00030 0.01800 -0.01451 0.00340 1.88348 A8 1.90525 0.00015 -0.00432 0.00292 -0.00132 1.90394 A9 2.03651 -0.00055 -0.00841 0.00038 -0.00826 2.02825 A10 1.85412 0.00007 0.00204 0.00154 0.00355 1.85768 A11 1.86288 0.00054 -0.00388 0.01230 0.00882 1.87169 A12 1.91583 0.00013 -0.00184 -0.00258 -0.00477 1.91106 A13 1.99787 -0.00091 -0.00490 -0.00200 -0.00676 1.99111 A14 2.21710 0.00091 0.01989 -0.00571 0.01381 2.23091 A15 2.06816 -0.00001 -0.01495 0.00781 -0.00700 2.06117 A16 1.99787 -0.00091 -0.00490 -0.00201 -0.00676 1.99111 A17 2.21710 0.00091 0.01989 -0.00571 0.01381 2.23091 A18 2.06816 -0.00001 -0.01495 0.00781 -0.00700 2.06117 A19 2.09883 0.00124 -0.00975 0.01236 0.00256 2.10139 A20 2.13974 -0.00058 0.01238 -0.00903 0.00350 2.14324 A21 1.55351 -0.00078 -0.00717 -0.01153 -0.01901 1.53450 A22 2.04442 -0.00065 -0.00227 -0.00344 -0.00594 2.03849 A23 2.33330 -0.00091 0.02138 -0.01103 0.01090 2.34420 A24 2.17124 -0.00066 -0.02676 -0.00133 -0.02807 2.14317 A25 1.55351 -0.00078 -0.00717 -0.01153 -0.01901 1.53450 A26 2.13974 -0.00058 0.01238 -0.00903 0.00350 2.14324 A27 2.09883 0.00124 -0.00975 0.01236 0.00256 2.10139 A28 2.33330 -0.00091 0.02138 -0.01104 0.01090 2.34420 A29 2.04442 -0.00065 -0.00227 -0.00344 -0.00594 2.03849 A30 2.17124 -0.00066 -0.02676 -0.00133 -0.02807 2.14317 D1 -1.37135 -0.00030 -0.05595 -0.03470 -0.09055 -1.46190 D2 2.90568 -0.00031 -0.06566 -0.03029 -0.09587 2.80980 D3 0.72178 -0.00019 -0.05270 -0.02957 -0.08197 0.63981 D4 0.63480 -0.00030 -0.04623 -0.03911 -0.08523 0.54957 D5 -1.37135 -0.00030 -0.05595 -0.03470 -0.09055 -1.46190 D6 2.72794 -0.00018 -0.04298 -0.03398 -0.07665 2.65129 D7 2.72794 -0.00018 -0.04298 -0.03398 -0.07665 2.65129 D8 0.72178 -0.00019 -0.05270 -0.02957 -0.08197 0.63981 D9 -1.46211 -0.00007 -0.03973 -0.02885 -0.06807 -1.53018 D10 1.42551 0.00004 0.03715 -0.00127 0.03594 1.46145 D11 -1.72787 0.00012 0.04101 0.00820 0.04953 -1.67834 D12 -0.57682 -0.00040 0.03775 -0.00836 0.02944 -0.54738 D13 2.55298 -0.00032 0.04162 0.00111 0.04303 2.59601 D14 -2.67913 -0.00007 0.02285 0.00079 0.02371 -2.65542 D15 0.45068 0.00001 0.02672 0.01027 0.03730 0.48798 D16 -2.67913 -0.00007 0.02285 0.00079 0.02371 -2.65542 D17 0.45068 0.00001 0.02672 0.01027 0.03730 0.48798 D18 -0.57682 -0.00040 0.03775 -0.00836 0.02944 -0.54738 D19 2.55298 -0.00032 0.04162 0.00111 0.04303 2.59601 D20 1.42551 0.00004 0.03715 -0.00127 0.03594 1.46145 D21 -1.72787 0.00012 0.04101 0.00820 0.04953 -1.67834 D22 0.70352 0.00035 -0.02299 -0.00575 -0.02942 0.67410 D23 0.06466 -0.00065 -0.02273 -0.01612 -0.03848 0.02618 D24 -3.09857 -0.00073 -0.00748 -0.02259 -0.03027 -3.12884 D25 -2.45028 0.00042 -0.01889 0.00400 -0.01534 -2.46562 D26 -3.08914 -0.00058 -0.01863 -0.00637 -0.02441 -3.11355 D27 0.03081 -0.00066 -0.00338 -0.01284 -0.01619 0.01462 D28 -3.09857 -0.00073 -0.00748 -0.02259 -0.03027 -3.12884 D29 0.06466 -0.00065 -0.02273 -0.01612 -0.03848 0.02618 D30 0.70352 0.00035 -0.02299 -0.00575 -0.02942 0.67410 D31 0.03081 -0.00066 -0.00338 -0.01284 -0.01619 0.01462 D32 -3.08914 -0.00058 -0.01863 -0.00637 -0.02441 -3.11355 D33 -2.45028 0.00042 -0.01889 0.00400 -0.01534 -2.46562 D34 0.59131 0.00089 -0.02142 0.01718 -0.00445 0.58686 D35 -2.52928 0.00094 -0.03606 0.02327 -0.01248 -2.54176 D36 -1.49851 -0.00065 0.04646 -0.02086 0.02523 -1.47328 D37 2.46563 -0.00087 0.05299 -0.01664 0.03625 2.50188 D38 -1.49851 -0.00065 0.04646 -0.02086 0.02523 -1.47328 D39 2.46563 -0.00087 0.05299 -0.01664 0.03625 2.50188 D40 0.59131 0.00089 -0.02142 0.01718 -0.00445 0.58686 D41 -2.52928 0.00094 -0.03606 0.02327 -0.01248 -2.54176 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.125348 0.001800 NO RMS Displacement 0.041890 0.001200 NO Predicted change in Energy=-8.544916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859584 2.665292 2.577352 2 1 0 -1.001512 2.945428 3.181847 3 1 0 -1.769160 3.211622 1.643879 4 6 0 -1.779176 1.153336 2.254003 5 1 0 -1.134192 1.030582 1.389739 6 1 0 -2.762678 0.800956 1.956126 7 6 0 -1.233888 0.262520 3.351322 8 1 0 -0.753927 -0.633445 2.992654 9 6 0 -3.130217 3.138328 3.253169 10 1 0 -3.380090 4.166818 3.049378 11 6 0 -3.932158 2.449107 4.037573 12 1 0 -4.814748 2.903596 4.446552 13 1 0 -3.742842 1.430073 4.310144 14 6 0 -1.284881 0.460473 4.651952 15 1 0 -1.765385 1.311791 5.091202 16 1 0 -0.845828 -0.249482 5.327219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086360 0.000000 3 H 1.085369 1.739393 0.000000 4 C 1.548235 2.162694 2.146834 0.000000 5 H 2.146834 2.626002 2.285762 1.085369 0.000000 6 H 2.162694 3.033621 2.626002 1.086360 1.739393 7 C 2.600738 2.698279 3.449504 1.514925 2.108948 8 H 3.503801 3.592412 4.199337 2.188453 2.341564 9 C 1.514925 2.138617 2.108948 2.600738 3.449504 10 H 2.188453 2.677121 2.341564 3.503801 4.199337 11 C 2.544512 3.093104 3.315081 3.081473 4.105101 12 H 3.504810 4.017711 4.150357 4.133446 5.137974 13 H 2.841654 3.329301 3.765410 2.856621 3.936167 14 C 3.081473 2.901121 4.105101 2.544512 3.315081 15 H 2.856621 2.626387 3.936167 2.841653 3.765410 16 H 4.133446 3.851533 5.137974 3.504810 4.150357 6 7 8 9 10 6 H 0.000000 7 C 2.138617 0.000000 8 H 2.677121 1.077849 0.000000 9 C 2.698279 3.446152 4.465522 0.000000 10 H 3.592412 4.465522 5.471971 1.077849 0.000000 11 C 2.901121 3.540165 4.549191 1.316596 2.057143 12 H 3.851533 4.582289 5.578060 2.077717 2.367714 13 H 2.626387 2.928715 3.863612 2.100153 3.034946 14 C 3.093104 1.316596 2.057143 3.540165 4.549191 15 H 3.329301 2.100153 3.034945 2.928715 3.863612 16 H 4.017711 2.077717 2.367714 4.582289 5.578060 11 12 13 14 15 11 C 0.000000 12 H 1.073680 0.000000 13 H 1.071712 1.827255 0.000000 14 C 3.367522 4.297791 2.664307 0.000000 15 H 2.664307 3.499719 2.129408 1.071712 0.000000 16 H 4.297791 5.144882 3.499720 1.073680 1.827256 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 -0.594209 -1.034185 -0.496159 2 1 0 -0.217931 -0.864652 -1.501073 3 1 0 -1.030097 -2.028180 -0.495053 4 6 0 0.594209 -1.034185 0.496159 5 1 0 1.030097 -2.028180 0.495053 6 1 0 0.217931 -0.864652 1.501073 7 6 0 1.711145 -0.053793 0.202419 8 1 0 2.676561 -0.364785 0.567132 9 6 0 -1.711145 -0.053793 -0.202419 10 1 0 -2.676561 -0.364785 -0.567132 11 6 0 -1.628434 1.099052 0.428082 12 1 0 -2.505833 1.698547 0.581598 13 1 0 -0.703320 1.492628 0.799335 14 6 0 1.628434 1.099052 -0.428082 15 1 0 0.703320 1.492628 -0.799334 16 1 0 2.505833 1.698547 -0.581598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3740196 2.6368349 2.0392862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1192511402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.683189000 A.U. after 12 cycles Convg = 0.8678D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297275 -0.000742344 0.000148887 2 1 0.000111876 0.000168547 -0.000013198 3 1 -0.000110604 -0.000122042 -0.000111457 4 6 -0.000000713 0.000570708 0.000579572 5 1 0.000135659 0.000136478 0.000050199 6 1 -0.000045862 -0.000130526 -0.000148186 7 6 0.000770238 -0.002331382 -0.000231823 8 1 -0.000716071 0.000286091 0.000001097 9 6 -0.000771839 0.002330438 0.000235754 10 1 0.000564459 -0.000373413 0.000369538 11 6 -0.000757673 0.000593768 -0.000682474 12 1 -0.000048375 -0.000876692 0.001025480 13 1 -0.002654392 -0.000478219 -0.002476212 14 6 0.001100516 -0.000396322 -0.000155685 15 1 0.003509224 0.000970610 0.000386582 16 1 -0.000789169 0.000394299 0.001021925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509224 RMS 0.001000839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001652788 RMS 0.000487528 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 1.42D+00 RLast= 5.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00384 0.00810 0.00873 0.01469 0.01566 Eigenvalues --- 0.02260 0.02767 0.03106 0.03340 0.03761 Eigenvalues --- 0.03887 0.05094 0.05259 0.06071 0.09783 Eigenvalues --- 0.10057 0.11059 0.11178 0.11386 0.12545 Eigenvalues --- 0.15858 0.15963 0.16000 0.17888 0.18269 Eigenvalues --- 0.23682 0.26917 0.27817 0.27901 0.31060 Eigenvalues --- 0.35735 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.37347 0.37422 0.38141 0.50528 Eigenvalues --- 0.50989 0.706671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.74455781D-04. Quartic linear search produced a step of 0.56505. Iteration 1 RMS(Cart)= 0.02716422 RMS(Int)= 0.00025052 Iteration 2 RMS(Cart)= 0.00026739 RMS(Int)= 0.00012425 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05292 0.00012 -0.00059 -0.00014 -0.00073 2.05220 R2 2.05105 0.00003 -0.00190 0.00013 -0.00177 2.04928 R3 2.92574 0.00017 0.00483 0.00372 0.00841 2.93415 R4 2.86279 0.00043 -0.00082 0.00192 0.00113 2.86392 R5 2.05105 0.00003 -0.00190 0.00013 -0.00177 2.04928 R6 2.05292 0.00012 -0.00059 -0.00014 -0.00073 2.05220 R7 2.86279 0.00043 -0.00082 0.00192 0.00113 2.86392 R8 2.03684 -0.00056 0.00209 -0.00207 0.00002 2.03686 R9 2.48801 0.00013 -0.00026 -0.00150 -0.00166 2.48634 R10 2.03684 -0.00056 0.00209 -0.00207 0.00002 2.03686 R11 2.48801 0.00013 -0.00026 -0.00150 -0.00166 2.48634 R12 2.02896 0.00006 -0.00074 0.00026 -0.00048 2.02848 R13 2.02524 0.00027 0.00363 -0.00211 0.00162 2.02686 R14 5.03481 0.00092 0.12905 0.03356 0.16237 5.19718 R15 5.03481 0.00092 0.12905 0.03356 0.16237 5.19718 R16 4.02400 0.00165 0.14186 0.05082 0.19312 4.21711 R17 2.02524 0.00027 0.00363 -0.00211 0.00162 2.02686 R18 2.02896 0.00006 -0.00074 0.00026 -0.00048 2.02848 A1 1.85768 0.00007 0.00201 -0.00168 0.00031 1.85799 A2 1.90394 -0.00029 -0.00074 0.00037 -0.00042 1.90352 A3 1.91106 0.00011 -0.00269 -0.00096 -0.00368 1.90738 A4 1.88348 0.00002 0.00192 -0.00097 0.00104 1.88453 A5 1.87169 -0.00038 0.00498 -0.00391 0.00116 1.87285 A6 2.02825 0.00045 -0.00467 0.00642 0.00161 2.02986 A7 1.88348 0.00002 0.00192 -0.00097 0.00104 1.88453 A8 1.90394 -0.00029 -0.00074 0.00037 -0.00042 1.90352 A9 2.02825 0.00045 -0.00467 0.00642 0.00161 2.02986 A10 1.85768 0.00007 0.00201 -0.00168 0.00031 1.85799 A11 1.87169 -0.00038 0.00498 -0.00391 0.00116 1.87285 A12 1.91106 0.00011 -0.00269 -0.00096 -0.00368 1.90738 A13 1.99111 0.00025 -0.00382 0.00367 -0.00016 1.99095 A14 2.23091 -0.00094 0.00780 -0.00956 -0.00186 2.22905 A15 2.06117 0.00069 -0.00395 0.00588 0.00191 2.06308 A16 1.99111 0.00025 -0.00382 0.00367 -0.00016 1.99095 A17 2.23091 -0.00094 0.00780 -0.00956 -0.00186 2.22905 A18 2.06117 0.00069 -0.00395 0.00588 0.00191 2.06308 A19 2.10139 0.00031 0.00145 0.00622 0.00760 2.10899 A20 2.14324 0.00022 0.00198 -0.00525 -0.00338 2.13986 A21 1.53450 -0.00012 -0.01074 -0.01172 -0.02249 1.51201 A22 2.03849 -0.00053 -0.00336 -0.00106 -0.00427 2.03422 A23 2.34420 -0.00056 0.00616 -0.00606 0.00004 2.34425 A24 2.14317 -0.00015 -0.01586 -0.00001 -0.01579 2.12738 A25 1.53450 -0.00012 -0.01074 -0.01172 -0.02249 1.51201 A26 2.14324 0.00022 0.00198 -0.00525 -0.00338 2.13986 A27 2.10139 0.00031 0.00145 0.00622 0.00760 2.10899 A28 2.34420 -0.00056 0.00616 -0.00606 0.00004 2.34425 A29 2.03849 -0.00053 -0.00336 -0.00106 -0.00427 2.03422 A30 2.14317 -0.00015 -0.01586 -0.00001 -0.01579 2.12738 D1 -1.46190 -0.00006 -0.05117 0.00047 -0.05071 -1.51262 D2 2.80980 0.00000 -0.05417 0.00279 -0.05142 2.75838 D3 0.63981 -0.00024 -0.04632 -0.00107 -0.04733 0.59248 D4 0.54957 -0.00012 -0.04816 -0.00184 -0.05000 0.49957 D5 -1.46190 -0.00006 -0.05117 0.00047 -0.05071 -1.51262 D6 2.65129 -0.00030 -0.04331 -0.00338 -0.04662 2.60467 D7 2.65129 -0.00030 -0.04331 -0.00338 -0.04662 2.60467 D8 0.63981 -0.00024 -0.04632 -0.00107 -0.04733 0.59248 D9 -1.53018 -0.00048 -0.03846 -0.00493 -0.04324 -1.57342 D10 1.46145 -0.00034 0.02031 -0.02436 -0.00411 1.45733 D11 -1.67834 -0.00042 0.02799 -0.01824 0.00977 -1.66857 D12 -0.54738 -0.00027 0.01663 -0.01980 -0.00323 -0.55061 D13 2.59601 -0.00035 0.02431 -0.01367 0.01066 2.60667 D14 -2.65542 -0.00031 0.01340 -0.01979 -0.00652 -2.66194 D15 0.48798 -0.00038 0.02108 -0.01366 0.00737 0.49535 D16 -2.65542 -0.00031 0.01340 -0.01979 -0.00652 -2.66194 D17 0.48798 -0.00038 0.02108 -0.01366 0.00737 0.49535 D18 -0.54738 -0.00027 0.01663 -0.01980 -0.00323 -0.55061 D19 2.59601 -0.00035 0.02431 -0.01367 0.01066 2.60667 D20 1.46145 -0.00034 0.02031 -0.02436 -0.00411 1.45733 D21 -1.67834 -0.00042 0.02799 -0.01824 0.00978 -1.66857 D22 0.67410 0.00040 -0.01662 0.01070 -0.00617 0.66793 D23 0.02618 0.00005 -0.02175 0.00408 -0.01775 0.00843 D24 -3.12884 -0.00024 -0.01710 -0.00382 -0.02112 3.13323 D25 -2.46562 0.00033 -0.00867 0.01704 0.00822 -2.45741 D26 -3.11355 -0.00003 -0.01379 0.01042 -0.00336 -3.11690 D27 0.01462 -0.00032 -0.00915 0.00252 -0.00673 0.00789 D28 -3.12884 -0.00024 -0.01710 -0.00382 -0.02112 3.13323 D29 0.02618 0.00005 -0.02174 0.00408 -0.01775 0.00843 D30 0.67410 0.00040 -0.01662 0.01070 -0.00617 0.66793 D31 0.01462 -0.00032 -0.00915 0.00252 -0.00673 0.00789 D32 -3.11355 -0.00003 -0.01379 0.01042 -0.00336 -3.11690 D33 -2.46562 0.00033 -0.00867 0.01704 0.00822 -2.45741 D34 0.58686 0.00042 -0.00251 0.01098 0.00810 0.59496 D35 -2.54176 0.00070 -0.00705 0.01856 0.01126 -2.53051 D36 -1.47328 -0.00129 0.01426 -0.03088 -0.01671 -1.48999 D37 2.50188 -0.00117 0.02048 -0.02086 -0.00053 2.50135 D38 -1.47328 -0.00129 0.01426 -0.03088 -0.01671 -1.48999 D39 2.50188 -0.00117 0.02048 -0.02086 -0.00053 2.50135 D40 0.58686 0.00042 -0.00251 0.01098 0.00810 0.59496 D41 -2.54176 0.00070 -0.00705 0.01856 0.01126 -2.53051 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.099977 0.001800 NO RMS Displacement 0.027197 0.001200 NO Predicted change in Energy=-3.542896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.862688 2.664468 2.591065 2 1 0 -1.017628 2.935798 3.216841 3 1 0 -1.745995 3.212666 1.662704 4 6 0 -1.786227 1.148311 2.265112 5 1 0 -1.163448 1.026030 1.385802 6 1 0 -2.775904 0.793685 1.992859 7 6 0 -1.215621 0.256276 3.349313 8 1 0 -0.748120 -0.641596 2.979110 9 6 0 -3.143124 3.147659 3.242078 10 1 0 -3.376531 4.180363 3.040027 11 6 0 -3.960705 2.464935 4.014450 12 1 0 -4.840088 2.922944 4.425737 13 1 0 -3.785080 1.440549 4.279389 14 6 0 -1.246181 0.450493 4.650257 15 1 0 -1.712480 1.307459 5.095878 16 1 0 -0.810447 -0.263047 5.323489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085975 0.000000 3 H 1.084432 1.738539 0.000000 4 C 1.552683 2.166020 2.150831 0.000000 5 H 2.150831 2.649751 2.279783 1.084432 0.000000 6 H 2.166020 3.029573 2.649751 1.085975 1.738539 7 C 2.606343 2.690091 3.444733 1.515522 2.109649 8 H 3.510399 3.595399 4.193329 2.188887 2.343524 9 C 1.515522 2.136178 2.109649 2.606343 3.444733 10 H 2.188887 2.672944 2.343524 3.510399 4.193330 11 C 2.543131 3.085384 3.315834 3.085780 4.099376 12 H 3.506814 4.009089 4.158329 4.140494 5.133924 13 H 2.836196 3.320176 3.761025 2.852740 3.926528 14 C 3.085780 2.878135 4.099376 2.543131 3.315834 15 H 2.852740 2.581683 3.926528 2.836195 3.761024 16 H 4.140494 3.835818 5.133924 3.506814 4.158330 6 7 8 9 10 6 H 0.000000 7 C 2.136178 0.000000 8 H 2.672944 1.077859 0.000000 9 C 2.690091 3.476617 4.490395 0.000000 10 H 3.595400 4.490395 5.492134 1.077859 0.000000 11 C 2.878135 3.585536 4.587283 1.315716 2.057535 12 H 3.835818 4.626724 5.616305 2.081162 2.375562 13 H 2.581683 2.978198 3.905019 2.098177 3.034717 14 C 3.085384 1.315716 2.057535 3.585536 4.587282 15 H 3.320175 2.098177 3.034717 2.978197 3.905018 16 H 4.009089 2.081161 2.375562 4.626723 5.616304 11 12 13 14 15 11 C 0.000000 12 H 1.073426 0.000000 13 H 1.072569 1.825365 0.000000 14 C 3.439603 4.368019 2.750229 0.000000 15 H 2.750229 3.583409 2.231600 1.072569 0.000000 16 H 4.368020 5.214835 3.583409 1.073426 1.825365 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 -0.590037 -1.018886 -0.504541 2 1 0 -0.204763 -0.823419 -1.500883 3 1 0 -1.010104 -2.018374 -0.528245 4 6 0 0.590038 -1.018886 0.504541 5 1 0 1.010104 -2.018374 0.528245 6 1 0 0.204763 -0.823418 1.500883 7 6 0 1.725592 -0.059463 0.209873 8 1 0 2.680281 -0.375869 0.597477 9 6 0 -1.725592 -0.059463 -0.209873 10 1 0 -2.680281 -0.375869 -0.597478 11 6 0 -1.664416 1.086904 0.432942 12 1 0 -2.543580 1.686550 0.573433 13 1 0 -0.747922 1.479783 0.828024 14 6 0 1.664415 1.086904 -0.432942 15 1 0 0.747922 1.479783 -0.828023 16 1 0 2.543580 1.686550 -0.573433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4405214 2.5702240 2.0177889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5925454994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.683759899 A.U. after 10 cycles Convg = 0.6224D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639206 -0.002452151 -0.000030615 2 1 0.000344846 0.000245547 -0.000092703 3 1 -0.000031624 0.000022835 -0.000611332 4 6 0.000098200 0.002140543 0.001353141 5 1 0.000435574 0.000209834 -0.000376150 6 1 -0.000149738 -0.000133171 -0.000384256 7 6 0.000004449 -0.002930139 -0.001062735 8 1 -0.000685376 0.000282209 0.000046901 9 6 0.000245884 0.003074328 0.000450774 10 1 0.000510902 -0.000382702 0.000379602 11 6 -0.000355299 -0.001428813 0.000290579 12 1 -0.000278255 -0.000456466 0.000264023 13 1 -0.001782333 -0.000402925 -0.001881860 14 6 -0.000161552 0.001131043 0.000972910 15 1 0.002490034 0.000810600 0.000151848 16 1 -0.000046506 0.000269428 0.000529872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074328 RMS 0.001055547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001413289 RMS 0.000474988 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 Trust test= 1.61D+00 RLast= 3.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00292 0.00740 0.00793 0.01422 0.01572 Eigenvalues --- 0.02136 0.02656 0.02814 0.03347 0.03839 Eigenvalues --- 0.03895 0.04944 0.05255 0.05990 0.09799 Eigenvalues --- 0.10056 0.10999 0.11236 0.11652 0.12529 Eigenvalues --- 0.15721 0.15957 0.16001 0.17656 0.18270 Eigenvalues --- 0.23539 0.27024 0.27861 0.28226 0.31403 Eigenvalues --- 0.35793 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37308 0.37514 0.38079 0.50543 Eigenvalues --- 0.50978 0.709431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94399511D-04. Quartic linear search produced a step of 1.10501. Iteration 1 RMS(Cart)= 0.03304057 RMS(Int)= 0.00497629 Iteration 2 RMS(Cart)= 0.00376784 RMS(Int)= 0.00039215 Iteration 3 RMS(Cart)= 0.00001666 RMS(Int)= 0.00039190 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05220 0.00028 -0.00080 0.00083 0.00003 2.05222 R2 2.04928 0.00053 -0.00196 0.00225 0.00030 2.04958 R3 2.93415 -0.00126 0.00929 -0.00595 0.00286 2.93701 R4 2.86392 0.00042 0.00125 0.00249 0.00398 2.86791 R5 2.04928 0.00053 -0.00196 0.00225 0.00030 2.04958 R6 2.05220 0.00028 -0.00080 0.00083 0.00003 2.05222 R7 2.86392 0.00042 0.00125 0.00249 0.00398 2.86791 R8 2.03686 -0.00055 0.00002 -0.00124 -0.00122 2.03563 R9 2.48634 0.00105 -0.00184 0.00205 0.00065 2.48699 R10 2.03686 -0.00055 0.00002 -0.00124 -0.00122 2.03563 R11 2.48634 0.00105 -0.00184 0.00205 0.00065 2.48699 R12 2.02848 0.00013 -0.00053 0.00055 0.00001 2.02850 R13 2.02686 -0.00014 0.00179 -0.00053 0.00136 2.02822 R14 5.19718 0.00006 0.17942 0.02244 0.20144 5.39862 R15 5.19718 0.00006 0.17942 0.02244 0.20144 5.39862 R16 4.21711 0.00141 0.21339 0.04757 0.26139 4.47850 R17 2.02686 -0.00014 0.00179 -0.00053 0.00136 2.02822 R18 2.02848 0.00013 -0.00053 0.00055 0.00001 2.02850 A1 1.85799 0.00002 0.00035 -0.00162 -0.00132 1.85667 A2 1.90352 -0.00020 -0.00046 0.00048 -0.00019 1.90333 A3 1.90738 0.00017 -0.00407 0.00134 -0.00254 1.90484 A4 1.88453 -0.00013 0.00115 -0.00417 -0.00259 1.88194 A5 1.87285 -0.00021 0.00128 -0.00001 0.00132 1.87417 A6 2.02986 0.00032 0.00178 0.00344 0.00483 2.03470 A7 1.88453 -0.00013 0.00115 -0.00417 -0.00259 1.88194 A8 1.90352 -0.00020 -0.00046 0.00048 -0.00019 1.90333 A9 2.02986 0.00032 0.00178 0.00344 0.00483 2.03470 A10 1.85799 0.00002 0.00035 -0.00162 -0.00132 1.85667 A11 1.87285 -0.00021 0.00128 -0.00001 0.00132 1.87417 A12 1.90738 0.00017 -0.00407 0.00134 -0.00254 1.90484 A13 1.99095 0.00028 -0.00017 0.00185 0.00153 1.99249 A14 2.22905 -0.00093 -0.00205 -0.00554 -0.00743 2.22162 A15 2.06308 0.00065 0.00212 0.00385 0.00585 2.06893 A16 1.99095 0.00028 -0.00017 0.00185 0.00153 1.99249 A17 2.22905 -0.00093 -0.00205 -0.00554 -0.00743 2.22162 A18 2.06308 0.00065 0.00212 0.00385 0.00585 2.06893 A19 2.10899 -0.00006 0.00840 0.00097 0.00898 2.11797 A20 2.13986 0.00032 -0.00373 -0.00226 -0.00613 2.13373 A21 1.51201 -0.00021 -0.02485 -0.01600 -0.04099 1.47102 A22 2.03422 -0.00026 -0.00472 0.00120 -0.00304 2.03117 A23 2.34425 -0.00021 0.00005 0.00128 0.00104 2.34528 A24 2.12738 -0.00043 -0.01745 -0.00664 -0.02432 2.10306 A25 1.51201 -0.00021 -0.02485 -0.01600 -0.04099 1.47102 A26 2.13986 0.00032 -0.00373 -0.00226 -0.00613 2.13373 A27 2.10899 -0.00006 0.00840 0.00097 0.00898 2.11797 A28 2.34425 -0.00021 0.00005 0.00128 0.00104 2.34528 A29 2.03422 -0.00026 -0.00472 0.00120 -0.00304 2.03117 A30 2.12738 -0.00043 -0.01745 -0.00664 -0.02432 2.10307 D1 -1.51262 0.00003 -0.05604 0.01163 -0.04457 -1.55719 D2 2.75838 0.00018 -0.05682 0.01552 -0.04153 2.71685 D3 0.59248 -0.00013 -0.05230 0.01073 -0.04160 0.55088 D4 0.49957 -0.00011 -0.05525 0.00774 -0.04761 0.45196 D5 -1.51262 0.00003 -0.05604 0.01163 -0.04457 -1.55719 D6 2.60467 -0.00027 -0.05152 0.00684 -0.04464 2.56003 D7 2.60467 -0.00027 -0.05152 0.00684 -0.04464 2.56003 D8 0.59248 -0.00013 -0.05231 0.01073 -0.04160 0.55088 D9 -1.57342 -0.00043 -0.04779 0.00594 -0.04167 -1.61509 D10 1.45733 -0.00018 -0.00454 -0.01786 -0.02267 1.43466 D11 -1.66857 -0.00049 0.01080 -0.02995 -0.01924 -1.68781 D12 -0.55061 -0.00018 -0.00357 -0.01663 -0.02053 -0.57115 D13 2.60667 -0.00049 0.01178 -0.02872 -0.01710 2.58957 D14 -2.66194 -0.00007 -0.00721 -0.01349 -0.02139 -2.68333 D15 0.49535 -0.00037 0.00814 -0.02558 -0.01796 0.47739 D16 -2.66194 -0.00007 -0.00721 -0.01349 -0.02139 -2.68333 D17 0.49535 -0.00037 0.00814 -0.02558 -0.01796 0.47739 D18 -0.55061 -0.00018 -0.00357 -0.01663 -0.02053 -0.57114 D19 2.60667 -0.00049 0.01178 -0.02872 -0.01710 2.58957 D20 1.45733 -0.00018 -0.00454 -0.01786 -0.02267 1.43466 D21 -1.66857 -0.00049 0.01080 -0.02995 -0.01924 -1.68781 D22 0.66793 0.00079 -0.00682 0.02556 0.01796 0.68588 D23 0.00843 0.00030 -0.01961 0.02075 0.00065 0.00908 D24 3.13323 0.00028 -0.02334 0.01382 -0.01013 3.12310 D25 -2.45741 0.00047 0.00908 0.01306 0.02156 -2.43585 D26 -3.11690 -0.00001 -0.00371 0.00824 0.00425 -3.11266 D27 0.00789 -0.00004 -0.00744 0.00131 -0.00652 0.00137 D28 3.13323 0.00028 -0.02334 0.01382 -0.01013 3.12310 D29 0.00843 0.00030 -0.01961 0.02075 0.00065 0.00908 D30 0.66793 0.00079 -0.00682 0.02556 0.01796 0.68588 D31 0.00789 -0.00004 -0.00744 0.00131 -0.00652 0.00137 D32 -3.11690 -0.00001 -0.00371 0.00824 0.00425 -3.11265 D33 -2.45741 0.00048 0.00908 0.01306 0.02156 -2.43585 D34 0.59496 0.00038 0.00895 0.00076 0.00872 0.60368 D35 -2.53051 0.00040 0.01244 0.00741 0.01887 -2.51163 D36 -1.48999 -0.00123 -0.01847 -0.03123 -0.04985 -1.53984 D37 2.50135 -0.00071 -0.00059 -0.01381 -0.01496 2.48638 D38 -1.48999 -0.00123 -0.01847 -0.03123 -0.04985 -1.53984 D39 2.50135 -0.00071 -0.00059 -0.01381 -0.01496 2.48638 D40 0.59496 0.00038 0.00895 0.00076 0.00872 0.60368 D41 -2.53051 0.00040 0.01244 0.00741 0.01887 -2.51164 Item Value Threshold Converged? Maximum Force 0.001413 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.142467 0.001800 NO RMS Displacement 0.035172 0.001200 NO Predicted change in Energy=-3.287013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866101 2.660981 2.610043 2 1 0 -1.030720 2.922701 3.252704 3 1 0 -1.723315 3.208383 1.684679 4 6 0 -1.796994 1.143630 2.280800 5 1 0 -1.195298 1.025031 1.386244 6 1 0 -2.792453 0.789709 2.029457 7 6 0 -1.203756 0.243356 3.348872 8 1 0 -0.764816 -0.663350 2.967297 9 6 0 -3.153483 3.161446 3.238839 10 1 0 -3.359930 4.202062 3.052074 11 6 0 -3.998281 2.475832 3.979286 12 1 0 -4.877464 2.932901 4.392064 13 1 0 -3.837716 1.443341 4.224504 14 6 0 -1.193646 0.448213 4.648851 15 1 0 -1.637089 1.317772 5.095138 16 1 0 -0.759203 -0.265015 5.323258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085989 0.000000 3 H 1.084590 1.737816 0.000000 4 C 1.554198 2.167226 2.150347 0.000000 5 H 2.150347 2.666817 2.266030 1.084590 0.000000 6 H 2.167226 3.024846 2.666817 1.085989 1.737816 7 C 2.613328 2.686649 3.439602 1.517630 2.112581 8 H 3.520176 3.607205 4.189767 2.191312 2.352801 9 C 1.517630 2.136192 2.112581 2.613328 3.439602 10 H 2.191311 2.665002 2.352801 3.520176 4.189767 11 C 2.540728 3.087723 3.313204 3.083063 4.084777 12 H 3.509679 4.011942 4.165871 4.141041 5.121842 13 H 2.824252 3.318453 3.746569 2.834142 3.900395 14 C 3.083063 2.845851 4.084777 2.540728 3.313205 15 H 2.834141 2.517548 3.900395 2.824251 3.746569 16 H 4.141041 3.810834 5.121842 3.509679 4.165871 6 7 8 9 10 6 H 0.000000 7 C 2.136192 0.000000 8 H 2.665002 1.077211 0.000000 9 C 2.686649 3.511238 4.517580 0.000000 10 H 3.607205 4.517580 5.514892 1.077211 0.000000 11 C 2.845850 3.631905 4.618861 1.316059 2.060846 12 H 3.810834 4.670977 5.645959 2.086689 2.389404 13 H 2.517547 3.023977 3.932103 2.095613 3.035361 14 C 3.087722 1.316059 2.060846 3.631905 4.618860 15 H 3.318451 2.095613 3.035361 3.023976 3.932102 16 H 4.011942 2.086689 2.389405 4.670976 5.645958 11 12 13 14 15 11 C 0.000000 12 H 1.073434 0.000000 13 H 1.073289 1.824264 0.000000 14 C 3.524987 4.450857 2.856826 0.000000 15 H 2.856826 3.688222 2.369922 1.073289 0.000000 16 H 4.450857 5.296590 3.688223 1.073434 1.824264 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 -0.582435 -0.999048 -0.514444 2 1 0 -0.183863 -0.782683 -1.501205 3 1 0 -0.984456 -2.005308 -0.560863 4 6 0 0.582435 -0.999048 0.514444 5 1 0 0.984457 -2.005308 0.560864 6 1 0 0.183864 -0.782682 1.501205 7 6 0 1.740630 -0.060826 0.228918 8 1 0 2.678246 -0.375069 0.656133 9 6 0 -1.740630 -0.060826 -0.228919 10 1 0 -2.678245 -0.375069 -0.656135 11 6 0 -1.704662 1.067355 0.447784 12 1 0 -2.584335 1.668475 0.578515 13 1 0 -0.797854 1.449699 0.876107 14 6 0 1.704662 1.067355 -0.447784 15 1 0 0.797853 1.449699 -0.876106 16 1 0 2.584334 1.668476 -0.578516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5208553 2.4955725 2.0000562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0421582644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.684293752 A.U. after 10 cycles Convg = 0.8139D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579897 -0.002042871 0.000008512 2 1 0.000321483 0.000360821 -0.000204109 3 1 -0.000224206 0.000217212 -0.000381095 4 6 0.000093461 0.001762695 0.001180611 5 1 0.000452056 -0.000085979 -0.000175889 6 1 -0.000040059 -0.000198730 -0.000483848 7 6 -0.000850322 -0.001212281 -0.000508523 8 1 -0.000444965 0.000026118 0.000038218 9 6 0.000766710 0.001164145 0.000712871 10 1 0.000301727 -0.000108623 0.000311923 11 6 0.001091900 -0.001906817 0.000951424 12 1 -0.000195431 -0.000009739 -0.000439681 13 1 -0.001432238 -0.000457770 -0.001595251 14 6 -0.001730162 0.001539141 0.000608877 15 1 0.002035363 0.000805184 0.000120871 16 1 0.000434580 0.000147491 -0.000144913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042871 RMS 0.000876772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001510763 RMS 0.000442388 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 Trust test= 1.62D+00 RLast= 4.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00617 0.00777 0.01378 0.01581 Eigenvalues --- 0.01977 0.02520 0.02889 0.03344 0.03988 Eigenvalues --- 0.03998 0.04888 0.05253 0.05949 0.09841 Eigenvalues --- 0.10145 0.10690 0.11240 0.11959 0.12532 Eigenvalues --- 0.15610 0.15982 0.16000 0.17429 0.18357 Eigenvalues --- 0.23761 0.27324 0.27880 0.27992 0.31897 Eigenvalues --- 0.35875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37283 0.37496 0.38187 0.50570 Eigenvalues --- 0.50924 0.707501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.53976558D-04. Quartic linear search produced a step of 0.87969. Iteration 1 RMS(Cart)= 0.03360656 RMS(Int)= 0.00544604 Iteration 2 RMS(Cart)= 0.00460757 RMS(Int)= 0.00072750 Iteration 3 RMS(Cart)= 0.00002113 RMS(Int)= 0.00072729 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05222 0.00021 0.00002 0.00046 0.00048 2.05270 R2 2.04958 0.00041 0.00026 0.00072 0.00098 2.05056 R3 2.93701 -0.00131 0.00252 -0.00246 -0.00086 2.93615 R4 2.86791 -0.00039 0.00350 -0.00119 0.00268 2.87058 R5 2.04958 0.00041 0.00026 0.00072 0.00098 2.05056 R6 2.05222 0.00021 0.00002 0.00046 0.00048 2.05270 R7 2.86791 -0.00039 0.00350 -0.00119 0.00268 2.87058 R8 2.03563 -0.00022 -0.00108 -0.00017 -0.00125 2.03439 R9 2.48699 0.00032 0.00057 -0.00015 0.00124 2.48824 R10 2.03563 -0.00022 -0.00108 -0.00017 -0.00125 2.03439 R11 2.48699 0.00032 0.00057 -0.00015 0.00124 2.48824 R12 2.02850 -0.00001 0.00001 -0.00019 -0.00018 2.02832 R13 2.02822 -0.00052 0.00120 -0.00179 -0.00035 2.02787 R14 5.39862 -0.00088 0.17720 0.00467 0.18131 5.57992 R15 5.39862 -0.00088 0.17720 0.00467 0.18131 5.57993 R16 4.47850 0.00151 0.22994 0.03839 0.26872 4.74722 R17 2.02822 -0.00052 0.00120 -0.00179 -0.00035 2.02787 R18 2.02850 -0.00001 0.00001 -0.00019 -0.00018 2.02832 A1 1.85667 -0.00011 -0.00116 -0.00201 -0.00330 1.85337 A2 1.90333 0.00012 -0.00017 0.00348 0.00305 1.90639 A3 1.90484 0.00022 -0.00223 0.00154 -0.00042 1.90442 A4 1.88194 0.00021 -0.00227 0.00023 -0.00121 1.88073 A5 1.87417 -0.00014 0.00116 -0.00534 -0.00383 1.87034 A6 2.03470 -0.00029 0.00425 0.00156 0.00480 2.03949 A7 1.88194 0.00021 -0.00227 0.00023 -0.00121 1.88073 A8 1.90333 0.00012 -0.00017 0.00348 0.00305 1.90639 A9 2.03470 -0.00029 0.00425 0.00156 0.00480 2.03949 A10 1.85667 -0.00011 -0.00116 -0.00201 -0.00330 1.85337 A11 1.87417 -0.00014 0.00116 -0.00534 -0.00383 1.87034 A12 1.90484 0.00022 -0.00223 0.00154 -0.00042 1.90442 A13 1.99249 0.00005 0.00135 -0.00019 0.00115 1.99363 A14 2.22162 -0.00026 -0.00654 -0.00031 -0.00687 2.21475 A15 2.06893 0.00021 0.00514 0.00063 0.00579 2.07472 A16 1.99249 0.00005 0.00135 -0.00019 0.00115 1.99363 A17 2.22162 -0.00026 -0.00654 -0.00031 -0.00687 2.21475 A18 2.06893 0.00021 0.00514 0.00063 0.00579 2.07472 A19 2.11797 -0.00034 0.00790 -0.00191 0.00540 2.12337 A20 2.13373 0.00037 -0.00539 -0.00192 -0.00750 2.12623 A21 1.47102 -0.00049 -0.03606 -0.01475 -0.05157 1.41944 A22 2.03117 -0.00003 -0.00268 0.00383 0.00185 2.03302 A23 2.34528 0.00014 0.00091 0.00161 0.00209 2.34737 A24 2.10306 -0.00094 -0.02139 -0.00972 -0.03178 2.07129 A25 1.47102 -0.00049 -0.03606 -0.01475 -0.05157 1.41945 A26 2.13373 0.00037 -0.00539 -0.00192 -0.00750 2.12623 A27 2.11797 -0.00034 0.00790 -0.00191 0.00540 2.12337 A28 2.34528 0.00014 0.00091 0.00161 0.00209 2.34737 A29 2.03117 -0.00003 -0.00268 0.00383 0.00185 2.03302 A30 2.10307 -0.00094 -0.02139 -0.00972 -0.03178 2.07129 D1 -1.55719 0.00015 -0.03921 0.02957 -0.00992 -1.56711 D2 2.71685 0.00011 -0.03654 0.03001 -0.00697 2.70988 D3 0.55088 -0.00006 -0.03660 0.02383 -0.01264 0.53823 D4 0.45196 0.00019 -0.04188 0.02913 -0.01288 0.43909 D5 -1.55719 0.00015 -0.03921 0.02957 -0.00992 -1.56711 D6 2.56003 -0.00002 -0.03927 0.02339 -0.01560 2.54443 D7 2.56003 -0.00002 -0.03927 0.02339 -0.01560 2.54443 D8 0.55088 -0.00006 -0.03660 0.02383 -0.01264 0.53823 D9 -1.61509 -0.00024 -0.03666 0.01765 -0.01832 -1.63341 D10 1.43466 -0.00011 -0.01995 -0.02617 -0.04657 1.38809 D11 -1.68781 -0.00044 -0.01693 -0.03461 -0.05153 -1.73935 D12 -0.57115 -0.00002 -0.01806 -0.02177 -0.04048 -0.61163 D13 2.58957 -0.00034 -0.01505 -0.03022 -0.04544 2.54412 D14 -2.68333 0.00001 -0.01882 -0.01899 -0.03913 -2.72246 D15 0.47739 -0.00031 -0.01580 -0.02743 -0.04409 0.43329 D16 -2.68333 0.00001 -0.01882 -0.01899 -0.03913 -2.72246 D17 0.47739 -0.00031 -0.01580 -0.02743 -0.04409 0.43329 D18 -0.57114 -0.00002 -0.01806 -0.02177 -0.04048 -0.61163 D19 2.58957 -0.00034 -0.01504 -0.03022 -0.04544 2.54413 D20 1.43466 -0.00011 -0.01995 -0.02617 -0.04657 1.38809 D21 -1.68781 -0.00044 -0.01693 -0.03461 -0.05153 -1.73934 D22 0.68588 0.00093 0.01579 0.02562 0.03961 0.72549 D23 0.00908 0.00014 0.00057 0.01448 0.01415 0.02323 D24 3.12310 0.00051 -0.00891 0.01450 0.00455 3.12765 D25 -2.43585 0.00059 0.01896 0.01687 0.03449 -2.40136 D26 -3.11266 -0.00020 0.00374 0.00572 0.00903 -3.10362 D27 0.00137 0.00018 -0.00574 0.00574 -0.00057 0.00080 D28 3.12310 0.00051 -0.00891 0.01450 0.00455 3.12765 D29 0.00908 0.00014 0.00057 0.01448 0.01415 0.02323 D30 0.68588 0.00093 0.01580 0.02562 0.03961 0.72549 D31 0.00137 0.00018 -0.00574 0.00574 -0.00057 0.00080 D32 -3.11265 -0.00020 0.00374 0.00572 0.00903 -3.10362 D33 -2.43585 0.00059 0.01896 0.01687 0.03449 -2.40136 D34 0.60368 0.00039 0.00767 0.00813 0.01405 0.61773 D35 -2.51163 0.00004 0.01660 0.00819 0.02312 -2.48852 D36 -1.53984 -0.00109 -0.04385 -0.03138 -0.07555 -1.61539 D37 2.48638 -0.00008 -0.01316 -0.01205 -0.02602 2.46036 D38 -1.53984 -0.00109 -0.04385 -0.03138 -0.07555 -1.61539 D39 2.48638 -0.00008 -0.01316 -0.01205 -0.02602 2.46036 D40 0.60368 0.00039 0.00767 0.00813 0.01405 0.61773 D41 -2.51164 0.00004 0.01660 0.00819 0.02312 -2.48852 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.152996 0.001800 NO RMS Displacement 0.036498 0.001200 NO Predicted change in Energy=-2.590105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868860 2.656889 2.627202 2 1 0 -1.034417 2.916050 3.272540 3 1 0 -1.717808 3.204536 1.702687 4 6 0 -1.807116 1.140303 2.295128 5 1 0 -1.211953 1.022458 1.395486 6 1 0 -2.804088 0.787529 2.047099 7 6 0 -1.206169 0.230231 3.352548 8 1 0 -0.809460 -0.693271 2.966895 9 6 0 -3.156259 3.171582 3.247847 10 1 0 -3.331951 4.222384 3.093218 11 6 0 -4.032007 2.476051 3.942865 12 1 0 -4.912398 2.930533 4.355682 13 1 0 -3.887043 1.434134 4.154873 14 6 0 -1.144749 0.456732 4.648184 15 1 0 -1.556127 1.345201 5.087437 16 1 0 -0.709861 -0.254349 5.324422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086242 0.000000 3 H 1.085109 1.736285 0.000000 4 C 1.553743 2.169257 2.149422 0.000000 5 H 2.149422 2.672179 2.260913 1.085109 0.000000 6 H 2.169257 3.027217 2.672179 1.086242 1.736285 7 C 2.618006 2.692494 3.439521 1.519048 2.111338 8 H 3.530055 3.629218 4.197167 2.192848 2.361154 9 C 1.519048 2.137317 2.111338 2.618006 3.439521 10 H 2.192848 2.649024 2.361154 3.530056 4.197167 11 C 2.538282 3.102979 3.302212 3.073987 4.068756 12 H 3.510790 4.026431 4.161594 4.134439 5.108503 13 H 2.811044 3.333477 3.721977 2.805545 3.865204 14 C 3.073987 2.820074 4.068756 2.538282 3.302212 15 H 2.805545 2.456339 3.865204 2.811044 3.721978 16 H 4.134439 3.790381 5.108503 3.510790 4.161594 6 7 8 9 10 6 H 0.000000 7 C 2.137317 0.000000 8 H 2.649025 1.076552 0.000000 9 C 2.692494 3.530631 4.530285 0.000000 10 H 3.629219 4.530285 5.526534 1.076552 0.000000 11 C 2.820074 3.657531 4.624059 1.316718 2.064378 12 H 3.790381 4.694043 5.647547 2.090317 2.400105 13 H 2.456338 3.046340 3.925386 2.091761 3.034728 14 C 3.102979 1.316718 2.064378 3.657530 4.624058 15 H 3.333475 2.091761 3.034728 3.046339 3.925385 16 H 4.026430 2.090317 2.400106 4.694042 5.647546 11 12 13 14 15 11 C 0.000000 12 H 1.073341 0.000000 13 H 1.073104 1.825072 0.000000 14 C 3.593241 4.516684 2.952770 0.000000 15 H 2.952769 3.783292 2.512121 1.073104 0.000000 16 H 4.516684 5.361274 3.783293 1.073341 1.825072 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 -0.574727 -0.982490 -0.522702 2 1 0 -0.165303 -0.762812 -1.504555 3 1 0 -0.970994 -1.991092 -0.578879 4 6 0 0.574728 -0.982490 0.522703 5 1 0 0.970995 -1.991092 0.578880 6 1 0 0.165303 -0.762812 1.504555 7 6 0 1.747004 -0.054664 0.253607 8 1 0 2.665173 -0.353394 0.729725 9 6 0 -1.747004 -0.054664 -0.253607 10 1 0 -2.665172 -0.353394 -0.729727 11 6 0 -1.734331 1.045997 0.468980 12 1 0 -2.614043 1.648151 0.593795 13 1 0 -0.837737 1.406088 0.935889 14 6 0 1.734331 1.045997 -0.468979 15 1 0 0.837735 1.406089 -0.935888 16 1 0 2.614043 1.648151 -0.593795 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5820772 2.4415174 1.9959365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7372231549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.684740718 A.U. after 10 cycles Convg = 0.9575D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000543136 -0.000689299 -0.000198351 2 1 0.000188311 0.000092795 -0.000238713 3 1 -0.000159913 0.000030188 -0.000319120 4 6 0.000418532 0.000617529 0.000502951 5 1 0.000334415 0.000070317 -0.000107450 6 1 0.000037567 0.000037305 -0.000313456 7 6 -0.001384207 0.000789456 0.000769268 8 1 -0.000103476 -0.000185122 -0.000032056 9 6 0.000615125 -0.001232404 0.001110750 10 1 0.000067415 0.000164350 0.000120192 11 6 0.002732863 -0.001183419 0.001038547 12 1 -0.000061646 0.000169432 -0.000542898 13 1 -0.001735769 -0.000891386 -0.001353125 14 6 -0.002866289 0.001106564 -0.000712353 15 1 0.002025490 0.001058253 0.000644887 16 1 0.000434719 0.000045443 -0.000369074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002866289 RMS 0.000915812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001777217 RMS 0.000555866 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 Trust test= 1.73D+00 RLast= 4.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00489 0.00772 0.01353 0.01591 Eigenvalues --- 0.01884 0.02475 0.02991 0.03334 0.04152 Eigenvalues --- 0.04201 0.04915 0.05247 0.06062 0.09888 Eigenvalues --- 0.10240 0.10292 0.10990 0.11415 0.12557 Eigenvalues --- 0.15553 0.16000 0.16011 0.17207 0.18553 Eigenvalues --- 0.24232 0.27039 0.27853 0.28165 0.32457 Eigenvalues --- 0.35843 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37317 0.37470 0.38331 0.50544 Eigenvalues --- 0.50844 0.712761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.53045617D-04. Quartic linear search produced a step of 1.20515. Iteration 1 RMS(Cart)= 0.04538164 RMS(Int)= 0.01419768 Iteration 2 RMS(Cart)= 0.01063689 RMS(Int)= 0.00165533 Iteration 3 RMS(Cart)= 0.00010113 RMS(Int)= 0.00165310 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00165310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05270 0.00002 0.00058 -0.00011 0.00046 2.05316 R2 2.05056 0.00026 0.00118 0.00095 0.00213 2.05269 R3 2.93615 -0.00135 -0.00104 -0.00460 -0.00750 2.92865 R4 2.87058 -0.00079 0.00323 -0.00066 0.00313 2.87371 R5 2.05056 0.00026 0.00118 0.00095 0.00213 2.05269 R6 2.05270 0.00002 0.00058 -0.00011 0.00046 2.05316 R7 2.87058 -0.00079 0.00323 -0.00066 0.00313 2.87371 R8 2.03439 0.00013 -0.00150 0.00062 -0.00088 2.03351 R9 2.48824 -0.00064 0.00150 -0.00116 0.00206 2.49030 R10 2.03439 0.00013 -0.00150 0.00062 -0.00088 2.03351 R11 2.48824 -0.00064 0.00150 -0.00116 0.00206 2.49030 R12 2.02832 -0.00009 -0.00021 -0.00021 -0.00042 2.02790 R13 2.02787 -0.00047 -0.00042 -0.00179 -0.00170 2.02617 R14 5.57992 -0.00152 0.21850 -0.00397 0.21373 5.79365 R15 5.57993 -0.00152 0.21850 -0.00397 0.21373 5.79365 R16 4.74722 0.00178 0.32385 0.04474 0.36879 5.11601 R17 2.02787 -0.00047 -0.00042 -0.00179 -0.00170 2.02617 R18 2.02832 -0.00009 -0.00021 -0.00021 -0.00042 2.02790 A1 1.85337 -0.00011 -0.00398 0.00002 -0.00431 1.84906 A2 1.90639 0.00019 0.00368 -0.00153 0.00193 1.90832 A3 1.90442 0.00029 -0.00051 0.00169 0.00165 1.90607 A4 1.88073 0.00018 -0.00146 -0.00152 -0.00114 1.87959 A5 1.87034 0.00031 -0.00462 -0.00043 -0.00376 1.86657 A6 2.03949 -0.00082 0.00578 0.00161 0.00455 2.04404 A7 1.88073 0.00018 -0.00146 -0.00152 -0.00114 1.87959 A8 1.90639 0.00019 0.00368 -0.00153 0.00193 1.90832 A9 2.03949 -0.00082 0.00578 0.00161 0.00455 2.04404 A10 1.85337 -0.00011 -0.00398 0.00002 -0.00431 1.84906 A11 1.87034 0.00031 -0.00462 -0.00043 -0.00376 1.86657 A12 1.90442 0.00029 -0.00051 0.00169 0.00165 1.90607 A13 1.99363 -0.00024 0.00138 -0.00258 -0.00083 1.99280 A14 2.21475 0.00048 -0.00828 0.00487 -0.00425 2.21049 A15 2.07472 -0.00024 0.00698 -0.00218 0.00517 2.07989 A16 1.99363 -0.00024 0.00138 -0.00258 -0.00083 1.99280 A17 2.21475 0.00048 -0.00828 0.00487 -0.00425 2.21049 A18 2.07472 -0.00024 0.00698 -0.00218 0.00517 2.07989 A19 2.12337 -0.00031 0.00651 -0.00241 0.00310 2.12647 A20 2.12623 0.00049 -0.00904 -0.00072 -0.01044 2.11579 A21 1.41944 -0.00063 -0.06215 -0.01493 -0.07930 1.34015 A22 2.03302 -0.00016 0.00223 0.00331 0.00715 2.04017 A23 2.34737 0.00009 0.00252 -0.00201 -0.00089 2.34648 A24 2.07129 -0.00149 -0.03829 -0.01611 -0.05623 2.01506 A25 1.41945 -0.00063 -0.06215 -0.01493 -0.07930 1.34015 A26 2.12623 0.00049 -0.00904 -0.00072 -0.01044 2.11579 A27 2.12337 -0.00031 0.00651 -0.00242 0.00310 2.12647 A28 2.34737 0.00009 0.00252 -0.00201 -0.00089 2.34648 A29 2.03302 -0.00016 0.00223 0.00331 0.00715 2.04017 A30 2.07129 -0.00149 -0.03829 -0.01611 -0.05623 2.01506 D1 -1.56711 0.00013 -0.01196 0.03785 0.02535 -1.54176 D2 2.70988 0.00006 -0.00840 0.03943 0.03004 2.73992 D3 0.53823 0.00012 -0.01523 0.03720 0.02259 0.56083 D4 0.43909 0.00020 -0.01552 0.03628 0.02065 0.45974 D5 -1.56711 0.00013 -0.01196 0.03785 0.02535 -1.54176 D6 2.54443 0.00020 -0.01879 0.03562 0.01790 2.56233 D7 2.54443 0.00020 -0.01879 0.03562 0.01790 2.56233 D8 0.53823 0.00012 -0.01523 0.03720 0.02259 0.56083 D9 -1.63341 0.00019 -0.02207 0.03496 0.01514 -1.61827 D10 1.38809 0.00014 -0.05612 -0.02462 -0.08157 1.30652 D11 -1.73935 -0.00013 -0.06211 -0.03449 -0.09620 -1.83555 D12 -0.61163 -0.00004 -0.04879 -0.02526 -0.07539 -0.68702 D13 2.54412 -0.00031 -0.05477 -0.03513 -0.09002 2.45410 D14 -2.72246 0.00003 -0.04716 -0.02402 -0.07399 -2.79645 D15 0.43329 -0.00025 -0.05314 -0.03389 -0.08863 0.34467 D16 -2.72246 0.00003 -0.04716 -0.02402 -0.07399 -2.79645 D17 0.43329 -0.00025 -0.05314 -0.03389 -0.08863 0.34467 D18 -0.61163 -0.00004 -0.04878 -0.02526 -0.07539 -0.68702 D19 2.54413 -0.00031 -0.05477 -0.03513 -0.09002 2.45410 D20 1.38809 0.00014 -0.05612 -0.02462 -0.08157 1.30652 D21 -1.73934 -0.00013 -0.06211 -0.03449 -0.09620 -1.83555 D22 0.72549 0.00099 0.04773 0.02969 0.07314 0.79863 D23 0.02323 -0.00021 0.01705 0.00889 0.02389 0.04712 D24 3.12765 0.00050 0.00548 0.01490 0.01832 -3.13722 D25 -2.40136 0.00071 0.04157 0.01941 0.05790 -2.34346 D26 -3.10362 -0.00050 0.01089 -0.00139 0.00866 -3.09497 D27 0.00080 0.00022 -0.00068 0.00462 0.00308 0.00388 D28 3.12765 0.00050 0.00548 0.01490 0.01832 -3.13721 D29 0.02323 -0.00021 0.01705 0.00889 0.02389 0.04712 D30 0.72549 0.00099 0.04773 0.02969 0.07314 0.79863 D31 0.00080 0.00022 -0.00068 0.00462 0.00308 0.00388 D32 -3.10362 -0.00050 0.01089 -0.00139 0.00866 -3.09497 D33 -2.40136 0.00071 0.04157 0.01941 0.05790 -2.34346 D34 0.61773 0.00051 0.01694 0.01776 0.03088 0.64861 D35 -2.48852 -0.00017 0.02786 0.01215 0.03624 -2.45227 D36 -1.61539 -0.00071 -0.09105 -0.03337 -0.12461 -1.74000 D37 2.46036 0.00039 -0.03136 -0.01210 -0.04501 2.41535 D38 -1.61539 -0.00071 -0.09105 -0.03337 -0.12461 -1.74000 D39 2.46036 0.00039 -0.03136 -0.01210 -0.04501 2.41535 D40 0.61773 0.00051 0.01694 0.01776 0.03088 0.64861 D41 -2.48852 -0.00017 0.02786 0.01215 0.03624 -2.45227 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.214822 0.001800 NO RMS Displacement 0.053019 0.001200 NO Predicted change in Energy=-3.349600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871730 2.651504 2.641944 2 1 0 -1.027773 2.911910 3.274699 3 1 0 -1.729808 3.199430 1.714829 4 6 0 -1.815743 1.139066 2.308491 5 1 0 -1.212166 1.020529 1.413199 6 1 0 -2.811011 0.791509 2.045622 7 6 0 -1.226879 0.217662 3.365272 8 1 0 -0.900178 -0.735177 2.986690 9 6 0 -3.151712 3.174842 3.274633 10 1 0 -3.285912 4.238556 3.182642 11 6 0 -4.069107 2.463264 3.898059 12 1 0 -4.949352 2.914395 4.314278 13 1 0 -3.948743 1.408133 4.045814 14 6 0 -1.089840 0.479775 4.649459 15 1 0 -1.442448 1.401141 5.069429 16 1 0 -0.657864 -0.229546 5.329052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086487 0.000000 3 H 1.086235 1.734565 0.000000 4 C 1.549773 2.167356 2.145908 0.000000 5 H 2.145908 2.660171 2.259766 1.086235 0.000000 6 H 2.167356 3.030952 2.660171 1.086487 1.734565 7 C 2.619662 2.703114 3.444974 1.520701 2.110783 8 H 3.540109 3.660666 4.217469 2.193399 2.378175 9 C 1.520701 2.140152 2.110783 2.619662 3.444974 10 H 2.193399 2.620621 2.378175 3.540109 4.217469 11 C 2.538056 3.136810 3.283406 3.059065 4.051929 12 H 3.512488 4.057033 4.147752 4.122436 5.096033 13 H 2.798358 3.374616 3.683193 2.764123 3.817035 14 C 3.059064 2.794476 4.051929 2.538056 3.283406 15 H 2.764123 2.382317 3.817035 2.798358 3.683193 16 H 4.122436 3.771730 5.096033 3.512488 4.147752 6 7 8 9 10 6 H 0.000000 7 C 2.140152 0.000000 8 H 2.620622 1.076085 0.000000 9 C 2.703114 3.529605 4.521124 0.000000 10 H 3.660666 4.521124 5.519795 1.076085 0.000000 11 C 2.794476 3.661264 4.593770 1.317808 2.068062 12 H 3.771730 4.693590 5.610496 2.092894 2.408534 13 H 2.382315 3.047769 3.874179 2.085963 3.032443 14 C 3.136809 1.317808 2.068062 3.661263 4.593769 15 H 3.374614 2.085963 3.032443 3.047768 3.874177 16 H 4.057032 2.092894 2.408535 4.693589 5.610495 11 12 13 14 15 11 C 0.000000 12 H 1.073121 0.000000 13 H 1.072204 1.828146 0.000000 14 C 3.657166 4.575538 3.065869 0.000000 15 H 3.065868 3.893400 2.707276 1.072204 0.000000 16 H 4.575538 5.415810 3.893401 1.073121 1.828146 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 0.565179 0.969845 -0.530115 2 1 0 0.140345 0.765330 -1.508964 3 1 0 0.967269 1.977480 -0.583974 4 6 0 -0.565179 0.969845 0.530115 5 1 0 -0.967269 1.977480 0.583975 6 1 0 -0.140346 0.765329 1.508964 7 6 0 -1.740843 0.035713 0.289817 8 1 0 -2.629678 0.295901 0.837754 9 6 0 1.740843 0.035713 -0.289817 10 1 0 2.629676 0.295900 -0.837756 11 6 0 1.758898 -1.019033 0.499994 12 1 0 2.637070 -1.624923 0.615318 13 1 0 0.880285 -1.332936 1.028318 14 6 0 -1.758897 -1.019034 -0.499994 15 1 0 -0.880284 -1.332938 -1.028316 16 1 0 -2.637069 -1.624924 -0.615318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6146408 2.4015573 2.0073359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6275552717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.685312557 A.U. after 13 cycles Convg = 0.1832D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369964 0.001389376 0.000109766 2 1 -0.000029521 0.000077725 -0.000160089 3 1 -0.000356206 -0.000154558 -0.000002164 4 6 0.000414287 -0.001363850 -0.000218116 5 1 0.000235804 0.000085205 0.000296501 6 1 0.000140804 -0.000013630 -0.000111941 7 6 -0.001170483 0.002688063 0.001808308 8 1 0.000197297 -0.000361458 -0.000105909 9 6 0.000064025 -0.003325335 0.000896451 10 1 -0.000129421 0.000400551 -0.000060018 11 6 0.005246846 0.000182048 0.000368329 12 1 0.000127901 0.000073834 -0.000170600 13 1 -0.002617928 -0.001542916 -0.000872938 14 6 -0.004028590 0.000519681 -0.003346413 15 1 0.002242255 0.001326503 0.001791293 16 1 0.000032895 0.000018760 -0.000222462 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246846 RMS 0.001472727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002113558 RMS 0.000765563 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 Trust test= 1.71D+00 RLast= 6.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00408 0.00786 0.01358 0.01604 Eigenvalues --- 0.01894 0.02536 0.03150 0.03353 0.04433 Eigenvalues --- 0.04551 0.04970 0.05252 0.06154 0.09673 Eigenvalues --- 0.09884 0.09973 0.10326 0.11305 0.12606 Eigenvalues --- 0.15497 0.16000 0.16000 0.17284 0.18990 Eigenvalues --- 0.23418 0.26319 0.27746 0.29110 0.33286 Eigenvalues --- 0.35900 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37384 0.37476 0.38365 0.50272 Eigenvalues --- 0.50869 0.720931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.20655388D-04. Quartic linear search produced a step of 1.11012. Iteration 1 RMS(Cart)= 0.06285017 RMS(Int)= 0.02180280 Iteration 2 RMS(Cart)= 0.01675142 RMS(Int)= 0.00320078 Iteration 3 RMS(Cart)= 0.00020984 RMS(Int)= 0.00319561 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00319561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05316 -0.00010 0.00051 0.00006 0.00057 2.05374 R2 2.05269 -0.00012 0.00236 -0.00005 0.00231 2.05500 R3 2.92865 -0.00018 -0.00833 0.00038 -0.01108 2.91756 R4 2.87371 -0.00150 0.00347 -0.00437 -0.00043 2.87327 R5 2.05269 -0.00012 0.00236 -0.00005 0.00231 2.05500 R6 2.05316 -0.00010 0.00051 0.00006 0.00057 2.05374 R7 2.87371 -0.00150 0.00347 -0.00437 -0.00043 2.87328 R8 2.03351 0.00042 -0.00098 0.00096 -0.00002 2.03349 R9 2.49030 -0.00198 0.00229 -0.00281 0.00235 2.49265 R10 2.03351 0.00042 -0.00098 0.00096 -0.00002 2.03349 R11 2.49030 -0.00198 0.00229 -0.00281 0.00235 2.49265 R12 2.02790 -0.00014 -0.00046 -0.00028 -0.00074 2.02716 R13 2.02617 -0.00013 -0.00189 -0.00083 -0.00179 2.02439 R14 5.79365 -0.00205 0.23726 -0.01399 0.22292 6.01657 R15 5.79365 -0.00205 0.23726 -0.01399 0.22292 6.01657 R16 5.11601 0.00211 0.40940 0.04907 0.45714 5.57315 R17 2.02617 -0.00013 -0.00189 -0.00083 -0.00179 2.02439 R18 2.02790 -0.00014 -0.00046 -0.00028 -0.00074 2.02716 A1 1.84906 -0.00007 -0.00479 0.00080 -0.00478 1.84428 A2 1.90832 0.00037 0.00214 0.00265 0.00518 1.91349 A3 1.90607 0.00017 0.00183 0.00062 0.00326 1.90933 A4 1.87959 0.00026 -0.00126 -0.00101 0.00098 1.88057 A5 1.86657 0.00045 -0.00418 -0.00474 -0.00570 1.86087 A6 2.04404 -0.00109 0.00505 0.00143 0.00009 2.04413 A7 1.87959 0.00026 -0.00127 -0.00101 0.00098 1.88057 A8 1.90832 0.00037 0.00214 0.00265 0.00518 1.91349 A9 2.04404 -0.00109 0.00505 0.00143 0.00009 2.04413 A10 1.84906 -0.00007 -0.00479 0.00080 -0.00478 1.84428 A11 1.86657 0.00045 -0.00418 -0.00474 -0.00570 1.86087 A12 1.90607 0.00017 0.00183 0.00062 0.00326 1.90933 A13 1.99280 -0.00042 -0.00092 -0.00297 -0.00295 1.98985 A14 2.21049 0.00094 -0.00472 0.00555 -0.00117 2.20932 A15 2.07989 -0.00053 0.00574 -0.00259 0.00391 2.08380 A16 1.99280 -0.00042 -0.00092 -0.00297 -0.00295 1.98985 A17 2.21049 0.00094 -0.00472 0.00555 -0.00117 2.20932 A18 2.07989 -0.00053 0.00574 -0.00259 0.00391 2.08380 A19 2.12647 -0.00019 0.00344 -0.00277 -0.00128 2.12519 A20 2.11579 0.00098 -0.01159 0.00390 -0.00925 2.10654 A21 1.34015 -0.00047 -0.08803 -0.01332 -0.10514 1.23501 A22 2.04017 -0.00076 0.00794 -0.00086 0.01059 2.05076 A23 2.34648 -0.00027 -0.00099 -0.00953 -0.01412 2.33237 A24 2.01506 -0.00208 -0.06242 -0.02376 -0.09032 1.92475 A25 1.34015 -0.00047 -0.08803 -0.01332 -0.10514 1.23501 A26 2.11579 0.00098 -0.01159 0.00390 -0.00925 2.10654 A27 2.12647 -0.00019 0.00344 -0.00277 -0.00128 2.12519 A28 2.34648 -0.00027 -0.00099 -0.00953 -0.01412 2.33237 A29 2.04017 -0.00076 0.00794 -0.00086 0.01059 2.05076 A30 2.01506 -0.00208 -0.06242 -0.02376 -0.09032 1.92475 D1 -1.54176 0.00012 0.02814 0.05571 0.08300 -1.45877 D2 2.73992 -0.00013 0.03335 0.05395 0.08544 2.82536 D3 0.56083 0.00018 0.02508 0.04968 0.07636 0.63719 D4 0.45974 0.00037 0.02293 0.05746 0.08055 0.54029 D5 -1.54176 0.00012 0.02814 0.05571 0.08300 -1.45877 D6 2.56233 0.00043 0.01987 0.05144 0.07392 2.63625 D7 2.56233 0.00043 0.01987 0.05144 0.07392 2.63625 D8 0.56083 0.00018 0.02508 0.04968 0.07636 0.63719 D9 -1.61827 0.00048 0.01681 0.04541 0.06728 -1.55098 D10 1.30652 0.00015 -0.09055 -0.03439 -0.12605 1.18046 D11 -1.83555 0.00001 -0.10680 -0.04231 -0.14774 -1.98329 D12 -0.68702 -0.00008 -0.08369 -0.03316 -0.11912 -0.80613 D13 2.45410 -0.00022 -0.09993 -0.04109 -0.14080 2.31330 D14 -2.79645 -0.00005 -0.08214 -0.02910 -0.11603 -2.91248 D15 0.34467 -0.00019 -0.09838 -0.03702 -0.13771 0.20696 D16 -2.79645 -0.00005 -0.08214 -0.02910 -0.11603 -2.91248 D17 0.34467 -0.00019 -0.09838 -0.03702 -0.13771 0.20696 D18 -0.68702 -0.00008 -0.08369 -0.03316 -0.11912 -0.80613 D19 2.45410 -0.00022 -0.09993 -0.04109 -0.14080 2.31331 D20 1.30652 0.00015 -0.09055 -0.03439 -0.12605 1.18046 D21 -1.83555 0.00001 -0.10680 -0.04231 -0.14774 -1.98328 D22 0.79863 0.00087 0.08119 0.03123 0.10465 0.90327 D23 0.04712 -0.00070 0.02652 0.00269 0.02533 0.07245 D24 -3.13722 0.00019 0.02034 0.01040 0.02721 -3.11000 D25 -2.34346 0.00073 0.06427 0.02295 0.08191 -2.26155 D26 -3.09497 -0.00085 0.00961 -0.00559 0.00260 -3.09237 D27 0.00388 0.00004 0.00342 0.00212 0.00448 0.00836 D28 -3.13721 0.00019 0.02034 0.01040 0.02721 -3.11000 D29 0.04712 -0.00070 0.02652 0.00269 0.02533 0.07245 D30 0.79863 0.00087 0.08119 0.03123 0.10465 0.90327 D31 0.00388 0.00004 0.00342 0.00212 0.00448 0.00836 D32 -3.09497 -0.00085 0.00961 -0.00559 0.00260 -3.09237 D33 -2.34346 0.00073 0.06427 0.02295 0.08191 -2.26155 D34 0.64861 0.00049 0.03428 0.02328 0.05016 0.69877 D35 -2.45227 -0.00037 0.04024 0.01599 0.04861 -2.40366 D36 -1.74000 -0.00012 -0.13833 -0.03280 -0.16979 -1.90979 D37 2.41535 0.00071 -0.04997 -0.01218 -0.06572 2.34964 D38 -1.74000 -0.00012 -0.13833 -0.03280 -0.16979 -1.90979 D39 2.41535 0.00071 -0.04997 -0.01218 -0.06572 2.34963 D40 0.64861 0.00049 0.03428 0.02328 0.05016 0.69877 D41 -2.45227 -0.00037 0.04024 0.01599 0.04861 -2.40366 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.286952 0.001800 NO RMS Displacement 0.074111 0.001200 NO Predicted change in Energy=-4.922833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874049 2.646961 2.648531 2 1 0 -1.008217 2.920946 3.245507 3 1 0 -1.773199 3.196284 1.715448 4 6 0 -1.819182 1.140292 2.315980 5 1 0 -1.181561 1.016311 1.443835 6 1 0 -2.804259 0.797625 2.010504 7 6 0 -1.272482 0.212948 3.389752 8 1 0 -1.047300 -0.778940 3.038482 9 6 0 -3.135711 3.162506 3.322517 10 1 0 -3.220606 4.235195 3.330852 11 6 0 -4.099288 2.432710 3.850551 12 1 0 -4.973229 2.879269 4.283628 13 1 0 -4.015880 1.365586 3.893966 14 6 0 -1.040952 0.521105 4.651233 15 1 0 -1.298800 1.487757 5.034240 16 1 0 -0.625552 -0.189562 5.339084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086791 0.000000 3 H 1.087460 1.732653 0.000000 4 C 1.543908 2.166198 2.142394 0.000000 5 H 2.142394 2.627490 2.275102 1.087460 0.000000 6 H 2.166198 3.042942 2.627490 1.086791 1.732653 7 C 2.614519 2.724683 3.457499 1.520472 2.107190 8 H 3.545754 3.705880 4.252029 2.191179 2.404964 9 C 1.520472 2.142549 2.107190 2.614520 3.457499 10 H 2.191178 2.574723 2.404964 3.545755 4.252029 11 C 2.538196 3.187346 3.248445 3.037126 4.038762 12 H 3.511755 4.098872 4.115366 4.104106 5.090361 13 H 2.789349 3.447562 3.623121 2.714088 3.762777 14 C 3.037126 2.781434 4.038762 2.538196 3.248446 15 H 2.714089 2.310420 3.762778 2.789349 3.623122 16 H 4.104106 3.768920 5.090361 3.511755 4.115366 6 7 8 9 10 6 H 0.000000 7 C 2.142549 0.000000 8 H 2.574724 1.076076 0.000000 9 C 2.724683 3.489418 4.469579 0.000000 10 H 3.705881 4.469578 5.472686 1.076076 0.000000 11 C 2.781434 3.623604 4.504307 1.319053 2.071502 12 H 3.768921 4.647990 5.508702 2.092947 2.412054 13 H 2.310418 3.018118 3.760759 2.080906 3.030547 14 C 3.187345 1.319053 2.071502 3.623604 4.504305 15 H 3.447560 2.080907 3.030547 3.018116 3.760756 16 H 4.098872 2.092948 2.412055 4.647989 5.508700 11 12 13 14 15 11 C 0.000000 12 H 1.072727 0.000000 13 H 1.071259 1.832918 0.000000 14 C 3.694420 4.599878 3.183834 0.000000 15 H 3.183832 4.000144 2.949182 1.071259 0.000000 16 H 4.599878 5.425311 4.000147 1.072727 1.832918 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 0.556262 0.966955 -0.535243 2 1 0 0.118548 0.805781 -1.516845 3 1 0 0.986788 1.965091 -0.565926 4 6 0 -0.556263 0.966955 0.535243 5 1 0 -0.986788 1.965091 0.565926 6 1 0 -0.118549 0.805781 1.516845 7 6 0 -1.712609 0.000595 0.333138 8 1 0 -2.558280 0.190210 0.970966 9 6 0 1.712608 0.000595 -0.333138 10 1 0 2.558279 0.190208 -0.970968 11 6 0 1.767300 -0.988853 0.537438 12 1 0 2.637528 -1.608630 0.633995 13 1 0 0.921528 -1.224628 1.151177 14 6 0 -1.767299 -0.988854 -0.537437 15 1 0 -0.921526 -1.224630 -1.151175 16 1 0 -2.637527 -1.608631 -0.633995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5879155 2.3970675 2.0459585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9284060617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.686059934 A.U. after 12 cycles Convg = 0.3723D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673191 0.002997138 0.000050529 2 1 -0.000314108 -0.000345546 -0.000055802 3 1 -0.000328240 -0.000463212 0.000035612 4 6 0.000927597 -0.002850609 -0.000672441 5 1 0.000141561 0.000355687 0.000420738 6 1 0.000211007 0.000286162 0.000307847 7 6 -0.000182547 0.003344516 0.002838485 8 1 0.000411926 -0.000448174 0.000037020 9 6 -0.001239269 -0.004163443 0.000637216 10 1 -0.000394603 0.000458152 -0.000079363 11 6 0.007954502 0.001861513 -0.000737071 12 1 0.000091970 -0.000442706 0.000499811 13 1 -0.003740948 -0.001756456 -0.000233143 14 6 -0.004990884 -0.000154466 -0.006507622 15 1 0.002596209 0.001097069 0.003031507 16 1 -0.000470982 0.000224375 0.000426677 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954502 RMS 0.002184242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003456829 RMS 0.000962799 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 Trust test= 1.52D+00 RLast= 8.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00354 0.00838 0.01381 0.01622 Eigenvalues --- 0.01941 0.02623 0.03247 0.03556 0.04639 Eigenvalues --- 0.04909 0.05196 0.05290 0.06412 0.08421 Eigenvalues --- 0.09226 0.09979 0.10408 0.11138 0.12650 Eigenvalues --- 0.15364 0.15928 0.15997 0.16897 0.19761 Eigenvalues --- 0.22024 0.26115 0.27495 0.28979 0.34334 Eigenvalues --- 0.35945 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37258 0.37352 0.37472 0.38248 0.49728 Eigenvalues --- 0.51027 0.721181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.83939872D-04. Quartic linear search produced a step of 0.76563. Iteration 1 RMS(Cart)= 0.06573617 RMS(Int)= 0.01375077 Iteration 2 RMS(Cart)= 0.01266693 RMS(Int)= 0.00313173 Iteration 3 RMS(Cart)= 0.00009544 RMS(Int)= 0.00313049 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00313049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 -0.00037 0.00044 -0.00083 -0.00039 2.05335 R2 2.05500 -0.00029 0.00177 0.00027 0.00205 2.05705 R3 2.91756 0.00071 -0.00849 -0.00058 -0.01161 2.90595 R4 2.87327 -0.00143 -0.00033 -0.00283 -0.00324 2.87004 R5 2.05500 -0.00029 0.00177 0.00027 0.00205 2.05705 R6 2.05374 -0.00037 0.00044 -0.00083 -0.00039 2.05335 R7 2.87328 -0.00143 -0.00033 -0.00283 -0.00324 2.87004 R8 2.03349 0.00049 -0.00001 0.00086 0.00085 2.03434 R9 2.49265 -0.00346 0.00180 -0.00478 -0.00085 2.49180 R10 2.03349 0.00049 -0.00001 0.00086 0.00085 2.03434 R11 2.49265 -0.00346 0.00180 -0.00478 -0.00085 2.49180 R12 2.02716 -0.00006 -0.00057 0.00012 -0.00045 2.02671 R13 2.02439 0.00011 -0.00137 -0.00117 -0.00154 2.02284 R14 6.01657 -0.00209 0.17067 -0.03740 0.13433 6.15090 R15 6.01657 -0.00209 0.17067 -0.03740 0.13433 6.15090 R16 5.57315 0.00224 0.35000 0.02195 0.36862 5.94177 R17 2.02439 0.00011 -0.00137 -0.00117 -0.00154 2.02284 R18 2.02716 -0.00006 -0.00057 0.00012 -0.00045 2.02671 A1 1.84428 0.00013 -0.00366 0.00301 -0.00151 1.84277 A2 1.91349 0.00006 0.00396 -0.00383 0.00117 1.91466 A3 1.90933 0.00002 0.00249 -0.00037 0.00309 1.91242 A4 1.88057 0.00005 0.00075 -0.00163 0.00207 1.88265 A5 1.86087 0.00064 -0.00437 0.00118 0.00029 1.86116 A6 2.04413 -0.00080 0.00007 0.00198 -0.00492 2.03921 A7 1.88057 0.00005 0.00075 -0.00163 0.00207 1.88265 A8 1.91349 0.00006 0.00396 -0.00383 0.00117 1.91466 A9 2.04413 -0.00080 0.00007 0.00198 -0.00492 2.03921 A10 1.84428 0.00013 -0.00366 0.00301 -0.00151 1.84277 A11 1.86087 0.00064 -0.00437 0.00118 0.00029 1.86116 A12 1.90933 0.00002 0.00249 -0.00037 0.00309 1.91242 A13 1.98985 -0.00018 -0.00226 -0.00082 -0.00198 1.98787 A14 2.20932 0.00093 -0.00090 0.00538 0.00228 2.21160 A15 2.08380 -0.00075 0.00299 -0.00471 -0.00090 2.08290 A16 1.98985 -0.00018 -0.00226 -0.00082 -0.00198 1.98787 A17 2.20932 0.00093 -0.00090 0.00538 0.00228 2.21160 A18 2.08380 -0.00075 0.00299 -0.00471 -0.00090 2.08290 A19 2.12519 0.00002 -0.00098 -0.00147 -0.00489 2.12030 A20 2.10654 0.00174 -0.00708 0.00887 0.00032 2.10686 A21 1.23501 0.00015 -0.08050 -0.00456 -0.08757 1.14744 A22 2.05076 -0.00173 0.00811 -0.00716 0.00485 2.05561 A23 2.33237 -0.00076 -0.01081 -0.01682 -0.03156 2.30080 A24 1.92475 -0.00228 -0.06915 -0.02469 -0.09874 1.82601 A25 1.23501 0.00015 -0.08050 -0.00456 -0.08757 1.14744 A26 2.10654 0.00174 -0.00708 0.00887 0.00032 2.10686 A27 2.12519 0.00002 -0.00098 -0.00147 -0.00489 2.12030 A28 2.33237 -0.00076 -0.01081 -0.01682 -0.03156 2.30080 A29 2.05076 -0.00173 0.00811 -0.00716 0.00485 2.05561 A30 1.92475 -0.00228 -0.06915 -0.02469 -0.09874 1.82601 D1 -1.45877 -0.00001 0.06354 0.05145 0.11436 -1.34440 D2 2.82536 -0.00023 0.06542 0.05075 0.11443 2.93979 D3 0.63719 0.00034 0.05847 0.05305 0.11307 0.75026 D4 0.54029 0.00022 0.06167 0.05216 0.11430 0.65459 D5 -1.45877 -0.00001 0.06354 0.05145 0.11436 -1.34440 D6 2.63625 0.00056 0.05659 0.05375 0.11301 2.74926 D7 2.63625 0.00056 0.05659 0.05375 0.11301 2.74926 D8 0.63719 0.00034 0.05847 0.05305 0.11308 0.75026 D9 -1.55098 0.00090 0.05151 0.05535 0.11172 -1.43926 D10 1.18046 0.00028 -0.09651 -0.02254 -0.11966 1.06080 D11 -1.98329 0.00029 -0.11311 -0.02999 -0.14152 -2.12480 D12 -0.80613 -0.00022 -0.09120 -0.02648 -0.11954 -0.92567 D13 2.31330 -0.00020 -0.10780 -0.03392 -0.14140 2.17191 D14 -2.91248 -0.00026 -0.08883 -0.02657 -0.11926 -3.03174 D15 0.20696 -0.00024 -0.10543 -0.03401 -0.14112 0.06584 D16 -2.91248 -0.00026 -0.08883 -0.02657 -0.11926 -3.03174 D17 0.20696 -0.00024 -0.10543 -0.03401 -0.14112 0.06584 D18 -0.80613 -0.00022 -0.09120 -0.02648 -0.11954 -0.92567 D19 2.31331 -0.00020 -0.10780 -0.03392 -0.14140 2.17191 D20 1.18046 0.00028 -0.09651 -0.02254 -0.11966 1.06080 D21 -1.98328 0.00029 -0.11311 -0.02999 -0.14152 -2.12480 D22 0.90327 0.00058 0.08012 0.02831 0.10218 1.00545 D23 0.07245 -0.00103 0.01939 -0.00117 0.01467 0.08712 D24 -3.11000 -0.00024 0.02084 0.00605 0.02395 -3.08605 D25 -2.26155 0.00061 0.06271 0.02056 0.07925 -2.18231 D26 -3.09237 -0.00100 0.00199 -0.00892 -0.00826 -3.10064 D27 0.00836 -0.00022 0.00343 -0.00170 0.00102 0.00938 D28 -3.11000 -0.00024 0.02084 0.00605 0.02395 -3.08605 D29 0.07245 -0.00103 0.01939 -0.00117 0.01467 0.08712 D30 0.90327 0.00058 0.08012 0.02831 0.10218 1.00545 D31 0.00836 -0.00022 0.00343 -0.00170 0.00102 0.00938 D32 -3.09237 -0.00100 0.00199 -0.00892 -0.00826 -3.10064 D33 -2.26155 0.00061 0.06271 0.02056 0.07925 -2.18230 D34 0.69877 0.00037 0.03841 0.02347 0.05468 0.75345 D35 -2.40366 -0.00042 0.03722 0.01644 0.04595 -2.35771 D36 -1.90979 0.00071 -0.12999 -0.01889 -0.14551 -2.05530 D37 2.34964 0.00061 -0.05031 -0.01153 -0.06668 2.28295 D38 -1.90979 0.00071 -0.12999 -0.01889 -0.14551 -2.05530 D39 2.34963 0.00061 -0.05032 -0.01153 -0.06668 2.28295 D40 0.69877 0.00037 0.03841 0.02347 0.05468 0.75345 D41 -2.40366 -0.00042 0.03722 0.01644 0.04595 -2.35771 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.288425 0.001800 NO RMS Displacement 0.073603 0.001200 NO Predicted change in Energy=-6.069251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.876003 2.646291 2.636871 2 1 0 -0.985267 2.941415 3.184735 3 1 0 -1.836524 3.194631 1.697354 4 6 0 -1.810067 1.145087 2.310135 5 1 0 -1.123722 1.014804 1.475340 6 1 0 -2.777043 0.806051 1.948640 7 6 0 -1.328725 0.222988 3.416784 8 1 0 -1.198760 -0.799665 3.106628 9 6 0 -3.111365 3.134095 3.373456 10 1 0 -3.159459 4.203902 3.483480 11 6 0 -4.104398 2.392896 3.824267 12 1 0 -4.964171 2.832281 4.291139 13 1 0 -4.062586 1.325198 3.760104 14 6 0 -1.025931 0.566627 4.653291 15 1 0 -1.181683 1.568699 4.995982 16 1 0 -0.644563 -0.148307 5.355905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086584 0.000000 3 H 1.088543 1.732356 0.000000 4 C 1.537764 2.161485 2.139353 0.000000 5 H 2.139353 2.579347 2.304131 1.088543 0.000000 6 H 2.161485 3.049291 2.579347 1.086584 1.732356 7 C 2.603877 2.749847 3.470585 1.518759 2.106704 8 H 3.543155 3.747981 4.283362 2.188643 2.441112 9 C 1.518759 2.143136 2.106704 2.603878 3.470585 10 H 2.188643 2.531844 2.441113 3.543155 4.283362 11 C 2.537689 3.230922 3.210886 3.018870 4.037453 12 H 3.508273 4.131310 4.079362 4.088933 5.097155 13 H 2.790714 3.523223 3.564417 2.684900 3.735426 14 C 3.018870 2.792478 4.037453 2.537689 3.210887 15 H 2.684901 2.281128 3.735427 2.790714 3.564418 16 H 4.088932 3.791628 5.097155 3.508273 4.079362 6 7 8 9 10 6 H 0.000000 7 C 2.143137 0.000000 8 H 2.531845 1.076525 0.000000 9 C 2.749847 3.413828 4.382204 0.000000 10 H 3.747982 4.382204 5.387210 1.076525 0.000000 11 C 2.792477 3.546675 4.376093 1.318606 2.070939 12 H 3.791628 4.559537 5.363992 2.089527 2.406375 13 H 2.281126 2.967614 3.625407 2.080006 3.029702 14 C 3.230922 1.318606 2.070939 3.546675 4.376091 15 H 3.523223 2.080006 3.029702 2.967612 3.625404 16 H 4.131310 2.089528 2.406376 4.559536 5.363990 11 12 13 14 15 11 C 0.000000 12 H 1.072491 0.000000 13 H 1.070441 1.834708 0.000000 14 C 3.674167 4.557859 3.254918 0.000000 15 H 3.254916 4.049772 3.144247 1.070441 0.000000 16 H 4.557859 5.355057 4.049775 1.072491 1.834708 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 0.554477 0.980990 -0.532667 2 1 0 0.113558 0.877944 -1.520411 3 1 0 1.026076 1.962032 -0.523855 4 6 0 -0.554478 0.980990 0.532667 5 1 0 -1.026076 1.962032 0.523855 6 1 0 -0.113558 0.877944 1.520410 7 6 0 -1.667746 -0.038160 0.363566 8 1 0 -2.471456 0.072497 1.071176 9 6 0 1.667745 -0.038161 -0.363567 10 1 0 2.471454 0.072495 -1.071178 11 6 0 1.748104 -0.971102 0.564810 12 1 0 2.600708 -1.617727 0.636770 13 1 0 0.945434 -1.125104 1.256077 14 6 0 -1.748103 -0.971103 -0.564809 15 1 0 -0.945433 -1.125106 -1.256075 16 1 0 -2.600708 -1.617728 -0.636770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4892543 2.4470204 2.1032289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6535924794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.686826182 A.U. after 12 cycles Convg = 0.3449D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574823 0.003452724 0.000148980 2 1 -0.000376351 -0.000374553 0.000257687 3 1 -0.000302540 -0.000560525 0.000243325 4 6 0.000862104 -0.003287260 -0.000851247 5 1 -0.000031416 0.000368174 0.000573046 6 1 0.000041901 0.000181919 0.000559898 7 6 0.001203088 0.002061421 0.001597344 8 1 0.000319394 -0.000344014 0.000174114 9 6 -0.001617550 -0.002300151 -0.000584153 10 1 -0.000402697 0.000296034 0.000029534 11 6 0.007924242 0.002373016 -0.001097919 12 1 -0.000096150 -0.001001424 0.000993756 13 1 -0.003985063 -0.001753663 0.000272562 14 6 -0.004646838 -0.000485235 -0.006913822 15 1 0.002435610 0.000861174 0.003515138 16 1 -0.000752912 0.000512363 0.001081757 ------------------------------------------------------------------- Cartesian Forces: Max 0.007924242 RMS 0.002162617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002847144 RMS 0.000903104 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 Trust test= 1.26D+00 RLast= 7.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00314 0.00915 0.01391 0.01637 Eigenvalues --- 0.01950 0.02726 0.03286 0.03839 0.04697 Eigenvalues --- 0.04981 0.05265 0.05370 0.05982 0.06950 Eigenvalues --- 0.09363 0.09940 0.10368 0.11050 0.12637 Eigenvalues --- 0.14380 0.15168 0.15985 0.16299 0.20561 Eigenvalues --- 0.21565 0.26289 0.27129 0.28673 0.35149 Eigenvalues --- 0.35931 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37249 0.37301 0.37495 0.38155 0.49151 Eigenvalues --- 0.51190 0.695491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.81096227D-04. Quartic linear search produced a step of 0.54704. Iteration 1 RMS(Cart)= 0.04764983 RMS(Int)= 0.00175420 Iteration 2 RMS(Cart)= 0.00136828 RMS(Int)= 0.00133627 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00133627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05335 -0.00028 -0.00021 -0.00053 -0.00074 2.05261 R2 2.05705 -0.00050 0.00112 -0.00099 0.00013 2.05717 R3 2.90595 0.00194 -0.00635 0.00488 -0.00217 2.90379 R4 2.87004 -0.00103 -0.00177 -0.00406 -0.00590 2.86413 R5 2.05705 -0.00050 0.00112 -0.00099 0.00013 2.05717 R6 2.05335 -0.00028 -0.00021 -0.00053 -0.00074 2.05261 R7 2.87004 -0.00103 -0.00177 -0.00406 -0.00590 2.86413 R8 2.03434 0.00032 0.00046 0.00072 0.00119 2.03552 R9 2.49180 -0.00285 -0.00046 -0.00426 -0.00418 2.48763 R10 2.03434 0.00032 0.00046 0.00072 0.00119 2.03552 R11 2.49180 -0.00285 -0.00046 -0.00426 -0.00418 2.48763 R12 2.02671 0.00010 -0.00024 0.00058 0.00033 2.02705 R13 2.02284 0.00056 -0.00085 0.00069 0.00020 2.02304 R14 6.15090 -0.00155 0.07348 -0.08044 -0.00611 6.14479 R15 6.15090 -0.00155 0.07348 -0.08044 -0.00611 6.14479 R16 5.94177 0.00187 0.20165 -0.05223 0.14743 6.08919 R17 2.02284 0.00056 -0.00085 0.00069 0.00020 2.02304 R18 2.02671 0.00010 -0.00024 0.00058 0.00033 2.02705 A1 1.84277 0.00026 -0.00083 0.00455 0.00335 1.84611 A2 1.91466 -0.00004 0.00064 -0.00180 -0.00065 1.91401 A3 1.91242 -0.00025 0.00169 -0.00214 0.00007 1.91250 A4 1.88265 -0.00010 0.00113 -0.00030 0.00202 1.88466 A5 1.86116 0.00042 0.00016 0.00222 0.00373 1.86489 A6 2.03921 -0.00022 -0.00269 -0.00165 -0.00730 2.03191 A7 1.88265 -0.00010 0.00113 -0.00030 0.00202 1.88466 A8 1.91466 -0.00004 0.00064 -0.00180 -0.00065 1.91401 A9 2.03921 -0.00022 -0.00269 -0.00165 -0.00730 2.03191 A10 1.84277 0.00026 -0.00083 0.00455 0.00335 1.84611 A11 1.86116 0.00042 0.00016 0.00222 0.00373 1.86489 A12 1.91242 -0.00025 0.00169 -0.00214 0.00007 1.91250 A13 1.98787 0.00021 -0.00108 0.00202 0.00165 1.98952 A14 2.21160 0.00032 0.00124 0.00238 0.00221 2.21380 A15 2.08290 -0.00051 -0.00049 -0.00412 -0.00400 2.07890 A16 1.98787 0.00021 -0.00108 0.00202 0.00165 1.98952 A17 2.21160 0.00032 0.00124 0.00238 0.00221 2.21380 A18 2.08290 -0.00051 -0.00049 -0.00412 -0.00400 2.07890 A19 2.12030 0.00019 -0.00268 -0.00063 -0.00464 2.11566 A20 2.10686 0.00215 0.00017 0.01402 0.01345 2.12031 A21 1.14744 0.00076 -0.04791 0.01569 -0.03282 1.11462 A22 2.05561 -0.00233 0.00265 -0.01327 -0.00859 2.04702 A23 2.30080 -0.00091 -0.01727 -0.02005 -0.03883 2.26197 A24 1.82601 -0.00184 -0.05401 -0.01264 -0.06913 1.75688 A25 1.14744 0.00076 -0.04791 0.01569 -0.03282 1.11462 A26 2.10686 0.00215 0.00017 0.01402 0.01345 2.12031 A27 2.12030 0.00019 -0.00268 -0.00063 -0.00465 2.11566 A28 2.30080 -0.00091 -0.01727 -0.02005 -0.03883 2.26197 A29 2.05561 -0.00233 0.00265 -0.01327 -0.00859 2.04702 A30 1.82601 -0.00184 -0.05401 -0.01264 -0.06913 1.75688 D1 -1.34440 -0.00009 0.06256 0.01801 0.08035 -1.26405 D2 2.93979 -0.00032 0.06260 0.01373 0.07564 3.01542 D3 0.75026 0.00024 0.06186 0.01957 0.08189 0.83216 D4 0.65459 0.00015 0.06253 0.02229 0.08506 0.73965 D5 -1.34440 -0.00009 0.06256 0.01801 0.08035 -1.26405 D6 2.74926 0.00047 0.06182 0.02385 0.08660 2.83586 D7 2.74926 0.00047 0.06182 0.02385 0.08660 2.83586 D8 0.75026 0.00024 0.06186 0.01957 0.08189 0.83216 D9 -1.43926 0.00080 0.06112 0.02542 0.08815 -1.35111 D10 1.06080 0.00016 -0.06546 0.00270 -0.06288 0.99792 D11 -2.12480 0.00038 -0.07742 0.01007 -0.06682 -2.19162 D12 -0.92567 -0.00025 -0.06539 -0.00273 -0.06878 -0.99445 D13 2.17191 -0.00003 -0.07735 0.00464 -0.07271 2.09920 D14 -3.03174 -0.00030 -0.06524 -0.00297 -0.06949 -3.10123 D15 0.06584 -0.00008 -0.07720 0.00440 -0.07343 -0.00759 D16 -3.03174 -0.00030 -0.06524 -0.00297 -0.06949 -3.10123 D17 0.06584 -0.00008 -0.07720 0.00440 -0.07343 -0.00758 D18 -0.92567 -0.00025 -0.06539 -0.00273 -0.06878 -0.99445 D19 2.17191 -0.00003 -0.07735 0.00464 -0.07271 2.09920 D20 1.06080 0.00016 -0.06546 0.00270 -0.06288 0.99792 D21 -2.12480 0.00038 -0.07742 0.01007 -0.06682 -2.19162 D22 1.00545 0.00016 0.05590 0.00533 0.05954 1.06499 D23 0.08712 -0.00100 0.00803 -0.01568 -0.00903 0.07809 D24 -3.08605 -0.00060 0.01310 -0.01146 0.00065 -3.08540 D25 -2.18231 0.00041 0.04335 0.01321 0.05556 -2.12675 D26 -3.10064 -0.00076 -0.00452 -0.00780 -0.01301 -3.11365 D27 0.00938 -0.00036 0.00056 -0.00358 -0.00333 0.00606 D28 -3.08605 -0.00060 0.01310 -0.01146 0.00065 -3.08540 D29 0.08712 -0.00100 0.00803 -0.01568 -0.00903 0.07809 D30 1.00545 0.00016 0.05590 0.00533 0.05954 1.06499 D31 0.00938 -0.00036 0.00056 -0.00358 -0.00333 0.00605 D32 -3.10064 -0.00076 -0.00452 -0.00780 -0.01301 -3.11365 D33 -2.18230 0.00041 0.04335 0.01321 0.05556 -2.12675 D34 0.75345 0.00021 0.02991 0.01915 0.04621 0.79966 D35 -2.35771 -0.00022 0.02514 0.01489 0.03684 -2.32087 D36 -2.05530 0.00115 -0.07960 0.01144 -0.06559 -2.12088 D37 2.28295 0.00018 -0.03648 -0.00268 -0.04192 2.24103 D38 -2.05530 0.00115 -0.07960 0.01144 -0.06559 -2.12089 D39 2.28295 0.00018 -0.03648 -0.00268 -0.04192 2.24103 D40 0.75345 0.00021 0.02991 0.01915 0.04621 0.79966 D41 -2.35771 -0.00022 0.02514 0.01489 0.03684 -2.32087 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.165849 0.001800 NO RMS Displacement 0.048136 0.001200 NO Predicted change in Energy=-4.612159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875376 2.650050 2.616880 2 1 0 -0.971032 2.961648 3.131548 3 1 0 -1.882660 3.195555 1.674839 4 6 0 -1.796556 1.149472 2.295563 5 1 0 -1.075004 1.015367 1.491543 6 1 0 -2.748607 0.810396 1.897518 7 6 0 -1.366422 0.238945 3.428291 8 1 0 -1.286523 -0.798560 3.149979 9 6 0 -3.089168 3.109209 3.399841 10 1 0 -3.124545 4.172357 3.569321 11 6 0 -4.084056 2.359409 3.825158 12 1 0 -4.927386 2.788787 4.330174 13 1 0 -4.076313 1.296280 3.699590 14 6 0 -1.046581 0.599937 4.653151 15 1 0 -1.135786 1.616147 4.977852 16 1 0 -0.704253 -0.118006 5.372862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086192 0.000000 3 H 1.088609 1.734295 0.000000 4 C 1.536617 2.159709 2.139899 0.000000 5 H 2.139899 2.547240 2.332194 1.088609 0.000000 6 H 2.159709 3.051309 2.547241 1.086192 1.734294 7 C 2.594388 2.767219 3.476009 1.515634 2.106834 8 H 3.538905 3.773464 4.299345 2.187461 2.466876 9 C 1.515634 2.140154 2.106834 2.594388 3.476009 10 H 2.187461 2.509000 2.466877 3.538905 4.299346 11 C 2.534300 3.245721 3.188911 3.006038 4.038144 12 H 3.502769 4.137551 4.060372 4.077879 5.103303 13 H 2.801621 3.569159 3.538216 2.681443 3.736608 14 C 3.006038 2.810456 4.038144 2.534300 3.188911 15 H 2.681443 2.290492 3.736609 2.801621 3.538217 16 H 4.077879 3.818236 5.103303 3.502770 4.060372 6 7 8 9 10 6 H 0.000000 7 C 2.140154 0.000000 8 H 2.509001 1.077153 0.000000 9 C 2.767219 3.347698 4.310756 0.000000 10 H 3.773465 4.310756 5.316408 1.077153 0.000000 11 C 2.810456 3.469784 4.272567 1.316395 2.067098 12 H 3.818236 4.471639 5.245742 2.085003 2.396539 13 H 2.290491 2.921484 3.531764 2.085909 3.032269 14 C 3.245720 1.316395 2.067098 3.469783 4.272565 15 H 3.569158 2.085909 3.032269 2.921482 3.531760 16 H 4.137551 2.085003 2.396539 4.471638 5.245740 11 12 13 14 15 11 C 0.000000 12 H 1.072666 0.000000 13 H 1.070547 1.830175 0.000000 14 C 3.606601 4.467217 3.251684 0.000000 15 H 3.251682 4.021294 3.222262 1.070547 0.000000 16 H 4.467218 5.231777 4.021297 1.072666 1.830175 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 0.560215 1.000591 -0.525792 2 1 0 0.128147 0.936108 -1.520263 3 1 0 1.061405 1.966012 -0.482909 4 6 0 -0.560215 1.000591 0.525792 5 1 0 -1.061406 1.966013 0.482908 6 1 0 -0.128147 0.936109 1.520263 7 6 0 -1.632804 -0.058621 0.368404 8 1 0 -2.418810 0.001555 1.102456 9 6 0 1.632804 -0.058621 -0.368404 10 1 0 2.418808 0.001553 -1.102458 11 6 0 1.708334 -0.971027 0.577485 12 1 0 2.538462 -1.648196 0.631731 13 1 0 0.936431 -1.081130 1.311047 14 6 0 -1.708333 -0.971028 -0.577484 15 1 0 -0.936429 -1.081133 -1.311045 16 1 0 -2.538462 -1.648197 -0.631731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3842257 2.5249358 2.1546968 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4796059412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.687405835 A.U. after 11 cycles Convg = 0.2601D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351844 0.002049855 -0.000394180 2 1 -0.000168457 -0.000264477 0.000330394 3 1 0.000079155 -0.000425085 0.000197038 4 6 0.000842411 -0.001767303 -0.000805025 5 1 -0.000256331 0.000323040 0.000236068 6 1 -0.000140390 0.000086591 0.000424594 7 6 0.001368948 -0.000031774 -0.000279363 8 1 0.000038231 -0.000002680 0.000147519 9 6 -0.000812380 0.000352324 -0.001081177 10 1 -0.000126885 -0.000048380 0.000069206 11 6 0.003862794 0.001247218 -0.000337090 12 1 -0.000234902 -0.000905513 0.000918140 13 1 -0.002536872 -0.001227964 0.000362598 14 6 -0.002383453 -0.000395111 -0.003279215 15 1 0.001406404 0.000576815 0.002400903 16 1 -0.000586431 0.000432444 0.001089590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862794 RMS 0.001177464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001664766 RMS 0.000526180 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 Trust test= 1.26D+00 RLast= 4.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00103 0.00302 0.00971 0.01314 0.01642 Eigenvalues --- 0.01903 0.02770 0.03331 0.04012 0.04254 Eigenvalues --- 0.04722 0.04997 0.05439 0.05471 0.07058 Eigenvalues --- 0.09673 0.09878 0.10290 0.11026 0.12579 Eigenvalues --- 0.12639 0.14987 0.15981 0.16214 0.20886 Eigenvalues --- 0.20946 0.26461 0.26879 0.28180 0.35515 Eigenvalues --- 0.35834 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37474 0.38229 0.48767 Eigenvalues --- 0.51250 0.700201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95692105D-04. Quartic linear search produced a step of 0.50656. Iteration 1 RMS(Cart)= 0.02451822 RMS(Int)= 0.00034599 Iteration 2 RMS(Cart)= 0.00025418 RMS(Int)= 0.00026372 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05261 -0.00006 -0.00038 -0.00014 -0.00052 2.05209 R2 2.05717 -0.00038 0.00006 -0.00135 -0.00129 2.05589 R3 2.90379 0.00153 -0.00110 0.00632 0.00521 2.90900 R4 2.86413 0.00005 -0.00299 0.00090 -0.00194 2.86219 R5 2.05717 -0.00038 0.00006 -0.00135 -0.00129 2.05589 R6 2.05261 -0.00006 -0.00038 -0.00014 -0.00052 2.05209 R7 2.86413 0.00005 -0.00299 0.00090 -0.00194 2.86219 R8 2.03552 -0.00003 0.00060 -0.00026 0.00035 2.03587 R9 2.48763 -0.00030 -0.00212 -0.00070 -0.00266 2.48497 R10 2.03552 -0.00003 0.00060 -0.00026 0.00035 2.03587 R11 2.48763 -0.00030 -0.00212 -0.00070 -0.00266 2.48497 R12 2.02705 0.00025 0.00017 0.00097 0.00114 2.02818 R13 2.02304 0.00070 0.00010 0.00111 0.00123 2.02427 R14 6.14479 -0.00056 -0.00310 -0.09484 -0.09785 6.04694 R15 6.14479 -0.00056 -0.00310 -0.09484 -0.09785 6.04694 R16 6.08919 0.00095 0.07468 -0.12972 -0.05548 6.03371 R17 2.02304 0.00070 0.00010 0.00111 0.00123 2.02427 R18 2.02705 0.00025 0.00017 0.00097 0.00114 2.02818 A1 1.84611 0.00019 0.00169 0.00214 0.00377 1.84988 A2 1.91401 -0.00006 -0.00033 -0.00364 -0.00401 1.91001 A3 1.91250 -0.00037 0.00004 -0.00404 -0.00382 1.90868 A4 1.88466 -0.00029 0.00102 -0.00095 0.00041 1.88507 A5 1.86489 0.00038 0.00189 0.00512 0.00714 1.87203 A6 2.03191 0.00018 -0.00370 0.00180 -0.00248 2.02942 A7 1.88466 -0.00029 0.00102 -0.00095 0.00041 1.88507 A8 1.91401 -0.00006 -0.00033 -0.00364 -0.00401 1.91001 A9 2.03191 0.00018 -0.00370 0.00180 -0.00248 2.02942 A10 1.84611 0.00019 0.00169 0.00214 0.00377 1.84988 A11 1.86489 0.00038 0.00189 0.00512 0.00714 1.87203 A12 1.91250 -0.00037 0.00004 -0.00404 -0.00382 1.90868 A13 1.98952 0.00022 0.00083 0.00073 0.00172 1.99124 A14 2.21380 -0.00012 0.00112 0.00245 0.00317 2.21697 A15 2.07890 -0.00009 -0.00203 -0.00245 -0.00434 2.07456 A16 1.98952 0.00022 0.00083 0.00073 0.00172 1.99124 A17 2.21380 -0.00012 0.00112 0.00245 0.00317 2.21697 A18 2.07890 -0.00009 -0.00203 -0.00245 -0.00434 2.07456 A19 2.11566 0.00032 -0.00235 0.00255 0.00020 2.11586 A20 2.12031 0.00135 0.00681 0.00859 0.01507 2.13538 A21 1.11462 0.00083 -0.01662 0.03582 0.01913 1.13375 A22 2.04702 -0.00166 -0.00435 -0.01110 -0.01516 2.03186 A23 2.26197 -0.00065 -0.01967 -0.00902 -0.02898 2.23299 A24 1.75688 -0.00080 -0.03502 0.01688 -0.01865 1.73823 A25 1.11462 0.00083 -0.01662 0.03582 0.01913 1.13375 A26 2.12031 0.00135 0.00681 0.00859 0.01507 2.13538 A27 2.11566 0.00032 -0.00235 0.00255 0.00020 2.11586 A28 2.26197 -0.00065 -0.01967 -0.00902 -0.02898 2.23299 A29 2.04702 -0.00166 -0.00435 -0.01110 -0.01516 2.03186 A30 1.75688 -0.00080 -0.03502 0.01688 -0.01865 1.73823 D1 -1.26405 -0.00014 0.04070 -0.02675 0.01387 -1.25018 D2 3.01542 -0.00016 0.03832 -0.02687 0.01128 3.02671 D3 0.83216 0.00026 0.04148 -0.01963 0.02181 0.85397 D4 0.73965 -0.00011 0.04309 -0.02663 0.01646 0.75611 D5 -1.26405 -0.00014 0.04070 -0.02675 0.01387 -1.25018 D6 2.83586 0.00029 0.04387 -0.01952 0.02440 2.86026 D7 2.83586 0.00029 0.04387 -0.01952 0.02440 2.86026 D8 0.83216 0.00026 0.04148 -0.01963 0.02181 0.85397 D9 -1.35111 0.00068 0.04465 -0.01240 0.03234 -1.31878 D10 0.99792 0.00012 -0.03185 0.03279 0.00082 0.99873 D11 -2.19162 0.00041 -0.03385 0.05091 0.01703 -2.17460 D12 -0.99445 -0.00012 -0.03484 0.02958 -0.00547 -0.99991 D13 2.09920 0.00018 -0.03683 0.04770 0.01074 2.10994 D14 -3.10123 -0.00015 -0.03520 0.02576 -0.00980 -3.11103 D15 -0.00759 0.00015 -0.03720 0.04389 0.00641 -0.00118 D16 -3.10123 -0.00015 -0.03520 0.02576 -0.00980 -3.11103 D17 -0.00758 0.00015 -0.03720 0.04389 0.00641 -0.00117 D18 -0.99445 -0.00012 -0.03484 0.02958 -0.00547 -0.99991 D19 2.09920 0.00018 -0.03683 0.04770 0.01074 2.10994 D20 0.99792 0.00012 -0.03185 0.03279 0.00082 0.99873 D21 -2.19162 0.00041 -0.03385 0.05091 0.01703 -2.17460 D22 1.06499 0.00000 0.03016 -0.02323 0.00670 1.07169 D23 0.07809 -0.00060 -0.00458 -0.02177 -0.02670 0.05138 D24 -3.08540 -0.00050 0.00033 -0.01985 -0.01969 -3.10508 D25 -2.12675 0.00032 0.02814 -0.00419 0.02376 -2.10299 D26 -3.11365 -0.00028 -0.00659 -0.00273 -0.00965 -3.12329 D27 0.00606 -0.00018 -0.00169 -0.00081 -0.00263 0.00343 D28 -3.08540 -0.00050 0.00033 -0.01985 -0.01969 -3.10508 D29 0.07809 -0.00060 -0.00458 -0.02177 -0.02670 0.05138 D30 1.06499 0.00000 0.03016 -0.02323 0.00670 1.07169 D31 0.00605 -0.00018 -0.00169 -0.00081 -0.00263 0.00343 D32 -3.11365 -0.00028 -0.00659 -0.00273 -0.00965 -3.12329 D33 -2.12675 0.00032 0.02814 -0.00419 0.02376 -2.10299 D34 0.79966 0.00024 0.02341 0.00832 0.03123 0.83089 D35 -2.32087 0.00012 0.01866 0.00632 0.02437 -2.29650 D36 -2.12088 0.00102 -0.03323 0.04356 0.01089 -2.11000 D37 2.24103 -0.00013 -0.02124 0.01309 -0.00841 2.23263 D38 -2.12089 0.00102 -0.03322 0.04356 0.01089 -2.11000 D39 2.24103 -0.00013 -0.02124 0.01309 -0.00840 2.23263 D40 0.79966 0.00024 0.02341 0.00832 0.03123 0.83089 D41 -2.32087 0.00012 0.01866 0.00632 0.02437 -2.29650 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.115128 0.001800 NO RMS Displacement 0.024486 0.001200 NO Predicted change in Energy=-2.324139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873561 2.655455 2.598591 2 1 0 -0.968153 2.971057 3.108343 3 1 0 -1.891368 3.198084 1.655816 4 6 0 -1.784785 1.151892 2.280643 5 1 0 -1.055553 1.019026 1.484305 6 1 0 -2.733690 0.811237 1.877219 7 6 0 -1.371690 0.248062 3.423657 8 1 0 -1.292072 -0.792195 3.154994 9 6 0 -3.080804 3.101876 3.396907 10 1 0 -3.122867 4.163762 3.573769 11 6 0 -4.058197 2.344588 3.844585 12 1 0 -4.890239 2.766100 4.375562 13 1 0 -4.065056 1.281326 3.714596 14 6 0 -1.080696 0.610003 4.653908 15 1 0 -1.156359 1.625735 4.985619 16 1 0 -0.765176 -0.109013 5.385596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085918 0.000000 3 H 1.087928 1.736002 0.000000 4 C 1.539375 2.159013 2.142118 0.000000 5 H 2.142118 2.540780 2.340149 1.087928 0.000000 6 H 2.159014 3.049199 2.540780 1.085918 1.736002 7 C 2.593868 2.770734 3.478211 1.514608 2.110785 8 H 3.540339 3.777454 4.304534 2.187859 2.475412 9 C 1.514608 2.136277 2.110785 2.593868 3.478211 10 H 2.187859 2.506384 2.475412 3.540339 4.304534 11 C 2.534122 3.237729 3.195984 3.006134 4.042760 12 H 3.502887 4.126816 4.071468 4.078995 5.110426 13 H 2.817152 3.579601 3.554919 2.696777 3.755011 14 C 3.006134 2.824184 4.042760 2.534122 3.195984 15 H 2.696777 2.317213 3.755011 2.817152 3.554920 16 H 4.078995 3.835871 5.110426 3.502887 4.071469 6 7 8 9 10 6 H 0.000000 7 C 2.136277 0.000000 8 H 2.506385 1.077336 0.000000 9 C 2.770734 3.326566 4.292071 0.000000 10 H 3.777455 4.292070 5.299876 1.077336 0.000000 11 C 2.824183 3.433646 4.238677 1.314989 2.063390 12 H 3.835871 4.430217 5.205579 2.084362 2.391639 13 H 2.317212 2.899396 3.507432 2.093819 3.035785 14 C 3.237729 1.314989 2.063390 3.433645 4.238676 15 H 3.579600 2.093819 3.035785 2.899394 3.507429 16 H 4.126816 2.084362 2.391639 4.430217 5.205577 11 12 13 14 15 11 C 0.000000 12 H 1.073267 0.000000 13 H 1.071200 1.822733 0.000000 14 C 3.539676 4.386212 3.199904 0.000000 15 H 3.199902 3.951514 3.192904 1.071200 0.000000 16 H 4.386212 5.128605 3.951517 1.073267 1.822733 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 0.569539 1.016477 -0.517730 2 1 0 0.149226 0.957687 -1.517279 3 1 0 1.075279 1.978057 -0.461355 4 6 0 -0.569539 1.016477 0.517729 5 1 0 -1.075279 1.978057 0.461355 6 1 0 -0.149227 0.957687 1.517279 7 6 0 -1.625368 -0.056912 0.353115 8 1 0 -2.420784 -0.006153 1.077952 9 6 0 1.625368 -0.056912 -0.353115 10 1 0 2.420782 -0.006154 -1.077954 11 6 0 1.672936 -0.984662 0.577591 12 1 0 2.486647 -1.682808 0.626286 13 1 0 0.904491 -1.096197 1.315507 14 6 0 -1.672936 -0.984663 -0.577590 15 1 0 -0.904489 -1.096199 -1.315505 16 1 0 -2.486647 -1.682808 -0.626286 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3129655 2.5813548 2.1720212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8147616673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.687680104 A.U. after 10 cycles Convg = 0.7445D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124946 -0.000165433 -0.000368196 2 1 0.000138727 0.000108073 0.000242250 3 1 0.000034895 -0.000089712 0.000064765 4 6 0.000311018 0.000272603 -0.000086655 5 1 -0.000082821 0.000062112 0.000052384 6 1 -0.000245801 -0.000169745 0.000019493 7 6 0.000454705 -0.000759531 -0.001073454 8 1 -0.000119499 0.000142866 -0.000115240 9 6 0.000268207 0.001175902 -0.000693727 10 1 0.000186417 -0.000104322 -0.000048341 11 6 -0.000170294 -0.000268053 0.000180725 12 1 0.000014377 -0.000110945 0.000382300 13 1 -0.000500452 -0.000607197 0.000163077 14 6 -0.000039489 0.000147230 0.000332059 15 1 0.000158675 0.000410330 0.000672460 16 1 -0.000283720 -0.000044180 0.000276099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175902 RMS 0.000365346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001142830 RMS 0.000245018 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 Trust test= 1.18D+00 RLast= 1.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00104 0.00312 0.00982 0.01247 0.01635 Eigenvalues --- 0.01922 0.02717 0.03353 0.03920 0.04089 Eigenvalues --- 0.04700 0.05058 0.05472 0.05482 0.07072 Eigenvalues --- 0.09758 0.09866 0.10247 0.11051 0.12358 Eigenvalues --- 0.12545 0.14888 0.15992 0.16205 0.20896 Eigenvalues --- 0.20907 0.26474 0.26873 0.28379 0.35536 Eigenvalues --- 0.35756 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37289 0.37455 0.38306 0.48609 Eigenvalues --- 0.51209 0.723431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00231588D-05. Quartic linear search produced a step of 0.26348. Iteration 1 RMS(Cart)= 0.01193410 RMS(Int)= 0.00009311 Iteration 2 RMS(Cart)= 0.00009587 RMS(Int)= 0.00006567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05209 0.00026 -0.00014 0.00078 0.00064 2.05273 R2 2.05589 -0.00010 -0.00034 -0.00031 -0.00065 2.05524 R3 2.90900 0.00009 0.00137 -0.00010 0.00123 2.91022 R4 2.86219 0.00015 -0.00051 0.00040 -0.00006 2.86213 R5 2.05589 -0.00010 -0.00034 -0.00031 -0.00065 2.05524 R6 2.05209 0.00026 -0.00014 0.00078 0.00064 2.05273 R7 2.86219 0.00015 -0.00051 0.00040 -0.00006 2.86213 R8 2.03587 -0.00012 0.00009 -0.00031 -0.00022 2.03565 R9 2.48497 0.00114 -0.00070 0.00151 0.00089 2.48586 R10 2.03587 -0.00012 0.00009 -0.00031 -0.00022 2.03565 R11 2.48497 0.00114 -0.00070 0.00151 0.00089 2.48586 R12 2.02818 0.00013 0.00030 0.00020 0.00050 2.02868 R13 2.02427 0.00049 0.00032 0.00085 0.00121 2.02548 R14 6.04694 0.00000 -0.02578 -0.02841 -0.05420 5.99274 R15 6.04694 0.00000 -0.02578 -0.02841 -0.05420 5.99274 R16 6.03371 0.00015 -0.01462 -0.05483 -0.06954 5.96418 R17 2.02427 0.00049 0.00032 0.00085 0.00121 2.02548 R18 2.02818 0.00013 0.00030 0.00020 0.00050 2.02868 A1 1.84988 0.00005 0.00099 -0.00012 0.00087 1.85075 A2 1.91001 0.00006 -0.00106 0.00065 -0.00043 1.90958 A3 1.90868 -0.00027 -0.00101 -0.00137 -0.00233 1.90635 A4 1.88507 -0.00018 0.00011 -0.00078 -0.00058 1.88449 A5 1.87203 0.00006 0.00188 -0.00053 0.00137 1.87340 A6 2.02942 0.00026 -0.00065 0.00195 0.00118 2.03060 A7 1.88507 -0.00018 0.00011 -0.00078 -0.00058 1.88449 A8 1.91001 0.00006 -0.00106 0.00065 -0.00043 1.90958 A9 2.02942 0.00026 -0.00065 0.00195 0.00118 2.03060 A10 1.84988 0.00005 0.00099 -0.00012 0.00087 1.85075 A11 1.87203 0.00006 0.00188 -0.00053 0.00137 1.87340 A12 1.90868 -0.00027 -0.00101 -0.00137 -0.00233 1.90635 A13 1.99124 -0.00006 0.00045 -0.00148 -0.00106 1.99018 A14 2.21697 -0.00022 0.00083 0.00045 0.00129 2.21826 A15 2.07456 0.00029 -0.00114 0.00117 -0.00001 2.07454 A16 1.99124 -0.00006 0.00045 -0.00148 -0.00106 1.99018 A17 2.21697 -0.00022 0.00083 0.00045 0.00129 2.21826 A18 2.07456 0.00029 -0.00114 0.00117 -0.00001 2.07454 A19 2.11586 0.00008 0.00005 0.00009 0.00024 2.11609 A20 2.13538 0.00020 0.00397 0.00001 0.00394 2.13932 A21 1.13375 0.00027 0.00504 0.01302 0.01806 1.15181 A22 2.03186 -0.00028 -0.00399 -0.00011 -0.00418 2.02768 A23 2.23299 -0.00026 -0.00764 0.00046 -0.00726 2.22573 A24 1.73823 -0.00007 -0.00491 0.01263 0.00768 1.74590 A25 1.13375 0.00027 0.00504 0.01302 0.01806 1.15181 A26 2.13538 0.00020 0.00397 0.00001 0.00394 2.13932 A27 2.11586 0.00008 0.00005 0.00009 0.00024 2.11609 A28 2.23299 -0.00026 -0.00764 0.00046 -0.00726 2.22573 A29 2.03186 -0.00028 -0.00399 -0.00011 -0.00418 2.02768 A30 1.73823 -0.00007 -0.00491 0.01263 0.00768 1.74591 D1 -1.25018 -0.00002 0.00365 -0.01041 -0.00678 -1.25696 D2 3.02671 -0.00002 0.00297 -0.01019 -0.00726 3.01945 D3 0.85397 0.00010 0.00575 -0.01039 -0.00465 0.84932 D4 0.75611 -0.00003 0.00434 -0.01062 -0.00629 0.74982 D5 -1.25018 -0.00002 0.00365 -0.01041 -0.00678 -1.25696 D6 2.86026 0.00009 0.00643 -0.01060 -0.00417 2.85609 D7 2.86026 0.00009 0.00643 -0.01060 -0.00417 2.85609 D8 0.85397 0.00010 0.00575 -0.01039 -0.00465 0.84932 D9 -1.31878 0.00021 0.00852 -0.01058 -0.00204 -1.32082 D10 0.99873 -0.00002 0.00021 0.01187 0.01204 1.01078 D11 -2.17460 0.00011 0.00449 0.01713 0.02160 -2.15300 D12 -0.99991 0.00002 -0.00144 0.01298 0.01148 -0.98844 D13 2.10994 0.00015 0.00283 0.01824 0.02103 2.13097 D14 -3.11103 0.00003 -0.00258 0.01310 0.01041 -3.10062 D15 -0.00118 0.00017 0.00169 0.01836 0.01996 0.01879 D16 -3.11103 0.00003 -0.00258 0.01310 0.01041 -3.10062 D17 -0.00117 0.00017 0.00169 0.01836 0.01996 0.01879 D18 -0.99991 0.00002 -0.00144 0.01298 0.01148 -0.98844 D19 2.10994 0.00015 0.00283 0.01824 0.02103 2.13098 D20 0.99873 -0.00002 0.00021 0.01187 0.01204 1.01078 D21 -2.17460 0.00011 0.00449 0.01713 0.02160 -2.15300 D22 1.07169 0.00003 0.00177 -0.01174 -0.01011 1.06158 D23 0.05138 -0.00013 -0.00704 -0.00388 -0.01101 0.04038 D24 -3.10508 -0.00018 -0.00519 -0.00565 -0.01088 -3.11596 D25 -2.10299 0.00017 0.00626 -0.00631 -0.00016 -2.10315 D26 -3.12329 0.00001 -0.00254 0.00156 -0.00105 -3.12435 D27 0.00343 -0.00005 -0.00069 -0.00021 -0.00093 0.00250 D28 -3.10508 -0.00018 -0.00519 -0.00565 -0.01088 -3.11597 D29 0.05138 -0.00013 -0.00704 -0.00388 -0.01101 0.04038 D30 1.07169 0.00003 0.00177 -0.01175 -0.01011 1.06158 D31 0.00343 -0.00005 -0.00069 -0.00021 -0.00093 0.00250 D32 -3.12329 0.00001 -0.00254 0.00156 -0.00105 -3.12435 D33 -2.10299 0.00017 0.00626 -0.00631 -0.00016 -2.10314 D34 0.83089 0.00011 0.00823 -0.00243 0.00570 0.83660 D35 -2.29650 0.00017 0.00642 -0.00074 0.00555 -2.29094 D36 -2.11000 0.00038 0.00287 0.01822 0.02100 -2.08900 D37 2.23263 0.00004 -0.00221 0.00967 0.00758 2.24021 D38 -2.11000 0.00038 0.00287 0.01822 0.02100 -2.08900 D39 2.23263 0.00004 -0.00221 0.00967 0.00758 2.24020 D40 0.83089 0.00011 0.00823 -0.00243 0.00570 0.83660 D41 -2.29650 0.00017 0.00642 -0.00074 0.00555 -2.29094 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.044266 0.001800 NO RMS Displacement 0.011909 0.001200 NO Predicted change in Energy=-2.823446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873066 2.656939 2.593275 2 1 0 -0.969588 2.973463 3.106592 3 1 0 -1.888170 3.198297 1.650117 4 6 0 -1.781355 1.152669 2.276361 5 1 0 -1.054029 1.021532 1.478461 6 1 0 -2.731097 0.809498 1.876139 7 6 0 -1.365901 0.249214 3.418774 8 1 0 -1.275136 -0.789002 3.146249 9 6 0 -3.081560 3.103623 3.389487 10 1 0 -3.128814 4.166899 3.555650 11 6 0 -4.049490 2.344459 3.855555 12 1 0 -4.878560 2.765879 4.391765 13 1 0 -4.054803 1.279105 3.737955 14 6 0 -1.094380 0.607265 4.655104 15 1 0 -1.179783 1.620369 4.994461 16 1 0 -0.784534 -0.113215 5.388164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086257 0.000000 3 H 1.087586 1.736566 0.000000 4 C 1.540024 2.159523 2.142005 0.000000 5 H 2.142005 2.543221 2.337426 1.087586 0.000000 6 H 2.159523 3.049537 2.543221 1.086257 1.736566 7 C 2.595343 2.770570 3.478218 1.514576 2.111528 8 H 3.540877 3.775059 4.302647 2.187017 2.471525 9 C 1.514576 2.134807 2.111529 2.595343 3.478218 10 H 2.187017 2.507628 2.471526 3.540877 4.302647 11 C 2.535314 3.231469 3.203795 3.009760 4.046418 12 H 3.504202 4.120052 4.079958 4.082899 5.114403 13 H 2.822888 3.576035 3.568846 2.705699 3.765143 14 C 3.009760 2.830610 4.046418 2.535314 3.203795 15 H 2.705699 2.332186 3.765143 2.822888 3.568847 16 H 4.082899 3.842837 5.114403 3.504202 4.079958 6 7 8 9 10 6 H 0.000000 7 C 2.134807 0.000000 8 H 2.507629 1.077218 0.000000 9 C 2.770570 3.330465 4.298239 0.000000 10 H 3.775060 4.298238 5.307040 1.077218 0.000000 11 C 2.830610 3.432562 4.244847 1.315461 2.063705 12 H 3.842837 4.429344 5.212787 2.085148 2.392396 13 H 2.332185 2.897024 3.514787 2.097021 3.038099 14 C 3.231469 1.315461 2.063705 3.432561 4.244845 15 H 3.576034 2.097021 3.038099 2.897022 3.514785 16 H 4.120052 2.085148 2.392396 4.429344 5.212786 11 12 13 14 15 11 C 0.000000 12 H 1.073533 0.000000 13 H 1.071838 1.821137 0.000000 14 C 3.519914 4.364514 3.171221 0.000000 15 H 3.171219 3.918723 3.156107 1.071838 0.000000 16 H 4.364515 5.103239 3.918725 1.073533 1.821137 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 0.573043 1.020614 -0.514335 2 1 0 0.158648 0.958082 -1.516493 3 1 0 1.075837 1.983269 -0.456579 4 6 0 -0.573043 1.020614 0.514335 5 1 0 -1.075837 1.983269 0.456579 6 1 0 -0.158648 0.958082 1.516493 7 6 0 -1.629384 -0.051279 0.343665 8 1 0 -2.433416 0.007531 1.058140 9 6 0 1.629384 -0.051279 -0.343665 10 1 0 2.433414 0.007530 -1.058141 11 6 0 1.663506 -0.992559 0.574629 12 1 0 2.474454 -1.694357 0.622768 13 1 0 0.888123 -1.115171 1.304413 14 6 0 -1.663505 -0.992560 -0.574629 15 1 0 -0.888122 -1.115173 -1.304411 16 1 0 -2.474453 -1.694357 -0.622768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2974996 2.5930754 2.1685253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7864918767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.687712355 A.U. after 10 cycles Convg = 0.5036D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129516 -0.000500726 -0.000239451 2 1 0.000077955 0.000041696 0.000069240 3 1 0.000023988 0.000060677 -0.000039191 4 6 0.000175341 0.000527120 0.000127432 5 1 0.000018362 -0.000036283 -0.000064337 6 1 -0.000096372 -0.000052304 -0.000024221 7 6 -0.000003309 -0.000357240 -0.000290859 8 1 -0.000045898 0.000046460 -0.000038348 9 6 0.000140689 0.000436364 -0.000044968 10 1 0.000066316 -0.000034699 -0.000011567 11 6 -0.000475565 -0.000331026 0.000013369 12 1 0.000091913 0.000138199 0.000075270 13 1 0.000099773 -0.000110122 0.000063973 14 6 0.000284269 0.000220851 0.000454215 15 1 -0.000132611 0.000091197 0.000016350 16 1 -0.000095336 -0.000140165 -0.000066909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527120 RMS 0.000199635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000406957 RMS 0.000089456 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 Trust test= 1.14D+00 RLast= 1.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00303 0.00975 0.01264 0.01631 Eigenvalues --- 0.01923 0.02770 0.03349 0.03747 0.04097 Eigenvalues --- 0.04699 0.05076 0.05381 0.05482 0.06923 Eigenvalues --- 0.09759 0.09870 0.10235 0.11076 0.12548 Eigenvalues --- 0.13208 0.14887 0.15996 0.16138 0.20799 Eigenvalues --- 0.21021 0.26575 0.26928 0.28725 0.35471 Eigenvalues --- 0.35564 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37247 0.37282 0.37485 0.37926 0.48623 Eigenvalues --- 0.51175 0.697111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50562824D-06. Quartic linear search produced a step of 0.18767. Iteration 1 RMS(Cart)= 0.00435023 RMS(Int)= 0.00001678 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05273 0.00011 0.00012 0.00020 0.00032 2.05305 R2 2.05524 0.00006 -0.00012 0.00017 0.00005 2.05529 R3 2.91022 -0.00030 0.00023 -0.00100 -0.00078 2.90944 R4 2.86213 0.00012 -0.00001 0.00044 0.00043 2.86256 R5 2.05524 0.00006 -0.00012 0.00017 0.00005 2.05529 R6 2.05273 0.00011 0.00012 0.00020 0.00032 2.05305 R7 2.86213 0.00012 -0.00001 0.00044 0.00043 2.86256 R8 2.03565 -0.00004 -0.00004 -0.00007 -0.00011 2.03553 R9 2.48586 0.00041 0.00017 0.00027 0.00046 2.48632 R10 2.03565 -0.00004 -0.00004 -0.00007 -0.00011 2.03553 R11 2.48586 0.00041 0.00017 0.00027 0.00046 2.48632 R12 2.02868 0.00002 0.00009 -0.00002 0.00008 2.02876 R13 2.02548 0.00010 0.00023 0.00000 0.00024 2.02572 R14 5.99274 0.00004 -0.01017 -0.00780 -0.01797 5.97476 R15 5.99274 0.00004 -0.01017 -0.00780 -0.01797 5.97477 R16 5.96418 -0.00005 -0.01305 -0.01615 -0.02922 5.93496 R17 2.02548 0.00010 0.00023 0.00000 0.00024 2.02572 R18 2.02868 0.00002 0.00009 -0.00002 0.00008 2.02876 A1 1.85075 0.00000 0.00016 -0.00030 -0.00014 1.85061 A2 1.90958 -0.00001 -0.00008 -0.00032 -0.00040 1.90918 A3 1.90635 -0.00008 -0.00044 -0.00044 -0.00087 1.90548 A4 1.88449 -0.00002 -0.00011 0.00020 0.00011 1.88460 A5 1.87340 -0.00001 0.00026 -0.00004 0.00023 1.87363 A6 2.03060 0.00011 0.00022 0.00082 0.00101 2.03161 A7 1.88449 -0.00002 -0.00011 0.00020 0.00011 1.88460 A8 1.90958 -0.00001 -0.00008 -0.00032 -0.00040 1.90918 A9 2.03060 0.00011 0.00022 0.00082 0.00101 2.03161 A10 1.85075 0.00000 0.00016 -0.00030 -0.00014 1.85061 A11 1.87340 -0.00001 0.00026 -0.00004 0.00023 1.87363 A12 1.90635 -0.00008 -0.00044 -0.00044 -0.00087 1.90548 A13 1.99018 -0.00002 -0.00020 -0.00031 -0.00051 1.98967 A14 2.21826 -0.00009 0.00024 0.00008 0.00033 2.21858 A15 2.07454 0.00010 0.00000 0.00022 0.00022 2.07476 A16 1.99018 -0.00002 -0.00020 -0.00031 -0.00051 1.98967 A17 2.21826 -0.00009 0.00024 0.00008 0.00033 2.21858 A18 2.07454 0.00010 0.00000 0.00022 0.00022 2.07476 A19 2.11609 -0.00006 0.00004 -0.00064 -0.00059 2.11550 A20 2.13932 -0.00005 0.00074 -0.00057 0.00017 2.13949 A21 1.15181 0.00003 0.00339 0.00281 0.00620 1.15800 A22 2.02768 0.00011 -0.00078 0.00119 0.00040 2.02808 A23 2.22573 -0.00007 -0.00136 0.00018 -0.00119 2.22453 A24 1.74590 0.00005 0.00144 0.00400 0.00542 1.75133 A25 1.15181 0.00003 0.00339 0.00281 0.00620 1.15801 A26 2.13932 -0.00005 0.00074 -0.00057 0.00017 2.13949 A27 2.11609 -0.00006 0.00004 -0.00064 -0.00059 2.11550 A28 2.22573 -0.00007 -0.00136 0.00018 -0.00119 2.22453 A29 2.02768 0.00011 -0.00078 0.00119 0.00040 2.02808 A30 1.74591 0.00005 0.00144 0.00400 0.00542 1.75133 D1 -1.25696 -0.00001 -0.00127 -0.00182 -0.00310 -1.26006 D2 3.01945 0.00000 -0.00136 -0.00141 -0.00278 3.01667 D3 0.84932 0.00004 -0.00087 -0.00117 -0.00204 0.84728 D4 0.74982 -0.00002 -0.00118 -0.00223 -0.00341 0.74641 D5 -1.25696 -0.00001 -0.00127 -0.00182 -0.00310 -1.26006 D6 2.85609 0.00002 -0.00078 -0.00158 -0.00236 2.85374 D7 2.85609 0.00002 -0.00078 -0.00158 -0.00236 2.85374 D8 0.84932 0.00004 -0.00087 -0.00117 -0.00204 0.84728 D9 -1.32082 0.00007 -0.00038 -0.00093 -0.00130 -1.32211 D10 1.01078 -0.00001 0.00226 0.00301 0.00526 1.01604 D11 -2.15300 0.00001 0.00405 0.00295 0.00701 -2.14599 D12 -0.98844 0.00004 0.00215 0.00361 0.00575 -0.98269 D13 2.13097 0.00005 0.00395 0.00355 0.00750 2.13847 D14 -3.10062 -0.00001 0.00195 0.00283 0.00477 -3.09586 D15 0.01879 0.00001 0.00375 0.00278 0.00651 0.02530 D16 -3.10062 -0.00001 0.00195 0.00283 0.00477 -3.09586 D17 0.01879 0.00001 0.00375 0.00278 0.00651 0.02530 D18 -0.98844 0.00004 0.00215 0.00361 0.00575 -0.98269 D19 2.13098 0.00005 0.00395 0.00355 0.00750 2.13847 D20 1.01078 -0.00001 0.00226 0.00301 0.00526 1.01604 D21 -2.15300 0.00001 0.00405 0.00295 0.00701 -2.14599 D22 1.06158 0.00002 -0.00190 -0.00199 -0.00392 1.05766 D23 0.04038 0.00002 -0.00207 0.00119 -0.00089 0.03949 D24 -3.11596 -0.00003 -0.00204 -0.00044 -0.00249 -3.11846 D25 -2.10315 0.00004 -0.00003 -0.00205 -0.00211 -2.10525 D26 -3.12435 0.00004 -0.00020 0.00113 0.00093 -3.12342 D27 0.00250 -0.00001 -0.00017 -0.00050 -0.00068 0.00181 D28 -3.11597 -0.00003 -0.00204 -0.00044 -0.00249 -3.11846 D29 0.04038 0.00002 -0.00207 0.00119 -0.00089 0.03949 D30 1.06158 0.00002 -0.00190 -0.00199 -0.00392 1.05766 D31 0.00250 -0.00001 -0.00017 -0.00050 -0.00068 0.00181 D32 -3.12435 0.00004 -0.00020 0.00113 0.00093 -3.12342 D33 -2.10314 0.00004 -0.00003 -0.00205 -0.00211 -2.10525 D34 0.83660 0.00003 0.00107 -0.00164 -0.00059 0.83601 D35 -2.29094 0.00008 0.00104 -0.00007 0.00095 -2.29000 D36 -2.08900 0.00005 0.00394 0.00430 0.00822 -2.08079 D37 2.24021 0.00010 0.00142 0.00332 0.00475 2.24495 D38 -2.08900 0.00005 0.00394 0.00430 0.00822 -2.08079 D39 2.24020 0.00010 0.00142 0.00332 0.00475 2.24495 D40 0.83660 0.00003 0.00107 -0.00164 -0.00059 0.83601 D41 -2.29094 0.00008 0.00104 -0.00007 0.00095 -2.29000 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.017915 0.001800 NO RMS Displacement 0.004345 0.001200 NO Predicted change in Energy=-2.629776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873252 2.657017 2.591840 2 1 0 -0.970451 2.973820 3.106537 3 1 0 -1.886867 3.198257 1.648563 4 6 0 -1.780247 1.153121 2.275544 5 1 0 -1.053941 1.022373 1.476617 6 1 0 -2.730377 0.809058 1.876545 7 6 0 -1.363462 0.249156 3.417366 8 1 0 -1.267758 -0.787959 3.142586 9 6 0 -3.082399 3.104602 3.386983 10 1 0 -3.131558 4.168525 3.547983 11 6 0 -4.047637 2.345309 3.859065 12 1 0 -4.875917 2.767915 4.395646 13 1 0 -4.050466 1.279176 3.747433 14 6 0 -1.097940 0.605432 4.655767 15 1 0 -1.189263 1.617337 4.997555 16 1 0 -0.788730 -0.116145 5.388078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086428 0.000000 3 H 1.087612 1.736629 0.000000 4 C 1.539609 2.158996 2.141741 0.000000 5 H 2.141741 2.543964 2.336194 1.087612 0.000000 6 H 2.158996 3.049002 2.543964 1.086428 1.736629 7 C 2.595992 2.770355 3.478479 1.514801 2.111912 8 H 3.540876 3.773681 4.301781 2.186824 2.469508 9 C 1.514801 2.134497 2.111912 2.595992 3.478479 10 H 2.186824 2.508501 2.469509 3.540876 4.301781 11 C 2.535936 3.229612 3.206675 3.011628 4.048263 12 H 3.504570 4.117871 4.082411 4.084796 5.116165 13 H 2.823846 3.573382 3.573415 2.708550 3.768516 14 C 3.011628 2.832954 4.048263 2.535936 3.206676 15 H 2.708549 2.337493 3.768516 2.823845 3.573415 16 H 4.084796 3.845300 5.116165 3.504570 4.082412 6 7 8 9 10 6 H 0.000000 7 C 2.134497 0.000000 8 H 2.508502 1.077158 0.000000 9 C 2.770355 3.333053 4.301707 0.000000 10 H 3.773681 4.301707 5.310822 1.077158 0.000000 11 C 2.832954 3.434203 4.249522 1.315702 2.063999 12 H 3.845300 4.431537 5.218545 2.085058 2.392286 13 H 2.337492 2.896528 3.518856 2.097442 3.038505 14 C 3.229612 1.315702 2.063999 3.434202 4.249520 15 H 3.573381 2.097441 3.038505 2.896526 3.518854 16 H 4.117871 2.085058 2.392286 4.431536 5.218543 11 12 13 14 15 11 C 0.000000 12 H 1.073575 0.000000 13 H 1.071965 1.821509 0.000000 14 C 3.516051 4.360860 3.161710 0.000000 15 H 3.161709 3.908650 3.140643 1.071965 0.000000 16 H 4.360861 5.099786 3.908652 1.073575 1.821509 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 0.573972 1.021620 -0.512986 2 1 0 0.161289 0.957649 -1.515945 3 1 0 1.075635 1.984909 -0.455478 4 6 0 -0.573973 1.021620 0.512986 5 1 0 -1.075635 1.984909 0.455478 6 1 0 -0.161290 0.957649 1.515945 7 6 0 -1.631315 -0.049356 0.340766 8 1 0 -2.438433 0.013555 1.051310 9 6 0 1.631315 -0.049356 -0.340767 10 1 0 2.438432 0.013555 -1.051311 11 6 0 1.661888 -0.995106 0.573396 12 1 0 2.473099 -1.696694 0.621076 13 1 0 0.882841 -1.122362 1.298656 14 6 0 -1.661887 -0.995107 -0.573396 15 1 0 -0.882839 -1.122364 -1.298654 16 1 0 -2.473099 -1.696695 -0.621076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2951507 2.5946519 2.1658131 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7566159412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.687715570 A.U. after 9 cycles Convg = 0.4243D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009896 -0.000206625 -0.000027299 2 1 0.000032278 0.000041981 0.000018379 3 1 -0.000016146 0.000038315 -0.000005266 4 6 -0.000007119 0.000196825 0.000068895 5 1 0.000021290 -0.000035352 -0.000007309 6 1 -0.000029123 -0.000040164 -0.000026093 7 6 -0.000038468 -0.000080440 -0.000106192 8 1 -0.000017509 0.000005161 -0.000009272 9 6 0.000086307 0.000107994 -0.000010753 10 1 0.000019734 -0.000003879 0.000003833 11 6 -0.000217740 -0.000175809 -0.000018667 12 1 0.000052199 0.000084759 0.000003225 13 1 0.000094611 -0.000004013 0.000025831 14 6 0.000142908 0.000132719 0.000201554 15 1 -0.000086615 0.000008606 -0.000045330 16 1 -0.000026711 -0.000070077 -0.000065535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217740 RMS 0.000083241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115869 RMS 0.000031150 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 Trust test= 1.22D+00 RLast= 4.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00295 0.00972 0.01266 0.01631 Eigenvalues --- 0.01879 0.02794 0.03345 0.03789 0.04094 Eigenvalues --- 0.04775 0.05079 0.05197 0.05475 0.07053 Eigenvalues --- 0.09758 0.09875 0.10169 0.11041 0.12554 Eigenvalues --- 0.12674 0.14901 0.15997 0.16207 0.20761 Eigenvalues --- 0.21115 0.26441 0.26947 0.28026 0.35436 Eigenvalues --- 0.35686 0.37066 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37279 0.37503 0.37826 0.48642 Eigenvalues --- 0.51164 0.672871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.57309725D-07. Quartic linear search produced a step of 0.30856. Iteration 1 RMS(Cart)= 0.00153992 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05305 0.00005 0.00010 0.00009 0.00019 2.05324 R2 2.05529 0.00002 0.00001 0.00003 0.00005 2.05534 R3 2.90944 -0.00011 -0.00024 -0.00024 -0.00049 2.90895 R4 2.86256 -0.00001 0.00013 -0.00013 0.00000 2.86256 R5 2.05529 0.00002 0.00001 0.00003 0.00005 2.05534 R6 2.05305 0.00005 0.00010 0.00009 0.00019 2.05324 R7 2.86256 -0.00001 0.00013 -0.00013 0.00000 2.86256 R8 2.03553 0.00000 -0.00003 0.00000 -0.00003 2.03550 R9 2.48632 0.00012 0.00014 0.00007 0.00022 2.48654 R10 2.03553 0.00000 -0.00003 0.00000 -0.00003 2.03550 R11 2.48632 0.00012 0.00014 0.00007 0.00022 2.48654 R12 2.02876 -0.00001 0.00002 -0.00003 -0.00001 2.02876 R13 2.02572 0.00000 0.00007 -0.00006 0.00002 2.02574 R14 5.97476 0.00000 -0.00555 -0.00193 -0.00748 5.96729 R15 5.97477 0.00000 -0.00555 -0.00193 -0.00748 5.96729 R16 5.93496 -0.00003 -0.00902 -0.00350 -0.01252 5.92243 R17 2.02572 0.00000 0.00007 -0.00006 0.00002 2.02574 R18 2.02876 -0.00001 0.00002 -0.00003 -0.00001 2.02876 A1 1.85061 -0.00001 -0.00004 -0.00008 -0.00012 1.85048 A2 1.90918 0.00002 -0.00012 0.00041 0.00029 1.90947 A3 1.90548 -0.00002 -0.00027 0.00010 -0.00016 1.90531 A4 1.88460 0.00002 0.00003 0.00009 0.00012 1.88472 A5 1.87363 -0.00003 0.00007 -0.00044 -0.00037 1.87325 A6 2.03161 0.00002 0.00031 -0.00010 0.00021 2.03182 A7 1.88460 0.00002 0.00003 0.00009 0.00012 1.88472 A8 1.90918 0.00002 -0.00012 0.00041 0.00029 1.90947 A9 2.03161 0.00002 0.00031 -0.00010 0.00021 2.03182 A10 1.85061 -0.00001 -0.00004 -0.00008 -0.00012 1.85048 A11 1.87363 -0.00003 0.00007 -0.00044 -0.00037 1.87325 A12 1.90548 -0.00002 -0.00027 0.00010 -0.00016 1.90531 A13 1.98967 0.00000 -0.00016 0.00001 -0.00015 1.98952 A14 2.21858 -0.00002 0.00010 -0.00010 0.00000 2.21858 A15 2.07476 0.00003 0.00007 0.00009 0.00016 2.07492 A16 1.98967 0.00000 -0.00016 0.00001 -0.00015 1.98952 A17 2.21858 -0.00002 0.00010 -0.00010 0.00000 2.21858 A18 2.07476 0.00003 0.00007 0.00009 0.00016 2.07492 A19 2.11550 -0.00005 -0.00018 -0.00036 -0.00054 2.11496 A20 2.13949 -0.00003 0.00005 -0.00020 -0.00015 2.13934 A21 1.15800 -0.00002 0.00191 0.00010 0.00201 1.16001 A22 2.02808 0.00008 0.00012 0.00055 0.00068 2.02876 A23 2.22453 -0.00001 -0.00037 0.00005 -0.00032 2.22422 A24 1.75133 0.00002 0.00167 0.00078 0.00245 1.75378 A25 1.15801 -0.00002 0.00191 0.00010 0.00201 1.16001 A26 2.13949 -0.00003 0.00005 -0.00020 -0.00015 2.13934 A27 2.11550 -0.00005 -0.00018 -0.00036 -0.00054 2.11496 A28 2.22453 -0.00001 -0.00037 0.00005 -0.00032 2.22422 A29 2.02808 0.00008 0.00012 0.00055 0.00068 2.02876 A30 1.75133 0.00002 0.00167 0.00078 0.00245 1.75378 D1 -1.26006 0.00001 -0.00096 0.00059 -0.00037 -1.26043 D2 3.01667 0.00000 -0.00086 0.00042 -0.00044 3.01623 D3 0.84728 -0.00001 -0.00063 0.00001 -0.00062 0.84666 D4 0.74641 0.00002 -0.00105 0.00075 -0.00030 0.74611 D5 -1.26006 0.00001 -0.00096 0.00059 -0.00037 -1.26043 D6 2.85374 0.00000 -0.00073 0.00018 -0.00055 2.85319 D7 2.85374 0.00000 -0.00073 0.00018 -0.00055 2.85319 D8 0.84728 -0.00001 -0.00063 0.00001 -0.00062 0.84666 D9 -1.32211 -0.00001 -0.00040 -0.00040 -0.00080 -1.32291 D10 1.01604 -0.00002 0.00162 -0.00006 0.00156 1.01760 D11 -2.14599 -0.00002 0.00216 -0.00028 0.00188 -2.14411 D12 -0.98269 0.00002 0.00177 0.00021 0.00198 -0.98071 D13 2.13847 0.00001 0.00231 -0.00001 0.00230 2.14077 D14 -3.09586 0.00000 0.00147 0.00050 0.00197 -3.09389 D15 0.02530 0.00000 0.00201 0.00028 0.00229 0.02759 D16 -3.09586 0.00000 0.00147 0.00050 0.00197 -3.09389 D17 0.02530 0.00000 0.00201 0.00028 0.00229 0.02759 D18 -0.98269 0.00002 0.00177 0.00021 0.00198 -0.98071 D19 2.13847 0.00001 0.00231 -0.00001 0.00230 2.14077 D20 1.01604 -0.00002 0.00162 -0.00006 0.00156 1.01760 D21 -2.14599 -0.00002 0.00216 -0.00028 0.00188 -2.14411 D22 1.05766 0.00001 -0.00121 -0.00006 -0.00127 1.05639 D23 0.03949 0.00003 -0.00027 0.00091 0.00063 0.04012 D24 -3.11846 0.00000 -0.00077 0.00010 -0.00067 -3.11913 D25 -2.10525 0.00001 -0.00065 -0.00029 -0.00094 -2.10619 D26 -3.12342 0.00002 0.00029 0.00068 0.00096 -3.12246 D27 0.00181 -0.00001 -0.00021 -0.00013 -0.00034 0.00147 D28 -3.11846 0.00000 -0.00077 0.00010 -0.00067 -3.11913 D29 0.03949 0.00003 -0.00027 0.00091 0.00063 0.04012 D30 1.05766 0.00001 -0.00121 -0.00006 -0.00127 1.05639 D31 0.00181 -0.00001 -0.00021 -0.00013 -0.00034 0.00147 D32 -3.12342 0.00002 0.00029 0.00068 0.00096 -3.12246 D33 -2.10525 0.00001 -0.00065 -0.00029 -0.00094 -2.10619 D34 0.83601 -0.00001 -0.00018 -0.00076 -0.00094 0.83506 D35 -2.29000 0.00002 0.00029 0.00002 0.00031 -2.28969 D36 -2.08079 -0.00002 0.00254 0.00034 0.00288 -2.07791 D37 2.24495 0.00005 0.00147 0.00075 0.00221 2.24717 D38 -2.08079 -0.00002 0.00254 0.00034 0.00288 -2.07791 D39 2.24495 0.00005 0.00147 0.00075 0.00221 2.24717 D40 0.83601 -0.00001 -0.00018 -0.00076 -0.00094 0.83506 D41 -2.29000 0.00002 0.00029 0.00002 0.00031 -2.28969 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007375 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-4.696321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873190 2.656944 2.591578 2 1 0 -0.970531 2.974069 3.106541 3 1 0 -1.886673 3.198302 1.648336 4 6 0 -1.780128 1.153299 2.275363 5 1 0 -1.053924 1.022450 1.476326 6 1 0 -2.730282 0.808817 1.876504 7 6 0 -1.362816 0.249184 3.416875 8 1 0 -1.265330 -0.787534 3.141298 9 6 0 -3.082535 3.104868 3.386228 10 1 0 -3.132392 4.169019 3.545377 11 6 0 -4.046963 2.345466 3.860109 12 1 0 -4.874957 2.768754 4.396589 13 1 0 -4.048350 1.279064 3.750943 14 6 0 -1.099104 0.604993 4.655919 15 1 0 -1.193166 1.616419 4.998413 16 1 0 -0.789926 -0.117120 5.387711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.087638 1.736651 0.000000 4 C 1.539351 2.159053 2.141624 0.000000 5 H 2.141624 2.544283 2.336107 1.087638 0.000000 6 H 2.159053 3.049267 2.544283 1.086530 1.736651 7 C 2.595940 2.770414 3.478427 1.514800 2.111654 8 H 3.540638 3.773298 4.301383 2.186709 2.468373 9 C 1.514800 2.134454 2.111654 2.595940 3.478427 10 H 2.186709 2.508809 2.468374 3.540638 4.301383 11 C 2.536036 3.229154 3.207199 3.011846 4.048589 12 H 3.504451 4.117149 4.082554 4.085004 5.116425 13 H 2.823828 3.572291 3.574532 2.708871 3.769127 14 C 3.011846 2.833659 4.048589 2.536036 3.207199 15 H 2.708870 2.339222 3.769127 2.823828 3.574533 16 H 4.085004 3.846012 5.116425 3.504451 4.082554 6 7 8 9 10 6 H 0.000000 7 C 2.134454 0.000000 8 H 2.508810 1.077140 0.000000 9 C 2.770414 3.333661 4.302676 0.000000 10 H 3.773298 4.302675 5.311932 1.077140 0.000000 11 C 2.833659 3.434457 4.250866 1.315818 2.064181 12 H 3.846012 4.432065 5.220378 2.084845 2.392036 13 H 2.339221 2.895573 3.519616 2.097469 3.038598 14 C 3.229154 1.315818 2.064181 3.434456 4.250864 15 H 3.572290 2.097469 3.038598 2.895571 3.519613 16 H 4.117149 2.084845 2.392036 4.432064 5.220376 11 12 13 14 15 11 C 0.000000 12 H 1.073572 0.000000 13 H 1.071976 1.821899 0.000000 14 C 3.514602 4.359608 3.157754 0.000000 15 H 3.157752 3.904568 3.134017 1.071976 0.000000 16 H 4.359608 5.098830 3.904570 1.073572 1.821899 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 0.574116 1.021805 -0.512631 2 1 0 0.162161 0.957610 -1.515985 3 1 0 1.075752 1.985136 -0.455090 4 6 0 -0.574117 1.021805 0.512631 5 1 0 -1.075752 1.985136 0.455089 6 1 0 -0.162162 0.957610 1.515985 7 6 0 -1.631817 -0.048726 0.339850 8 1 0 -2.440042 0.015649 1.048976 9 6 0 1.631817 -0.048726 -0.339850 10 1 0 2.440041 0.015649 -1.048977 11 6 0 1.661218 -0.995827 0.573118 12 1 0 2.472736 -1.697072 0.620560 13 1 0 0.880476 -1.124836 1.296257 14 6 0 -1.661217 -0.995828 -0.573118 15 1 0 -0.880474 -1.124838 -1.296255 16 1 0 -2.472735 -1.697073 -0.620559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950409 2.5954627 2.1653261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7572460061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: 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 integrals in memory in canonical form, NReq= 4495564. SCF Done: E(RHF) = -231.687716096 A.U. after 8 cycles Convg = 0.9486D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010606 -0.000015832 -0.000010281 2 1 -0.000005674 -0.000008796 -0.000010261 3 1 0.000002706 0.000010147 -0.000007665 4 6 0.000012086 0.000016684 0.000006664 5 1 0.000004762 -0.000005846 -0.000010592 6 1 0.000009600 0.000011057 0.000000665 7 6 -0.000039371 0.000012349 0.000016600 8 1 0.000002992 -0.000006179 0.000007178 9 6 0.000019437 -0.000023831 0.000032132 10 1 -0.000007950 0.000003324 0.000004941 11 6 -0.000031405 -0.000026091 0.000002061 12 1 0.000005491 0.000019024 -0.000016063 13 1 0.000035260 0.000017969 0.000002429 14 6 0.000017302 0.000017981 0.000032371 15 1 -0.000024385 -0.000011719 -0.000028966 16 1 0.000009756 -0.000010242 -0.000021213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039371 RMS 0.000016860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022797 RMS 0.000008499 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 24 25 Trust test= 1.12D+00 RLast= 1.95D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00300 0.00971 0.01234 0.01631 Eigenvalues --- 0.01873 0.02678 0.03344 0.03812 0.04092 Eigenvalues --- 0.04902 0.05078 0.05357 0.05472 0.07144 Eigenvalues --- 0.09759 0.09877 0.10283 0.10928 0.11549 Eigenvalues --- 0.12556 0.14909 0.15997 0.16355 0.20748 Eigenvalues --- 0.21156 0.26325 0.26953 0.28024 0.35421 Eigenvalues --- 0.35732 0.37159 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37388 0.37493 0.38148 0.48653 Eigenvalues --- 0.51161 0.684311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.23109004D-08. Quartic linear search produced a step of 0.14017. Iteration 1 RMS(Cart)= 0.00028263 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05324 -0.00001 0.00003 -0.00004 -0.00001 2.05323 R2 2.05534 0.00001 0.00001 0.00003 0.00004 2.05537 R3 2.90895 -0.00002 -0.00007 -0.00005 -0.00012 2.90883 R4 2.86256 0.00000 0.00000 0.00005 0.00005 2.86260 R5 2.05534 0.00001 0.00001 0.00003 0.00004 2.05537 R6 2.05324 -0.00001 0.00003 -0.00004 -0.00001 2.05323 R7 2.86256 0.00000 0.00000 0.00005 0.00005 2.86260 R8 2.03550 0.00000 0.00000 0.00001 0.00000 2.03551 R9 2.48654 -0.00001 0.00003 -0.00002 0.00001 2.48654 R10 2.03550 0.00000 0.00000 0.00001 0.00000 2.03551 R11 2.48654 -0.00001 0.00003 -0.00002 0.00001 2.48654 R12 2.02876 0.00000 0.00000 -0.00001 -0.00001 2.02875 R13 2.02574 -0.00002 0.00000 -0.00006 -0.00005 2.02569 R14 5.96729 0.00000 -0.00105 -0.00078 -0.00183 5.96546 R15 5.96729 0.00000 -0.00105 -0.00078 -0.00183 5.96546 R16 5.92243 -0.00001 -0.00176 -0.00091 -0.00266 5.91977 R17 2.02574 -0.00002 0.00000 -0.00006 -0.00005 2.02569 R18 2.02876 0.00000 0.00000 -0.00001 -0.00001 2.02875 A1 1.85048 0.00000 -0.00002 -0.00003 -0.00005 1.85044 A2 1.90947 -0.00001 0.00004 -0.00011 -0.00007 1.90940 A3 1.90531 0.00001 -0.00002 0.00004 0.00002 1.90533 A4 1.88472 0.00001 0.00002 0.00005 0.00007 1.88479 A5 1.87325 0.00000 -0.00005 0.00006 0.00001 1.87327 A6 2.03182 -0.00001 0.00003 -0.00001 0.00002 2.03184 A7 1.88472 0.00001 0.00002 0.00005 0.00007 1.88479 A8 1.90947 -0.00001 0.00004 -0.00011 -0.00007 1.90940 A9 2.03182 -0.00001 0.00003 -0.00001 0.00002 2.03184 A10 1.85048 0.00000 -0.00002 -0.00003 -0.00005 1.85044 A11 1.87325 0.00000 -0.00005 0.00006 0.00001 1.87327 A12 1.90531 0.00001 -0.00002 0.00004 0.00002 1.90533 A13 1.98952 0.00001 -0.00002 0.00004 0.00002 1.98954 A14 2.21858 0.00001 0.00000 0.00002 0.00002 2.21860 A15 2.07492 -0.00001 0.00002 -0.00007 -0.00005 2.07487 A16 1.98952 0.00001 -0.00002 0.00004 0.00002 1.98954 A17 2.21858 0.00001 0.00000 0.00002 0.00002 2.21860 A18 2.07492 -0.00001 0.00002 -0.00007 -0.00005 2.07487 A19 2.11496 -0.00001 -0.00008 -0.00003 -0.00011 2.11485 A20 2.13934 -0.00001 -0.00002 -0.00012 -0.00014 2.13920 A21 1.16001 -0.00001 0.00028 -0.00010 0.00018 1.16019 A22 2.02876 0.00002 0.00009 0.00016 0.00025 2.02901 A23 2.22422 0.00001 -0.00004 0.00004 0.00000 2.22422 A24 1.75378 0.00000 0.00034 0.00010 0.00044 1.75422 A25 1.16001 -0.00001 0.00028 -0.00010 0.00018 1.16019 A26 2.13934 -0.00001 -0.00002 -0.00012 -0.00014 2.13920 A27 2.11496 -0.00001 -0.00008 -0.00003 -0.00011 2.11485 A28 2.22422 0.00001 -0.00004 0.00004 0.00000 2.22422 A29 2.02876 0.00002 0.00009 0.00016 0.00025 2.02901 A30 1.75378 0.00000 0.00034 0.00010 0.00044 1.75422 D1 -1.26043 0.00000 -0.00005 0.00039 0.00034 -1.26009 D2 3.01623 0.00000 -0.00006 0.00046 0.00039 3.01662 D3 0.84666 0.00000 -0.00009 0.00050 0.00042 0.84707 D4 0.74611 0.00000 -0.00004 0.00032 0.00028 0.74639 D5 -1.26043 0.00000 -0.00005 0.00039 0.00034 -1.26009 D6 2.85319 0.00000 -0.00008 0.00044 0.00036 2.85355 D7 2.85319 0.00000 -0.00008 0.00044 0.00036 2.85355 D8 0.84666 0.00000 -0.00009 0.00050 0.00042 0.84707 D9 -1.32291 0.00000 -0.00011 0.00055 0.00044 -1.32247 D10 1.01760 0.00001 0.00022 0.00004 0.00026 1.01786 D11 -2.14411 0.00000 0.00026 -0.00031 -0.00005 -2.14416 D12 -0.98071 0.00000 0.00028 0.00002 0.00030 -0.98041 D13 2.14077 0.00000 0.00032 -0.00033 -0.00001 2.14076 D14 -3.09389 0.00000 0.00028 -0.00008 0.00019 -3.09370 D15 0.02759 -0.00001 0.00032 -0.00044 -0.00012 0.02747 D16 -3.09389 0.00000 0.00028 -0.00008 0.00019 -3.09370 D17 0.02759 -0.00001 0.00032 -0.00044 -0.00012 0.02747 D18 -0.98071 0.00000 0.00028 0.00002 0.00030 -0.98041 D19 2.14077 0.00000 0.00032 -0.00033 -0.00001 2.14076 D20 1.01760 0.00001 0.00022 0.00004 0.00026 1.01786 D21 -2.14411 0.00000 0.00026 -0.00031 -0.00005 -2.14416 D22 1.05639 0.00001 -0.00018 0.00033 0.00015 1.05653 D23 0.04012 0.00001 0.00009 0.00044 0.00053 0.04065 D24 -3.11913 0.00001 -0.00009 0.00034 0.00024 -3.11889 D25 -2.10619 0.00000 -0.00013 -0.00004 -0.00018 -2.10637 D26 -3.12246 0.00000 0.00013 0.00007 0.00021 -3.12226 D27 0.00147 0.00000 -0.00005 -0.00003 -0.00008 0.00139 D28 -3.11913 0.00001 -0.00009 0.00034 0.00024 -3.11889 D29 0.04012 0.00001 0.00009 0.00044 0.00053 0.04065 D30 1.05639 0.00001 -0.00018 0.00033 0.00015 1.05654 D31 0.00147 0.00000 -0.00005 -0.00003 -0.00008 0.00139 D32 -3.12246 0.00000 0.00013 0.00007 0.00021 -3.12226 D33 -2.10619 0.00000 -0.00013 -0.00004 -0.00018 -2.10637 D34 0.83506 0.00000 -0.00013 -0.00007 -0.00021 0.83486 D35 -2.28969 0.00000 0.00004 0.00003 0.00007 -2.28962 D36 -2.07791 -0.00001 0.00040 -0.00017 0.00023 -2.07768 D37 2.24717 0.00001 0.00031 -0.00006 0.00025 2.24742 D38 -2.07791 -0.00001 0.00040 -0.00017 0.00023 -2.07768 D39 2.24717 0.00001 0.00031 -0.00006 0.00025 2.24742 D40 0.83506 0.00000 -0.00013 -0.00007 -0.00021 0.83486 D41 -2.28969 0.00000 0.00004 0.00003 0.00007 -2.28962 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001457 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-4.927730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5394 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0876 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0771 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0736 -DE/DX = 0.0 ! ! R13 R(11,13) 1.072 -DE/DX = 0.0 ! ! R14 R(11,15) 3.1578 -DE/DX = 0.0 ! ! R15 R(13,14) 3.1578 -DE/DX = 0.0 ! ! R16 R(13,15) 3.134 -DE/DX = 0.0 ! ! R17 R(14,15) 1.072 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0249 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4045 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.1664 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9865 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.3296 -DE/DX = 0.0 ! ! A6 A(4,1,9) 116.4147 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9865 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4045 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.4147 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0249 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.3296 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.1664 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9911 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1154 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8839 -DE/DX = 0.0 ! ! A16 A(1,9,10) 113.9911 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1154 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8839 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.1784 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.5751 -DE/DX = 0.0 ! ! A21 A(9,11,15) 66.4638 -DE/DX = 0.0 ! ! A22 A(12,11,13) 116.2393 -DE/DX = 0.0 ! ! A23 A(12,11,15) 127.4382 -DE/DX = 0.0 ! ! A24 A(11,13,14) 100.484 -DE/DX = 0.0 ! ! A25 A(7,14,13) 66.4638 -DE/DX = 0.0 ! ! A26 A(7,14,15) 122.5751 -DE/DX = 0.0 ! ! A27 A(7,14,16) 121.1784 -DE/DX = 0.0 ! ! A28 A(13,14,16) 127.4383 -DE/DX = 0.0 ! ! A29 A(15,14,16) 116.2393 -DE/DX = 0.0 ! ! A30 A(11,15,14) 100.4841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -72.2171 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 172.8171 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 48.5099 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 42.7487 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -72.2171 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 163.4757 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 163.4757 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 48.5099 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -75.7974 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 58.304 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -122.8484 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -56.1906 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 122.657 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.2669 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 1.5807 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -177.2668 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 1.5808 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -56.1905 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 122.6571 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 58.3041 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -122.8483 -DE/DX = 0.0 ! ! D22 D(4,7,14,13) 60.5265 -DE/DX = 0.0 ! ! D23 D(4,7,14,15) 2.2986 -DE/DX = 0.0 ! ! D24 D(4,7,14,16) -178.7131 -DE/DX = 0.0 ! ! D25 D(8,7,14,13) -120.6759 -DE/DX = 0.0 ! ! D26 D(8,7,14,15) -178.9038 -DE/DX = 0.0 ! ! D27 D(8,7,14,16) 0.0845 -DE/DX = 0.0 ! ! D28 D(1,9,11,12) -178.7131 -DE/DX = 0.0 ! ! D29 D(1,9,11,13) 2.2986 -DE/DX = 0.0 ! ! D30 D(1,9,11,15) 60.5265 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) 0.0845 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -178.9038 -DE/DX = 0.0 ! ! D33 D(10,9,11,15) -120.6759 -DE/DX = 0.0 ! ! D34 D(9,11,13,14) 47.8456 -DE/DX = 0.0 ! ! D35 D(12,11,13,14) -131.1894 -DE/DX = 0.0 ! ! D36 D(9,11,15,14) -119.0554 -DE/DX = 0.0 ! ! D37 D(12,11,15,14) 128.7532 -DE/DX = 0.0 ! ! D38 D(11,13,14,7) -119.0554 -DE/DX = 0.0 ! ! D39 D(11,13,14,16) 128.7531 -DE/DX = 0.0 ! ! D40 D(7,14,15,11) 47.8456 -DE/DX = 0.0 ! ! D41 D(16,14,15,11) -131.1894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873190 2.656944 2.591578 2 1 0 -0.970531 2.974069 3.106541 3 1 0 -1.886673 3.198302 1.648336 4 6 0 -1.780128 1.153299 2.275363 5 1 0 -1.053924 1.022450 1.476326 6 1 0 -2.730282 0.808817 1.876504 7 6 0 -1.362816 0.249184 3.416875 8 1 0 -1.265330 -0.787534 3.141298 9 6 0 -3.082535 3.104868 3.386228 10 1 0 -3.132392 4.169019 3.545377 11 6 0 -4.046963 2.345466 3.860109 12 1 0 -4.874957 2.768754 4.396589 13 1 0 -4.048350 1.279064 3.750943 14 6 0 -1.099104 0.604993 4.655919 15 1 0 -1.193166 1.616419 4.998413 16 1 0 -0.789926 -0.117120 5.387711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.087638 1.736651 0.000000 4 C 1.539351 2.159053 2.141624 0.000000 5 H 2.141624 2.544283 2.336107 1.087638 0.000000 6 H 2.159053 3.049267 2.544283 1.086530 1.736651 7 C 2.595940 2.770414 3.478427 1.514800 2.111654 8 H 3.540638 3.773298 4.301383 2.186709 2.468373 9 C 1.514800 2.134454 2.111654 2.595940 3.478427 10 H 2.186709 2.508809 2.468374 3.540638 4.301383 11 C 2.536036 3.229154 3.207199 3.011846 4.048589 12 H 3.504451 4.117149 4.082554 4.085004 5.116425 13 H 2.823828 3.572291 3.574532 2.708871 3.769127 14 C 3.011846 2.833659 4.048589 2.536036 3.207199 15 H 2.708870 2.339222 3.769127 2.823828 3.574533 16 H 4.085004 3.846012 5.116425 3.504451 4.082554 6 7 8 9 10 6 H 0.000000 7 C 2.134454 0.000000 8 H 2.508810 1.077140 0.000000 9 C 2.770414 3.333661 4.302676 0.000000 10 H 3.773298 4.302675 5.311932 1.077140 0.000000 11 C 2.833659 3.434457 4.250866 1.315818 2.064181 12 H 3.846012 4.432065 5.220378 2.084845 2.392036 13 H 2.339221 2.895573 3.519616 2.097469 3.038598 14 C 3.229154 1.315818 2.064181 3.434456 4.250864 15 H 3.572290 2.097469 3.038598 2.895571 3.519613 16 H 4.117149 2.084845 2.392036 4.432064 5.220376 11 12 13 14 15 11 C 0.000000 12 H 1.073572 0.000000 13 H 1.071976 1.821899 0.000000 14 C 3.514602 4.359608 3.157754 0.000000 15 H 3.157752 3.904568 3.134017 1.071976 0.000000 16 H 4.359608 5.098830 3.904570 1.073572 1.821899 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 0.574116 1.021805 -0.512631 2 1 0 0.162161 0.957610 -1.515985 3 1 0 1.075752 1.985136 -0.455090 4 6 0 -0.574117 1.021805 0.512631 5 1 0 -1.075752 1.985136 0.455089 6 1 0 -0.162162 0.957610 1.515985 7 6 0 -1.631817 -0.048726 0.339850 8 1 0 -2.440042 0.015649 1.048976 9 6 0 1.631817 -0.048726 -0.339850 10 1 0 2.440041 0.015649 -1.048977 11 6 0 1.661218 -0.995827 0.573118 12 1 0 2.472736 -1.697072 0.620560 13 1 0 0.880476 -1.124836 1.296257 14 6 0 -1.661217 -0.995828 -0.573118 15 1 0 -0.880474 -1.124838 -1.296255 16 1 0 -2.472735 -1.697073 -0.620559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950409 2.5954627 2.1653261 ********************************************************************** 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 -- -11.15249 -1.09938 -1.04288 -0.97394 -0.88534 Alpha occ. eigenvalues -- -0.76332 -0.72001 -0.65805 -0.64876 -0.59785 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53765 -0.49746 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19447 0.19971 0.26775 0.29711 0.31368 Alpha virt. eigenvalues -- 0.32280 0.34366 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39060 0.39235 0.40766 0.51503 0.52372 Alpha virt. eigenvalues -- 0.58877 0.64713 0.85307 0.90941 0.91951 Alpha virt. eigenvalues -- 0.94940 0.99224 1.03981 1.05957 1.07811 Alpha virt. eigenvalues -- 1.09170 1.09410 1.11291 1.11758 1.15044 Alpha virt. eigenvalues -- 1.19450 1.21599 1.33700 1.33738 1.36435 Alpha virt. eigenvalues -- 1.37470 1.38149 1.40897 1.42915 1.43965 Alpha virt. eigenvalues -- 1.44886 1.48449 1.51476 1.63173 1.65922 Alpha virt. eigenvalues -- 1.70898 1.78118 1.99486 2.04417 2.26753 Alpha virt. eigenvalues -- 2.65517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429604 0.382923 0.390255 0.257378 -0.041968 -0.042159 2 H 0.382923 0.509662 -0.028480 -0.042159 -0.001061 0.003377 3 H 0.390255 -0.028480 0.506711 -0.041968 -0.003292 -0.001061 4 C 0.257378 -0.042159 -0.041968 5.429604 0.390255 0.382923 5 H -0.041968 -0.001061 -0.003292 0.390255 0.506711 -0.028480 6 H -0.042159 0.003377 -0.001061 0.382923 -0.028480 0.509662 7 C -0.072107 -0.002280 0.003272 0.268248 -0.050670 -0.048620 8 H 0.002273 0.000023 -0.000028 -0.042432 -0.000819 -0.000362 9 C 0.268248 -0.048620 -0.050670 -0.072107 0.003272 -0.002280 10 H -0.042432 -0.000362 -0.000819 0.002273 -0.000028 0.000023 11 C -0.069807 0.000874 0.001056 -0.003162 -0.000034 0.002146 12 H 0.002537 -0.000053 -0.000058 0.000014 0.000000 -0.000044 13 H -0.002901 0.000042 0.000025 -0.001313 0.000093 0.000040 14 C -0.003162 0.002146 -0.000034 -0.069807 0.001056 0.000874 15 H -0.001313 0.000040 0.000093 -0.002901 0.000025 0.000042 16 H 0.000014 -0.000044 0.000000 0.002537 -0.000058 -0.000053 7 8 9 10 11 12 1 C -0.072107 0.002273 0.268248 -0.042432 -0.069807 0.002537 2 H -0.002280 0.000023 -0.048620 -0.000362 0.000874 -0.000053 3 H 0.003272 -0.000028 -0.050670 -0.000819 0.001056 -0.000058 4 C 0.268248 -0.042432 -0.072107 0.002273 -0.003162 0.000014 5 H -0.050670 -0.000819 0.003272 -0.000028 -0.000034 0.000000 6 H -0.048620 -0.000362 -0.002280 0.000023 0.002146 -0.000044 7 C 5.255803 0.403809 0.003944 -0.000068 -0.001524 0.000007 8 H 0.403809 0.465894 -0.000068 0.000000 0.000024 0.000000 9 C 0.003944 -0.000068 5.255804 0.403809 0.548328 -0.052350 10 H -0.000068 0.000000 0.403809 0.465894 -0.044971 -0.002728 11 C -0.001524 0.000024 0.548328 -0.044971 5.202755 0.396998 12 H 0.000007 0.000000 -0.052350 -0.002728 0.396998 0.468749 13 H 0.001303 0.000027 -0.049609 0.002265 0.396638 -0.021488 14 C 0.548328 -0.044971 -0.001524 0.000024 -0.002580 0.000034 15 H -0.049609 0.002265 0.001303 0.000027 0.001265 0.000010 16 H -0.052350 -0.002728 0.000007 0.000000 0.000034 0.000000 13 14 15 16 1 C -0.002901 -0.003162 -0.001313 0.000014 2 H 0.000042 0.002146 0.000040 -0.000044 3 H 0.000025 -0.000034 0.000093 0.000000 4 C -0.001313 -0.069807 -0.002901 0.002537 5 H 0.000093 0.001056 0.000025 -0.000058 6 H 0.000040 0.000874 0.000042 -0.000053 7 C 0.001303 0.548328 -0.049609 -0.052350 8 H 0.000027 -0.044971 0.002265 -0.002728 9 C -0.049609 -0.001524 0.001303 0.000007 10 H 0.002265 0.000024 0.000027 0.000000 11 C 0.396638 -0.002580 0.001265 0.000034 12 H -0.021488 0.000034 0.000010 0.000000 13 H 0.455111 0.001265 0.000022 0.000010 14 C 0.001265 5.202755 0.396638 0.396998 15 H 0.000022 0.396638 0.455111 -0.021488 16 H 0.000010 0.396998 -0.021488 0.468749 Mulliken atomic charges: 1 1 C -0.457385 2 H 0.223972 3 H 0.224998 4 C -0.457385 5 H 0.224998 6 H 0.223972 7 C -0.207485 8 H 0.217095 9 C -0.207485 10 H 0.217095 11 C -0.428038 12 H 0.208371 13 H 0.218471 14 C -0.428038 15 H 0.218471 16 H 0.208371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008414 2 H 0.000000 3 H 0.000000 4 C -0.008414 5 H 0.000000 6 H 0.000000 7 C 0.009610 8 H 0.000000 9 C 0.009610 10 H 0.000000 11 C -0.001196 12 H 0.000000 13 H 0.000000 14 C -0.001196 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 655.0857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4553 Z= 0.0000 Tot= 0.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6994 YY= -38.4510 ZZ= -38.4932 XY= 0.0000 XZ= -2.1563 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1515 YY= 0.0969 ZZ= 0.0546 XY= 0.0000 XZ= -2.1563 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3607 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0060 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5519 YYZ= 0.0000 XYZ= -3.3123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.9398 YYYY= -243.1441 ZZZZ= -130.5889 XXXY= 0.0000 XXXZ= -19.6904 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -5.0559 ZZZY= 0.0000 XXYY= -117.4695 XXZZ= -111.0727 YYZZ= -63.4180 XXYZ= 0.0000 YYXZ= 4.3229 ZZXY= 0.0000 N-N= 2.237572460061D+02 E-N=-9.857720416882D+02 KE= 2.312698377279D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Nov-2015|0||# OPT HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,0.3314614152,0.96953615 66,-0.7659108756|H,1.234119751,1.2866614325,-0.2509473272|H,0.31797798 08,1.5108945401,-1.7091524492|C,0.4245225544,-0.5341090229,-1.08212516 51|H,1.1507270947,-0.6649581713,-1.8811625995|H,-0.5256310973,-0.87859 05273,-1.4809841701|C,0.8418345569,-1.438223614,0.0593861359|H,0.93932 10348,-2.4749422904,-0.2161903308|C,-0.8778838261,1.4174598409,0.02873 93549|H,-0.9277412911,2.4816109019,0.1878882542|C,-1.842311668,0.65805 78555,0.502620854|H,-2.6703056554,1.0813461301,1.0391007804|H,-1.84369 90159,-0.4083440338,0.3934541104|C,1.1055472595,-1.0824147538,1.298430 8421|H,1.0114849203,-0.0709885799,1.6409241436|H,1.4147245264,-1.80452 81754,2.0302227105||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6877161 |RMSD=9.486e-009|RMSF=1.686e-005|Dipole=0.0662711,0.0381706,-0.1620029 |PG=C01 [X(C6H10)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Nov 24 00:01:45 2015.