Entering Link 1 = C:\G03W\l1.exe PID= 4056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.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, V. Bakken, 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-G03RevE.01 11-Sep-2007 16-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\1_5_cyclo hexadiene_planar_gauche(1).chk -------------------------------- # 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 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; ----------------------------------- 1_5_cyclohexadiene_planar_gauche(1) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42841 -0.07139 -1.3039 H -0.53545 -0.16365 -2.36453 H -1.33319 0.31877 -0.88671 C -0.13749 -1.45565 -0.69498 H 0.76729 -1.84581 -1.11218 H -0.94717 -2.11954 -0.91534 C 0.01657 -1.32287 0.83153 H -0.25211 -2.13888 1.46935 C 0.49244 -0.17249 1.36702 H 0.76113 0.64353 0.72919 H 0.59949 -0.08023 2.42765 C 0.73693 0.88412 -0.98676 H 0.97781 1.6772 -1.66344 C 1.45735 0.72049 0.14937 H 2.26704 1.38438 0.36972 H 1.21648 -0.07259 0.82605 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(1,12) 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(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,16) 0.9093 estimate D2E/DX2 ! ! R13 R(10,14) 0.9093 estimate D2E/DX2 ! ! R14 R(10,16) 0.8541 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.3552 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(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 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(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(7,9,16) 97.9189 estimate D2E/DX2 ! ! A19 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A20 A(11,9,16) 120.0388 estimate D2E/DX2 ! ! A21 A(9,10,14) 129.5622 estimate D2E/DX2 ! ! A22 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(10,14,12) 97.9189 estimate D2E/DX2 ! ! A26 A(10,14,15) 120.0388 estimate D2E/DX2 ! ! A27 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A28 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A29 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(9,16,14) 129.5622 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -180.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -150.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -0.0001 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -180.0 estimate D2E/DX2 ! ! D24 D(4,7,9,16) -48.402 estimate D2E/DX2 ! ! D25 D(8,7,9,10) 179.9999 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 0.0 estimate D2E/DX2 ! ! D27 D(8,7,9,16) 131.598 estimate D2E/DX2 ! ! D28 D(7,9,10,14) -69.875 estimate D2E/DX2 ! ! D29 D(11,9,10,14) 110.1248 estimate D2E/DX2 ! ! D30 D(7,9,16,14) 119.0336 estimate D2E/DX2 ! ! D31 D(11,9,16,14) -109.3936 estimate D2E/DX2 ! ! D32 D(9,10,14,12) 119.0336 estimate D2E/DX2 ! ! D33 D(9,10,14,15) -109.3936 estimate D2E/DX2 ! ! D34 D(1,12,14,10) -48.402 estimate D2E/DX2 ! ! D35 D(1,12,14,15) 179.9999 estimate D2E/DX2 ! ! D36 D(1,12,14,16) -0.0001 estimate D2E/DX2 ! ! D37 D(13,12,14,10) 131.598 estimate D2E/DX2 ! ! D38 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D39 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! ! D40 D(12,14,16,9) -69.875 estimate D2E/DX2 ! ! D41 D(15,14,16,9) 110.1249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428409 -0.071391 -1.303905 2 1 0 -0.535452 -0.163652 -2.364532 3 1 0 -1.333188 0.318770 -0.886711 4 6 0 -0.137487 -1.455652 -0.694983 5 1 0 0.767292 -1.845812 -1.112176 6 1 0 -0.947173 -2.119544 -0.915335 7 6 0 0.016574 -1.322866 0.831527 8 1 0 -0.252108 -2.138884 1.469354 9 6 0 0.492444 -0.172491 1.367021 10 1 0 0.761129 0.643526 0.729194 11 1 0 0.599487 -0.080231 2.427648 12 6 0 0.736934 0.884117 -0.986762 13 1 0 0.977811 1.677202 -1.663441 14 6 0 1.457354 0.720490 0.149366 15 1 0 2.267042 1.384381 0.369718 16 1 0 1.216475 -0.072594 0.826047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 3.463607 4.322095 3.572092 2.272510 2.790944 9 C 2.827019 3.870547 2.941697 2.509019 3.003658 10 H 2.461625 3.450187 2.665104 2.691159 3.096367 11 H 3.870547 4.925447 3.857384 3.490808 3.959267 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 2.483995 2.790944 3.463607 3.572092 14 C 2.509019 3.327561 3.003658 2.827019 2.941697 15 H 3.490808 4.210284 3.959267 3.870547 3.857383 16 H 2.691159 3.641062 3.096367 2.461625 2.665104 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 3.327561 1.355200 2.105120 0.000000 10 H 3.641062 2.105120 3.052261 1.070000 0.000000 11 H 4.210284 2.105120 2.425200 1.070000 1.853294 12 C 3.444314 2.948875 4.018613 2.591620 1.732909 13 H 4.322095 4.018613 5.088185 3.583385 2.615366 14 C 3.870547 2.591620 3.583385 1.791968 0.909315 15 H 4.925447 3.550642 4.468637 2.562745 1.716351 16 H 3.450187 1.732909 2.615366 0.909315 0.854136 11 12 13 14 15 11 H 0.000000 12 C 3.550642 0.000000 13 H 4.468637 1.070000 0.000000 14 C 2.562744 1.355200 2.105120 0.000000 15 H 3.026699 2.105120 2.425200 1.070000 0.000000 16 H 1.716351 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668988 1.216595 -0.381255 2 1 0 -1.228614 2.090246 -0.119621 3 1 0 -0.479368 1.216595 -1.434320 4 6 0 0.668987 1.216595 0.381255 5 1 0 0.479368 1.216595 1.434320 6 1 0 1.228613 2.090247 0.119621 7 6 0 1.474430 -0.040809 0.004698 8 1 0 2.544041 -0.014311 0.016096 9 6 0 0.828513 -1.180886 -0.341108 10 1 0 -0.241099 -1.207385 -0.352503 11 1 0 1.388139 -2.054538 -0.602742 12 6 0 -1.474430 -0.040810 -0.004698 13 1 0 -2.544041 -0.014312 -0.016096 14 6 0 -0.828512 -1.180887 0.341108 15 1 0 -1.388138 -2.054538 0.602743 16 1 0 0.241099 -1.207385 0.352503 --------------------------------------------------------------------- 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 243.2857776780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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= 4895564. SCF Done: E(RHF) = -231.009835336 A.U. after 16 cycles Convg = 0.1894D-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 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45174 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 -- 1.53897 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99297 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473728 0.377189 0.391505 0.210388 -0.054040 -0.033481 2 H 0.377189 0.502183 -0.025563 -0.033481 0.000467 -0.003746 3 H 0.391505 -0.025563 0.503203 -0.054040 0.002980 0.000467 4 C 0.210388 -0.033481 -0.054040 5.473728 0.391505 0.377189 5 H -0.054040 0.000467 0.002980 0.391505 0.503203 -0.025563 6 H -0.033481 -0.003746 0.000467 0.377189 -0.025563 0.502183 7 C -0.103940 0.004551 -0.007446 0.309622 -0.057976 -0.040888 8 H 0.002461 -0.000044 0.000196 -0.025382 0.000319 -0.000976 9 C 0.030684 -0.001362 0.011675 -0.131918 -0.004262 0.004917 10 H 0.020809 -0.000690 0.004336 -0.013654 -0.000915 0.000388 11 H -0.000568 0.000008 -0.000124 0.002787 0.000050 -0.000079 12 C 0.309622 -0.040888 -0.057976 -0.103940 -0.007446 0.004551 13 H -0.025382 -0.000976 0.000319 0.002461 0.000196 -0.000044 14 C -0.131918 0.004917 -0.004262 0.030684 0.011675 -0.001362 15 H 0.002787 -0.000079 0.000050 -0.000568 -0.000124 0.000008 16 H -0.013654 0.000388 -0.000915 0.020809 0.004336 -0.000690 7 8 9 10 11 12 1 C -0.103940 0.002461 0.030684 0.020809 -0.000568 0.309622 2 H 0.004551 -0.000044 -0.001362 -0.000690 0.000008 -0.040888 3 H -0.007446 0.000196 0.011675 0.004336 -0.000124 -0.057976 4 C 0.309622 -0.025382 -0.131918 -0.013654 0.002787 -0.103940 5 H -0.057976 0.000319 -0.004262 -0.000915 0.000050 -0.007446 6 H -0.040888 -0.000976 0.004917 0.000388 -0.000079 0.004551 7 C 5.484742 0.412172 0.526017 -0.005553 -0.028927 0.023437 8 H 0.412172 0.422575 -0.041535 0.002209 -0.003487 -0.000165 9 C 0.526017 -0.041535 6.670540 0.656751 0.337460 -0.108051 10 H -0.005553 0.002209 0.656751 0.989375 -0.033573 -0.146138 11 H -0.028927 -0.003487 0.337460 -0.033573 0.400725 0.002212 12 C 0.023437 -0.000165 -0.108051 -0.146138 0.002212 5.484741 13 H -0.000165 0.000000 -0.000621 -0.002575 0.000002 0.412172 14 C -0.108051 -0.000621 -0.797767 -0.481888 0.025018 0.526017 15 H 0.002212 0.000002 0.025018 0.021145 -0.001514 -0.028927 16 H -0.146138 -0.002575 -0.481888 -0.459111 0.021145 -0.005553 13 14 15 16 1 C -0.025382 -0.131918 0.002787 -0.013654 2 H -0.000976 0.004917 -0.000079 0.000388 3 H 0.000319 -0.004262 0.000050 -0.000915 4 C 0.002461 0.030684 -0.000568 0.020809 5 H 0.000196 0.011675 -0.000124 0.004336 6 H -0.000044 -0.001362 0.000008 -0.000690 7 C -0.000165 -0.108051 0.002212 -0.146138 8 H 0.000000 -0.000621 0.000002 -0.002575 9 C -0.000621 -0.797767 0.025018 -0.481888 10 H -0.002575 -0.481888 0.021145 -0.459111 11 H 0.000002 0.025018 -0.001514 0.021145 12 C 0.412172 0.526017 -0.028927 -0.005553 13 H 0.422575 -0.041535 -0.003487 0.002209 14 C -0.041535 6.670541 0.337460 0.656751 15 H -0.003487 0.337460 0.400725 -0.033573 16 H 0.002209 0.656751 -0.033573 0.989375 Mulliken atomic charges: 1 1 C -0.456191 2 H 0.217125 3 H 0.235597 4 C -0.456191 5 H 0.235597 6 H 0.217125 7 C -0.263671 8 H 0.234850 9 C -0.695660 10 H 0.449084 11 H 0.278866 12 C -0.263670 13 H 0.234850 14 C -0.695660 15 H 0.278866 16 H 0.449084 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 -0.028821 8 H 0.000000 9 C 0.032290 10 H 0.000000 11 H 0.000000 12 C -0.028821 13 H 0.000000 14 C 0.032290 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= -37.8400 YY= -34.6379 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= -7.1371 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3444 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2871 YYYY= -294.5712 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2797 XXZZ= -77.8032 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857776780D+02 E-N=-1.024390586627D+03 KE= 2.328572016801D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034793593 0.014654528 -0.002539008 2 1 -0.004558519 0.003655032 -0.011739716 3 1 -0.011142424 0.002666553 0.005597568 4 6 -0.010937605 0.005022835 0.035873918 5 1 0.010525148 -0.003175707 -0.006460115 6 1 -0.005322303 -0.011805106 -0.002067128 7 6 -0.035571377 -0.011337761 -0.018181978 8 1 0.010498673 -0.003589976 0.000432786 9 6 -0.360848696 -0.116890869 0.301721784 10 1 -0.357702556 0.123455568 0.221812346 11 1 0.012589770 0.006863864 0.000897850 12 6 -0.003146639 -0.020598355 -0.035920111 13 1 -0.006016149 0.007287309 0.005830772 14 6 0.341218534 0.100698980 -0.329152151 15 1 -0.001851358 0.001993688 0.014107457 16 1 0.387471909 -0.098900583 -0.180214273 ------------------------------------------------------------------- Cartesian Forces: Max 0.387471909 RMS 0.134028134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395530962 RMS 0.064232940 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=-3.77431347D-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)= 0.03020382 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 0.01178 0.00000 0.00749 0.00749 2.02950 R2 2.02201 0.01258 0.00000 0.00800 0.00800 2.03001 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 0.01258 0.00000 0.00800 0.00800 2.03001 R6 2.02201 0.01178 0.00000 0.00749 0.00749 2.02950 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 0.01396 0.00000 0.00799 0.00791 2.56887 R10 2.02201 0.05918 0.00000 0.04794 0.04711 2.06911 R11 2.02201 0.00274 0.00000 0.00174 0.00174 2.02375 R12 1.71836 0.39553 0.00000 0.18708 0.18658 1.90494 R13 1.71836 0.39553 0.00000 0.18708 0.18658 1.90494 R14 1.61408 0.13864 0.00000 0.08137 0.08463 1.69871 R15 2.02201 0.00036 0.00000 0.00023 0.00023 2.02224 R16 2.56096 0.01396 0.00000 0.00799 0.00791 2.56887 R17 2.02201 0.00274 0.00000 0.00174 0.00174 2.02375 R18 2.02201 0.05918 0.00000 0.04794 0.04711 2.06911 A1 1.91063 0.00266 0.00000 0.00023 0.00029 1.91092 A2 1.91063 0.01788 0.00000 0.00921 0.00901 1.91964 A3 1.91063 -0.03134 0.00000 -0.01545 -0.01550 1.89514 A4 1.91063 -0.03266 0.00000 -0.01755 -0.01749 1.89314 A5 1.91063 0.01301 0.00000 0.00421 0.00402 1.91466 A6 1.91063 0.03045 0.00000 0.01936 0.01971 1.93034 A7 1.91063 -0.03266 0.00000 -0.01755 -0.01749 1.89314 A8 1.91063 0.01788 0.00000 0.00921 0.00901 1.91964 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 0.01301 0.00000 0.00421 0.00402 1.91466 A12 1.91063 -0.03134 0.00000 -0.01545 -0.01550 1.89514 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 -0.02149 0.00000 -0.00911 -0.00923 2.08516 A17 2.09440 0.02514 0.00000 0.01492 0.01493 2.10932 A18 1.70901 -0.02278 0.00000 -0.00768 -0.00723 1.70177 A19 2.09440 -0.00365 0.00000 -0.00581 -0.00569 2.08870 A20 2.09507 0.00719 0.00000 -0.00260 -0.00243 2.09264 A21 2.26129 -0.00038 0.00000 -0.00299 -0.00168 2.25960 A22 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09451 A23 2.09440 0.00757 0.00000 0.00193 0.00180 2.09620 A24 2.09440 -0.00494 0.00000 -0.00199 -0.00194 2.09246 A25 1.70901 -0.02278 0.00000 -0.00768 -0.00723 1.70177 A26 2.09507 0.00719 0.00000 -0.00260 -0.00243 2.09264 A27 2.09440 0.02514 0.00000 0.01492 0.01493 2.10932 A28 2.09440 -0.02149 0.00000 -0.00911 -0.00923 2.08516 A29 2.09440 -0.00365 0.00000 -0.00581 -0.00569 2.08870 A30 2.26129 -0.00038 0.00000 -0.00299 -0.00168 2.25960 D1 1.04720 0.00805 0.00000 0.00634 0.00637 1.05356 D2 -1.04720 0.01385 0.00000 0.01117 0.01128 -1.03592 D3 -3.14159 0.02264 0.00000 0.01260 0.01244 -3.12915 D4 3.14159 0.00226 0.00000 0.00151 0.00146 -3.14014 D5 1.04720 0.00805 0.00000 0.00634 0.00637 1.05356 D6 -1.04720 0.01684 0.00000 0.00777 0.00753 -1.03967 D7 -1.04720 0.01684 0.00000 0.00777 0.00753 -1.03967 D8 3.14159 0.02264 0.00000 0.01260 0.01244 -3.12915 D9 1.04720 0.03142 0.00000 0.01404 0.01361 1.06081 D10 0.52360 0.01340 0.00000 0.00897 0.00893 0.53253 D11 -2.61799 0.01032 0.00000 0.00268 0.00250 -2.61550 D12 -1.57080 0.02136 0.00000 0.01558 0.01558 -1.55521 D13 1.57080 0.01829 0.00000 0.00928 0.00915 1.57995 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 -1.57080 0.02136 0.00000 0.01558 0.01558 -1.55521 D19 1.57080 0.01829 0.00000 0.00928 0.00915 1.57995 D20 0.52360 0.01340 0.00000 0.00897 0.00893 0.53253 D21 -2.61799 0.01032 0.00000 0.00268 0.00250 -2.61550 D22 0.00000 0.01689 0.00000 0.01424 0.01366 0.01366 D23 -3.14159 0.01783 0.00000 0.01307 0.01312 -3.12848 D24 -0.84477 0.02469 0.00000 0.01311 0.01376 -0.83102 D25 3.14159 0.01381 0.00000 0.00794 0.00723 -3.13436 D26 0.00000 0.01475 0.00000 0.00678 0.00669 0.00669 D27 2.29682 0.02161 0.00000 0.00681 0.00733 2.30415 D28 -1.21955 0.01386 0.00000 0.00453 0.00488 -1.21467 D29 1.92204 0.01292 0.00000 0.00570 0.00542 1.92746 D30 2.07753 -0.02209 0.00000 -0.01542 -0.01573 2.06180 D31 -1.90928 -0.00355 0.00000 -0.00397 -0.00377 -1.91305 D32 2.07753 -0.02209 0.00000 -0.01542 -0.01573 2.06180 D33 -1.90928 -0.00355 0.00000 -0.00397 -0.00377 -1.91305 D34 -0.84477 0.02469 0.00000 0.01311 0.01376 -0.83102 D35 3.14159 0.01783 0.00000 0.01307 0.01312 -3.12848 D36 0.00000 0.01689 0.00000 0.01424 0.01366 0.01366 D37 2.29682 0.02161 0.00000 0.00681 0.00733 2.30415 D38 0.00000 0.01475 0.00000 0.00678 0.00669 0.00669 D39 3.14159 0.01381 0.00000 0.00794 0.00723 -3.13436 D40 -1.21955 0.01386 0.00000 0.00453 0.00488 -1.21467 D41 1.92204 0.01292 0.00000 0.00569 0.00542 1.92746 Item Value Threshold Converged? Maximum Force 0.395531 0.000450 NO RMS Force 0.064233 0.000300 NO Maximum Displacement 0.084777 0.001800 NO RMS Displacement 0.030475 0.001200 NO Predicted change in Energy=-1.540718D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417055 -0.066207 -1.308259 2 1 0 -0.525790 -0.157235 -2.372821 3 1 0 -1.325304 0.323454 -0.887276 4 6 0 -0.143587 -1.456501 -0.683286 5 1 0 0.765441 -1.845520 -1.103181 6 1 0 -0.954979 -2.124430 -0.904453 7 6 0 -0.002728 -1.344750 0.847286 8 1 0 -0.266443 -2.173429 1.470909 9 6 0 0.463422 -0.197032 1.407092 10 1 0 0.724766 0.648994 0.763038 11 1 0 0.577403 -0.110447 2.468406 12 6 0 0.747795 0.899040 -1.014316 13 1 0 0.969764 1.693285 -1.696272 14 6 0 1.490080 0.748086 0.114471 15 1 0 2.294601 1.419112 0.336610 16 1 0 1.261337 -0.071050 0.804079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073965 0.000000 3 H 1.074234 1.754175 0.000000 4 C 1.548642 2.165341 2.146231 0.000000 5 H 2.146231 2.475798 3.020311 1.074234 0.000000 6 H 2.165341 2.492021 2.475798 1.073965 1.754175 7 C 2.540220 3.471726 2.746056 1.541097 2.155267 8 H 3.490966 4.348168 3.593974 2.273683 2.792534 9 C 2.857532 3.907412 2.955431 2.514836 3.018310 10 H 2.470939 3.470953 2.651849 2.697962 3.115610 11 H 3.905650 4.965552 3.881902 3.502120 3.975182 12 C 1.541097 2.140858 2.155267 2.540220 2.746056 13 H 2.273683 2.473626 2.792534 3.490966 3.593974 14 C 2.514836 3.327156 3.018310 2.857532 2.955431 15 H 3.502120 4.216693 3.975182 3.905650 3.881901 16 H 2.697962 3.646087 3.115610 2.470939 2.651848 6 7 8 9 10 6 H 0.000000 7 C 2.140858 0.000000 8 H 2.473626 1.070121 0.000000 9 C 3.327156 1.359388 2.107824 0.000000 10 H 3.646087 2.123996 3.074028 1.094927 0.000000 11 H 4.216693 2.118510 2.441920 1.070923 1.872630 12 C 3.471726 3.010555 4.079839 2.673098 1.795004 13 H 4.348168 4.079839 5.148856 3.668861 2.683053 14 C 3.907412 2.673099 3.668861 1.902141 1.008049 15 H 4.965552 3.630075 4.555429 2.666659 1.799806 16 H 3.470953 1.795004 2.683053 1.008049 0.898919 11 12 13 14 15 11 H 0.000000 12 C 3.630075 0.000000 13 H 4.555429 1.070121 0.000000 14 C 2.666658 1.359388 2.107824 0.000000 15 H 3.135741 2.118510 2.441920 1.070923 0.000000 16 H 1.799806 2.123996 3.074028 1.094927 1.872630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.673446 1.211695 -0.382157 2 1 0 -1.239343 2.088585 -0.128731 3 1 0 -0.466552 1.210952 -1.436280 4 6 0 0.673446 1.211695 0.382157 5 1 0 0.466552 1.210952 1.436280 6 1 0 1.239342 2.088586 0.128731 7 6 0 1.505202 -0.032658 0.015078 8 1 0 2.573844 0.007126 0.054842 9 6 0 0.883398 -1.184309 -0.352339 10 1 0 -0.210164 -1.215378 -0.397297 11 1 0 1.449215 -2.059648 -0.598325 12 6 0 -1.505202 -0.032659 -0.015078 13 1 0 -2.573844 0.007126 -0.054842 14 6 0 -0.883398 -1.184309 0.352339 15 1 0 -1.449215 -2.059648 0.598326 16 1 0 0.210164 -1.215378 0.397297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8628298 4.3221883 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 240.0980086901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.167608707 A.U. after 14 cycles Convg = 0.8061D-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 0.027679050 0.007908549 0.000538328 2 1 -0.004732573 0.000914829 -0.007768354 3 1 -0.007601629 0.004834328 0.003503602 4 6 -0.008435798 0.007964060 0.026351043 5 1 0.008307194 -0.004252352 -0.002517689 6 1 -0.003433339 -0.007650382 -0.003642182 7 6 -0.015561648 0.016249044 -0.002853287 8 1 0.011495066 -0.007858540 -0.002173378 9 6 -0.297444384 -0.117779656 0.237817215 10 1 -0.244751082 0.065491850 0.160071975 11 1 0.006425822 -0.001984506 0.005236144 12 6 0.012178230 -0.019039821 -0.001874449 13 1 -0.010407154 0.008755852 0.003693509 14 6 0.263156507 0.089497546 -0.285729244 15 1 0.000238527 0.007481613 0.004076308 16 1 0.262887213 -0.050532415 -0.134729540 ------------------------------------------------------------------- Cartesian Forces: Max 0.297444384 RMS 0.102165952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.297105169 RMS 0.048926311 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)= 0.03548076 RMS(Int)= 0.00938394 Iteration 2 RMS(Cart)= 0.00838902 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 2.02950 0.00810 0.01060 0.00000 0.01060 2.04010 R2 2.03001 0.00955 0.01132 0.00000 0.01132 2.04133 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 2.03001 0.00955 0.01132 0.00000 0.01132 2.04133 R6 2.02950 0.00810 0.01060 0.00000 0.01060 2.04010 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 2.06911 0.06025 0.06664 0.00000 0.06467 2.13379 R11 2.02375 0.00571 0.00247 0.00000 0.00247 2.02622 R12 1.90494 0.29711 0.26396 0.00000 0.26217 2.16711 R13 1.90494 0.29711 0.26396 0.00000 0.26217 2.16711 R14 1.69871 0.10106 0.11972 0.00000 0.12874 1.82745 R15 2.02224 0.00199 0.00032 0.00000 0.00032 2.02256 R16 2.56887 -0.01463 0.01120 0.00000 0.01087 2.57974 R17 2.02375 0.00571 0.00247 0.00000 0.00247 2.02622 R18 2.06911 0.06025 0.06664 0.00000 0.06467 2.13379 A1 1.91092 0.00191 0.00040 0.00000 0.00060 1.91152 A2 1.91964 0.01247 0.01275 0.00000 0.01205 1.93169 A3 1.89514 -0.02382 -0.02193 0.00000 -0.02213 1.87300 A4 1.89314 -0.02334 -0.02474 0.00000 -0.02456 1.86858 A5 1.91466 0.00923 0.00569 0.00000 0.00506 1.91972 A6 1.93034 0.02373 0.02788 0.00000 0.02914 1.95948 A7 1.89314 -0.02334 -0.02474 0.00000 -0.02456 1.86858 A8 1.91964 0.01247 0.01275 0.00000 0.01205 1.93169 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 1.91466 0.00923 0.00569 0.00000 0.00506 1.91972 A12 1.89514 -0.02382 -0.02193 0.00000 -0.02213 1.87300 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 2.08516 -0.02107 -0.01306 0.00000 -0.01359 2.07157 A17 2.10932 0.01493 0.02112 0.00000 0.02124 2.13056 A18 1.70177 -0.01538 -0.01023 0.00000 -0.00907 1.69271 A19 2.08870 0.00615 -0.00805 0.00000 -0.00765 2.08105 A20 2.09264 0.01217 -0.00344 0.00000 -0.00294 2.08970 A21 2.25960 0.01749 -0.00238 0.00000 0.00152 2.26112 A22 2.09451 -0.00666 0.00017 0.00000 0.00038 2.09490 A23 2.09620 0.00682 0.00255 0.00000 0.00206 2.09826 A24 2.09246 -0.00017 -0.00274 0.00000 -0.00254 2.08992 A25 1.70177 -0.01538 -0.01023 0.00000 -0.00907 1.69271 A26 2.09264 0.01217 -0.00344 0.00000 -0.00294 2.08970 A27 2.10932 0.01493 0.02112 0.00000 0.02124 2.13056 A28 2.08516 -0.02107 -0.01306 0.00000 -0.01359 2.07157 A29 2.08870 0.00615 -0.00805 0.00000 -0.00765 2.08105 A30 2.25960 0.01749 -0.00238 0.00000 0.00152 2.26112 D1 1.05356 0.00774 0.00901 0.00000 0.00909 1.06265 D2 -1.03592 0.01226 0.01595 0.00000 0.01631 -1.01961 D3 -3.12915 0.01876 0.01760 0.00000 0.01708 -3.11207 D4 -3.14014 0.00323 0.00206 0.00000 0.00186 -3.13827 D5 1.05356 0.00774 0.00901 0.00000 0.00909 1.06265 D6 -1.03967 0.01425 0.01066 0.00000 0.00986 -1.02981 D7 -1.03967 0.01425 0.01066 0.00000 0.00986 -1.02981 D8 -3.12915 0.01876 0.01760 0.00000 0.01708 -3.11207 D9 1.06081 0.02527 0.01925 0.00000 0.01785 1.07865 D10 0.53253 0.01225 0.01263 0.00000 0.01246 0.54499 D11 -2.61550 0.00934 0.00353 0.00000 0.00294 -2.61256 D12 -1.55521 0.01885 0.02204 0.00000 0.02203 -1.53319 D13 1.57995 0.01593 0.01294 0.00000 0.01250 1.59244 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 -1.55521 0.01885 0.02204 0.00000 0.02203 -1.53319 D19 1.57995 0.01593 0.01294 0.00000 0.01250 1.59244 D20 0.53253 0.01225 0.01263 0.00000 0.01246 0.54499 D21 -2.61550 0.00934 0.00353 0.00000 0.00294 -2.61256 D22 0.01366 0.00261 0.01932 0.00000 0.01750 0.03116 D23 -3.12848 0.01375 0.01855 0.00000 0.01865 -3.10982 D24 -0.83102 0.02680 0.01946 0.00000 0.02136 -0.80965 D25 -3.13436 -0.00032 0.01023 0.00000 0.00801 -3.12635 D26 0.00669 0.01081 0.00947 0.00000 0.00916 0.01586 D27 2.30415 0.02386 0.01038 0.00000 0.01187 2.31602 D28 -1.21467 0.01731 0.00690 0.00000 0.00792 -1.20675 D29 1.92746 0.00631 0.00766 0.00000 0.00680 1.93425 D30 2.06180 -0.01797 -0.02226 0.00000 -0.02325 2.03854 D31 -1.91305 -0.00308 -0.00533 0.00000 -0.00478 -1.91783 D32 2.06180 -0.01797 -0.02226 0.00000 -0.02325 2.03854 D33 -1.91305 -0.00308 -0.00533 0.00000 -0.00478 -1.91783 D34 -0.83102 0.02680 0.01946 0.00000 0.02136 -0.80965 D35 -3.12848 0.01375 0.01855 0.00000 0.01865 -3.10982 D36 0.01366 0.00261 0.01932 0.00000 0.01750 0.03116 D37 2.30415 0.02386 0.01038 0.00000 0.01187 2.31602 D38 0.00669 0.01081 0.00947 0.00000 0.00916 0.01585 D39 -3.13436 -0.00032 0.01023 0.00000 0.00801 -3.12635 D40 -1.21467 0.01731 0.00690 0.00000 0.00792 -1.20675 D41 1.92746 0.00631 0.00766 0.00000 0.00679 1.93425 Item Value Threshold Converged? Maximum Force 0.297105 0.000450 NO RMS Force 0.048926 0.000300 NO Maximum Displacement 0.115703 0.001800 NO RMS Displacement 0.043208 0.001200 NO Predicted change in Energy=-1.487732D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400039 -0.058768 -1.314232 2 1 0 -0.510757 -0.148884 -2.384327 3 1 0 -1.313153 0.330805 -0.888390 4 6 0 -0.152452 -1.457217 -0.665923 5 1 0 0.762460 -1.845307 -1.089253 6 1 0 -0.966795 -2.130127 -0.888452 7 6 0 -0.030283 -1.376303 0.869716 8 1 0 -0.287612 -2.222230 1.472803 9 6 0 0.423413 -0.233951 1.463689 10 1 0 0.675573 0.652761 0.811663 11 1 0 0.547113 -0.154965 2.525825 12 6 0 0.763107 0.920493 -1.053853 13 1 0 0.958576 1.715397 -1.743379 14 6 0 1.534837 0.788921 0.064508 15 1 0 2.332170 1.469636 0.289364 16 1 0 1.322565 -0.064891 0.772270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079575 0.000000 3 H 1.080225 1.764021 0.000000 4 C 1.561174 2.189299 2.143301 0.000000 5 H 2.143301 2.485186 3.013964 1.080225 0.000000 6 H 2.189299 2.524071 2.485186 1.079575 1.764021 7 C 2.577255 3.510869 2.766027 1.542614 2.164709 8 H 3.529982 4.384747 3.625597 2.275448 2.794432 9 C 2.902690 3.960699 2.977731 2.522547 3.037915 10 H 2.486492 3.502052 2.636070 2.705715 3.140282 11 H 3.956310 5.022820 3.918345 3.517457 3.996551 12 C 1.542614 2.129896 2.164709 2.577255 2.766027 13 H 2.275448 2.458718 2.794432 3.529982 3.625597 14 C 2.522547 3.325767 3.037915 2.902690 2.977731 15 H 3.517458 4.224981 3.996551 3.956310 3.918344 16 H 2.705715 3.651332 3.140282 2.486492 2.636070 6 7 8 9 10 6 H 0.000000 7 C 2.129896 0.000000 8 H 2.458718 1.070292 0.000000 9 C 3.325767 1.365141 2.111609 0.000000 10 H 3.651332 2.149117 3.103289 1.129151 0.000000 11 H 4.224982 2.137230 2.465605 1.072229 1.899283 12 C 3.510869 3.099171 4.167099 2.790368 1.886662 13 H 4.384747 4.167099 5.234665 3.790995 2.781641 14 C 3.960699 2.790368 3.790995 2.058941 1.146785 15 H 5.022820 3.743977 4.679067 2.815067 1.919478 16 H 3.502052 1.886662 2.781641 1.146785 0.967044 11 12 13 14 15 11 H 0.000000 12 C 3.743977 0.000000 13 H 4.679067 1.070292 0.000000 14 C 2.815067 1.365141 2.111609 0.000000 15 H 3.290519 2.137230 2.465605 1.072229 0.000000 16 H 1.919478 2.149116 3.103289 1.129150 1.899283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.680549 1.204062 -0.382321 2 1 0 -1.254324 2.085655 -0.139302 3 1 0 -0.451075 1.202348 -1.437889 4 6 0 0.680549 1.204062 0.382321 5 1 0 0.451074 1.202348 1.437889 6 1 0 1.254324 2.085655 0.139302 7 6 0 1.549305 -0.020854 0.029476 8 1 0 2.615129 0.038098 0.107385 9 6 0 0.962620 -1.188698 -0.364927 10 1 0 -0.162251 -1.226711 -0.455487 11 1 0 1.536030 -2.066451 -0.589483 12 6 0 -1.549305 -0.020854 -0.029476 13 1 0 -2.615129 0.038098 -0.107385 14 6 0 -0.962620 -1.188698 0.364927 15 1 0 -1.536030 -2.066450 0.589485 16 1 0 0.162251 -1.226711 0.455487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8541569 4.0362019 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 235.9993962889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.323616209 A.U. after 14 cycles Convg = 0.2901D-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 0.018230260 0.004230121 0.003266742 2 1 -0.005264701 -0.002587453 -0.002790244 3 1 -0.003609106 0.005928755 -0.000014100 4 6 -0.003760256 0.007705327 0.016952786 5 1 0.004303566 -0.005355939 0.000984499 6 1 -0.000955024 -0.002542812 -0.005900814 7 6 -0.000022294 0.037051421 0.005734382 8 1 0.008926098 -0.008347945 -0.003584773 9 6 -0.203147005 -0.083329066 0.139408139 10 1 -0.164801196 0.017721490 0.122253656 11 1 0.001444503 -0.005375222 0.005433333 12 6 0.021246023 -0.019545254 0.023922372 13 1 -0.010560438 0.006999843 0.001301006 14 6 0.160712949 0.048327674 -0.198703064 15 1 0.001089512 0.007465469 -0.001892357 16 1 0.176167107 -0.008346411 -0.106371562 ------------------------------------------------------------------- Cartesian Forces: Max 0.203147005 RMS 0.068357581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.198412081 RMS 0.032632667 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)= 0.03578563 RMS(Int)= 0.00904924 Iteration 2 RMS(Cart)= 0.00827020 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 2.04010 0.00352 0.01061 0.00000 0.01061 2.05071 R2 2.04133 0.00518 0.01133 0.00000 0.01133 2.05266 R3 2.95019 0.00248 0.02370 0.00000 0.02448 2.97467 R4 2.91512 0.00395 0.00287 0.00000 0.00285 2.91796 R5 2.04133 0.00518 0.01133 0.00000 0.01133 2.05266 R6 2.04010 0.00352 0.01061 0.00000 0.01061 2.05071 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 2.13379 0.02307 0.06474 0.00000 0.06329 2.19708 R11 2.02622 0.00515 0.00247 0.00000 0.00247 2.02869 R12 2.16711 0.19841 0.26243 0.00000 0.26066 2.42777 R13 2.16711 0.19841 0.26243 0.00000 0.26066 2.42777 R14 1.82745 0.06584 0.12887 0.00000 0.13653 1.96398 R15 2.02256 0.00243 0.00032 0.00000 0.00032 2.02288 R16 2.57974 -0.03283 0.01088 0.00000 0.01044 2.59019 R17 2.02622 0.00515 0.00247 0.00000 0.00247 2.02869 R18 2.13379 0.02307 0.06474 0.00000 0.06329 2.19708 A1 1.91152 0.00016 0.00060 0.00000 0.00081 1.91233 A2 1.93169 0.00607 0.01206 0.00000 0.01121 1.94291 A3 1.87300 -0.01192 -0.02215 0.00000 -0.02245 1.85055 A4 1.86858 -0.01128 -0.02459 0.00000 -0.02438 1.84420 A5 1.91972 0.00510 0.00507 0.00000 0.00436 1.92408 A6 1.95948 0.01204 0.02916 0.00000 0.03066 1.99014 A7 1.86858 -0.01128 -0.02459 0.00000 -0.02438 1.84420 A8 1.93169 0.00607 0.01206 0.00000 0.01121 1.94291 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 1.91972 0.00510 0.00507 0.00000 0.00436 1.92408 A12 1.87300 -0.01192 -0.02215 0.00000 -0.02245 1.85055 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 2.07157 -0.01476 -0.01361 0.00000 -0.01430 2.05726 A17 2.13056 0.00685 0.02126 0.00000 0.02154 2.15210 A18 1.69271 -0.01070 -0.00908 0.00000 -0.00830 1.68440 A19 2.08105 0.00791 -0.00766 0.00000 -0.00724 2.07381 A20 2.08970 0.01174 -0.00294 0.00000 -0.00252 2.08718 A21 2.26112 0.01568 0.00152 0.00000 0.00502 2.26614 A22 2.09490 -0.00948 0.00038 0.00000 0.00067 2.09557 A23 2.09826 0.00798 0.00207 0.00000 0.00144 2.09970 A24 2.08992 0.00147 -0.00254 0.00000 -0.00229 2.08762 A25 1.69271 -0.01070 -0.00908 0.00000 -0.00830 1.68440 A26 2.08970 0.01174 -0.00294 0.00000 -0.00252 2.08718 A27 2.13056 0.00685 0.02126 0.00000 0.02154 2.15210 A28 2.07157 -0.01476 -0.01361 0.00000 -0.01430 2.05726 A29 2.08105 0.00791 -0.00766 0.00000 -0.00724 2.07381 A30 2.26112 0.01568 0.00152 0.00000 0.00502 2.26614 D1 1.06265 0.00656 0.00910 0.00000 0.00918 1.07183 D2 -1.01961 0.00977 0.01633 0.00000 0.01673 -1.00288 D3 -3.11207 0.01267 0.01710 0.00000 0.01652 -3.09555 D4 -3.13827 0.00336 0.00186 0.00000 0.00162 -3.13665 D5 1.06265 0.00656 0.00910 0.00000 0.00918 1.07183 D6 -1.02981 0.00946 0.00986 0.00000 0.00896 -1.02085 D7 -1.02981 0.00946 0.00986 0.00000 0.00896 -1.02085 D8 -3.11207 0.01267 0.01710 0.00000 0.01652 -3.09555 D9 1.07865 0.01557 0.01787 0.00000 0.01631 1.09496 D10 0.54499 0.01014 0.01248 0.00000 0.01225 0.55724 D11 -2.61256 0.00790 0.00294 0.00000 0.00226 -2.61030 D12 -1.53319 0.01412 0.02205 0.00000 0.02199 -1.51119 D13 1.59244 0.01188 0.01251 0.00000 0.01201 1.60445 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 -1.53319 0.01412 0.02205 0.00000 0.02199 -1.51119 D19 1.59244 0.01188 0.01251 0.00000 0.01201 1.60445 D20 0.54499 0.01014 0.01248 0.00000 0.01225 0.55724 D21 -2.61256 0.00790 0.00294 0.00000 0.00226 -2.61030 D22 0.03116 -0.00059 0.01752 0.00000 0.01576 0.04692 D23 -3.10982 0.00904 0.01867 0.00000 0.01874 -3.09109 D24 -0.80965 0.02009 0.02138 0.00000 0.02300 -0.78665 D25 -3.12635 -0.00292 0.00802 0.00000 0.00584 -3.12050 D26 0.01586 0.00670 0.00917 0.00000 0.00882 0.02468 D27 2.31602 0.01776 0.01188 0.00000 0.01309 2.32911 D28 -1.20675 0.01387 0.00793 0.00000 0.00881 -1.19794 D29 1.93425 0.00452 0.00680 0.00000 0.00598 1.94024 D30 2.03854 -0.01128 -0.02328 0.00000 -0.02426 2.01429 D31 -1.91783 -0.00336 -0.00479 0.00000 -0.00441 -1.92224 D32 2.03854 -0.01128 -0.02328 0.00000 -0.02426 2.01429 D33 -1.91783 -0.00336 -0.00479 0.00000 -0.00441 -1.92224 D34 -0.80965 0.02009 0.02138 0.00000 0.02300 -0.78665 D35 -3.10982 0.00904 0.01867 0.00000 0.01874 -3.09109 D36 0.03116 -0.00059 0.01752 0.00000 0.01576 0.04692 D37 2.31602 0.01776 0.01188 0.00000 0.01309 2.32911 D38 0.01585 0.00670 0.00917 0.00000 0.00882 0.02467 D39 -3.12635 -0.00292 0.00802 0.00000 0.00584 -3.12050 D40 -1.20675 0.01387 0.00793 0.00000 0.00881 -1.19794 D41 1.93425 0.00452 0.00680 0.00000 0.00598 1.94024 Item Value Threshold Converged? Maximum Force 0.198412 0.000450 NO RMS Force 0.032633 0.000300 NO Maximum Displacement 0.110704 0.001800 NO RMS Displacement 0.043470 0.001200 NO Predicted change in Energy=-9.068731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381840 -0.051159 -1.319900 2 1 0 -0.494090 -0.141370 -2.395493 3 1 0 -1.299785 0.339024 -0.889772 4 6 0 -0.161536 -1.457308 -0.647520 5 1 0 0.759121 -1.845255 -1.073858 6 1 0 -0.979464 -2.134344 -0.871699 7 6 0 -0.058234 -1.408600 0.892371 8 1 0 -0.310002 -2.271054 1.474332 9 6 0 0.384456 -0.273493 1.520294 10 1 0 0.628940 0.652298 0.860842 11 1 0 0.517712 -0.201555 2.583096 12 6 0 0.778432 0.942376 -1.094151 13 1 0 0.947645 1.736737 -1.791468 14 6 0 1.577936 0.831879 0.013691 15 1 0 2.368285 1.521764 0.241475 16 1 0 1.381147 -0.054572 0.739787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085191 0.000000 3 H 1.086221 1.774012 0.000000 4 C 1.574129 2.213074 2.140352 0.000000 5 H 2.140352 2.494089 3.007334 1.086221 0.000000 6 H 2.213074 2.555285 2.494089 1.085191 1.774012 7 C 2.615627 3.550477 2.787772 1.544120 2.173658 8 H 3.569429 4.420972 3.658028 2.277385 2.795997 9 C 2.950143 4.015307 3.003376 2.529614 3.056212 10 H 2.504428 3.534801 2.623503 2.711170 3.161926 11 H 4.008140 5.080719 3.956808 3.532021 4.016632 12 C 1.544120 2.118327 2.173658 2.615627 2.787772 13 H 2.277385 2.443508 2.795997 3.569429 3.658028 14 C 2.529614 3.323353 3.056212 2.950143 3.003376 15 H 3.532021 4.232352 4.016632 4.008140 3.956808 16 H 2.711170 3.654316 3.161926 2.504428 2.623503 6 7 8 9 10 6 H 0.000000 7 C 2.118327 0.000000 8 H 2.443508 1.070464 0.000000 9 C 3.323353 1.370668 2.115333 0.000000 10 H 3.654316 2.172671 3.131128 1.162642 0.000000 11 H 4.232353 2.155741 2.489436 1.073536 1.925511 12 C 3.550477 3.189572 4.255341 2.910134 1.982042 13 H 4.420972 4.255341 5.320668 3.914840 2.883111 14 C 4.015307 2.910134 3.914840 2.217226 1.284721 15 H 5.080719 3.859883 4.804022 2.965452 2.040811 16 H 3.534801 1.982042 2.883111 1.284721 1.039295 11 12 13 14 15 11 H 0.000000 12 C 3.859883 0.000000 13 H 4.804022 1.070464 0.000000 14 C 2.965451 1.370668 2.115333 0.000000 15 H 3.446395 2.155741 2.489435 1.073536 0.000000 16 H 2.040811 2.172671 3.131128 1.162642 1.925511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.688608 -1.195507 -0.381169 2 1 0 1.269146 -2.081975 -0.147100 3 1 0 0.438700 -1.192922 -1.438248 4 6 0 -0.688608 -1.195507 0.381169 5 1 0 -0.438700 -1.192922 1.438248 6 1 0 -1.269146 -2.081975 0.147100 7 6 0 -1.594197 0.008691 0.043349 8 1 0 -2.655696 -0.069983 0.157024 9 6 0 -1.043628 1.192515 -0.373984 10 1 0 0.110394 1.237968 -0.507786 11 1 0 -1.623343 2.072718 -0.578072 12 6 0 1.594197 0.008691 -0.043349 13 1 0 2.655696 -0.069983 -0.157024 14 6 0 1.043628 1.192515 0.373984 15 1 0 1.623343 2.072718 0.578073 16 1 0 -0.110394 1.237968 0.507786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8529693 3.7701663 2.3670688 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 232.2744583920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.424208749 A.U. after 14 cycles Convg = 0.7117D-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 0.009622915 0.002645476 0.004981316 2 1 -0.006117999 -0.005795144 0.001819183 3 1 0.000098758 0.006649770 -0.003389413 4 6 0.000707937 0.005875835 0.009454412 5 1 0.000367858 -0.006264889 0.004041438 6 1 0.001517806 0.002000728 -0.008247209 7 6 0.011027369 0.051663909 0.011011480 8 1 0.006767051 -0.007817607 -0.004392229 9 6 -0.138566953 -0.048516542 0.065957674 10 1 -0.123821990 -0.015045434 0.106941060 11 1 -0.001476769 -0.006237330 0.003845903 12 6 0.026974348 -0.020318594 0.042089782 13 1 -0.009970325 0.005175392 -0.000083862 14 6 0.090990824 0.009273768 -0.132437787 15 1 0.000789928 0.005670889 -0.004805555 16 1 0.131089243 0.021039772 -0.096786193 ------------------------------------------------------------------- Cartesian Forces: Max 0.138566953 RMS 0.048411543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136832422 RMS 0.023258101 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)= 0.03613816 RMS(Int)= 0.00871059 Iteration 2 RMS(Cart)= 0.00816635 RMS(Int)= 0.00100676 Iteration 3 RMS(Cart)= 0.00007427 RMS(Int)= 0.00100195 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05071 -0.00069 0.01062 0.00000 0.01062 2.06133 R2 2.05266 0.00096 0.01134 0.00000 0.01134 2.06400 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 2.05266 0.00096 0.01134 0.00000 0.01134 2.06400 R6 2.05071 -0.00069 0.01062 0.00000 0.01062 2.06133 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 2.19708 -0.01637 0.06334 0.00000 0.06243 2.25950 R11 2.02869 0.00321 0.00247 0.00000 0.00247 2.03116 R12 2.42777 0.13683 0.26086 0.00000 0.25947 2.68724 R13 2.42777 0.13683 0.26086 0.00000 0.25947 2.68724 R14 1.96398 0.04606 0.13664 0.00000 0.14208 2.10606 R15 2.02288 0.00232 0.00032 0.00000 0.00032 2.02321 R16 2.59019 -0.04477 0.01045 0.00000 0.00998 2.60017 R17 2.02869 0.00321 0.00247 0.00000 0.00247 2.03116 R18 2.19708 -0.01637 0.06334 0.00000 0.06243 2.25950 A1 1.91233 -0.00158 0.00081 0.00000 0.00099 1.91332 A2 1.94291 0.00149 0.01122 0.00000 0.01037 1.95328 A3 1.85055 -0.00218 -0.02247 0.00000 -0.02280 1.82775 A4 1.84420 -0.00196 -0.02440 0.00000 -0.02419 1.82001 A5 1.92408 0.00257 0.00437 0.00000 0.00370 1.92778 A6 1.99014 0.00165 0.03068 0.00000 0.03215 2.02228 A7 1.84420 -0.00196 -0.02440 0.00000 -0.02419 1.82001 A8 1.94291 0.00149 0.01122 0.00000 0.01037 1.95328 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 1.92408 0.00257 0.00437 0.00000 0.00370 1.92778 A12 1.85055 -0.00218 -0.02247 0.00000 -0.02280 1.82775 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 2.05726 -0.00899 -0.01432 0.00000 -0.01506 2.04220 A17 2.15210 0.00208 0.02156 0.00000 0.02192 2.17402 A18 1.68440 -0.00900 -0.00831 0.00000 -0.00804 1.67636 A19 2.07381 0.00689 -0.00725 0.00000 -0.00688 2.06693 A20 2.08718 0.01035 -0.00252 0.00000 -0.00224 2.08494 A21 2.26614 0.00918 0.00503 0.00000 0.00760 2.27375 A22 2.09557 -0.01155 0.00067 0.00000 0.00099 2.09655 A23 2.09970 0.01017 0.00144 0.00000 0.00078 2.10048 A24 2.08762 0.00134 -0.00230 0.00000 -0.00204 2.08558 A25 1.68440 -0.00900 -0.00831 0.00000 -0.00804 1.67636 A26 2.08718 0.01035 -0.00252 0.00000 -0.00224 2.08494 A27 2.15210 0.00208 0.02156 0.00000 0.02192 2.17402 A28 2.05726 -0.00899 -0.01432 0.00000 -0.01506 2.04220 A29 2.07381 0.00689 -0.00725 0.00000 -0.00688 2.06693 A30 2.26614 0.00918 0.00503 0.00000 0.00760 2.27375 D1 1.07183 0.00578 0.00918 0.00000 0.00926 1.08109 D2 -1.00288 0.00806 0.01674 0.00000 0.01712 -0.98576 D3 -3.09555 0.00862 0.01653 0.00000 0.01597 -3.07958 D4 -3.13665 0.00351 0.00163 0.00000 0.00139 -3.13526 D5 1.07183 0.00578 0.00918 0.00000 0.00926 1.08109 D6 -1.02085 0.00635 0.00897 0.00000 0.00811 -1.01274 D7 -1.02085 0.00635 0.00897 0.00000 0.00811 -1.01274 D8 -3.09555 0.00862 0.01653 0.00000 0.01597 -3.07958 D9 1.09496 0.00919 0.01632 0.00000 0.01483 1.10978 D10 0.55724 0.00894 0.01226 0.00000 0.01202 0.56927 D11 -2.61030 0.00751 0.00226 0.00000 0.00162 -2.60868 D12 -1.51119 0.01072 0.02201 0.00000 0.02193 -1.48927 D13 1.60445 0.00929 0.01201 0.00000 0.01152 1.61597 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 -1.51119 0.01072 0.02201 0.00000 0.02193 -1.48927 D19 1.60445 0.00929 0.01201 0.00000 0.01152 1.61597 D20 0.55724 0.00894 0.01226 0.00000 0.01202 0.56927 D21 -2.61030 0.00751 0.00226 0.00000 0.00162 -2.60868 D22 0.04692 -0.00028 0.01577 0.00000 0.01435 0.06127 D23 -3.09109 0.00596 0.01875 0.00000 0.01878 -3.07230 D24 -0.78665 0.01322 0.02302 0.00000 0.02412 -0.76253 D25 -3.12050 -0.00189 0.00585 0.00000 0.00405 -3.11645 D26 0.02468 0.00435 0.00883 0.00000 0.00849 0.03317 D27 2.32911 0.01161 0.01310 0.00000 0.01382 2.34293 D28 -1.19794 0.01058 0.00882 0.00000 0.00945 -1.18848 D29 1.94024 0.00462 0.00599 0.00000 0.00536 1.94559 D30 2.01429 -0.00559 -0.02427 0.00000 -0.02506 1.98923 D31 -1.92224 -0.00351 -0.00441 0.00000 -0.00425 -1.92648 D32 2.01429 -0.00559 -0.02427 0.00000 -0.02506 1.98923 D33 -1.92224 -0.00351 -0.00441 0.00000 -0.00425 -1.92648 D34 -0.78665 0.01322 0.02302 0.00000 0.02412 -0.76253 D35 -3.09109 0.00596 0.01875 0.00000 0.01878 -3.07230 D36 0.04692 -0.00028 0.01577 0.00000 0.01435 0.06127 D37 2.32911 0.01161 0.01310 0.00000 0.01382 2.34293 D38 0.02467 0.00435 0.00883 0.00000 0.00849 0.03317 D39 -3.12050 -0.00189 0.00585 0.00000 0.00405 -3.11645 D40 -1.19794 0.01058 0.00882 0.00000 0.00945 -1.18849 D41 1.94024 0.00462 0.00599 0.00000 0.00536 1.94560 Item Value Threshold Converged? Maximum Force 0.136832 0.000450 NO RMS Force 0.023258 0.000300 NO Maximum Displacement 0.107906 0.001800 NO RMS Displacement 0.043777 0.001200 NO Predicted change in Energy=-5.730902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362442 -0.043358 -1.325145 2 1 0 -0.475831 -0.134649 -2.406198 3 1 0 -1.285197 0.348078 -0.891267 4 6 0 -0.170748 -1.456707 -0.628041 5 1 0 0.755525 -1.845241 -1.057003 6 1 0 -0.992855 -2.137048 -0.854190 7 6 0 -0.086605 -1.441587 0.915229 8 1 0 -0.333660 -2.319870 1.475446 9 6 0 0.346419 -0.315547 1.576867 10 1 0 0.584747 0.648016 0.910242 11 1 0 0.489010 -0.250081 2.640197 12 6 0 0.793789 0.964630 -1.135194 13 1 0 0.936969 1.757233 -1.840559 14 6 0 1.619456 0.876806 -0.038015 15 1 0 2.403078 1.575313 0.192884 16 1 0 1.437068 -0.040616 0.706776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090810 0.000000 3 H 1.092222 1.784129 0.000000 4 C 1.587532 2.236684 2.137413 0.000000 5 H 2.137413 2.502537 3.000444 1.092222 0.000000 6 H 2.236684 2.585661 2.502537 1.090810 1.784129 7 C 2.655261 3.590469 2.811219 1.545636 2.182160 8 H 3.609245 4.456744 3.691165 2.279528 2.797302 9 C 2.999707 4.071072 3.032203 2.536006 3.073207 10 H 2.524306 3.568777 2.613827 2.714212 3.180495 11 H 4.060990 5.139100 3.997104 3.545787 4.035450 12 C 1.545636 2.106134 2.182160 2.655261 2.811219 13 H 2.279528 2.427997 2.797302 3.609245 3.691165 14 C 2.536006 3.319874 3.073207 2.999707 3.032203 15 H 3.545787 4.238786 4.035450 4.060990 3.997104 16 H 2.714212 3.654946 3.180495 2.524306 2.613827 6 7 8 9 10 6 H 0.000000 7 C 2.106134 0.000000 8 H 2.427997 1.070635 0.000000 9 C 3.319874 1.375951 2.118987 0.000000 10 H 3.654946 2.194807 3.157732 1.195676 0.000000 11 H 4.238787 2.174059 2.513455 1.074844 1.951534 12 C 3.590469 3.281647 4.344482 3.032205 2.080325 13 H 4.456744 4.344482 5.406770 4.040293 2.986860 14 C 4.071072 3.032205 4.040293 2.377009 1.422026 15 H 5.139100 3.977686 4.930228 3.117788 2.163518 16 H 3.568777 2.080325 2.986860 1.422027 1.114479 11 12 13 14 15 11 H 0.000000 12 C 3.977686 0.000000 13 H 4.930228 1.070635 0.000000 14 C 3.117788 1.375951 2.118987 0.000000 15 H 3.603479 2.174059 2.513455 1.074844 0.000000 16 H 2.163517 2.194807 3.157732 1.195676 1.951534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.697598 -1.185935 -0.378711 2 1 0 1.283849 -2.077471 -0.152128 3 1 0 0.429344 -1.182583 -1.437473 4 6 0 -0.697598 -1.185935 0.378711 5 1 0 -0.429344 -1.182583 1.437473 6 1 0 -1.283849 -2.077471 0.152129 7 6 0 -1.639851 -0.003847 0.056504 8 1 0 -2.695713 -0.102840 0.203525 9 6 0 -1.126153 1.195698 -0.379899 10 1 0 0.055509 1.249009 -0.554468 11 1 0 -1.710989 2.078386 -0.564607 12 6 0 1.639851 -0.003847 -0.056504 13 1 0 2.695713 -0.102840 -0.203525 14 6 0 1.126153 1.195698 0.379898 15 1 0 1.710989 2.078386 0.564608 16 1 0 -0.055509 1.249009 0.554468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8597690 3.5231912 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 228.8503062626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.487542155 A.U. after 13 cycles Convg = 0.4471D-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 0.001278192 0.002122159 0.006171324 2 1 -0.007186637 -0.008808317 0.006189896 3 1 0.003611521 0.007289370 -0.006614917 4 6 0.005136497 0.003168946 0.002792197 5 1 -0.003401883 -0.007116454 0.006907858 6 1 0.003992120 0.006173355 -0.010653718 7 6 0.019811839 0.063493574 0.015854446 8 1 0.005063786 -0.007239363 -0.005087883 9 6 -0.095450107 -0.022776521 0.014090404 10 1 -0.096759234 -0.037961407 0.097515950 11 1 -0.003454192 -0.006500004 0.001875945 12 6 0.032123208 -0.020655499 0.056716375 13 1 -0.009477318 0.003598885 -0.001079338 14 6 0.043399389 -0.020157067 -0.086823014 15 1 0.000044038 0.003687267 -0.006640989 16 1 0.101268781 0.041681075 -0.091214536 ------------------------------------------------------------------- Cartesian Forces: Max 0.101268781 RMS 0.038351152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094846918 RMS 0.019154124 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)= 0.03645992 RMS(Int)= 0.00844493 Iteration 2 RMS(Cart)= 0.00810984 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 2.06133 -0.00465 0.01062 0.00000 0.01062 2.07196 R2 2.06400 -0.00307 0.01135 0.00000 0.01135 2.07535 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 2.06400 -0.00307 0.01135 0.00000 0.01135 2.07535 R6 2.06133 -0.00465 0.01062 0.00000 0.01062 2.07196 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 2.60968 R10 2.25950 -0.04655 0.06245 0.00000 0.06185 2.32135 R11 2.03116 0.00100 0.00247 0.00000 0.00247 2.03363 R12 2.68724 0.09485 0.25959 0.00000 0.25851 2.94576 R13 2.68724 0.09485 0.25959 0.00000 0.25851 2.94576 R14 2.10606 0.03445 0.14214 0.00000 0.14607 2.25213 R15 2.02321 0.00211 0.00032 0.00000 0.00032 2.02353 R16 2.60017 -0.05438 0.00999 0.00000 0.00951 2.60968 R17 2.03116 0.00100 0.00247 0.00000 0.00247 2.03363 R18 2.25950 -0.04655 0.06245 0.00000 0.06185 2.32135 A1 1.91332 -0.00313 0.00099 0.00000 0.00114 1.91445 A2 1.95328 -0.00224 0.01038 0.00000 0.00954 1.96282 A3 1.82775 0.00563 -0.02281 0.00000 -0.02315 1.80460 A4 1.82001 0.00529 -0.02420 0.00000 -0.02398 1.79603 A5 1.92778 0.00080 0.00370 0.00000 0.00308 1.93087 A6 2.02228 -0.00662 0.03216 0.00000 0.03355 2.05584 A7 1.82001 0.00529 -0.02420 0.00000 -0.02398 1.79603 A8 1.95328 -0.00224 0.01038 0.00000 0.00954 1.96282 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 1.92778 0.00080 0.00370 0.00000 0.00308 1.93087 A12 1.82775 0.00563 -0.02281 0.00000 -0.02315 1.80460 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 2.04220 -0.00484 -0.01507 0.00000 -0.01583 2.02637 A17 2.17402 -0.00090 0.02193 0.00000 0.02234 2.19636 A18 1.67636 -0.00805 -0.00804 0.00000 -0.00813 1.66823 A19 2.06693 0.00571 -0.00688 0.00000 -0.00656 2.06037 A20 2.08494 0.00931 -0.00224 0.00000 -0.00205 2.08289 A21 2.27375 0.00410 0.00761 0.00000 0.00950 2.28324 A22 2.09655 -0.01346 0.00099 0.00000 0.00132 2.09787 A23 2.10048 0.01261 0.00078 0.00000 0.00009 2.10057 A24 2.08558 0.00083 -0.00204 0.00000 -0.00179 2.08380 A25 1.67636 -0.00805 -0.00804 0.00000 -0.00813 1.66823 A26 2.08494 0.00931 -0.00224 0.00000 -0.00205 2.08289 A27 2.17402 -0.00090 0.02193 0.00000 0.02234 2.19636 A28 2.04220 -0.00484 -0.01507 0.00000 -0.01583 2.02637 A29 2.06693 0.00571 -0.00688 0.00000 -0.00656 2.06037 A30 2.27375 0.00410 0.00761 0.00000 0.00950 2.28324 D1 1.08109 0.00533 0.00926 0.00000 0.00933 1.09041 D2 -0.98576 0.00704 0.01713 0.00000 0.01748 -0.96827 D3 -3.07958 0.00622 0.01598 0.00000 0.01544 -3.06414 D4 -3.13526 0.00361 0.00139 0.00000 0.00117 -3.13409 D5 1.08109 0.00533 0.00926 0.00000 0.00933 1.09041 D6 -1.01274 0.00450 0.00811 0.00000 0.00729 -1.00545 D7 -1.01274 0.00450 0.00811 0.00000 0.00729 -1.00545 D8 -3.07958 0.00622 0.01598 0.00000 0.01544 -3.06414 D9 1.10978 0.00539 0.01483 0.00000 0.01340 1.12319 D10 0.56927 0.00837 0.01203 0.00000 0.01179 0.58106 D11 -2.60868 0.00776 0.00162 0.00000 0.00101 -2.60766 D12 -1.48927 0.00850 0.02194 0.00000 0.02182 -1.46745 D13 1.61597 0.00788 0.01153 0.00000 0.01104 1.62701 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 -1.48927 0.00850 0.02194 0.00000 0.02182 -1.46745 D19 1.61597 0.00788 0.01153 0.00000 0.01104 1.62701 D20 0.56927 0.00837 0.01203 0.00000 0.01179 0.58106 D21 -2.60868 0.00776 0.00162 0.00000 0.00101 -2.60766 D22 0.06127 0.00026 0.01435 0.00000 0.01318 0.07445 D23 -3.07230 0.00391 0.01879 0.00000 0.01881 -3.05349 D24 -0.76253 0.00833 0.02413 0.00000 0.02482 -0.73771 D25 -3.11645 -0.00065 0.00406 0.00000 0.00255 -3.11390 D26 0.03317 0.00300 0.00849 0.00000 0.00818 0.04135 D27 2.34293 0.00742 0.01383 0.00000 0.01419 2.35712 D28 -1.18848 0.00853 0.00945 0.00000 0.00992 -1.17857 D29 1.94559 0.00507 0.00536 0.00000 0.00489 1.95048 D30 1.98923 -0.00172 -0.02507 0.00000 -0.02568 1.96355 D31 -1.92648 -0.00353 -0.00425 0.00000 -0.00422 -1.93071 D32 1.98923 -0.00172 -0.02507 0.00000 -0.02568 1.96355 D33 -1.92648 -0.00353 -0.00425 0.00000 -0.00422 -1.93071 D34 -0.76253 0.00833 0.02413 0.00000 0.02482 -0.73771 D35 -3.07230 0.00391 0.01879 0.00000 0.01881 -3.05349 D36 0.06127 0.00026 0.01435 0.00000 0.01318 0.07445 D37 2.34293 0.00742 0.01383 0.00000 0.01419 2.35712 D38 0.03317 0.00300 0.00849 0.00000 0.00818 0.04135 D39 -3.11645 -0.00065 0.00406 0.00000 0.00255 -3.11390 D40 -1.18849 0.00853 0.00945 0.00000 0.00992 -1.17857 D41 1.94560 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 0.107455 0.001800 NO RMS Displacement 0.044085 0.001200 NO Predicted change in Energy=-3.335320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341848 -0.035351 -1.329850 2 1 0 -0.456050 -0.128665 -2.416319 3 1 0 -1.269401 0.357906 -0.892707 4 6 0 -0.179988 -1.455349 -0.607471 5 1 0 0.751780 -1.845129 -1.038723 6 1 0 -1.006814 -2.138231 -0.835935 7 6 0 -0.115396 -1.475164 0.938231 8 1 0 -0.358570 -2.368593 1.476077 9 6 0 0.309170 -0.359941 1.633315 10 1 0 0.542840 0.640285 0.959580 11 1 0 0.460832 -0.300363 2.697060 12 6 0 0.809177 0.987152 -1.176923 13 1 0 0.926526 1.776795 -1.890590 14 6 0 1.659463 0.923475 -0.090609 15 1 0 2.436653 1.630047 0.143563 16 1 0 1.490347 -0.023505 0.673330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096433 0.000000 3 H 1.098226 1.794348 0.000000 4 C 1.601382 2.260140 2.134496 0.000000 5 H 2.134496 2.510553 2.993302 1.098226 0.000000 6 H 2.260140 2.615208 2.510553 1.096433 1.794348 7 C 2.696022 3.630718 2.836231 1.547178 2.190255 8 H 3.649318 4.491941 3.724855 2.281902 2.798413 9 C 3.051153 4.127782 3.063981 2.541715 3.088928 10 H 2.545712 3.603576 2.606707 2.714740 3.195959 11 H 4.114672 5.197768 4.038991 3.558731 4.053027 12 C 1.547178 2.093310 2.190255 2.696022 2.836231 13 H 2.281902 2.412195 2.798413 3.649318 3.724855 14 C 2.541715 3.315316 3.088928 3.051153 3.063981 15 H 3.558731 4.244266 4.053027 4.114672 4.038990 16 H 2.714740 3.653143 3.195959 2.545712 2.606707 6 7 8 9 10 6 H 0.000000 7 C 2.093310 0.000000 8 H 2.412195 1.070807 0.000000 9 C 3.315316 1.380985 2.122565 0.000000 10 H 3.653143 2.215594 3.183184 1.228403 0.000000 11 H 4.244266 2.192185 2.537676 1.076152 1.977468 12 C 3.630718 3.375161 4.434306 3.156281 2.180802 13 H 4.491941 4.434306 5.492738 4.167095 3.092303 14 C 4.127782 3.156281 4.167095 2.538181 1.558827 15 H 5.197768 4.097168 5.057469 3.271941 2.287364 16 H 3.603576 2.180802 3.092303 1.558827 1.191774 11 12 13 14 15 11 H 0.000000 12 C 4.097168 0.000000 13 H 5.057468 1.070807 0.000000 14 C 3.271940 1.380985 2.122565 0.000000 15 H 3.761741 2.192185 2.537675 1.076152 0.000000 16 H 2.287364 2.215594 3.183184 1.228403 1.977468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.707456 -1.175262 -0.374983 2 1 0 1.298448 -2.072070 -0.154468 3 1 0 0.422836 -1.171244 -1.435679 4 6 0 -0.707456 -1.175262 0.374983 5 1 0 -0.422836 -1.171244 1.435679 6 1 0 -1.298448 -2.072070 0.154468 7 6 0 -1.686178 -0.016766 0.068797 8 1 0 -2.735259 -0.136679 0.246776 9 6 0 -1.209897 1.198180 -0.383068 10 1 0 -0.001634 1.259701 -0.595885 11 1 0 -1.798793 2.083383 -0.549559 12 6 0 1.686178 -0.016766 -0.068797 13 1 0 2.735259 -0.136679 -0.246776 14 6 0 1.209897 1.198180 0.383068 15 1 0 1.798793 2.083383 0.549560 16 1 0 0.001634 1.259701 0.595885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8749508 3.2944754 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 225.6789811076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.524694802 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 -0.007009275 0.002389255 0.006908175 2 1 -0.008424338 -0.011668982 0.010364723 3 1 0.006947201 0.007882696 -0.009720473 4 6 0.009549645 -0.000293841 -0.003358392 5 1 -0.007020770 -0.007943381 0.009617679 6 1 0.006460988 0.010049533 -0.013108190 7 6 0.026996934 0.073506569 0.020891971 8 1 0.003677747 -0.006731031 -0.005772339 9 6 -0.066350214 -0.005072655 -0.022665889 10 1 -0.076301471 -0.053951065 0.090003022 11 1 -0.004916351 -0.006619180 -0.000125466 12 6 0.037315683 -0.020458985 0.068974490 13 1 -0.009150027 0.002217260 -0.001874304 14 6 0.010083461 -0.041338479 -0.055957930 15 1 -0.000892485 0.001827914 -0.007991351 16 1 0.079033271 0.056204373 -0.086185725 ------------------------------------------------------------------- Cartesian Forces: Max 0.090003022 RMS 0.034836334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067926749 RMS 0.018462700 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)= 0.03674033 RMS(Int)= 0.00823887 Iteration 2 RMS(Cart)= 0.00808984 RMS(Int)= 0.00069381 Iteration 3 RMS(Cart)= 0.00005938 RMS(Int)= 0.00069001 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00069001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07196 -0.00840 0.01063 0.00000 0.01063 2.08258 R2 2.07535 -0.00691 0.01135 0.00000 0.01135 2.08669 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 2.07535 -0.00691 0.01135 0.00000 0.01135 2.08669 R6 2.07196 -0.00840 0.01063 0.00000 0.01063 2.08258 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 2.60968 -0.06252 0.00952 0.00000 0.00905 2.61873 R10 2.32135 -0.06793 0.06186 0.00000 0.06143 2.38277 R11 2.03363 -0.00118 0.00247 0.00000 0.00247 2.03611 R12 2.94576 0.06466 0.25859 0.00000 0.25776 3.20352 R13 2.94576 0.06466 0.25859 0.00000 0.25776 3.20352 R14 2.25213 0.02706 0.14611 0.00000 0.14899 2.40112 R15 2.02353 0.00188 0.00032 0.00000 0.00032 2.02386 R16 2.60968 -0.06252 0.00952 0.00000 0.00905 2.61873 R17 2.03363 -0.00118 0.00247 0.00000 0.00247 2.03611 R18 2.32135 -0.06793 0.06186 0.00000 0.06143 2.38277 A1 1.91445 -0.00450 0.00114 0.00000 0.00125 1.91570 A2 1.96282 -0.00558 0.00954 0.00000 0.00873 1.97155 A3 1.80460 0.01209 -0.02316 0.00000 -0.02350 1.78109 A4 1.79603 0.01109 -0.02399 0.00000 -0.02377 1.77226 A5 1.93087 -0.00064 0.00308 0.00000 0.00251 1.93338 A6 2.05584 -0.01309 0.03356 0.00000 0.03487 2.09071 A7 1.79603 0.01109 -0.02399 0.00000 -0.02377 1.77226 A8 1.96282 -0.00558 0.00954 0.00000 0.00873 1.97155 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 1.93087 -0.00064 0.00308 0.00000 0.00251 1.93338 A12 1.80460 0.01209 -0.02316 0.00000 -0.02350 1.78109 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 2.02637 -0.00205 -0.01584 0.00000 -0.01661 2.00976 A17 2.19636 -0.00278 0.02235 0.00000 0.02279 2.21915 A18 1.66823 -0.00730 -0.00814 0.00000 -0.00848 1.65975 A19 2.06037 0.00480 -0.00656 0.00000 -0.00627 2.05411 A20 2.08289 0.00867 -0.00205 0.00000 -0.00193 2.08096 A21 2.28324 0.00088 0.00950 0.00000 0.01089 2.29413 A22 2.09787 -0.01533 0.00132 0.00000 0.00165 2.09953 A23 2.10057 0.01511 0.00009 0.00000 -0.00061 2.09996 A24 2.08380 0.00023 -0.00179 0.00000 -0.00155 2.08225 A25 1.66823 -0.00730 -0.00814 0.00000 -0.00848 1.65975 A26 2.08289 0.00867 -0.00205 0.00000 -0.00193 2.08096 A27 2.19636 -0.00278 0.02235 0.00000 0.02279 2.21915 A28 2.02637 -0.00205 -0.01584 0.00000 -0.01661 2.00976 A29 2.06037 0.00480 -0.00656 0.00000 -0.00627 2.05411 A30 2.28324 0.00088 0.00950 0.00000 0.01089 2.29413 D1 1.09041 0.00509 0.00933 0.00000 0.00939 1.09980 D2 -0.96827 0.00655 0.01749 0.00000 0.01781 -0.95047 D3 -3.06414 0.00490 0.01545 0.00000 0.01492 -3.04922 D4 -3.13409 0.00363 0.00117 0.00000 0.00097 -3.13312 D5 1.09041 0.00509 0.00933 0.00000 0.00939 1.09980 D6 -1.00545 0.00344 0.00729 0.00000 0.00650 -0.99895 D7 -1.00545 0.00344 0.00729 0.00000 0.00650 -0.99895 D8 -3.06414 0.00490 0.01545 0.00000 0.01492 -3.04922 D9 1.12319 0.00326 0.01341 0.00000 0.01204 1.13522 D10 0.58106 0.00819 0.01180 0.00000 0.01157 0.59263 D11 -2.60766 0.00832 0.00101 0.00000 0.00043 -2.60723 D12 -1.46745 0.00711 0.02183 0.00000 0.02169 -1.44576 D13 1.62701 0.00724 0.01104 0.00000 0.01056 1.63757 D14 2.75772 0.00208 0.02776 0.00000 0.02667 2.78439 D15 -0.43101 0.00221 0.01697 0.00000 0.01554 -0.41547 D16 2.75772 0.00208 0.02776 0.00000 0.02667 2.78439 D17 -0.43101 0.00221 0.01697 0.00000 0.01554 -0.41546 D18 -1.46745 0.00711 0.02183 0.00000 0.02169 -1.44576 D19 1.62701 0.00724 0.01104 0.00000 0.01056 1.63757 D20 0.58106 0.00819 0.01180 0.00000 0.01157 0.59263 D21 -2.60766 0.00832 0.00101 0.00000 0.00043 -2.60723 D22 0.07445 0.00059 0.01318 0.00000 0.01220 0.08664 D23 -3.05349 0.00253 0.01882 0.00000 0.01884 -3.03465 D24 -0.73771 0.00523 0.02483 0.00000 0.02522 -0.71249 D25 -3.11390 0.00029 0.00255 0.00000 0.00126 -3.11264 D26 0.04135 0.00223 0.00818 0.00000 0.00790 0.04925 D27 2.35712 0.00493 0.01419 0.00000 0.01429 2.37141 D28 -1.17857 0.00744 0.00992 0.00000 0.01027 -1.16830 D29 1.95048 0.00560 0.00489 0.00000 0.00454 1.95502 D30 1.96355 0.00056 -0.02569 0.00000 -0.02617 1.93738 D31 -1.93071 -0.00355 -0.00423 0.00000 -0.00430 -1.93501 D32 1.96355 0.00056 -0.02569 0.00000 -0.02617 1.93738 D33 -1.93071 -0.00355 -0.00423 0.00000 -0.00430 -1.93501 D34 -0.73771 0.00523 0.02483 0.00000 0.02522 -0.71249 D35 -3.05349 0.00253 0.01882 0.00000 0.01884 -3.03465 D36 0.07445 0.00059 0.01318 0.00000 0.01220 0.08664 D37 2.35712 0.00493 0.01419 0.00000 0.01429 2.37141 D38 0.04135 0.00223 0.00818 0.00000 0.00790 0.04925 D39 -3.11390 0.00029 0.00255 0.00000 0.00126 -3.11264 D40 -1.17857 0.00744 0.00992 0.00000 0.01027 -1.16830 D41 1.95048 0.00560 0.00489 0.00000 0.00454 1.95502 Item Value Threshold Converged? Maximum Force 0.067927 0.000450 NO RMS Force 0.018463 0.000300 NO Maximum Displacement 0.106850 0.001800 NO RMS Displacement 0.044377 0.001200 NO Predicted change in Energy=-1.570932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320068 -0.027130 -1.333903 2 1 0 -0.434829 -0.123346 -2.425737 3 1 0 -1.252413 0.368441 -0.893923 4 6 0 -0.189162 -1.453172 -0.585803 5 1 0 0.747993 -1.844776 -1.019061 6 1 0 -1.021181 -2.137897 -0.816941 7 6 0 -0.144596 -1.509215 0.961300 8 1 0 -0.384681 -2.417118 1.476146 9 6 0 0.272574 -0.406486 1.689536 10 1 0 0.503048 0.629434 1.008620 11 1 0 0.433013 -0.352224 2.753602 12 6 0 0.824586 1.009826 -1.219264 13 1 0 0.916281 1.795331 -1.941461 14 6 0 1.698025 0.971641 -0.144082 15 1 0 2.469103 1.685728 0.093492 16 1 0 1.541030 -0.003670 0.639508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102056 0.000000 3 H 1.104231 1.804647 0.000000 4 C 1.615669 2.283451 2.131600 0.000000 5 H 2.131600 2.518159 2.985903 1.104231 0.000000 6 H 2.283451 2.643946 2.518159 1.102056 1.804647 7 C 2.737758 3.671087 2.862640 1.548759 2.197987 8 H 3.689525 4.526433 3.758926 2.284524 2.799390 9 C 3.104242 4.185218 3.098445 2.546747 3.103418 10 H 2.568270 3.638831 2.601813 2.712672 3.208302 11 H 4.168994 5.256528 4.082213 3.570829 4.069388 12 C 1.548759 2.079851 2.197987 2.737758 2.862639 13 H 2.284524 2.396110 2.799390 3.689525 3.758926 14 C 2.546747 3.309685 3.103418 3.104242 3.098445 15 H 3.570829 4.248774 4.069388 4.168994 4.082213 16 H 2.712672 3.648844 3.208302 2.568270 2.601813 6 7 8 9 10 6 H 0.000000 7 C 2.079851 0.000000 8 H 2.396110 1.070979 0.000000 9 C 3.309685 1.385775 2.126067 0.000000 10 H 3.648844 2.235062 3.207510 1.260909 0.000000 11 H 4.248775 2.210115 2.562090 1.077461 2.003377 12 C 3.671087 3.469833 4.524545 3.282038 2.282882 13 H 4.526433 4.524545 5.578286 4.294938 3.198915 14 C 4.185218 3.282038 4.294938 2.700611 1.695228 15 H 5.256528 4.218077 5.185476 3.427747 2.412175 16 H 3.638831 2.282882 3.198915 1.695228 1.270618 11 12 13 14 15 11 H 0.000000 12 C 4.218077 0.000000 13 H 5.185476 1.070979 0.000000 14 C 3.427747 1.385775 2.126067 0.000000 15 H 3.921109 2.210115 2.562090 1.077461 0.000000 16 H 2.412175 2.235061 3.207510 1.260909 2.003377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.718100 -1.163410 -0.370040 2 1 0 1.312942 -2.065701 -0.154257 3 1 0 0.418943 -1.158826 -1.432966 4 6 0 -0.718100 -1.163410 0.370040 5 1 0 -0.418943 -1.158826 1.432966 6 1 0 -1.312942 -2.065701 0.154257 7 6 0 -1.733065 -0.030072 0.080137 8 1 0 -2.774361 -0.171489 0.286773 9 6 0 -1.294592 1.199892 -0.383869 10 1 0 -0.060410 1.269918 -0.632431 11 1 0 -1.886618 2.087635 -0.533334 12 6 0 1.733065 -0.030072 -0.080137 13 1 0 2.774361 -0.171489 -0.286773 14 6 0 1.294592 1.199892 0.383869 15 1 0 1.886618 2.087635 0.533335 16 1 0 0.060410 1.269918 0.632430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8988526 3.0831310 2.0911139 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 222.7263296457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.542992301 A.U. after 12 cycles Convg = 0.2806D-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 -0.015300725 0.003319207 0.007171410 2 1 -0.009802707 -0.014400686 0.014363944 3 1 0.010121032 0.008428377 -0.012728278 4 6 0.013901244 -0.004473537 -0.009126936 5 1 -0.010513349 -0.008751978 0.012180087 6 1 0.008916557 0.013669751 -0.015602201 7 6 0.032999246 0.082158761 0.026280697 8 1 0.002524106 -0.006287116 -0.006473779 9 6 -0.046588884 0.006910785 -0.049059718 10 1 -0.060275600 -0.065079535 0.083726781 11 1 -0.006091955 -0.006736989 -0.002051164 12 6 0.042692030 -0.019725612 0.079485588 13 1 -0.008969511 0.000970676 -0.002532641 14 6 -0.013661103 -0.056607442 -0.035130009 15 1 -0.001898944 0.000145870 -0.009114736 16 1 0.061948563 0.066459467 -0.081389043 ------------------------------------------------------------------- Cartesian Forces: Max 0.083726781 RMS 0.034970127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082831911 RMS 0.019398938 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 --- 0.52097 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=-8.76284379D-02. Quartic linear search produced a step of 0.92658. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.04427790 RMS(Int)= 0.02198231 Iteration 2 RMS(Cart)= 0.02138334 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 2.08258 -0.01195 0.00985 -0.02337 -0.01352 2.06906 R2 2.08669 -0.01060 0.01052 -0.02078 -0.01027 2.07643 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 2.08669 -0.01060 0.01052 -0.02078 -0.01027 2.07643 R6 2.08258 -0.01195 0.00985 -0.02337 -0.01352 2.06906 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 2.61873 -0.06951 0.00839 -0.10039 -0.09247 2.52626 R10 2.38277 -0.08283 0.05692 -0.15364 -0.09712 2.28566 R11 2.03611 -0.00327 0.00229 -0.00790 -0.00561 2.03050 R12 3.20352 0.04253 0.23884 0.11656 0.35064 3.55415 R13 3.20352 0.04253 0.23884 0.11656 0.35064 3.55415 R14 2.40112 0.02214 0.13805 0.08029 0.22944 2.63056 R15 2.02386 0.00165 0.00030 0.00290 0.00320 2.02706 R16 2.61873 -0.06951 0.00839 -0.10039 -0.09247 2.52626 R17 2.03611 -0.00327 0.00229 -0.00790 -0.00561 2.03050 R18 2.38277 -0.08283 0.05692 -0.15364 -0.09712 2.28566 A1 1.91570 -0.00575 0.00115 -0.02296 -0.02102 1.89468 A2 1.97155 -0.00874 0.00809 -0.05964 -0.05209 1.91946 A3 1.78109 0.01771 -0.02178 0.06837 0.04568 1.82677 A4 1.77226 0.01590 -0.02202 0.06883 0.04669 1.81895 A5 1.93338 -0.00196 0.00233 -0.01767 -0.01607 1.91731 A6 2.09071 -0.01821 0.03231 -0.04302 -0.00860 2.08211 A7 1.77226 0.01590 -0.02202 0.06883 0.04669 1.81895 A8 1.97155 -0.00874 0.00809 -0.05964 -0.05209 1.91946 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 1.93338 -0.00196 0.00233 -0.01767 -0.01607 1.91731 A12 1.78109 0.01771 -0.02178 0.06837 0.04568 1.82677 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 2.00976 -0.00026 -0.01539 -0.00525 -0.02202 1.98774 A17 2.21915 -0.00395 0.02111 -0.00821 0.01379 2.23294 A18 1.65975 -0.00665 -0.00786 -0.02669 -0.03444 1.62531 A19 2.05411 0.00420 -0.00581 0.01335 0.00788 2.06199 A20 2.08096 0.00837 -0.00179 0.02335 0.02283 2.10378 A21 2.29413 -0.00092 0.01009 -0.00932 0.00599 2.30012 A22 2.09953 -0.01721 0.00153 -0.05223 -0.05051 2.04901 A23 2.09996 0.01762 -0.00056 0.04609 0.04513 2.14509 A24 2.08225 -0.00037 -0.00144 0.00643 0.00514 2.08739 A25 1.65975 -0.00665 -0.00786 -0.02669 -0.03444 1.62531 A26 2.08096 0.00837 -0.00179 0.02335 0.02283 2.10379 A27 2.21915 -0.00395 0.02111 -0.00821 0.01379 2.23294 A28 2.00976 -0.00026 -0.01539 -0.00525 -0.02202 1.98774 A29 2.05411 0.00420 -0.00581 0.01335 0.00788 2.06199 A30 2.29413 -0.00092 0.01009 -0.00932 0.00599 2.30012 D1 1.09980 0.00498 0.00870 0.02530 0.03411 1.13391 D2 -0.95047 0.00640 0.01650 0.03899 0.05638 -0.89409 D3 -3.04922 0.00427 0.01383 0.03186 0.04581 -3.00340 D4 -3.13312 0.00357 0.00090 0.01161 0.01184 -3.12128 D5 1.09980 0.00498 0.00870 0.02530 0.03411 1.13391 D6 -0.99895 0.00285 0.00602 0.01817 0.02354 -0.97541 D7 -0.99895 0.00285 0.00602 0.01817 0.02354 -0.97541 D8 -3.04922 0.00427 0.01383 0.03186 0.04581 -3.00340 D9 1.13522 0.00214 0.01115 0.02473 0.03524 1.17046 D10 0.59263 0.00823 0.01072 0.03746 0.04814 0.64077 D11 -2.60723 0.00904 0.00040 0.04343 0.04352 -2.56371 D12 -1.44576 0.00627 0.02010 0.03513 0.05538 -1.39038 D13 1.63757 0.00707 0.00978 0.04109 0.05075 1.68832 D14 2.78439 -0.00049 0.02472 -0.01244 0.01167 2.79606 D15 -0.41547 0.00031 0.01440 -0.00648 0.00704 -0.40842 D16 2.78439 -0.00049 0.02472 -0.01244 0.01167 2.79606 D17 -0.41546 0.00031 0.01440 -0.00648 0.00704 -0.40842 D18 -1.44576 0.00627 0.02010 0.03513 0.05538 -1.39038 D19 1.63757 0.00707 0.00978 0.04109 0.05075 1.68832 D20 0.59263 0.00823 0.01072 0.03746 0.04814 0.64077 D21 -2.60723 0.00904 0.00040 0.04343 0.04352 -2.56371 D22 0.08664 0.00075 0.01130 -0.00929 -0.00054 0.08610 D23 -3.03465 0.00157 0.01745 -0.00290 0.01472 -3.01993 D24 -0.71249 0.00343 0.02337 -0.00449 0.02175 -0.69075 D25 -3.11264 0.00097 0.00117 -0.00535 -0.00706 -3.11971 D26 0.04925 0.00180 0.00732 0.00103 0.00820 0.05745 D27 2.37141 0.00365 0.01324 -0.00055 0.01522 2.38663 D28 -1.16830 0.00700 0.00951 0.04029 0.05100 -1.11730 D29 1.95502 0.00616 0.00421 0.03430 0.03747 1.99248 D30 1.93738 0.00169 -0.02425 -0.01353 -0.03960 1.89778 D31 -1.93501 -0.00363 -0.00398 -0.03215 -0.03595 -1.97096 D32 1.93738 0.00169 -0.02425 -0.01353 -0.03960 1.89778 D33 -1.93501 -0.00363 -0.00398 -0.03215 -0.03595 -1.97096 D34 -0.71249 0.00343 0.02337 -0.00449 0.02175 -0.69075 D35 -3.03465 0.00157 0.01745 -0.00290 0.01472 -3.01993 D36 0.08664 0.00075 0.01130 -0.00929 -0.00054 0.08610 D37 2.37141 0.00365 0.01324 -0.00055 0.01522 2.38663 D38 0.04925 0.00180 0.00732 0.00103 0.00820 0.05744 D39 -3.11264 0.00097 0.00117 -0.00535 -0.00706 -3.11971 D40 -1.16830 0.00700 0.00951 0.04029 0.05100 -1.11730 D41 1.95502 0.00616 0.00421 0.03430 0.03746 1.99249 Item Value Threshold Converged? Maximum Force 0.082832 0.000450 NO RMS Force 0.019399 0.000300 NO Maximum Displacement 0.171066 0.001800 NO RMS Displacement 0.057197 0.001200 NO Predicted change in Energy=-5.285970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305710 -0.020506 -1.304404 2 1 0 -0.447515 -0.171386 -2.379547 3 1 0 -1.225166 0.413682 -0.887943 4 6 0 -0.169915 -1.432078 -0.568345 5 1 0 0.760890 -1.856904 -0.968947 6 1 0 -1.001762 -2.084303 -0.853722 7 6 0 -0.146987 -1.480124 0.966543 8 1 0 -0.381031 -2.416451 1.434666 9 6 0 0.216040 -0.437520 1.720418 10 1 0 0.432766 0.571334 1.089405 11 1 0 0.360230 -0.410340 2.784846 12 6 0 0.842904 0.993873 -1.202251 13 1 0 0.883034 1.770252 -1.941338 14 6 0 1.733101 0.984976 -0.204950 15 1 0 2.499462 1.708852 0.002968 16 1 0 1.608383 0.052013 0.554630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094900 0.000000 3 H 1.098798 1.780991 0.000000 4 C 1.597735 2.224153 2.150006 0.000000 5 H 2.150006 2.508188 3.017704 1.098798 0.000000 6 H 2.224153 2.508901 2.508188 1.094900 1.780991 7 C 2.704233 3.605472 2.861483 1.535811 2.170789 8 H 3.639881 4.426393 3.757224 2.241788 2.719270 9 C 3.097689 4.161832 3.099221 2.525182 3.089369 10 H 2.574091 3.655154 2.585246 2.669273 3.200127 11 H 4.161420 5.232638 4.084345 3.545263 4.042776 12 C 1.535811 2.099770 2.170789 2.704233 2.861483 13 H 2.241788 2.394232 2.719270 3.639881 3.757224 14 C 2.525182 3.289549 3.089369 3.097689 3.099221 15 H 3.545263 4.230407 4.042776 4.161419 4.084344 16 H 2.669273 3.589710 3.200128 2.574091 2.585246 6 7 8 9 10 6 H 0.000000 7 C 2.099770 0.000000 8 H 2.394232 1.072672 0.000000 9 C 3.289549 1.336839 2.086700 0.000000 10 H 3.589710 2.135342 3.115819 1.209518 0.000000 11 H 4.230407 2.169777 2.529216 1.074493 1.960476 12 C 3.605472 3.435725 4.481256 3.314188 2.366102 13 H 4.426393 4.481256 5.524830 4.327540 3.290220 14 C 4.161832 3.314188 4.327540 2.834080 1.880777 15 H 5.232638 4.254613 5.231168 3.573592 2.597214 16 H 3.655155 2.366102 3.290220 1.880778 1.392031 11 12 13 14 15 11 H 0.000000 12 C 4.254612 0.000000 13 H 5.231168 1.072672 0.000000 14 C 3.573592 1.336839 2.086700 0.000000 15 H 4.099528 2.169777 2.529216 1.074493 0.000000 16 H 2.597214 2.135342 3.115819 1.209518 1.960476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.137201 0.382879 2 1 0 -1.242640 -2.065100 0.171731 3 1 0 -0.427536 -1.126384 1.447014 4 6 0 0.701137 -1.137201 -0.382879 5 1 0 0.427536 -1.126384 -1.447014 6 1 0 1.242640 -2.065100 -0.171731 7 6 0 1.715305 -0.020709 -0.093701 8 1 0 2.739913 -0.205511 -0.351873 9 6 0 1.361792 1.173626 0.391822 10 1 0 0.188002 1.261310 0.670144 11 1 0 1.980884 2.041389 0.526905 12 6 0 -1.715305 -0.020709 0.093701 13 1 0 -2.739913 -0.205511 0.351873 14 6 0 -1.361792 1.173626 -0.391822 15 1 0 -1.980884 2.041389 -0.526906 16 1 0 -0.188002 1.261310 -0.670144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0363320 3.0276493 2.1015943 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 224.2151351003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.608454207 A.U. after 13 cycles Convg = 0.4022D-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 -0.010009874 -0.002897640 0.006738461 2 1 -0.005898238 -0.007521026 0.009005836 3 1 0.007122732 0.004369160 -0.008305528 4 6 0.008367065 0.001542593 -0.009034013 5 1 -0.007606668 -0.004768330 0.007629311 6 1 0.006163774 0.007740049 -0.008634793 7 6 0.013930739 0.030111290 0.011872127 8 1 0.001878087 -0.004901776 -0.004157289 9 6 -0.018055644 0.041642048 -0.041419878 10 1 -0.040517098 -0.056903101 0.069937676 11 1 -0.006143733 -0.005322352 -0.001543330 12 6 0.016544522 -0.004974053 0.030712137 13 1 -0.006268069 0.001280732 -0.001977014 14 6 -0.004837894 -0.060525635 0.009429729 15 1 -0.000842633 -0.000440208 -0.008218910 16 1 0.046172933 0.061568250 -0.062034521 ------------------------------------------------------------------- Cartesian Forces: Max 0.069937676 RMS 0.025303826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073773834 RMS 0.013260451 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)= 0.04264699 RMS(Int)= 0.01772716 Iteration 2 RMS(Cart)= 0.01776043 RMS(Int)= 0.00268188 Iteration 3 RMS(Cart)= 0.00021997 RMS(Int)= 0.00267226 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00267226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06906 -0.00704 -0.01259 0.00000 -0.01259 2.05647 R2 2.07643 -0.00738 -0.00956 0.00000 -0.00956 2.06687 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 2.07643 -0.00738 -0.00956 0.00000 -0.00956 2.06687 R6 2.06906 -0.00704 -0.01259 0.00000 -0.01259 2.05647 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 2.28566 -0.07377 -0.09042 0.00000 -0.09012 2.19554 R11 2.03050 -0.00249 -0.00522 0.00000 -0.00522 2.02528 R12 3.55415 0.02408 0.32646 0.00000 0.31901 3.87316 R13 3.55415 0.02408 0.32646 0.00000 0.31901 3.87316 R14 2.63056 0.02062 0.21362 0.00000 0.22924 2.85979 R15 2.02706 0.00205 0.00298 0.00000 0.00298 2.03004 R16 2.52626 -0.02256 -0.08610 0.00000 -0.08659 2.43967 R17 2.03050 -0.00249 -0.00522 0.00000 -0.00522 2.02528 R18 2.28566 -0.07377 -0.09042 0.00000 -0.09012 2.19554 A1 1.89468 -0.00346 -0.01957 0.00000 -0.01812 1.87656 A2 1.91946 -0.00494 -0.04850 0.00000 -0.04893 1.87053 A3 1.82677 0.00982 0.04253 0.00000 0.04126 1.86803 A4 1.81895 0.00990 0.04347 0.00000 0.04310 1.86205 A5 1.91731 -0.00123 -0.01496 0.00000 -0.01602 1.90129 A6 2.08211 -0.01037 -0.00801 0.00000 -0.00510 2.07701 A7 1.81895 0.00990 0.04347 0.00000 0.04310 1.86205 A8 1.91946 -0.00494 -0.04850 0.00000 -0.04893 1.87053 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 1.91731 -0.00123 -0.01496 0.00000 -0.01602 1.90129 A12 1.82677 0.00982 0.04253 0.00000 0.04126 1.86803 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 1.98774 0.00316 -0.02050 0.00000 -0.02263 1.96511 A17 2.23294 -0.00488 0.01284 0.00000 0.01421 2.24715 A18 1.62531 -0.00186 -0.03207 0.00000 -0.03211 1.59320 A19 2.06199 0.00171 0.00733 0.00000 0.00777 2.06976 A20 2.10378 0.00544 0.02125 0.00000 0.02317 2.12695 A21 2.30012 0.00014 0.00558 0.00000 0.01245 2.31258 A22 2.04901 -0.00939 -0.04703 0.00000 -0.04690 2.00211 A23 2.14509 0.00752 0.04201 0.00000 0.04175 2.18684 A24 2.08739 0.00192 0.00479 0.00000 0.00491 2.09230 A25 1.62531 -0.00186 -0.03207 0.00000 -0.03211 1.59320 A26 2.10379 0.00544 0.02125 0.00000 0.02317 2.12695 A27 2.23294 -0.00488 0.01284 0.00000 0.01421 2.24715 A28 1.98774 0.00316 -0.02050 0.00000 -0.02263 1.96511 A29 2.06199 0.00171 0.00733 0.00000 0.00777 2.06976 A30 2.30012 0.00014 0.00558 0.00000 0.01245 2.31258 D1 1.13391 0.00301 0.03176 0.00000 0.03179 1.16570 D2 -0.89409 0.00406 0.05250 0.00000 0.05381 -0.84027 D3 -3.00340 0.00271 0.04265 0.00000 0.04334 -2.96007 D4 -3.12128 0.00196 0.01102 0.00000 0.00977 -3.11151 D5 1.13391 0.00301 0.03176 0.00000 0.03179 1.16570 D6 -0.97541 0.00167 0.02192 0.00000 0.02132 -0.95409 D7 -0.97541 0.00167 0.02192 0.00000 0.02132 -0.95409 D8 -3.00340 0.00271 0.04265 0.00000 0.04334 -2.96007 D9 1.17046 0.00137 0.03281 0.00000 0.03286 1.20332 D10 0.64077 0.00429 0.04482 0.00000 0.04479 0.68556 D11 -2.56371 0.00518 0.04052 0.00000 0.04027 -2.52344 D12 -1.39038 0.00367 0.05156 0.00000 0.05185 -1.33853 D13 1.68832 0.00455 0.04725 0.00000 0.04733 1.73565 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 -1.39038 0.00367 0.05156 0.00000 0.05185 -1.33853 D19 1.68832 0.00455 0.04725 0.00000 0.04733 1.73565 D20 0.64077 0.00429 0.04482 0.00000 0.04479 0.68556 D21 -2.56371 0.00518 0.04052 0.00000 0.04027 -2.52344 D22 0.08610 -0.00123 -0.00050 0.00000 -0.00371 0.08239 D23 -3.01993 -0.00070 0.01371 0.00000 0.01398 -3.00595 D24 -0.69075 0.00143 0.02025 0.00000 0.02415 -0.66660 D25 -3.11971 -0.00071 -0.00658 0.00000 -0.01012 -3.12983 D26 0.05745 -0.00017 0.00763 0.00000 0.00756 0.06501 D27 2.38663 0.00196 0.01417 0.00000 0.01773 2.40436 D28 -1.11730 0.00572 0.04748 0.00000 0.04905 -1.06826 D29 1.99248 0.00509 0.03488 0.00000 0.03357 2.02605 D30 1.89778 0.00038 -0.03687 0.00000 -0.03944 1.85834 D31 -1.97096 -0.00407 -0.03348 0.00000 -0.03330 -2.00426 D32 1.89778 0.00038 -0.03687 0.00000 -0.03944 1.85834 D33 -1.97096 -0.00407 -0.03348 0.00000 -0.03330 -2.00426 D34 -0.69075 0.00143 0.02025 0.00000 0.02415 -0.66660 D35 -3.01993 -0.00070 0.01371 0.00000 0.01398 -3.00595 D36 0.08610 -0.00123 -0.00050 0.00000 -0.00371 0.08240 D37 2.38663 0.00196 0.01417 0.00000 0.01773 2.40436 D38 0.05744 -0.00017 0.00763 0.00000 0.00756 0.06501 D39 -3.11971 -0.00071 -0.00658 0.00000 -0.01012 -3.12983 D40 -1.11730 0.00572 0.04748 0.00000 0.04905 -1.06826 D41 1.99249 0.00509 0.03488 0.00000 0.03357 2.02605 Item Value Threshold Converged? Maximum Force 0.073774 0.000450 NO RMS Force 0.013260 0.000300 NO Maximum Displacement 0.163017 0.001800 NO RMS Displacement 0.053675 0.001200 NO Predicted change in Energy=-3.300020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289512 -0.013474 -1.276892 2 1 0 -0.456157 -0.215773 -2.333094 3 1 0 -1.195575 0.457316 -0.884878 4 6 0 -0.152838 -1.411664 -0.549360 5 1 0 0.769760 -1.868813 -0.918267 6 1 0 -0.982298 -2.030990 -0.885053 7 6 0 -0.151442 -1.454977 0.974551 8 1 0 -0.379728 -2.416050 1.396729 9 6 0 0.164617 -0.471178 1.748487 10 1 0 0.373734 0.509299 1.161304 11 1 0 0.294093 -0.469360 2.812365 12 6 0 0.862486 0.981203 -1.189122 13 1 0 0.853447 1.746521 -1.942924 14 6 0 1.762523 1.000486 -0.263761 15 1 0 2.523558 1.733194 -0.083297 16 1 0 1.662057 0.109629 0.475243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088236 0.000000 3 H 1.093740 1.759862 0.000000 4 C 1.582061 2.168839 2.166323 0.000000 5 H 2.166323 2.497429 3.045412 1.093740 0.000000 6 H 2.168839 2.380895 2.497429 1.088236 1.759862 7 C 2.676936 3.545278 2.864359 1.524527 2.145375 8 H 3.595658 4.331124 3.758666 2.201712 2.641968 9 C 3.093322 4.136410 3.105935 2.503077 3.071019 10 H 2.580307 3.664051 2.579205 2.625595 3.183846 11 H 4.155772 5.206047 4.092364 3.519784 4.012772 12 C 1.524527 2.116658 2.145375 2.676936 2.864359 13 H 2.201712 2.391211 2.641968 3.595658 3.758665 14 C 2.503077 3.268633 3.071019 3.093322 3.105935 15 H 3.519784 4.211741 4.012773 4.155772 4.092364 16 H 2.625595 3.532629 3.183846 2.580308 2.579205 6 7 8 9 10 6 H 0.000000 7 C 2.116658 0.000000 8 H 2.391211 1.074249 0.000000 9 C 3.268633 1.291019 2.050018 0.000000 10 H 3.532629 2.041829 3.029983 1.161829 0.000000 11 H 4.211741 2.132487 2.499533 1.071729 1.920968 12 C 3.545278 3.412404 4.446465 3.350519 2.446646 13 H 4.331124 4.446465 5.477317 4.361099 3.375956 14 C 4.136411 3.350519 4.361099 2.961121 2.049588 15 H 5.206047 4.294078 5.275962 3.712046 2.769241 16 H 3.664051 2.446646 3.375956 2.049588 1.513338 11 12 13 14 15 11 H 0.000000 12 C 4.294078 0.000000 13 H 5.275962 1.074249 0.000000 14 C 3.712046 1.291019 2.050018 0.000000 15 H 4.266921 2.132487 2.499532 1.071729 0.000000 16 H 2.769240 2.041829 3.029983 1.161829 1.920967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.686764 -1.110958 0.392535 2 1 0 -1.176174 -2.060256 0.183797 3 1 0 -0.439610 -1.095199 1.457867 4 6 0 0.686765 -1.110958 -0.392535 5 1 0 0.439610 -1.095199 -1.457867 6 1 0 1.176174 -2.060256 -0.183797 7 6 0 1.703021 -0.011763 -0.104134 8 1 0 2.707925 -0.237936 -0.409133 9 6 0 1.427333 1.147189 0.393419 10 1 0 0.308968 1.250734 0.690714 11 1 0 2.070674 1.995853 0.513774 12 6 0 -1.703021 -0.011763 0.104134 13 1 0 -2.707925 -0.237937 0.409133 14 6 0 -1.427334 1.147189 -0.393418 15 1 0 -2.070674 1.995853 -0.513775 16 1 0 -0.308969 1.250734 -0.690714 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1928669 2.9646130 2.1048157 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 225.7689369839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.640519248 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 -0.004731544 -0.007577370 0.006568161 2 1 -0.002494881 -0.001359712 0.002876064 3 1 0.003936618 0.001136862 -0.003984987 4 6 0.003738553 0.006758308 -0.007955711 5 1 -0.004318697 -0.001452015 0.003451096 6 1 0.002716419 0.001542447 -0.002566496 7 6 -0.006088268 -0.030795903 -0.014813676 8 1 0.001381923 -0.004308417 -0.001842487 9 6 0.005506786 0.078430782 -0.014705030 10 1 -0.024808314 -0.039197870 0.055274341 11 1 -0.006187738 -0.004530391 -0.000567049 12 6 -0.022643331 0.007097031 -0.025334021 13 1 -0.003994914 0.002153106 -0.001808762 14 6 0.021827603 -0.055884400 0.052900266 15 1 0.000287790 -0.000336066 -0.007677107 16 1 0.035871993 0.048323608 -0.039814602 ------------------------------------------------------------------- Cartesian Forces: Max 0.078430782 RMS 0.023331832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055692078 RMS 0.010780900 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 --- 0.30022 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=-3.41442090D-02. Quartic linear search produced a step of 0.58298. Iteration 1 RMS(Cart)= 0.04803116 RMS(Int)= 0.01189540 Iteration 2 RMS(Cart)= 0.01052191 RMS(Int)= 0.00244379 Iteration 3 RMS(Cart)= 0.00005867 RMS(Int)= 0.00244311 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00244311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05647 -0.00216 -0.00734 -0.00257 -0.00991 2.04656 R2 2.06687 -0.00420 -0.00557 -0.00867 -0.01424 2.05263 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 2.06687 -0.00420 -0.00557 -0.00867 -0.01424 2.05263 R6 2.05647 -0.00216 -0.00734 -0.00257 -0.00991 2.04656 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 2.19554 -0.05569 -0.05254 -0.13716 -0.18787 2.00767 R11 2.02528 -0.00132 -0.00304 -0.00283 -0.00587 2.01940 R12 3.87316 0.01170 0.18597 0.09234 0.27200 4.14516 R13 3.87316 0.01170 0.18597 0.09234 0.27200 4.14516 R14 2.85979 0.01923 0.13364 0.09941 0.24674 3.10653 R15 2.03004 0.00284 0.00174 0.00863 0.01037 2.04040 R16 2.43967 0.03777 -0.05048 0.09320 0.04217 2.48184 R17 2.02528 -0.00132 -0.00304 -0.00283 -0.00587 2.01940 R18 2.19554 -0.05569 -0.05254 -0.13716 -0.18787 2.00767 A1 1.87656 -0.00144 -0.01056 -0.01039 -0.02008 1.85648 A2 1.87053 -0.00207 -0.02852 -0.00104 -0.03008 1.84045 A3 1.86803 0.00246 0.02405 -0.00016 0.02375 1.89178 A4 1.86205 0.00439 0.02513 0.01719 0.04269 1.90474 A5 1.90129 -0.00121 -0.00934 -0.00040 -0.01080 1.89049 A6 2.07701 -0.00223 -0.00297 -0.00634 -0.00819 2.06882 A7 1.86205 0.00439 0.02513 0.01719 0.04269 1.90474 A8 1.87053 -0.00207 -0.02852 -0.00104 -0.03008 1.84045 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 1.90129 -0.00121 -0.00934 -0.00040 -0.01080 1.89049 A12 1.86803 0.00246 0.02405 -0.00016 0.02375 1.89178 A13 2.00211 -0.00167 -0.02734 -0.00726 -0.03406 1.96805 A14 2.18684 -0.00264 0.02434 -0.01604 0.00712 2.19396 A15 2.09230 0.00437 0.00286 0.02444 0.02779 2.12009 A16 1.96511 0.00561 -0.01319 0.04474 0.03098 1.99609 A17 2.24715 -0.00542 0.00828 -0.03487 -0.02550 2.22165 A18 1.59320 0.00166 -0.01872 0.00184 -0.01722 1.57598 A19 2.06976 -0.00020 0.00453 -0.01015 -0.00656 2.06321 A20 2.12695 0.00223 0.01350 0.02417 0.04062 2.16757 A21 2.31258 -0.00071 0.00726 -0.01026 -0.00003 2.31255 A22 2.00211 -0.00167 -0.02734 -0.00726 -0.03406 1.96805 A23 2.18684 -0.00264 0.02434 -0.01604 0.00712 2.19396 A24 2.09230 0.00437 0.00286 0.02444 0.02779 2.12009 A25 1.59320 0.00166 -0.01872 0.00184 -0.01722 1.57598 A26 2.12695 0.00223 0.01350 0.02417 0.04062 2.16757 A27 2.24715 -0.00542 0.00828 -0.03487 -0.02550 2.22165 A28 1.96511 0.00561 -0.01319 0.04474 0.03098 1.99609 A29 2.06976 -0.00020 0.00453 -0.01015 -0.00656 2.06321 A30 2.31258 -0.00071 0.00726 -0.01026 -0.00003 2.31255 D1 1.16570 0.00069 0.01854 0.01492 0.03323 1.19893 D2 -0.84027 0.00122 0.03137 0.01910 0.05103 -0.78924 D3 -2.96007 0.00123 0.02526 0.02463 0.04982 -2.91025 D4 -3.11151 0.00016 0.00570 0.01074 0.01543 -3.09607 D5 1.16570 0.00069 0.01854 0.01492 0.03323 1.19893 D6 -0.95409 0.00070 0.01243 0.02045 0.03202 -0.92207 D7 -0.95409 0.00070 0.01243 0.02045 0.03202 -0.92207 D8 -2.96007 0.00123 0.02526 0.02463 0.04982 -2.91025 D9 1.20332 0.00123 0.01916 0.03016 0.04861 1.25193 D10 0.68556 -0.00025 0.02611 -0.00690 0.01899 0.70455 D11 -2.52344 0.00097 0.02348 0.01394 0.03666 -2.48678 D12 -1.33853 0.00075 0.03023 0.00558 0.03564 -1.30289 D13 1.73565 0.00197 0.02759 0.02642 0.05331 1.78897 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 -1.33853 0.00075 0.03023 0.00558 0.03564 -1.30289 D19 1.73565 0.00197 0.02759 0.02642 0.05331 1.78897 D20 0.68556 -0.00025 0.02611 -0.00690 0.01899 0.70455 D21 -2.52344 0.00097 0.02348 0.01394 0.03666 -2.48678 D22 0.08239 -0.00353 -0.00216 -0.05219 -0.05886 0.02354 D23 -3.00595 -0.00343 0.00815 -0.04583 -0.03831 -3.04427 D24 -0.66660 -0.00253 0.01408 -0.03526 -0.01690 -0.68350 D25 -3.12983 -0.00248 -0.00590 -0.03157 -0.04200 3.11136 D26 0.06501 -0.00238 0.00441 -0.02522 -0.02146 0.04355 D27 2.40436 -0.00148 0.01034 -0.01464 -0.00004 2.40432 D28 -1.06826 0.00391 0.02859 0.09630 0.12501 -0.94325 D29 2.02605 0.00362 0.01957 0.08960 0.10569 2.13174 D30 1.85834 -0.00120 -0.02299 -0.04344 -0.06918 1.78916 D31 -2.00426 -0.00548 -0.01941 -0.07225 -0.09183 -2.09610 D32 1.85834 -0.00120 -0.02299 -0.04343 -0.06918 1.78916 D33 -2.00426 -0.00548 -0.01941 -0.07225 -0.09183 -2.09609 D34 -0.66660 -0.00253 0.01408 -0.03526 -0.01690 -0.68350 D35 -3.00595 -0.00343 0.00815 -0.04583 -0.03831 -3.04427 D36 0.08240 -0.00353 -0.00216 -0.05219 -0.05886 0.02354 D37 2.40436 -0.00148 0.01034 -0.01464 -0.00004 2.40432 D38 0.06501 -0.00238 0.00441 -0.02522 -0.02146 0.04355 D39 -3.12983 -0.00248 -0.00590 -0.03157 -0.04200 3.11136 D40 -1.06826 0.00391 0.02859 0.09630 0.12501 -0.94325 D41 2.02605 0.00362 0.01957 0.08960 0.10568 2.13174 Item Value Threshold Converged? Maximum Force 0.055692 0.000450 NO RMS Force 0.010781 0.000300 NO Maximum Displacement 0.209628 0.001800 NO RMS Displacement 0.053207 0.001200 NO Predicted change in Energy=-2.563811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295495 -0.014381 -1.254530 2 1 0 -0.491928 -0.239489 -2.295496 3 1 0 -1.187085 0.475415 -0.873733 4 6 0 -0.133359 -1.399624 -0.552863 5 1 0 0.782737 -1.869207 -0.899417 6 1 0 -0.948067 -2.008543 -0.924802 7 6 0 -0.151241 -1.450594 0.965320 8 1 0 -0.370822 -2.436211 1.347645 9 6 0 0.121155 -0.448330 1.769131 10 1 0 0.348343 0.462823 1.272235 11 1 0 0.196725 -0.475100 2.834743 12 6 0 0.857284 0.972695 -1.186878 13 1 0 0.802530 1.732030 -1.952542 14 6 0 1.808315 0.979559 -0.281151 15 1 0 2.581931 1.706770 -0.160164 16 1 0 1.737700 0.197555 0.434532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082991 0.000000 3 H 1.086204 1.736588 0.000000 4 C 1.561257 2.123971 2.174642 0.000000 5 H 2.174642 2.495954 3.062370 1.086204 0.000000 6 H 2.123971 2.283947 2.495954 1.082991 1.736588 7 C 2.647876 3.495105 2.857376 1.519143 2.127156 8 H 3.555594 4.255905 3.752116 2.177804 2.588721 9 C 3.082926 4.115906 3.090231 2.522181 3.094791 10 H 2.650809 3.732024 2.638727 2.651740 3.216074 11 H 4.144477 5.181612 4.070774 3.526978 4.028758 12 C 1.519143 2.125747 2.127156 2.647876 2.857376 13 H 2.177804 2.383302 2.588721 3.555594 3.752116 14 C 2.522181 3.291623 3.094791 3.082926 3.090231 15 H 3.526978 4.218551 4.028758 4.144477 4.070774 16 H 2.651741 3.551803 3.216074 2.650810 2.638727 6 7 8 9 10 6 H 0.000000 7 C 2.125747 0.000000 8 H 2.383302 1.079736 0.000000 9 C 3.291623 1.313334 2.090781 0.000000 10 H 3.551802 2.001236 2.987855 1.062412 0.000000 11 H 4.218551 2.137150 2.525772 1.068623 1.828693 12 C 3.495105 3.394320 4.421843 3.361427 2.562465 13 H 4.255905 4.421843 5.444467 4.366818 3.495191 14 C 4.115906 3.361427 4.366818 3.014802 2.193522 15 H 5.181612 4.325030 5.306272 3.797637 2.930543 16 H 3.732024 2.562465 3.495191 2.193522 1.643905 11 12 13 14 15 11 H 0.000000 12 C 4.325030 0.000000 13 H 5.306272 1.079736 0.000000 14 C 3.797637 1.313334 2.090781 0.000000 15 H 4.406725 2.137150 2.525772 1.068623 0.000000 16 H 2.930543 2.001236 2.987855 1.062412 1.828693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.119797 -2.063966 0.223958 3 1 0 -0.423247 -1.076985 1.471526 4 6 0 0.662843 -1.100339 -0.412334 5 1 0 0.423247 -1.076985 -1.471526 6 1 0 1.119798 -2.063966 -0.223958 7 6 0 1.692042 -0.018771 -0.131700 8 1 0 2.679097 -0.280215 -0.482698 9 6 0 1.447389 1.147166 0.421096 10 1 0 0.432819 1.296382 0.698766 11 1 0 2.132199 1.956448 0.555457 12 6 0 -1.692042 -0.018771 0.131699 13 1 0 -2.679097 -0.280215 0.482698 14 6 0 -1.447389 1.147166 -0.421096 15 1 0 -2.132199 1.956448 -0.555458 16 1 0 -0.432819 1.296382 -0.698766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1508634 2.9429279 2.1120833 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 225.6995977805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.666111715 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 0.002724907 -0.006327742 0.004344816 2 1 0.000276843 0.002515926 -0.002946174 3 1 -0.000903911 -0.000501202 0.001335780 4 6 -0.000755833 0.007951901 -0.001593370 5 1 0.001206265 0.000750596 -0.000913289 6 1 -0.001248367 -0.003317270 0.001588634 7 6 -0.003091845 -0.014001075 0.002444840 8 1 0.001467941 0.002372569 0.002263566 9 6 -0.004328133 0.003126754 -0.008816730 10 1 -0.009665118 0.010433788 0.017359206 11 1 -0.004907633 -0.005462106 0.001831600 12 6 -0.003087329 0.008904254 -0.011079206 13 1 0.002158850 0.000618939 0.002804273 14 6 -0.003417173 -0.009515375 -0.002006144 15 1 0.001134543 0.002349934 -0.007103849 16 1 0.022435992 0.000100108 0.000486047 ------------------------------------------------------------------- Cartesian Forces: Max 0.022435992 RMS 0.006376697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011468012 RMS 0.002895976 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 0.699181000.000001000.000001000.00000 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=-7.36914010D-03. Quartic linear search produced a step of 0.17036. Iteration 1 RMS(Cart)= 0.04264431 RMS(Int)= 0.00163329 Iteration 2 RMS(Cart)= 0.00130032 RMS(Int)= 0.00100585 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00100584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04656 0.00226 -0.00169 0.00600 0.00431 2.05087 R2 2.05263 0.00098 -0.00243 0.00292 0.00050 2.05312 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 2.05263 0.00098 -0.00243 0.00292 0.00050 2.05312 R6 2.04656 0.00226 -0.00169 0.00600 0.00431 2.05087 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 2.00767 0.00404 -0.03201 0.02097 -0.01034 1.99733 R11 2.01940 0.00162 -0.00100 0.00354 0.00254 2.02195 R12 4.14516 0.00598 0.04634 0.10470 0.15065 4.29581 R13 4.14516 0.00598 0.04634 0.10470 0.15065 4.29581 R14 3.10653 0.01147 0.04203 0.10392 0.14744 3.25397 R15 2.04040 -0.00166 0.00177 -0.00521 -0.00344 2.03696 R16 2.48184 0.00327 0.00718 -0.00576 0.00126 2.48310 R17 2.01940 0.00162 -0.00100 0.00354 0.00254 2.02195 R18 2.00767 0.00404 -0.03201 0.02097 -0.01034 1.99733 A1 1.85648 0.00019 -0.00342 0.00108 -0.00228 1.85421 A2 1.84045 0.00235 -0.00512 0.01918 0.01369 1.85414 A3 1.89178 -0.00355 0.00405 -0.01994 -0.01548 1.87630 A4 1.90474 -0.00210 0.00727 -0.00923 -0.00153 1.90322 A5 1.89049 0.00102 -0.00184 0.00761 0.00535 1.89583 A6 2.06882 0.00194 -0.00140 0.00124 -0.00021 2.06860 A7 1.90474 -0.00210 0.00727 -0.00923 -0.00153 1.90322 A8 1.84045 0.00235 -0.00512 0.01918 0.01369 1.85414 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 1.89049 0.00102 -0.00184 0.00761 0.00535 1.89583 A12 1.89178 -0.00355 0.00405 -0.01994 -0.01548 1.87630 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 1.99609 0.00435 0.00528 0.04327 0.04926 2.04535 A17 2.22165 -0.00542 -0.00434 -0.03936 -0.04379 2.17786 A18 1.57598 0.00065 -0.00293 -0.00190 -0.00442 1.57156 A19 2.06321 0.00120 -0.00112 -0.00340 -0.00529 2.05791 A20 2.16757 0.00197 0.00692 0.03692 0.04553 2.21309 A21 2.31255 -0.00434 -0.00001 -0.02540 -0.02805 2.28450 A22 1.96805 0.00530 -0.00580 0.02694 0.02113 1.98918 A23 2.19396 -0.00420 0.00121 -0.01331 -0.01247 2.18148 A24 2.12009 -0.00107 0.00473 -0.01244 -0.00774 2.11235 A25 1.57598 0.00065 -0.00293 -0.00190 -0.00442 1.57156 A26 2.16757 0.00197 0.00692 0.03692 0.04553 2.21309 A27 2.22165 -0.00542 -0.00434 -0.03936 -0.04379 2.17786 A28 1.99609 0.00435 0.00528 0.04327 0.04926 2.04535 A29 2.06321 0.00120 -0.00112 -0.00340 -0.00529 2.05791 A30 2.31255 -0.00434 -0.00001 -0.02540 -0.02805 2.28450 D1 1.19893 -0.00027 0.00566 0.02724 0.03270 1.23163 D2 -0.78924 -0.00071 0.00869 0.02058 0.02913 -0.76012 D3 -2.91025 0.00079 0.00849 0.03050 0.03858 -2.87167 D4 -3.09607 0.00017 0.00263 0.03390 0.03627 -3.05980 D5 1.19893 -0.00027 0.00566 0.02724 0.03270 1.23163 D6 -0.92207 0.00123 0.00545 0.03716 0.04216 -0.87991 D7 -0.92207 0.00123 0.00545 0.03716 0.04216 -0.87991 D8 -2.91025 0.00079 0.00849 0.03050 0.03858 -2.87167 D9 1.25193 0.00228 0.00828 0.04042 0.04804 1.29997 D10 0.70455 -0.00135 0.00323 -0.03113 -0.02828 0.67627 D11 -2.48678 -0.00077 0.00625 -0.00396 0.00189 -2.48489 D12 -1.30289 -0.00025 0.00607 -0.02599 -0.02034 -1.32323 D13 1.78897 0.00033 0.00908 0.00119 0.00984 1.79881 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 -0.02102 -0.02286 2.77647 D17 -0.39200 0.00082 0.00177 0.00616 0.00732 -0.38468 D18 -1.30289 -0.00025 0.00607 -0.02599 -0.02034 -1.32323 D19 1.78897 0.00033 0.00908 0.00119 0.00984 1.79881 D20 0.70455 -0.00135 0.00323 -0.03113 -0.02828 0.67627 D21 -2.48678 -0.00077 0.00625 -0.00396 0.00189 -2.48488 D22 0.02354 -0.00007 -0.01003 -0.04120 -0.05358 -0.03004 D23 -3.04427 -0.00226 -0.00653 -0.05001 -0.05679 -3.10105 D24 -0.68350 -0.00285 -0.00288 -0.02808 -0.02861 -0.71211 D25 3.11136 0.00071 -0.00716 -0.01080 -0.02066 3.09070 D26 0.04355 -0.00148 -0.00366 -0.01961 -0.02387 0.01968 D27 2.40432 -0.00207 -0.00001 0.00233 0.00431 2.40863 D28 -0.94325 0.00242 0.02130 0.10321 0.12392 -0.81933 D29 2.13174 0.00407 0.01800 0.10928 0.12493 2.25667 D30 1.78916 0.00023 -0.01179 -0.05902 -0.07122 1.71794 D31 -2.09610 -0.00535 -0.01564 -0.08930 -0.10459 -2.20068 D32 1.78916 0.00023 -0.01179 -0.05902 -0.07122 1.71794 D33 -2.09609 -0.00535 -0.01564 -0.08930 -0.10459 -2.20068 D34 -0.68350 -0.00285 -0.00288 -0.02808 -0.02861 -0.71211 D35 -3.04427 -0.00226 -0.00653 -0.05001 -0.05679 -3.10105 D36 0.02354 -0.00007 -0.01003 -0.04120 -0.05358 -0.03004 D37 2.40432 -0.00207 -0.00001 0.00233 0.00431 2.40863 D38 0.04355 -0.00148 -0.00366 -0.01961 -0.02387 0.01968 D39 3.11136 0.00071 -0.00716 -0.01080 -0.02066 3.09070 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 0.204711 0.001800 NO RMS Displacement 0.042574 0.001200 NO Predicted change in Energy=-5.260782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300239 -0.008550 -1.236665 2 1 0 -0.518205 -0.212787 -2.280024 3 1 0 -1.185404 0.472529 -0.829903 4 6 0 -0.114836 -1.394090 -0.551474 5 1 0 0.814388 -1.838827 -0.896671 6 1 0 -0.912228 -2.027359 -0.926914 7 6 0 -0.151886 -1.463898 0.966865 8 1 0 -0.373335 -2.444864 1.354894 9 6 0 0.080639 -0.453043 1.773524 10 1 0 0.337904 0.470565 1.328676 11 1 0 0.088396 -0.513840 2.841736 12 6 0 0.852722 0.981704 -1.195700 13 1 0 0.805307 1.740900 -1.959424 14 6 0 1.827765 0.966896 -0.314980 15 1 0 2.618410 1.686246 -0.267555 16 1 0 1.789326 0.223785 0.435642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085274 0.000000 3 H 1.086467 1.737142 0.000000 4 C 1.556785 2.132151 2.169770 0.000000 5 H 2.169770 2.516640 3.057122 1.086467 0.000000 6 H 2.132151 2.297571 2.516640 1.085274 1.737142 7 C 2.644918 3.498822 2.836598 1.520395 2.132375 8 H 3.557688 4.267995 3.734163 2.192074 2.616775 9 C 3.066575 4.104581 3.039306 2.515829 3.096567 10 H 2.686587 3.771287 2.641956 2.686424 3.242298 11 H 4.127918 5.166335 4.009542 3.511412 4.032163 12 C 1.520395 2.117076 2.132375 2.644918 2.836598 13 H 2.192074 2.381462 2.616775 3.557688 3.734163 14 C 2.515829 3.279729 3.096567 3.066575 3.039306 15 H 3.511412 4.182668 4.032163 4.127918 4.009542 16 H 2.686424 3.590284 3.242298 2.686587 2.641956 6 7 8 9 10 6 H 0.000000 7 C 2.117076 0.000000 8 H 2.381462 1.077915 0.000000 9 C 3.279729 1.314000 2.085353 0.000000 10 H 3.590284 2.028040 3.001045 1.056942 0.000000 11 H 4.182668 2.115534 2.480473 1.069969 1.822267 12 C 3.498823 3.415684 4.444111 3.386872 2.626552 13 H 4.267995 4.444111 5.467588 4.390151 3.555814 14 C 4.104581 3.386872 4.390151 3.070916 2.273243 15 H 5.166335 4.372841 5.352471 3.896516 3.037522 16 H 3.771287 2.626552 3.555815 2.273243 1.721928 11 12 13 14 15 11 H 0.000000 12 C 4.372841 0.000000 13 H 5.352471 1.077915 0.000000 14 C 3.896516 1.314000 2.085353 0.000000 15 H 4.572640 2.115534 2.480473 1.069969 0.000000 16 H 3.037522 2.028040 3.001045 1.056942 1.822267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.115493 -2.052266 0.274560 3 1 0 -0.378622 -1.042631 1.480927 4 6 0 0.649159 -1.084619 -0.429520 5 1 0 0.378622 -1.042631 -1.480927 6 1 0 1.115493 -2.052265 -0.274560 7 6 0 1.700711 -0.021145 -0.155909 8 1 0 2.685540 -0.277376 -0.511377 9 6 0 1.472333 1.129678 0.435737 10 1 0 0.475318 1.338222 0.717866 11 1 0 2.207514 1.890563 0.595095 12 6 0 -1.700711 -0.021145 0.155909 13 1 0 -2.685540 -0.277376 0.511377 14 6 0 -1.472333 1.129678 -0.435737 15 1 0 -2.207515 1.890563 -0.595096 16 1 0 -0.475318 1.338222 -0.717866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137512 2.8781713 2.1083727 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 225.3126726084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.673140118 A.U. after 10 cycles Convg = 0.9860D-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 -0.000438839 -0.001497542 0.001257906 2 1 -0.000198291 0.000831605 -0.000956009 3 1 -0.000833334 -0.000371510 0.001043910 4 6 0.000484893 0.001535528 -0.001193558 5 1 0.001008908 0.000516331 -0.000798570 6 1 -0.000268674 -0.001216775 0.000303503 7 6 -0.002449929 -0.003610078 -0.001612166 8 1 0.000581897 0.001492976 0.001028654 9 6 -0.003072806 -0.005337186 0.000164017 10 1 -0.008250774 0.012594209 0.009507622 11 1 -0.002737269 -0.003154770 0.001458434 12 6 -0.001778311 0.000122465 -0.004296104 13 1 0.001207709 -0.000016841 0.001472025 14 6 -0.000916236 0.002046863 -0.005738078 15 1 0.000919702 0.001655577 -0.003998175 16 1 0.016741353 -0.005590852 0.002356589 ------------------------------------------------------------------- Cartesian Forces: Max 0.016741353 RMS 0.004120352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008963812 RMS 0.002239647 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 0.50328 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=-4.95792099D-03. Quartic linear search produced a step of 1.59081. Iteration 1 RMS(Cart)= 0.07594526 RMS(Int)= 0.02785110 Iteration 2 RMS(Cart)= 0.02079299 RMS(Int)= 0.00490461 Iteration 3 RMS(Cart)= 0.00025477 RMS(Int)= 0.00489880 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00489880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05087 0.00080 0.00686 -0.00177 0.00509 2.05596 R2 2.05312 0.00091 0.00079 0.00242 0.00321 2.05633 R3 2.94190 -0.00029 -0.01344 -0.01308 -0.02939 2.91250 R4 2.87313 0.00123 0.00376 -0.00250 -0.00307 2.87006 R5 2.05312 0.00091 0.00079 0.00242 0.00321 2.05633 R6 2.05087 0.00080 0.00686 -0.00177 0.00509 2.05596 R7 2.87313 0.00123 0.00376 -0.00250 -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 1.99733 0.00854 -0.01644 0.03952 0.02621 2.02354 R11 2.02195 0.00162 0.00405 0.00444 0.00849 2.03044 R12 4.29581 0.00429 0.23966 0.10129 0.34497 4.64077 R13 4.29581 0.00429 0.23966 0.10129 0.34497 4.64077 R14 3.25397 0.00896 0.23455 0.11221 0.34278 3.59675 R15 2.03696 -0.00111 -0.00547 -0.00152 -0.00700 2.02996 R16 2.48310 0.00241 0.00200 0.00799 0.00950 2.49260 R17 2.02195 0.00162 0.00405 0.00444 0.00849 2.03044 R18 1.99733 0.00854 -0.01644 0.03952 0.02621 2.02354 A1 1.85421 0.00000 -0.00362 0.00176 -0.00208 1.85213 A2 1.85414 0.00078 0.02177 -0.01177 0.00832 1.86246 A3 1.87630 -0.00097 -0.02462 0.01247 -0.00963 1.86668 A4 1.90322 -0.00064 -0.00243 0.00608 0.00627 1.90949 A5 1.89583 0.00114 0.00850 0.01453 0.02180 1.91763 A6 2.06860 -0.00031 -0.00034 -0.02154 -0.02386 2.04474 A7 1.90322 -0.00064 -0.00243 0.00608 0.00627 1.90949 A8 1.85414 0.00078 0.02177 -0.01177 0.00832 1.86246 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 1.89583 0.00114 0.00850 0.01453 0.02180 1.91763 A12 1.87630 -0.00097 -0.02462 0.01247 -0.00963 1.86668 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 2.04535 0.00106 0.07836 -0.00133 0.08227 2.12762 A17 2.17786 -0.00180 -0.06966 0.00352 -0.06949 2.10837 A18 1.57156 -0.00134 -0.00703 -0.00836 -0.01102 1.56053 A19 2.05791 0.00087 -0.00842 0.00004 -0.01127 2.04665 A20 2.21309 0.00110 0.07243 0.01920 0.09927 2.31237 A21 2.28450 -0.00454 -0.04462 -0.02848 -0.08705 2.19745 A22 1.98918 0.00132 0.03361 -0.01942 0.01348 2.00266 A23 2.18148 0.00052 -0.01984 0.03585 0.01614 2.19762 A24 2.11235 -0.00183 -0.01231 -0.01664 -0.02955 2.08280 A25 1.57156 -0.00134 -0.00703 -0.00836 -0.01102 1.56053 A26 2.21309 0.00110 0.07243 0.01920 0.09927 2.31237 A27 2.17786 -0.00180 -0.06966 0.00352 -0.06949 2.10837 A28 2.04535 0.00106 0.07836 -0.00134 0.08227 2.12762 A29 2.05791 0.00087 -0.00842 0.00004 -0.01127 2.04665 A30 2.28450 -0.00454 -0.04462 -0.02848 -0.08705 2.19745 D1 1.23163 -0.00017 0.05202 0.03388 0.08494 1.31658 D2 -0.76012 -0.00026 0.04633 0.03495 0.08005 -0.68007 D3 -2.87167 0.00059 0.06138 0.04237 0.10164 -2.77002 D4 -3.05980 -0.00008 0.05770 0.03282 0.08984 -2.96996 D5 1.23163 -0.00017 0.05202 0.03388 0.08494 1.31658 D6 -0.87991 0.00068 0.06707 0.04130 0.10654 -0.77338 D7 -0.87991 0.00068 0.06707 0.04130 0.10654 -0.77338 D8 -2.87167 0.00059 0.06138 0.04237 0.10164 -2.77002 D9 1.29997 0.00144 0.07643 0.04978 0.12323 1.42321 D10 0.67627 -0.00052 -0.04499 -0.01559 -0.06249 0.61378 D11 -2.48489 -0.00029 0.00301 -0.02863 -0.02736 -2.51224 D12 -1.32323 -0.00059 -0.03235 -0.03134 -0.06591 -1.38914 D13 1.79881 -0.00036 0.01565 -0.04438 -0.03078 1.76802 D14 2.77647 -0.00049 -0.03636 -0.03577 -0.07498 2.70150 D15 -0.38468 -0.00026 0.01165 -0.04881 -0.03984 -0.42452 D16 2.77647 -0.00049 -0.03636 -0.03577 -0.07498 2.70150 D17 -0.38468 -0.00026 0.01165 -0.04881 -0.03984 -0.42452 D18 -1.32323 -0.00059 -0.03235 -0.03134 -0.06591 -1.38914 D19 1.79881 -0.00036 0.01565 -0.04438 -0.03078 1.76802 D20 0.67627 -0.00052 -0.04499 -0.01559 -0.06249 0.61378 D21 -2.48488 -0.00029 0.00301 -0.02863 -0.02736 -2.51224 D22 -0.03004 0.00098 -0.08524 0.03879 -0.05688 -0.08692 D23 -3.10105 -0.00130 -0.09034 0.00078 -0.09089 3.09124 D24 -0.71211 -0.00244 -0.04552 0.02228 -0.01392 -0.72603 D25 3.09070 0.00126 -0.03287 0.02492 -0.01980 3.07090 D26 0.01968 -0.00102 -0.03797 -0.01309 -0.05381 -0.03413 D27 2.40863 -0.00216 0.00685 0.00841 0.02316 2.43179 D28 -0.81933 0.00051 0.19713 0.01578 0.20705 -0.61228 D29 2.25667 0.00252 0.19875 0.05126 0.23731 2.49398 D30 1.71794 -0.00069 -0.11329 -0.06191 -0.17395 1.54399 D31 -2.20068 -0.00393 -0.16638 -0.05106 -0.21307 -2.41375 D32 1.71794 -0.00069 -0.11329 -0.06191 -0.17395 1.54399 D33 -2.20068 -0.00393 -0.16638 -0.05106 -0.21307 -2.41375 D34 -0.71211 -0.00244 -0.04552 0.02228 -0.01392 -0.72603 D35 -3.10105 -0.00130 -0.09034 0.00078 -0.09089 3.09124 D36 -0.03004 0.00098 -0.08524 0.03879 -0.05688 -0.08692 D37 2.40863 -0.00216 0.00685 0.00841 0.02316 2.43179 D38 0.01968 -0.00102 -0.03797 -0.01309 -0.05381 -0.03413 D39 3.09070 0.00126 -0.03287 0.02492 -0.01980 3.07090 D40 -0.81933 0.00051 0.19713 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 0.418155 0.001800 NO RMS Displacement 0.090622 0.001200 NO Predicted change in Energy=-6.336075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316519 -0.001105 -1.197730 2 1 0 -0.590335 -0.181862 -2.235048 3 1 0 -1.182767 0.466151 -0.733629 4 6 0 -0.074186 -1.381434 -0.556356 5 1 0 0.884366 -1.772553 -0.891476 6 1 0 -0.831167 -2.050917 -0.959409 7 6 0 -0.166628 -1.468404 0.957101 8 1 0 -0.416222 -2.441649 1.337136 9 6 0 0.013424 -0.471469 1.801813 10 1 0 0.325227 0.498979 1.473711 11 1 0 -0.117172 -0.615337 2.858559 12 6 0 0.849791 0.971632 -1.210631 13 1 0 0.812383 1.708147 -1.991705 14 6 0 1.871371 0.965848 -0.376259 15 1 0 2.677660 1.667055 -0.488833 16 1 0 1.919497 0.292285 0.454787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087970 0.000000 3 H 1.088165 1.739297 0.000000 4 C 1.541231 2.126826 2.161931 0.000000 5 H 2.161931 2.551515 3.051188 1.088165 0.000000 6 H 2.126826 2.275658 2.551515 1.087970 1.739297 7 C 2.611270 3.467641 2.762898 1.518770 2.148100 8 H 3.520191 4.230538 3.651158 2.196897 2.665695 9 C 3.054073 4.092022 2.956090 2.529165 3.115312 10 H 2.792582 3.880295 2.673476 2.795828 3.326650 11 H 4.107371 5.133870 3.899862 3.500057 4.050307 12 C 1.518770 2.110437 2.148100 2.611270 2.762898 13 H 2.196897 2.366214 2.665695 3.520191 3.651158 14 C 2.529165 3.291251 3.115312 3.054073 2.956090 15 H 3.500057 4.140960 4.050307 4.107372 3.899862 16 H 2.795828 3.709351 3.326650 2.792583 2.673476 6 7 8 9 10 6 H 0.000000 7 C 2.110437 0.000000 8 H 2.366214 1.074211 0.000000 9 C 3.291251 1.319028 2.069331 0.000000 10 H 3.709351 2.092701 3.035735 1.070813 0.000000 11 H 4.140960 2.084636 2.395740 1.074460 1.831726 12 C 3.467641 3.418472 4.443467 3.443381 2.775655 13 H 4.230538 4.443467 5.459987 4.447453 3.702501 14 C 4.092022 3.443381 4.447453 3.203412 2.455792 15 H 5.133870 4.473455 5.457812 4.113210 3.278707 16 H 3.880295 2.775655 3.702501 2.455792 1.903319 11 12 13 14 15 11 H 0.000000 12 C 4.473455 0.000000 13 H 5.457812 1.074211 0.000000 14 C 4.113210 1.319028 2.069331 0.000000 15 H 4.921934 2.084636 2.395740 1.074460 0.000000 16 H 3.278707 2.092701 3.035735 1.070813 1.831726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.057891 0.470513 2 1 0 -1.070250 -2.040250 0.386290 3 1 0 -0.272281 -0.969923 1.501100 4 6 0 0.610299 -1.057891 -0.470513 5 1 0 0.272281 -0.969923 -1.501100 6 1 0 1.070250 -2.040250 -0.386290 7 6 0 1.698095 -0.034484 -0.194830 8 1 0 2.673650 -0.307999 -0.551778 9 6 0 1.539990 1.110682 0.440333 10 1 0 0.576382 1.453699 0.757258 11 1 0 2.378781 1.754625 0.630680 12 6 0 -1.698095 -0.034484 0.194830 13 1 0 -2.673650 -0.308000 0.551777 14 6 0 -1.539990 1.110682 -0.440333 15 1 0 -2.378782 1.754625 -0.630680 16 1 0 -0.576382 1.453699 -0.757258 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2794924 2.7723089 2.0931505 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 224.3337501708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.680411472 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 -0.001887276 0.004136187 -0.003466528 2 1 0.000163687 0.001209855 0.000697325 3 1 0.001055344 -0.000362830 0.000542266 4 6 0.000059811 -0.005643547 0.000912951 5 1 -0.000221963 0.001050233 0.000622246 6 1 0.001012242 -0.000239907 0.000945842 7 6 0.000581563 0.007743550 -0.001730727 8 1 -0.000993432 -0.001050898 0.000508141 9 6 -0.001755257 -0.005566468 0.002403890 10 1 -0.008597393 0.000726233 0.003740302 11 1 0.001666121 0.000671140 -0.000136389 12 6 0.001923507 -0.005677284 0.005231129 13 1 0.000360213 0.000528599 -0.001392953 14 6 0.000110482 0.004209802 -0.004702161 15 1 -0.000549040 0.000250263 0.001697318 16 1 0.007071392 -0.001984929 -0.005872649 ------------------------------------------------------------------- Cartesian Forces: Max 0.008597393 RMS 0.003118300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004908126 RMS 0.001221353 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 --- 0.34891 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37305 0.37376 0.37835 0.50637 Eigenvalues --- 0.50906 0.701671000.000001000.000001000.00000 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=-1.73899283D-03. Quartic linear search produced a step of 0.20594. Iteration 1 RMS(Cart)= 0.03222839 RMS(Int)= 0.00101970 Iteration 2 RMS(Cart)= 0.00047719 RMS(Int)= 0.00091460 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00091460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 -0.00091 0.00105 -0.00261 -0.00156 2.05440 R2 2.05633 -0.00076 0.00066 -0.00303 -0.00237 2.05396 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 2.05633 -0.00076 0.00066 -0.00303 -0.00237 2.05396 R6 2.05596 -0.00091 0.00105 -0.00261 -0.00156 2.05440 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 2.02354 -0.00010 0.00540 -0.01085 -0.00472 2.01882 R11 2.03044 -0.00043 0.00175 -0.00192 -0.00017 2.03027 R12 4.64077 0.00275 0.07104 0.09397 0.16565 4.80643 R13 4.64077 0.00275 0.07104 0.09397 0.16565 4.80643 R14 3.59675 0.00491 0.07059 0.10600 0.17618 3.77293 R15 2.02996 0.00136 -0.00144 0.00461 0.00317 2.03314 R16 2.49260 -0.00336 0.00196 -0.00601 -0.00414 2.48846 R17 2.03044 -0.00043 0.00175 -0.00192 -0.00017 2.03027 R18 2.02354 -0.00010 0.00540 -0.01085 -0.00472 2.01882 A1 1.85213 -0.00009 -0.00043 0.00248 0.00200 1.85412 A2 1.86246 0.00140 0.00171 0.01626 0.01762 1.88008 A3 1.86668 -0.00001 -0.00198 -0.00244 -0.00380 1.86288 A4 1.90949 0.00005 0.00129 -0.00604 -0.00423 1.90525 A5 1.91763 0.00037 0.00449 -0.00590 -0.00180 1.91583 A6 2.04474 -0.00157 -0.00491 -0.00289 -0.00824 2.03651 A7 1.90949 0.00005 0.00129 -0.00604 -0.00423 1.90525 A8 1.86246 0.00140 0.00171 0.01626 0.01762 1.88008 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 1.91763 0.00037 0.00449 -0.00590 -0.00180 1.91583 A12 1.86668 -0.00001 -0.00198 -0.00244 -0.00380 1.86288 A13 2.00266 -0.00119 0.00278 -0.00751 -0.00480 1.99787 A14 2.19762 0.00254 0.00332 0.01616 0.01948 2.21710 A15 2.08280 -0.00134 -0.00609 -0.00851 -0.01464 2.06816 A16 2.12762 -0.00073 0.01694 -0.00590 0.01212 2.13974 A17 2.10837 0.00116 -0.01431 0.00552 -0.00954 2.09883 A18 1.56053 -0.00129 -0.00227 -0.00536 -0.00702 1.55352 A19 2.04665 -0.00042 -0.00232 0.00067 -0.00222 2.04442 A20 2.31237 -0.00041 0.02044 -0.00113 0.02094 2.33330 A21 2.19745 -0.00098 -0.01793 -0.00613 -0.02620 2.17124 A22 2.00266 -0.00119 0.00278 -0.00751 -0.00480 1.99787 A23 2.19762 0.00254 0.00332 0.01616 0.01948 2.21710 A24 2.08280 -0.00134 -0.00609 -0.00851 -0.01464 2.06816 A25 1.56053 -0.00129 -0.00227 -0.00536 -0.00702 1.55352 A26 2.31237 -0.00041 0.02044 -0.00113 0.02094 2.33330 A27 2.10837 0.00116 -0.01431 0.00552 -0.00954 2.09883 A28 2.12762 -0.00073 0.01694 -0.00590 0.01212 2.13974 A29 2.04665 -0.00042 -0.00232 0.00067 -0.00222 2.04442 A30 2.19745 -0.00098 -0.01793 -0.00613 -0.02620 2.17124 D1 1.31658 0.00023 0.01749 0.03750 0.05478 1.37135 D2 -0.68007 -0.00042 0.01649 0.02906 0.04527 -0.63480 D3 -2.77002 -0.00047 0.02093 0.02167 0.04208 -2.72794 D4 -2.96996 0.00089 0.01850 0.04595 0.06429 -2.90568 D5 1.31658 0.00023 0.01749 0.03750 0.05478 1.37135 D6 -0.77338 0.00019 0.02194 0.03011 0.05160 -0.72178 D7 -0.77338 0.00019 0.02194 0.03011 0.05160 -0.72178 D8 -2.77002 -0.00047 0.02093 0.02167 0.04208 -2.72794 D9 1.42321 -0.00051 0.02538 0.01427 0.03890 1.46211 D10 0.61378 -0.00029 -0.01287 -0.02376 -0.03696 0.57682 D11 -2.51224 -0.00061 -0.00563 -0.03462 -0.04075 -2.55299 D12 -1.38914 -0.00037 -0.01357 -0.02240 -0.03637 -1.42551 D13 1.76802 -0.00068 -0.00634 -0.03326 -0.04015 1.72787 D14 2.70150 0.00050 -0.01544 -0.00643 -0.02237 2.67912 D15 -0.42452 0.00018 -0.00821 -0.01730 -0.02616 -0.45068 D16 2.70150 0.00050 -0.01544 -0.00643 -0.02237 2.67912 D17 -0.42452 0.00018 -0.00821 -0.01730 -0.02616 -0.45068 D18 -1.38914 -0.00037 -0.01357 -0.02240 -0.03637 -1.42551 D19 1.76802 -0.00068 -0.00634 -0.03326 -0.04015 1.72787 D20 0.61378 -0.00029 -0.01287 -0.02376 -0.03696 0.57682 D21 -2.51224 -0.00061 -0.00563 -0.03462 -0.04075 -2.55299 D22 -0.08692 0.00108 -0.01171 0.03591 0.02226 -0.06466 D23 3.09124 0.00095 -0.01872 0.02615 0.00733 3.09857 D24 -0.72603 0.00001 -0.00287 0.02359 0.02251 -0.70352 D25 3.07090 0.00075 -0.00408 0.02457 0.01824 3.08914 D26 -0.03413 0.00062 -0.01108 0.01481 0.00331 -0.03081 D27 2.43179 -0.00031 0.00477 0.01224 0.01849 2.45028 D28 -0.61228 -0.00095 0.04264 -0.02073 0.02097 -0.59130 D29 2.49398 -0.00079 0.04887 -0.01120 0.03531 2.52929 D30 1.54399 0.00035 -0.03582 -0.01013 -0.04549 1.49851 D31 -2.41375 0.00025 -0.04388 -0.00894 -0.05188 -2.46563 D32 1.54399 0.00035 -0.03582 -0.01013 -0.04549 1.49851 D33 -2.41375 0.00025 -0.04388 -0.00894 -0.05188 -2.46563 D34 -0.72603 0.00001 -0.00287 0.02359 0.02251 -0.70352 D35 3.09124 0.00095 -0.01872 0.02615 0.00733 3.09857 D36 -0.08692 0.00108 -0.01171 0.03591 0.02226 -0.06466 D37 2.43179 -0.00031 0.00477 0.01224 0.01849 2.45028 D38 -0.03413 0.00062 -0.01108 0.01481 0.00331 -0.03081 D39 3.07090 0.00075 -0.00408 0.02457 0.01824 3.08914 D40 -0.61228 -0.00095 0.04264 -0.02073 0.02097 -0.59130 D41 2.49398 -0.00079 0.04887 -0.01120 0.03531 2.52929 Item Value Threshold Converged? Maximum Force 0.004908 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.112120 0.001800 NO RMS Displacement 0.032275 0.001200 NO Predicted change in Energy=-1.164111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317058 0.002813 -1.192056 2 1 0 -0.616512 -0.158266 -2.224656 3 1 0 -1.163478 0.475273 -0.700398 4 6 0 -0.067800 -1.380529 -0.553860 5 1 0 0.905402 -1.748413 -0.868360 6 1 0 -0.800692 -2.070967 -0.963795 7 6 0 -0.184714 -1.465057 0.954947 8 1 0 -0.451656 -2.438483 1.327401 9 6 0 -0.008236 -0.488040 1.820023 10 1 0 0.302952 0.491011 1.526911 11 1 0 -0.157777 -0.660942 2.869793 12 6 0 0.857783 0.959960 -1.222582 13 1 0 0.822259 1.683899 -2.017684 14 6 0 1.887590 0.977932 -0.402071 15 1 0 2.683844 1.684268 -0.548165 16 1 0 1.966817 0.320909 0.436581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087144 0.000000 3 H 1.086909 1.738938 0.000000 4 C 1.543716 2.141628 2.160088 0.000000 5 H 2.160088 2.585407 3.041916 1.086909 0.000000 6 H 2.141628 2.298285 2.585407 1.087144 1.738938 7 C 2.604185 3.464683 2.731854 1.515689 2.143150 8 H 3.510799 4.224177 3.620584 2.192203 2.671923 9 C 3.067398 4.103435 2.935145 2.536810 3.106554 10 H 2.831171 3.916788 2.666752 2.823071 3.333960 11 H 4.118805 5.139701 3.879263 3.499614 4.035682 12 C 1.515689 2.104312 2.143150 2.604185 2.731854 13 H 2.192203 2.346588 2.671923 3.510799 3.620584 14 C 2.536810 3.298983 3.106554 3.067398 2.935145 15 H 3.499614 4.134961 4.035682 4.118805 3.879263 16 H 2.823071 3.739703 3.333960 2.831171 2.666752 6 7 8 9 10 6 H 0.000000 7 C 2.104312 0.000000 8 H 2.346588 1.075889 0.000000 9 C 3.298983 1.316838 2.059982 0.000000 10 H 3.739703 2.095510 3.031695 1.068313 0.000000 11 H 4.134961 2.077007 2.371706 1.074371 1.828278 12 C 3.464683 3.421862 4.445948 3.479100 2.843846 13 H 4.224177 4.445948 5.459532 4.487208 3.775820 14 C 4.103435 3.479100 4.487208 3.268170 2.543451 15 H 5.139701 4.517324 5.508737 4.192198 3.376159 16 H 3.916788 2.843847 3.775820 2.543451 1.996547 11 12 13 14 15 11 H 0.000000 12 C 4.517324 0.000000 13 H 5.508737 1.075889 0.000000 14 C 4.192198 1.316838 2.059982 0.000000 15 H 5.025659 2.077007 2.371706 1.074371 0.000000 16 H 3.376159 2.095510 3.031695 1.068313 1.828278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.064025 -2.034147 0.434027 3 1 0 -0.247925 -0.929486 1.500615 4 6 0 0.603845 -1.050311 -0.480766 5 1 0 0.247925 -0.929486 -1.500615 6 1 0 1.064025 -2.034147 -0.434027 7 6 0 1.699512 -0.042096 -0.197340 8 1 0 2.673197 -0.330350 -0.552849 9 6 0 1.575711 1.107505 0.432861 10 1 0 0.633330 1.479573 0.771650 11 1 0 2.437906 1.723828 0.609036 12 6 0 -1.699512 -0.042096 0.197340 13 1 0 -2.673197 -0.330350 0.552849 14 6 0 -1.575711 1.107505 -0.432861 15 1 0 -2.437906 1.723828 -0.609036 16 1 0 -0.633330 1.479573 -0.771650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3132041 2.7211973 2.0719019 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 223.9152259585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.681975064 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 -0.001560157 0.002218381 -0.001857840 2 1 -0.000106171 -0.000516246 0.000848980 3 1 0.000244175 0.000161368 0.000338777 4 6 0.000279428 -0.003274772 0.000068236 5 1 0.000224135 0.000224911 0.000315610 6 1 0.000466390 0.000813368 -0.000345633 7 6 0.000121053 0.002457736 -0.000335470 8 1 -0.000365326 -0.000573261 -0.000252598 9 6 -0.002158826 -0.004413898 0.003313185 10 1 -0.005625789 0.002575037 0.001407413 11 1 0.001761740 0.001273358 0.000161785 12 6 0.000803565 -0.001695078 0.001627459 13 1 -0.000290425 0.000032375 -0.000663703 14 6 0.001514750 0.003882636 -0.004213163 15 1 -0.000089183 0.000106228 0.002175336 16 1 0.004780641 -0.003272144 -0.002588373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005625789 RMS 0.002029286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002883761 RMS 0.000766013 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=-9.74283229D-04. Quartic linear search produced a step of 1.02135. Iteration 1 RMS(Cart)= 0.03868289 RMS(Int)= 0.00662016 Iteration 2 RMS(Cart)= 0.00427742 RMS(Int)= 0.00028696 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00028691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05440 -0.00070 -0.00159 -0.00176 -0.00335 2.05105 R2 2.05396 0.00003 -0.00242 0.00139 -0.00104 2.05292 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 2.05396 0.00003 -0.00242 0.00139 -0.00104 2.05292 R6 2.05440 -0.00070 -0.00159 -0.00176 -0.00335 2.05105 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 2.01882 0.00209 -0.00482 0.01087 0.00642 2.02524 R11 2.03027 -0.00029 -0.00017 -0.00113 -0.00131 2.02896 R12 4.80643 0.00197 0.16919 0.05943 0.22838 5.03480 R13 4.80643 0.00197 0.16919 0.05943 0.22838 5.03480 R14 3.77293 0.00288 0.17994 0.07041 0.25106 4.02398 R15 2.03314 0.00052 0.00324 0.00046 0.00370 2.03684 R16 2.48846 -0.00005 -0.00423 0.00376 -0.00046 2.48801 R17 2.03027 -0.00029 -0.00017 -0.00113 -0.00131 2.02896 R18 2.01882 0.00209 -0.00482 0.01087 0.00642 2.02524 A1 1.85412 0.00007 0.00204 0.00154 0.00355 1.85768 A2 1.88008 -0.00030 0.01800 -0.01451 0.00340 1.88348 A3 1.86288 0.00054 -0.00388 0.01230 0.00882 1.87169 A4 1.90525 0.00015 -0.00432 0.00292 -0.00131 1.90394 A5 1.91583 0.00013 -0.00184 -0.00258 -0.00477 1.91106 A6 2.03651 -0.00055 -0.00841 0.00038 -0.00826 2.02825 A7 1.90525 0.00015 -0.00432 0.00292 -0.00131 1.90394 A8 1.88008 -0.00030 0.01800 -0.01451 0.00340 1.88348 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 1.91583 0.00013 -0.00184 -0.00258 -0.00477 1.91106 A12 1.86288 0.00054 -0.00388 0.01230 0.00882 1.87169 A13 1.99787 -0.00091 -0.00490 -0.00201 -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 2.13974 -0.00058 0.01238 -0.00903 0.00350 2.14324 A17 2.09883 0.00124 -0.00975 0.01236 0.00256 2.10139 A18 1.55352 -0.00078 -0.00717 -0.01153 -0.01901 1.53450 A19 2.04442 -0.00065 -0.00227 -0.00344 -0.00594 2.03849 A20 2.33330 -0.00091 0.02138 -0.01104 0.01090 2.34420 A21 2.17124 -0.00066 -0.02676 -0.00133 -0.02807 2.14317 A22 1.99787 -0.00091 -0.00490 -0.00201 -0.00676 1.99111 A23 2.21710 0.00091 0.01989 -0.00571 0.01381 2.23091 A24 2.06816 -0.00001 -0.01495 0.00781 -0.00700 2.06117 A25 1.55352 -0.00078 -0.00717 -0.01153 -0.01901 1.53450 A26 2.33330 -0.00091 0.02138 -0.01104 0.01090 2.34420 A27 2.09883 0.00124 -0.00975 0.01236 0.00256 2.10139 A28 2.13974 -0.00058 0.01238 -0.00903 0.00350 2.14324 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 1.46191 D2 -0.63480 0.00030 0.04623 0.03911 0.08523 -0.54957 D3 -2.72794 0.00018 0.04298 0.03398 0.07665 -2.65129 D4 -2.90568 0.00031 0.06566 0.03029 0.09587 -2.80980 D5 1.37135 0.00030 0.05595 0.03470 0.09055 1.46191 D6 -0.72178 0.00019 0.05270 0.02957 0.08197 -0.63981 D7 -0.72178 0.00019 0.05270 0.02957 0.08197 -0.63981 D8 -2.72794 0.00018 0.04298 0.03398 0.07665 -2.65129 D9 1.46211 0.00007 0.03973 0.02885 0.06807 1.53018 D10 0.57682 0.00040 -0.03775 0.00836 -0.02944 0.54738 D11 -2.55299 0.00032 -0.04162 -0.00111 -0.04303 -2.59602 D12 -1.42551 -0.00004 -0.03715 0.00127 -0.03594 -1.46145 D13 1.72787 -0.00012 -0.04101 -0.00820 -0.04953 1.67834 D14 2.67912 0.00007 -0.02285 -0.00079 -0.02371 2.65541 D15 -0.45068 -0.00001 -0.02672 -0.01027 -0.03730 -0.48798 D16 2.67912 0.00007 -0.02285 -0.00079 -0.02371 2.65541 D17 -0.45068 -0.00001 -0.02672 -0.01027 -0.03730 -0.48798 D18 -1.42551 -0.00004 -0.03715 0.00127 -0.03594 -1.46145 D19 1.72787 -0.00012 -0.04101 -0.00820 -0.04953 1.67834 D20 0.57682 0.00040 -0.03775 0.00836 -0.02944 0.54738 D21 -2.55299 0.00032 -0.04162 -0.00111 -0.04303 -2.59602 D22 -0.06466 0.00065 0.02273 0.01612 0.03848 -0.02618 D23 3.09857 0.00073 0.00748 0.02259 0.03027 3.12884 D24 -0.70352 -0.00035 0.02299 0.00575 0.02942 -0.67410 D25 3.08914 0.00058 0.01863 0.00637 0.02441 3.11355 D26 -0.03081 0.00066 0.00338 0.01284 0.01619 -0.01462 D27 2.45028 -0.00042 0.01889 -0.00400 0.01534 2.46563 D28 -0.59130 -0.00089 0.02142 -0.01718 0.00445 -0.58686 D29 2.52929 -0.00094 0.03606 -0.02327 0.01248 2.54177 D30 1.49851 0.00065 -0.04646 0.02086 -0.02523 1.47327 D31 -2.46563 0.00087 -0.05299 0.01664 -0.03625 -2.50188 D32 1.49851 0.00065 -0.04646 0.02086 -0.02523 1.47327 D33 -2.46563 0.00087 -0.05299 0.01664 -0.03625 -2.50188 D34 -0.70352 -0.00035 0.02299 0.00575 0.02942 -0.67410 D35 3.09857 0.00073 0.00748 0.02259 0.03027 3.12884 D36 -0.06466 0.00065 0.02273 0.01612 0.03848 -0.02618 D37 2.45028 -0.00042 0.01889 -0.00400 0.01534 2.46563 D38 -0.03081 0.00066 0.00338 0.01284 0.01619 -0.01462 D39 3.08914 0.00058 0.01863 0.00637 0.02441 3.11355 D40 -0.59130 -0.00089 0.02142 -0.01718 0.00445 -0.58686 D41 2.52929 -0.00094 0.03606 -0.02327 0.01248 2.54177 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.115108 0.001800 NO RMS Displacement 0.041890 0.001200 NO Predicted change in Energy=-8.544954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316103 0.011387 -1.179234 2 1 0 -0.660213 -0.144641 -2.196716 3 1 0 -1.132025 0.494991 -0.649541 4 6 0 -0.054473 -1.377322 -0.546725 5 1 0 0.939342 -1.714194 -0.827842 6 1 0 -0.753368 -2.081605 -0.986674 7 6 0 -0.212486 -1.468050 0.957203 8 1 0 -0.493623 -2.446349 1.311676 9 6 0 -0.046236 -0.510752 1.845666 10 1 0 0.257008 0.482089 1.579438 11 1 0 -0.202064 -0.705629 2.889950 12 6 0 0.870642 0.950652 -1.245676 13 1 0 0.825453 1.659785 -2.056138 14 6 0 1.914083 0.991152 -0.443794 15 1 0 2.698965 1.704897 -0.609077 16 1 0 2.023823 0.338957 0.399512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085369 0.000000 3 H 1.086360 1.739393 0.000000 4 C 1.548235 2.146834 2.162694 0.000000 5 H 2.162694 2.626002 3.033621 1.086360 0.000000 6 H 2.146834 2.285762 2.626002 1.085369 1.739393 7 C 2.600737 3.449504 2.698279 1.514925 2.138617 8 H 3.503800 4.199336 3.592411 2.188453 2.677121 9 C 3.081473 4.105101 2.901123 2.544513 3.093103 10 H 2.856623 3.936169 2.626391 2.841654 3.329300 11 H 4.133447 5.137975 3.851534 3.504810 4.017710 12 C 1.514925 2.108948 2.138617 2.600737 2.698279 13 H 2.188453 2.341563 2.677121 3.503800 3.592411 14 C 2.544513 3.315082 3.093103 3.081473 2.901123 15 H 3.504810 4.150357 4.017710 4.133447 3.851534 16 H 2.841654 3.765411 3.329300 2.856623 2.626391 6 7 8 9 10 6 H 0.000000 7 C 2.108948 0.000000 8 H 2.341563 1.077849 0.000000 9 C 3.315082 1.316596 2.057143 0.000000 10 H 3.765411 2.100153 3.034946 1.071712 0.000000 11 H 4.150357 2.077717 2.367713 1.073680 1.827255 12 C 3.449504 3.446152 4.465522 3.540164 2.928715 13 H 4.199336 4.465522 5.471971 4.549191 3.863614 14 C 4.105101 3.540164 4.549191 3.367520 2.664303 15 H 5.137975 4.582289 5.578061 4.297789 3.499716 16 H 3.936169 2.928715 3.863614 2.664303 2.129401 11 12 13 14 15 11 H 0.000000 12 C 4.582289 0.000000 13 H 5.578061 1.077849 0.000000 14 C 4.297789 1.316596 2.057143 0.000000 15 H 5.144881 2.077717 2.367713 1.073680 0.000000 16 H 3.499716 2.100153 3.034946 1.071712 1.827255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.034186 -0.496159 2 1 0 1.030097 -2.028180 -0.495052 3 1 0 0.217932 -0.864652 -1.501073 4 6 0 -0.594209 -1.034186 0.496159 5 1 0 -0.217932 -0.864652 1.501073 6 1 0 -1.030097 -2.028180 0.495052 7 6 0 -1.711145 -0.053794 0.202418 8 1 0 -2.676562 -0.364786 0.567128 9 6 0 -1.628433 1.099053 -0.428080 10 1 0 -0.703319 1.492631 -0.799330 11 1 0 -2.505832 1.698547 -0.581597 12 6 0 1.711145 -0.053794 -0.202418 13 1 0 2.676562 -0.364786 -0.567128 14 6 0 1.628433 1.099053 0.428080 15 1 0 2.505832 1.698547 0.581597 16 1 0 0.703319 1.492631 0.799330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3740185 2.6368366 2.0392860 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 223.1192594570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.683188920 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 0.000491026 -0.000452083 0.000464851 2 1 0.000122492 -0.000149983 -0.000045317 3 1 -0.000151426 0.000109804 -0.000078157 4 6 -0.000068397 0.000800683 0.000125704 5 1 0.000057800 -0.000187029 -0.000052670 6 1 -0.000158025 0.000120675 -0.000004333 7 6 -0.000182263 -0.002057333 0.001347778 8 1 0.000615087 0.000312011 -0.000344830 9 6 -0.000976004 -0.000539965 0.000385186 10 1 -0.003560880 0.000563921 0.000639386 11 1 0.000789156 0.001030608 0.000371032 12 6 0.000184501 0.002059183 -0.001344644 13 1 -0.000400051 -0.000134642 0.000645306 14 6 0.000489811 0.000138932 -0.001064568 15 1 0.000398706 -0.000050813 0.001288811 16 1 0.002348465 -0.001563969 -0.002333536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560880 RMS 0.001000853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001652804 RMS 0.000487535 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 0.50529 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=-4.74466815D-04. Quartic linear search produced a step of 0.56505. Iteration 1 RMS(Cart)= 0.02716421 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 2.05105 0.00003 -0.00190 0.00013 -0.00177 2.04928 R2 2.05292 0.00012 -0.00059 -0.00014 -0.00073 2.05220 R3 2.92574 0.00017 0.00482 0.00372 0.00841 2.93415 R4 2.86279 0.00043 -0.00082 0.00192 0.00113 2.86392 R5 2.05292 0.00012 -0.00059 -0.00014 -0.00073 2.05220 R6 2.05105 0.00003 -0.00190 0.00013 -0.00177 2.04928 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 2.02524 0.00027 0.00363 -0.00211 0.00162 2.02686 R11 2.02896 0.00006 -0.00074 0.00026 -0.00048 2.02848 R12 5.03480 0.00092 0.12904 0.03356 0.16237 5.19717 R13 5.03480 0.00092 0.12904 0.03356 0.16237 5.19717 R14 4.02398 0.00165 0.14186 0.05082 0.19312 4.21710 R15 2.03684 -0.00056 0.00209 -0.00207 0.00002 2.03686 R16 2.48801 0.00013 -0.00026 -0.00150 -0.00166 2.48634 R17 2.02896 0.00006 -0.00074 0.00026 -0.00048 2.02848 R18 2.02524 0.00027 0.00363 -0.00211 0.00162 2.02686 A1 1.85768 0.00007 0.00201 -0.00168 0.00031 1.85799 A2 1.88348 0.00002 0.00192 -0.00097 0.00104 1.88453 A3 1.87169 -0.00038 0.00498 -0.00391 0.00116 1.87285 A4 1.90394 -0.00029 -0.00074 0.00037 -0.00042 1.90352 A5 1.91106 0.00011 -0.00269 -0.00096 -0.00368 1.90738 A6 2.02825 0.00045 -0.00467 0.00642 0.00161 2.02986 A7 1.90394 -0.00029 -0.00074 0.00037 -0.00042 1.90352 A8 1.88348 0.00002 0.00192 -0.00097 0.00104 1.88453 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 1.91106 0.00011 -0.00269 -0.00096 -0.00368 1.90738 A12 1.87169 -0.00038 0.00498 -0.00391 0.00116 1.87285 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 2.14324 0.00022 0.00198 -0.00525 -0.00338 2.13986 A17 2.10139 0.00031 0.00145 0.00622 0.00760 2.10899 A18 1.53450 -0.00012 -0.01074 -0.01172 -0.02249 1.51201 A19 2.03849 -0.00053 -0.00336 -0.00106 -0.00427 2.03422 A20 2.34420 -0.00056 0.00616 -0.00606 0.00004 2.34425 A21 2.14317 -0.00015 -0.01586 -0.00001 -0.01579 2.12738 A22 1.99111 0.00025 -0.00382 0.00367 -0.00016 1.99095 A23 2.23091 -0.00094 0.00780 -0.00956 -0.00186 2.22905 A24 2.06117 0.00069 -0.00395 0.00588 0.00191 2.06308 A25 1.53450 -0.00012 -0.01074 -0.01172 -0.02249 1.51201 A26 2.34420 -0.00056 0.00616 -0.00606 0.00004 2.34425 A27 2.10139 0.00031 0.00145 0.00622 0.00760 2.10899 A28 2.14324 0.00022 0.00198 -0.00525 -0.00338 2.13986 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 1.46191 0.00006 0.05117 -0.00047 0.05071 1.51262 D2 -0.54957 0.00012 0.04816 0.00184 0.05000 -0.49957 D3 -2.65129 0.00030 0.04331 0.00338 0.04662 -2.60467 D4 -2.80980 0.00000 0.05417 -0.00279 0.05142 -2.75838 D5 1.46191 0.00006 0.05117 -0.00047 0.05071 1.51262 D6 -0.63981 0.00024 0.04632 0.00107 0.04733 -0.59248 D7 -0.63981 0.00024 0.04632 0.00107 0.04733 -0.59248 D8 -2.65129 0.00030 0.04331 0.00338 0.04662 -2.60467 D9 1.53018 0.00048 0.03846 0.00493 0.04324 1.57342 D10 0.54738 0.00027 -0.01663 0.01980 0.00323 0.55061 D11 -2.59602 0.00035 -0.02431 0.01367 -0.01066 -2.60667 D12 -1.46145 0.00034 -0.02031 0.02436 0.00411 -1.45734 D13 1.67834 0.00042 -0.02799 0.01824 -0.00978 1.66856 D14 2.65541 0.00031 -0.01340 0.01979 0.00652 2.66194 D15 -0.48798 0.00038 -0.02108 0.01366 -0.00737 -0.49535 D16 2.65541 0.00031 -0.01340 0.01979 0.00652 2.66193 D17 -0.48798 0.00038 -0.02108 0.01366 -0.00737 -0.49535 D18 -1.46145 0.00034 -0.02031 0.02436 0.00411 -1.45734 D19 1.67834 0.00042 -0.02799 0.01824 -0.00978 1.66856 D20 0.54738 0.00027 -0.01663 0.01980 0.00323 0.55061 D21 -2.59602 0.00035 -0.02431 0.01367 -0.01066 -2.60667 D22 -0.02618 -0.00005 0.02174 -0.00408 0.01775 -0.00843 D23 3.12884 0.00024 0.01710 0.00382 0.02112 -3.13323 D24 -0.67410 -0.00040 0.01662 -0.01070 0.00617 -0.66793 D25 3.11355 0.00003 0.01379 -0.01042 0.00336 3.11690 D26 -0.01462 0.00032 0.00915 -0.00252 0.00673 -0.00789 D27 2.46563 -0.00033 0.00867 -0.01704 -0.00822 2.45741 D28 -0.58686 -0.00042 0.00251 -0.01098 -0.00810 -0.59496 D29 2.54177 -0.00070 0.00705 -0.01856 -0.01126 2.53051 D30 1.47327 0.00129 -0.01426 0.03088 0.01671 1.48999 D31 -2.50188 0.00117 -0.02048 0.02086 0.00053 -2.50135 D32 1.47327 0.00129 -0.01426 0.03088 0.01671 1.48998 D33 -2.50188 0.00117 -0.02048 0.02086 0.00053 -2.50135 D34 -0.67410 -0.00040 0.01662 -0.01070 0.00617 -0.66793 D35 3.12884 0.00024 0.01710 0.00382 0.02112 -3.13323 D36 -0.02618 -0.00005 0.02174 -0.00408 0.01775 -0.00843 D37 2.46563 -0.00033 0.00867 -0.01704 -0.00822 2.45741 D38 -0.01462 0.00032 0.00915 -0.00252 0.00673 -0.00789 D39 3.11355 0.00003 0.01379 -0.01042 0.00336 3.11690 D40 -0.58686 -0.00042 0.00251 -0.01098 -0.00810 -0.59496 D41 2.54177 -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 0.092711 0.001800 NO RMS Displacement 0.027197 0.001200 NO Predicted change in Energy=-3.542983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311157 0.019522 -1.168856 2 1 0 -0.680279 -0.135143 -2.176735 3 1 0 -1.109647 0.510878 -0.620837 4 6 0 -0.045018 -1.373578 -0.536980 5 1 0 0.958578 -1.695755 -0.798396 6 1 0 -0.724666 -2.083979 -0.994586 7 6 0 -0.228696 -1.476399 0.963852 8 1 0 -0.498884 -2.461721 1.307247 9 6 0 -0.081067 -0.524336 1.859893 10 1 0 0.207947 0.475074 1.599021 11 1 0 -0.233070 -0.722851 2.903795 12 6 0 0.879252 0.952732 -1.262946 13 1 0 0.817430 1.664200 -2.070270 14 6 0 1.934515 0.992860 -0.478141 15 1 0 2.715731 1.710373 -0.642820 16 1 0 2.057754 0.333492 0.358788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084432 0.000000 3 H 1.085975 1.738539 0.000000 4 C 1.552683 2.150831 2.166020 0.000000 5 H 2.166020 2.649751 3.029573 1.085975 0.000000 6 H 2.150831 2.279783 2.649751 1.084432 1.738539 7 C 2.606343 3.444733 2.690090 1.515522 2.136178 8 H 3.510398 4.193328 3.595398 2.188886 2.672945 9 C 3.085781 4.099377 2.878136 2.543131 3.085383 10 H 2.852742 3.926531 2.581687 2.836196 3.320174 11 H 4.140495 5.133924 3.835819 3.506814 4.009088 12 C 1.515522 2.109649 2.136178 2.606343 2.690090 13 H 2.188886 2.343523 2.672945 3.510398 3.595398 14 C 2.543131 3.315834 3.085383 3.085781 2.878136 15 H 3.506814 4.158330 4.009088 4.140495 3.835819 16 H 2.836196 3.761026 3.320174 2.852742 2.581687 6 7 8 9 10 6 H 0.000000 7 C 2.109649 0.000000 8 H 2.343523 1.077859 0.000000 9 C 3.315834 1.315716 2.057535 0.000000 10 H 3.761026 2.098177 3.034717 1.072569 0.000000 11 H 4.158330 2.081161 2.375561 1.073426 1.825365 12 C 3.444733 3.476616 4.490395 3.585536 2.978198 13 H 4.193328 4.490395 5.492134 4.587283 3.905020 14 C 4.099377 3.585536 4.587283 3.439601 2.750225 15 H 5.133924 4.626723 5.616305 4.368018 3.583405 16 H 3.926530 2.978198 3.905020 2.750225 2.231593 11 12 13 14 15 11 H 0.000000 12 C 4.626723 0.000000 13 H 5.616305 1.077859 0.000000 14 C 4.368018 1.315716 2.057535 0.000000 15 H 5.214834 2.081161 2.375561 1.073426 0.000000 16 H 3.583406 2.098177 3.034717 1.072569 1.825365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.590038 -1.018887 -0.504541 2 1 0 1.010104 -2.018374 -0.528244 3 1 0 0.204764 -0.823419 -1.500883 4 6 0 -0.590038 -1.018887 0.504541 5 1 0 -0.204764 -0.823419 1.500883 6 1 0 -1.010104 -2.018374 0.528244 7 6 0 -1.725592 -0.059463 0.209872 8 1 0 -2.680281 -0.375871 0.597474 9 6 0 -1.664415 1.086905 -0.432940 10 1 0 -0.747921 1.479786 -0.828019 11 1 0 -2.543580 1.686550 -0.573432 12 6 0 1.725592 -0.059463 -0.209872 13 1 0 2.680281 -0.375871 -0.597474 14 6 0 1.664415 1.086905 0.432940 15 1 0 2.543580 1.686551 0.573432 16 1 0 0.747921 1.479786 0.828019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4405200 2.5702258 2.0177886 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 222.5925553117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.683759832 A.U. after 10 cycles Convg = 0.6225D-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 0.001226088 -0.001855384 0.001215258 2 1 -0.000053954 -0.000352613 -0.000498006 3 1 -0.000404494 0.000092668 -0.000124942 4 6 -0.000458755 0.002488309 -0.000143037 5 1 0.000127776 -0.000320914 -0.000261725 6 1 -0.000518968 -0.000119954 -0.000302558 7 6 0.000596178 -0.002939910 0.000847080 8 1 0.000592504 0.000333283 -0.000299072 9 6 -0.000004455 0.001499006 0.000071378 10 1 -0.002573097 0.000420335 0.000288489 11 1 0.000044905 0.000540608 0.000247503 12 6 -0.000951331 0.002646968 -0.001343339 13 1 -0.000345041 -0.000129167 0.000644859 14 6 0.000737599 -0.000894281 0.000953062 15 1 0.000415697 -0.000160685 0.000396116 16 1 0.001569347 -0.001248268 -0.001691067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939910 RMS 0.001055574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001413293 RMS 0.000474997 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=-3.94408889D-04. Quartic linear search produced a step of 1.10502. Iteration 1 RMS(Cart)= 0.03304082 RMS(Int)= 0.00497674 Iteration 2 RMS(Cart)= 0.00376791 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 2.04928 0.00053 -0.00196 0.00225 0.00030 2.04958 R2 2.05220 0.00028 -0.00080 0.00083 0.00003 2.05222 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 2.05220 0.00028 -0.00080 0.00083 0.00003 2.05222 R6 2.04928 0.00053 -0.00196 0.00225 0.00030 2.04958 R7 2.86392 0.00042 0.00125 0.00249 0.00398 2.86791 R8 2.03686 -0.00055 0.00002 -0.00125 -0.00122 2.03563 R9 2.48634 0.00105 -0.00184 0.00205 0.00065 2.48699 R10 2.02686 -0.00014 0.00179 -0.00053 0.00136 2.02822 R11 2.02848 0.00013 -0.00053 0.00055 0.00001 2.02850 R12 5.19717 0.00006 0.17942 0.02244 0.20144 5.39861 R13 5.19717 0.00006 0.17942 0.02244 0.20144 5.39861 R14 4.21710 0.00141 0.21340 0.04757 0.26139 4.47849 R15 2.03686 -0.00055 0.00002 -0.00125 -0.00122 2.03563 R16 2.48634 0.00105 -0.00184 0.00205 0.00065 2.48699 R17 2.02848 0.00013 -0.00053 0.00055 0.00001 2.02850 R18 2.02686 -0.00014 0.00179 -0.00053 0.00136 2.02822 A1 1.85799 0.00002 0.00035 -0.00162 -0.00132 1.85667 A2 1.88453 -0.00013 0.00115 -0.00417 -0.00259 1.88194 A3 1.87285 -0.00021 0.00128 -0.00001 0.00132 1.87417 A4 1.90352 -0.00020 -0.00046 0.00048 -0.00019 1.90333 A5 1.90738 0.00017 -0.00407 0.00134 -0.00254 1.90484 A6 2.02986 0.00032 0.00178 0.00344 0.00483 2.03470 A7 1.90352 -0.00020 -0.00046 0.00048 -0.00019 1.90333 A8 1.88453 -0.00013 0.00115 -0.00417 -0.00259 1.88194 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 1.90738 0.00017 -0.00407 0.00134 -0.00254 1.90484 A12 1.87285 -0.00021 0.00128 -0.00001 0.00132 1.87417 A13 1.99095 0.00028 -0.00017 0.00185 0.00153 1.99248 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 2.13986 0.00032 -0.00373 -0.00226 -0.00613 2.13373 A17 2.10899 -0.00006 0.00840 0.00097 0.00898 2.11797 A18 1.51201 -0.00021 -0.02485 -0.01600 -0.04099 1.47102 A19 2.03422 -0.00026 -0.00472 0.00120 -0.00304 2.03117 A20 2.34425 -0.00021 0.00005 0.00128 0.00104 2.34528 A21 2.12738 -0.00043 -0.01745 -0.00664 -0.02432 2.10307 A22 1.99095 0.00028 -0.00017 0.00185 0.00153 1.99248 A23 2.22905 -0.00093 -0.00205 -0.00554 -0.00743 2.22162 A24 2.06308 0.00065 0.00212 0.00385 0.00585 2.06893 A25 1.51201 -0.00021 -0.02485 -0.01600 -0.04099 1.47102 A26 2.34425 -0.00021 0.00005 0.00128 0.00104 2.34528 A27 2.10899 -0.00006 0.00840 0.00097 0.00898 2.11797 A28 2.13986 0.00032 -0.00373 -0.00226 -0.00613 2.13373 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 -0.49957 0.00011 0.05525 -0.00774 0.04761 -0.45196 D3 -2.60467 0.00027 0.05152 -0.00684 0.04464 -2.56003 D4 -2.75838 -0.00018 0.05683 -0.01552 0.04153 -2.71684 D5 1.51262 -0.00003 0.05604 -0.01163 0.04457 1.55719 D6 -0.59248 0.00013 0.05231 -0.01073 0.04160 -0.55087 D7 -0.59248 0.00013 0.05231 -0.01073 0.04160 -0.55087 D8 -2.60467 0.00027 0.05152 -0.00684 0.04464 -2.56003 D9 1.57342 0.00043 0.04779 -0.00594 0.04167 1.61510 D10 0.55061 0.00018 0.00357 0.01663 0.02053 0.57114 D11 -2.60667 0.00049 -0.01178 0.02872 0.01710 -2.58957 D12 -1.45734 0.00018 0.00454 0.01786 0.02267 -1.43466 D13 1.66856 0.00049 -0.01080 0.02995 0.01924 1.68781 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 2.66193 0.00007 0.00721 0.01349 0.02139 2.68333 D17 -0.49535 0.00037 -0.00814 0.02558 0.01796 -0.47739 D18 -1.45734 0.00018 0.00454 0.01786 0.02267 -1.43466 D19 1.66856 0.00049 -0.01080 0.02995 0.01924 1.68781 D20 0.55061 0.00018 0.00357 0.01663 0.02053 0.57114 D21 -2.60667 0.00049 -0.01178 0.02872 0.01710 -2.58957 D22 -0.00843 -0.00030 0.01961 -0.02075 -0.00065 -0.00908 D23 -3.13323 -0.00028 0.02334 -0.01382 0.01013 -3.12310 D24 -0.66793 -0.00079 0.00682 -0.02556 -0.01796 -0.68588 D25 3.11690 0.00001 0.00371 -0.00824 -0.00425 3.11265 D26 -0.00789 0.00004 0.00744 -0.00131 0.00652 -0.00137 D27 2.45741 -0.00047 -0.00908 -0.01306 -0.02156 2.43585 D28 -0.59496 -0.00038 -0.00895 -0.00076 -0.00872 -0.60368 D29 2.53051 -0.00040 -0.01244 -0.00741 -0.01887 2.51164 D30 1.48999 0.00123 0.01847 0.03123 0.04985 1.53983 D31 -2.50135 0.00071 0.00059 0.01381 0.01496 -2.48639 D32 1.48998 0.00123 0.01847 0.03123 0.04985 1.53983 D33 -2.50135 0.00071 0.00059 0.01381 0.01496 -2.48639 D34 -0.66793 -0.00079 0.00682 -0.02556 -0.01796 -0.68588 D35 -3.13323 -0.00028 0.02334 -0.01382 0.01013 -3.12310 D36 -0.00843 -0.00030 0.01961 -0.02075 -0.00065 -0.00908 D37 2.45741 -0.00047 -0.00908 -0.01306 -0.02156 2.43585 D38 -0.00789 0.00004 0.00744 -0.00131 0.00652 -0.00137 D39 3.11690 0.00001 0.00371 -0.00824 -0.00425 3.11265 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 0.141749 0.001800 NO RMS Displacement 0.035173 0.001200 NO Predicted change in Energy=-3.287107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304567 0.028839 -1.152927 2 1 0 -0.698135 -0.127815 -2.151375 3 1 0 -1.089184 0.524218 -0.588705 4 6 0 -0.031496 -1.366306 -0.524805 5 1 0 0.980157 -1.674418 -0.771783 6 1 0 -0.693803 -2.080579 -1.001772 7 6 0 -0.236885 -1.488216 0.973912 8 1 0 -0.478914 -2.483896 1.306220 9 6 0 -0.131071 -0.533427 1.873464 10 1 0 0.132937 0.473420 1.611727 11 1 0 -0.281764 -0.730821 2.917776 12 6 0 0.885305 0.962788 -1.275989 13 1 0 0.797595 1.686486 -2.069055 14 6 0 1.963302 0.984451 -0.521359 15 1 0 2.744754 1.702119 -0.684288 16 1 0 2.100492 0.308526 0.300987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084590 0.000000 3 H 1.085989 1.737816 0.000000 4 C 1.554198 2.150348 2.167226 0.000000 5 H 2.167226 2.666818 3.024846 1.085989 0.000000 6 H 2.150348 2.266029 2.666818 1.084590 1.737816 7 C 2.613327 3.439602 2.686648 1.517630 2.136191 8 H 3.520175 4.189765 3.607204 2.191311 2.665003 9 C 3.083064 4.084778 2.845851 2.540728 3.087721 10 H 2.834144 3.900397 2.517550 2.824252 3.318450 11 H 4.141042 5.121843 3.810835 3.509679 4.011941 12 C 1.517630 2.112581 2.136191 2.613327 2.686648 13 H 2.191311 2.352801 2.665003 3.520175 3.607204 14 C 2.540728 3.313205 3.087721 3.083064 2.845851 15 H 3.509679 4.165871 4.011941 4.141041 3.810834 16 H 2.824252 3.746570 3.318450 2.834143 2.517550 6 7 8 9 10 6 H 0.000000 7 C 2.112581 0.000000 8 H 2.352801 1.077211 0.000000 9 C 3.313205 1.316059 2.060846 0.000000 10 H 3.746570 2.095613 3.035361 1.073289 0.000000 11 H 4.165871 2.086689 2.389404 1.073434 1.824264 12 C 3.439602 3.511238 4.517580 3.631906 3.023978 13 H 4.189766 4.517580 5.514893 4.618863 3.932105 14 C 4.084778 3.631906 4.618863 3.524986 2.856824 15 H 5.121843 4.670978 5.645961 4.450857 3.688220 16 H 3.900397 3.023978 3.932105 2.856824 2.369916 11 12 13 14 15 11 H 0.000000 12 C 4.670978 0.000000 13 H 5.645961 1.077211 0.000000 14 C 4.450857 1.316059 2.060846 0.000000 15 H 5.296590 2.086689 2.389404 1.073434 0.000000 16 H 3.688221 2.095613 3.035361 1.073289 1.824264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.984456 -2.005308 -0.560864 3 1 0 0.183864 -0.782682 -1.501205 4 6 0 -0.582435 -0.999048 0.514444 5 1 0 -0.183864 -0.782682 1.501205 6 1 0 -0.984456 -2.005308 0.560864 7 6 0 -1.740631 -0.060827 0.228917 8 1 0 -2.678246 -0.375072 0.656130 9 6 0 -1.704662 1.067356 -0.447783 10 1 0 -0.797853 1.449702 -0.876103 11 1 0 -2.584335 1.668476 -0.578514 12 6 0 1.740631 -0.060827 -0.228917 13 1 0 2.678246 -0.375072 -0.656130 14 6 0 1.704662 1.067356 0.447783 15 1 0 2.584335 1.668476 0.578514 16 1 0 0.797853 1.449701 0.876103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5208555 2.4955727 2.0000553 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 222.0421522077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.684293701 A.U. after 10 cycles Convg = 0.8140D-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 0.001071284 -0.001519097 0.001026934 2 1 0.000111471 -0.000036189 -0.000478508 3 1 -0.000425398 0.000117336 -0.000283690 4 6 -0.000381341 0.002088189 -0.000062853 5 1 0.000026255 -0.000446565 -0.000274047 6 1 -0.000434637 -0.000230371 0.000026937 7 6 0.001055250 -0.001153939 0.000080007 8 1 0.000425193 0.000098452 -0.000098301 9 6 0.001350861 0.001787408 -0.000844968 10 1 -0.002139532 0.000452938 0.000151764 11 1 -0.000472632 -0.000026893 -0.000086796 12 6 -0.000936762 0.001251674 0.000085570 13 1 -0.000222027 0.000069126 0.000382190 14 6 -0.000445541 -0.001040662 0.002110007 15 1 0.000133457 -0.000252873 -0.000387146 16 1 0.001284099 -0.001158534 -0.001347100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139532 RMS 0.000876797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001510765 RMS 0.000442391 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 0.50571 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=-3.53977181D-04. Quartic linear search produced a step of 0.87968. Iteration 1 RMS(Cart)= 0.03360658 RMS(Int)= 0.00544601 Iteration 2 RMS(Cart)= 0.00460754 RMS(Int)= 0.00072750 Iteration 3 RMS(Cart)= 0.00002113 RMS(Int)= 0.00072728 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04958 0.00041 0.00026 0.00072 0.00098 2.05056 R2 2.05222 0.00021 0.00002 0.00046 0.00048 2.05270 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 2.05222 0.00021 0.00002 0.00046 0.00048 2.05270 R6 2.04958 0.00041 0.00026 0.00072 0.00098 2.05056 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 2.02822 -0.00052 0.00120 -0.00179 -0.00035 2.02787 R11 2.02850 -0.00001 0.00001 -0.00019 -0.00018 2.02832 R12 5.39861 -0.00088 0.17721 0.00467 0.18131 5.57992 R13 5.39861 -0.00088 0.17721 0.00467 0.18131 5.57992 R14 4.47849 0.00151 0.22994 0.03839 0.26872 4.74721 R15 2.03563 -0.00022 -0.00108 -0.00017 -0.00125 2.03439 R16 2.48699 0.00032 0.00057 -0.00015 0.00124 2.48824 R17 2.02850 -0.00001 0.00001 -0.00019 -0.00018 2.02832 R18 2.02822 -0.00052 0.00120 -0.00179 -0.00035 2.02787 A1 1.85667 -0.00011 -0.00116 -0.00201 -0.00330 1.85337 A2 1.88194 0.00021 -0.00227 0.00023 -0.00121 1.88073 A3 1.87417 -0.00014 0.00116 -0.00534 -0.00383 1.87034 A4 1.90333 0.00012 -0.00017 0.00348 0.00305 1.90639 A5 1.90484 0.00022 -0.00223 0.00154 -0.00042 1.90442 A6 2.03470 -0.00029 0.00425 0.00156 0.00480 2.03949 A7 1.90333 0.00012 -0.00017 0.00348 0.00305 1.90639 A8 1.88194 0.00021 -0.00227 0.00023 -0.00121 1.88073 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 1.90484 0.00022 -0.00223 0.00154 -0.00042 1.90442 A12 1.87417 -0.00014 0.00116 -0.00534 -0.00383 1.87034 A13 1.99248 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 2.13373 0.00037 -0.00539 -0.00192 -0.00750 2.12623 A17 2.11797 -0.00034 0.00790 -0.00191 0.00540 2.12337 A18 1.47102 -0.00049 -0.03606 -0.01475 -0.05157 1.41945 A19 2.03117 -0.00003 -0.00268 0.00383 0.00185 2.03302 A20 2.34528 0.00014 0.00091 0.00161 0.00209 2.34737 A21 2.10307 -0.00094 -0.02139 -0.00972 -0.03178 2.07129 A22 1.99248 0.00005 0.00135 -0.00019 0.00115 1.99363 A23 2.22162 -0.00026 -0.00654 -0.00031 -0.00687 2.21475 A24 2.06893 0.00021 0.00514 0.00063 0.00579 2.07472 A25 1.47102 -0.00049 -0.03606 -0.01475 -0.05157 1.41945 A26 2.34528 0.00014 0.00091 0.00161 0.00209 2.34737 A27 2.11797 -0.00034 0.00790 -0.00191 0.00540 2.12337 A28 2.13373 0.00037 -0.00539 -0.00192 -0.00750 2.12623 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 -0.45196 -0.00019 0.04188 -0.02913 0.01288 -0.43909 D3 -2.56003 0.00002 0.03927 -0.02339 0.01560 -2.54443 D4 -2.71684 -0.00011 0.03654 -0.03001 0.00697 -2.70987 D5 1.55719 -0.00015 0.03921 -0.02957 0.00992 1.56711 D6 -0.55087 0.00006 0.03660 -0.02383 0.01264 -0.53823 D7 -0.55087 0.00006 0.03660 -0.02383 0.01264 -0.53823 D8 -2.56003 0.00002 0.03927 -0.02339 0.01560 -2.54443 D9 1.61510 0.00024 0.03666 -0.01765 0.01832 1.63341 D10 0.57114 0.00002 0.01806 0.02177 0.04048 0.61162 D11 -2.58957 0.00034 0.01504 0.03022 0.04544 -2.54413 D12 -1.43466 0.00011 0.01995 0.02617 0.04657 -1.38809 D13 1.68781 0.00044 0.01693 0.03461 0.05153 1.73934 D14 2.68333 -0.00001 0.01882 0.01899 0.03913 2.72245 D15 -0.47739 0.00031 0.01580 0.02743 0.04409 -0.43330 D16 2.68333 -0.00001 0.01882 0.01899 0.03913 2.72245 D17 -0.47739 0.00031 0.01580 0.02743 0.04409 -0.43330 D18 -1.43466 0.00011 0.01995 0.02617 0.04657 -1.38809 D19 1.68781 0.00044 0.01693 0.03461 0.05153 1.73934 D20 0.57114 0.00002 0.01806 0.02177 0.04048 0.61162 D21 -2.58957 0.00034 0.01504 0.03022 0.04544 -2.54413 D22 -0.00908 -0.00014 -0.00057 -0.01448 -0.01415 -0.02323 D23 -3.12310 -0.00051 0.00891 -0.01450 -0.00455 -3.12765 D24 -0.68588 -0.00093 -0.01579 -0.02562 -0.03961 -0.72549 D25 3.11265 0.00020 -0.00374 -0.00572 -0.00903 3.10362 D26 -0.00137 -0.00018 0.00574 -0.00574 0.00057 -0.00080 D27 2.43585 -0.00059 -0.01896 -0.01687 -0.03449 2.40136 D28 -0.60368 -0.00039 -0.00767 -0.00813 -0.01405 -0.61773 D29 2.51164 -0.00004 -0.01660 -0.00819 -0.02312 2.48852 D30 1.53983 0.00109 0.04385 0.03138 0.07555 1.61539 D31 -2.48639 0.00008 0.01316 0.01205 0.02602 -2.46037 D32 1.53983 0.00109 0.04385 0.03138 0.07555 1.61539 D33 -2.48639 0.00008 0.01316 0.01205 0.02602 -2.46037 D34 -0.68588 -0.00093 -0.01579 -0.02562 -0.03961 -0.72549 D35 -3.12310 -0.00051 0.00891 -0.01450 -0.00455 -3.12765 D36 -0.00908 -0.00014 -0.00057 -0.01448 -0.01415 -0.02323 D37 2.43585 -0.00059 -0.01896 -0.01686 -0.03449 2.40136 D38 -0.00137 -0.00018 0.00574 -0.00574 0.00057 -0.00080 D39 3.11265 0.00020 -0.00374 -0.00572 -0.00903 3.10362 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 0.161673 0.001800 NO RMS Displacement 0.036498 0.001200 NO Predicted change in Energy=-2.590107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298686 0.036489 -1.137904 2 1 0 -0.700136 -0.120469 -2.133726 3 1 0 -1.081417 0.531624 -0.570368 4 6 0 -0.019108 -1.358888 -0.514302 5 1 0 0.994134 -1.663888 -0.759735 6 1 0 -0.675992 -2.074884 -0.997328 7 6 0 -0.230797 -1.495920 0.983669 8 1 0 -0.428614 -2.502030 1.311653 9 6 0 -0.180206 -0.533185 1.880513 10 1 0 0.047383 0.480186 1.610635 11 1 0 -0.331630 -0.727836 2.925139 12 6 0 0.886576 0.976562 -1.275463 13 1 0 0.770931 1.724116 -2.041460 14 6 0 1.990919 0.966460 -0.558476 15 1 0 2.774187 1.682279 -0.720203 16 1 0 2.141179 0.264753 0.239385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085109 0.000000 3 H 1.086242 1.736286 0.000000 4 C 1.553743 2.149423 2.169257 0.000000 5 H 2.169257 2.672181 3.027217 1.086242 0.000000 6 H 2.149423 2.260912 2.672181 1.085109 1.736285 7 C 2.618006 3.439520 2.692493 1.519048 2.137317 8 H 3.530055 4.197166 3.629217 2.192848 2.649026 9 C 3.073988 4.068757 2.820074 2.538282 3.102978 10 H 2.805547 3.865206 2.456341 2.811045 3.333473 11 H 4.134440 5.108504 3.790381 3.510790 4.026429 12 C 1.519048 2.111338 2.137317 2.618006 2.692493 13 H 2.192848 2.361153 2.649026 3.530055 3.629217 14 C 2.538282 3.302213 3.102978 3.073988 2.820074 15 H 3.510790 4.161595 4.026429 4.134440 3.790381 16 H 2.811045 3.721979 3.333473 2.805547 2.456341 6 7 8 9 10 6 H 0.000000 7 C 2.111338 0.000000 8 H 2.361153 1.076552 0.000000 9 C 3.302213 1.316718 2.064378 0.000000 10 H 3.721979 2.091761 3.034728 1.073104 0.000000 11 H 4.161595 2.090317 2.400105 1.073341 1.825072 12 C 3.439520 3.530632 4.530286 3.657532 3.046341 13 H 4.197166 4.530286 5.526535 4.624061 3.925390 14 C 4.068756 3.657532 4.624061 3.593241 2.952768 15 H 5.108503 4.694044 5.647550 4.516685 3.783291 16 H 3.865205 3.046341 3.925390 2.952768 2.512115 11 12 13 14 15 11 H 0.000000 12 C 4.694044 0.000000 13 H 5.647550 1.076552 0.000000 14 C 4.516685 1.316718 2.064378 0.000000 15 H 5.361275 2.090317 2.400105 1.073341 0.000000 16 H 3.783291 2.091761 3.034728 1.073104 1.825072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.574728 -0.982490 -0.522702 2 1 0 0.970994 -1.991092 -0.578880 3 1 0 0.165303 -0.762810 -1.504555 4 6 0 -0.574728 -0.982490 0.522702 5 1 0 -0.165303 -0.762810 1.504555 6 1 0 -0.970994 -1.991092 0.578880 7 6 0 -1.747004 -0.054665 0.253606 8 1 0 -2.665174 -0.353398 0.729722 9 6 0 -1.734332 1.045998 -0.468978 10 1 0 -0.837736 1.406092 -0.935884 11 1 0 -2.614044 1.648151 -0.593794 12 6 0 1.747004 -0.054665 -0.253606 13 1 0 2.665174 -0.353397 -0.729722 14 6 0 1.734331 1.045998 0.468978 15 1 0 2.614044 1.648151 0.593794 16 1 0 0.837736 1.406092 0.935884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5820789 2.4415169 1.9959351 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 221.7372102306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.684740668 A.U. after 10 cycles Convg = 0.9574D-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 0.000668938 -0.000593146 0.000101164 2 1 0.000104797 -0.000152200 -0.000306886 3 1 -0.000234665 -0.000096814 -0.000191366 4 6 -0.000492194 0.000738932 0.000145807 5 1 -0.000085697 -0.000167433 -0.000256288 6 1 -0.000352295 -0.000051945 -0.000038951 7 6 0.001228116 0.001257456 -0.000203294 8 1 0.000141712 -0.000151489 0.000054488 9 6 0.002379702 0.000779937 -0.001917357 10 1 -0.002126350 0.000972719 0.000413350 11 1 -0.000475882 -0.000243870 -0.000203294 12 6 -0.000137396 -0.000357790 0.001727399 13 1 -0.000090570 0.000193672 0.000016973 14 6 -0.002190423 -0.000623806 0.002181858 15 1 -0.000053226 -0.000192562 -0.000536054 16 1 0.001715433 -0.001311660 -0.000987551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379702 RMS 0.000915809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001777211 RMS 0.000555863 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 0.38330 0.50544 Eigenvalues --- 0.50845 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=-4.53039280D-04. Quartic linear search produced a step of 1.20513. Iteration 1 RMS(Cart)= 0.04538095 RMS(Int)= 0.01419703 Iteration 2 RMS(Cart)= 0.01063657 RMS(Int)= 0.00165527 Iteration 3 RMS(Cart)= 0.00010112 RMS(Int)= 0.00165304 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00165304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05056 0.00026 0.00118 0.00095 0.00213 2.05269 R2 2.05270 0.00002 0.00058 -0.00011 0.00046 2.05316 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 2.05270 0.00002 0.00058 -0.00011 0.00046 2.05316 R6 2.05056 0.00026 0.00118 0.00095 0.00213 2.05269 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 2.02787 -0.00047 -0.00042 -0.00179 -0.00170 2.02617 R11 2.02832 -0.00009 -0.00021 -0.00021 -0.00042 2.02790 R12 5.57992 -0.00152 0.21850 -0.00397 0.21372 5.79365 R13 5.57992 -0.00152 0.21850 -0.00397 0.21372 5.79365 R14 4.74721 0.00178 0.32384 0.04474 0.36878 5.11599 R15 2.03439 0.00013 -0.00150 0.00062 -0.00088 2.03351 R16 2.48824 -0.00064 0.00150 -0.00116 0.00206 2.49030 R17 2.02832 -0.00009 -0.00021 -0.00021 -0.00042 2.02790 R18 2.02787 -0.00047 -0.00042 -0.00179 -0.00170 2.02617 A1 1.85337 -0.00011 -0.00398 0.00002 -0.00431 1.84906 A2 1.88073 0.00018 -0.00146 -0.00152 -0.00114 1.87959 A3 1.87034 0.00031 -0.00462 -0.00043 -0.00376 1.86657 A4 1.90639 0.00019 0.00368 -0.00153 0.00193 1.90832 A5 1.90442 0.00029 -0.00051 0.00169 0.00165 1.90607 A6 2.03949 -0.00082 0.00578 0.00161 0.00455 2.04404 A7 1.90639 0.00019 0.00368 -0.00153 0.00193 1.90832 A8 1.88073 0.00018 -0.00146 -0.00152 -0.00114 1.87959 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 1.90442 0.00029 -0.00051 0.00169 0.00165 1.90607 A12 1.87034 0.00031 -0.00462 -0.00043 -0.00376 1.86657 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 2.12623 0.00049 -0.00904 -0.00072 -0.01044 2.11579 A17 2.12337 -0.00031 0.00651 -0.00242 0.00310 2.12647 A18 1.41945 -0.00063 -0.06215 -0.01493 -0.07930 1.34015 A19 2.03302 -0.00016 0.00223 0.00331 0.00715 2.04017 A20 2.34737 0.00009 0.00252 -0.00201 -0.00089 2.34649 A21 2.07129 -0.00149 -0.03829 -0.01611 -0.05622 2.01507 A22 1.99363 -0.00024 0.00138 -0.00258 -0.00083 1.99280 A23 2.21475 0.00048 -0.00828 0.00487 -0.00425 2.21049 A24 2.07472 -0.00024 0.00698 -0.00218 0.00517 2.07989 A25 1.41945 -0.00063 -0.06215 -0.01493 -0.07930 1.34015 A26 2.34737 0.00009 0.00252 -0.00201 -0.00089 2.34649 A27 2.12337 -0.00031 0.00651 -0.00242 0.00310 2.12647 A28 2.12623 0.00049 -0.00904 -0.00072 -0.01044 2.11579 A29 2.03302 -0.00016 0.00223 0.00331 0.00715 2.04017 A30 2.07129 -0.00149 -0.03829 -0.01611 -0.05622 2.01507 D1 1.56711 -0.00013 0.01196 -0.03785 -0.02534 1.54177 D2 -0.43909 -0.00020 0.01552 -0.03628 -0.02065 -0.45974 D3 -2.54443 -0.00020 0.01880 -0.03562 -0.01790 -2.56233 D4 -2.70987 -0.00006 0.00840 -0.03943 -0.03004 -2.73991 D5 1.56711 -0.00013 0.01196 -0.03785 -0.02534 1.54177 D6 -0.53823 -0.00012 0.01524 -0.03720 -0.02259 -0.56082 D7 -0.53823 -0.00012 0.01524 -0.03720 -0.02259 -0.56082 D8 -2.54443 -0.00020 0.01880 -0.03562 -0.01790 -2.56233 D9 1.63341 -0.00019 0.02207 -0.03496 -0.01514 1.61827 D10 0.61162 0.00004 0.04878 0.02526 0.07539 0.68701 D11 -2.54413 0.00031 0.05477 0.03513 0.09002 -2.45411 D12 -1.38809 -0.00014 0.05612 0.02462 0.08157 -1.30652 D13 1.73934 0.00013 0.06210 0.03449 0.09620 1.83554 D14 2.72245 -0.00003 0.04716 0.02402 0.07399 2.79645 D15 -0.43330 0.00025 0.05314 0.03389 0.08862 -0.34467 D16 2.72245 -0.00003 0.04716 0.02402 0.07399 2.79645 D17 -0.43330 0.00025 0.05314 0.03389 0.08862 -0.34467 D18 -1.38809 -0.00014 0.05612 0.02462 0.08157 -1.30652 D19 1.73934 0.00013 0.06210 0.03449 0.09620 1.83554 D20 0.61162 0.00004 0.04878 0.02526 0.07539 0.68701 D21 -2.54413 0.00031 0.05477 0.03513 0.09002 -2.45411 D22 -0.02323 0.00021 -0.01705 -0.00889 -0.02389 -0.04712 D23 -3.12765 -0.00050 -0.00548 -0.01490 -0.01832 3.13722 D24 -0.72549 -0.00099 -0.04773 -0.02969 -0.07313 -0.79862 D25 3.10362 0.00050 -0.01089 0.00139 -0.00865 3.09497 D26 -0.00080 -0.00022 0.00068 -0.00462 -0.00308 -0.00388 D27 2.40136 -0.00071 -0.04157 -0.01941 -0.05790 2.34346 D28 -0.61773 -0.00051 -0.01694 -0.01776 -0.03088 -0.64860 D29 2.48852 0.00017 -0.02786 -0.01215 -0.03624 2.45228 D30 1.61539 0.00071 0.09105 0.03337 0.12461 1.73999 D31 -2.46037 -0.00039 0.03136 0.01210 0.04501 -2.41536 D32 1.61539 0.00071 0.09105 0.03337 0.12461 1.73999 D33 -2.46037 -0.00039 0.03136 0.01210 0.04501 -2.41536 D34 -0.72549 -0.00099 -0.04773 -0.02969 -0.07313 -0.79862 D35 -3.12765 -0.00050 -0.00548 -0.01490 -0.01832 3.13722 D36 -0.02323 0.00021 -0.01705 -0.00889 -0.02389 -0.04712 D37 2.40136 -0.00071 -0.04157 -0.01941 -0.05790 2.34346 D38 -0.00080 -0.00022 0.00068 -0.00462 -0.00308 -0.00388 D39 3.10362 0.00050 -0.01089 0.00139 -0.00865 3.09497 D40 -0.61773 -0.00051 -0.01694 -0.01776 -0.03087 -0.64860 D41 2.48852 0.00017 -0.02786 -0.01215 -0.03624 2.45228 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.237034 0.001800 NO RMS Displacement 0.053018 0.001200 NO Predicted change in Energy=-3.349562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292684 0.041663 -1.124056 2 1 0 -0.685782 -0.115547 -2.124388 3 1 0 -1.086470 0.528897 -0.564626 4 6 0 -0.008804 -1.350612 -0.505364 5 1 0 0.999584 -1.660834 -0.764922 6 1 0 -0.673025 -2.065519 -0.982464 7 6 0 -0.206134 -1.495403 0.995512 8 1 0 -0.328508 -2.511500 1.327973 9 6 0 -0.238510 -0.521149 1.882303 10 1 0 -0.078050 0.498892 1.593528 11 1 0 -0.387154 -0.712014 2.927799 12 6 0 0.884836 0.994952 -1.255276 13 1 0 0.734189 1.785852 -1.969238 14 6 0 2.023968 0.933592 -0.595556 15 1 0 2.808375 1.648859 -0.752677 16 1 0 2.192893 0.185241 0.153481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086235 0.000000 3 H 1.086487 1.734565 0.000000 4 C 1.549773 2.145908 2.167356 0.000000 5 H 2.167356 2.660173 3.030952 1.086487 0.000000 6 H 2.145908 2.259766 2.660173 1.086235 1.734565 7 C 2.619662 3.444973 2.703112 1.520701 2.140152 8 H 3.540109 4.217467 3.660664 2.193399 2.620624 9 C 3.059066 4.051930 2.794476 2.538056 3.136807 10 H 2.764125 3.817038 2.382319 2.798358 3.374611 11 H 4.122436 5.096033 3.771729 3.512488 4.057031 12 C 1.520701 2.110783 2.140152 2.619662 2.703112 13 H 2.193399 2.378173 2.620624 3.540109 3.660664 14 C 2.538056 3.283408 3.136807 3.059066 2.794476 15 H 3.512488 4.147753 4.057031 4.122436 3.771729 16 H 2.798358 3.683196 3.374611 2.764125 2.382319 6 7 8 9 10 6 H 0.000000 7 C 2.110783 0.000000 8 H 2.378173 1.076085 0.000000 9 C 3.283408 1.317808 2.068061 0.000000 10 H 3.683196 2.085963 3.032443 1.072204 0.000000 11 H 4.147753 2.092893 2.408534 1.073121 1.828146 12 C 3.444973 3.529608 4.521127 3.661266 3.047771 13 H 4.217467 4.521127 5.519797 4.593775 3.874184 14 C 4.051930 3.661266 4.593775 3.657166 3.065866 15 H 5.096033 4.693593 5.610501 4.575539 3.893398 16 H 3.817037 3.047771 3.874184 3.065866 2.707267 11 12 13 14 15 11 H 0.000000 12 C 4.693593 0.000000 13 H 5.610501 1.076085 0.000000 14 C 4.575539 1.317808 2.068061 0.000000 15 H 5.415813 2.092893 2.408534 1.073121 0.000000 16 H 3.893399 2.085963 3.032443 1.072204 1.828146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.967268 1.977480 -0.583976 3 1 0 -0.140346 0.765327 -1.508963 4 6 0 0.565179 0.969845 0.530115 5 1 0 0.140346 0.765327 1.508963 6 1 0 0.967268 1.977480 0.583976 7 6 0 1.740844 0.035715 0.289815 8 1 0 2.629680 0.295906 0.837749 9 6 0 1.758898 -1.019034 -0.499992 10 1 0 0.880284 -1.332942 -1.028311 11 1 0 2.637071 -1.624923 -0.615317 12 6 0 -1.740844 0.035715 -0.289816 13 1 0 -2.629680 0.295905 -0.837749 14 6 0 -1.758898 -1.019034 0.499992 15 1 0 -2.637071 -1.624923 0.615317 16 1 0 -0.880284 -1.332942 1.028311 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6146441 2.4015562 2.0073337 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 221.6275321931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.685312500 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 0.000019530 0.001197672 -0.000802672 2 1 0.000380289 -0.000078319 -0.000003948 3 1 -0.000011805 -0.000033697 -0.000176835 4 6 -0.000082394 -0.001249524 0.000714831 5 1 -0.000146029 -0.000096490 -0.000043711 6 1 -0.000209533 0.000219165 0.000242552 7 6 0.000679052 0.003350356 -0.000423705 8 1 -0.000111933 -0.000371370 0.000174174 9 6 0.003303751 -0.001148719 -0.003932271 10 1 -0.002254421 0.001857633 0.001209413 11 1 -0.000064843 -0.000125603 -0.000175893 12 6 0.000890210 -0.002055968 0.002616492 13 1 0.000015662 0.000291961 -0.000308698 14 6 -0.005031555 -0.000276433 0.001517969 15 1 -0.000163196 -0.000062498 -0.000142762 16 1 0.002787214 -0.001418167 -0.000464934 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031555 RMS 0.001472705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002113544 RMS 0.000765558 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 0.50273 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=-6.20651931D-04. Quartic linear search produced a step of 1.11013. Iteration 1 RMS(Cart)= 0.06284975 RMS(Int)= 0.02180273 Iteration 2 RMS(Cart)= 0.01675129 RMS(Int)= 0.00320074 Iteration 3 RMS(Cart)= 0.00020984 RMS(Int)= 0.00319556 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00319556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05269 -0.00012 0.00236 -0.00005 0.00231 2.05500 R2 2.05316 -0.00010 0.00051 0.00006 0.00057 2.05374 R3 2.92865 -0.00019 -0.00833 0.00038 -0.01108 2.91756 R4 2.87371 -0.00150 0.00347 -0.00437 -0.00043 2.87328 R5 2.05316 -0.00010 0.00051 0.00006 0.00057 2.05374 R6 2.05269 -0.00012 0.00236 -0.00005 0.00231 2.05500 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 2.02617 -0.00013 -0.00189 -0.00083 -0.00179 2.02439 R11 2.02790 -0.00014 -0.00046 -0.00028 -0.00074 2.02716 R12 5.79365 -0.00205 0.23726 -0.01399 0.22292 6.01657 R13 5.79365 -0.00205 0.23726 -0.01399 0.22292 6.01657 R14 5.11599 0.00211 0.40940 0.04907 0.45713 5.57313 R15 2.03351 0.00042 -0.00098 0.00096 -0.00002 2.03349 R16 2.49030 -0.00198 0.00229 -0.00281 0.00235 2.49265 R17 2.02790 -0.00014 -0.00046 -0.00028 -0.00074 2.02716 R18 2.02617 -0.00013 -0.00189 -0.00083 -0.00179 2.02439 A1 1.84906 -0.00007 -0.00479 0.00080 -0.00478 1.84428 A2 1.87959 0.00026 -0.00126 -0.00101 0.00098 1.88057 A3 1.86657 0.00045 -0.00418 -0.00474 -0.00570 1.86087 A4 1.90832 0.00037 0.00214 0.00265 0.00518 1.91349 A5 1.90607 0.00017 0.00183 0.00062 0.00326 1.90933 A6 2.04404 -0.00109 0.00505 0.00143 0.00009 2.04413 A7 1.90832 0.00037 0.00214 0.00265 0.00518 1.91349 A8 1.87959 0.00026 -0.00126 -0.00101 0.00098 1.88057 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 1.90607 0.00017 0.00183 0.00062 0.00326 1.90933 A12 1.86657 0.00045 -0.00418 -0.00474 -0.00570 1.86087 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 2.11579 0.00098 -0.01159 0.00390 -0.00925 2.10654 A17 2.12647 -0.00019 0.00344 -0.00277 -0.00128 2.12519 A18 1.34015 -0.00047 -0.08803 -0.01332 -0.10514 1.23501 A19 2.04017 -0.00076 0.00794 -0.00086 0.01059 2.05076 A20 2.34649 -0.00027 -0.00099 -0.00953 -0.01412 2.33237 A21 2.01507 -0.00208 -0.06242 -0.02376 -0.09031 1.92475 A22 1.99280 -0.00042 -0.00092 -0.00297 -0.00295 1.98985 A23 2.21049 0.00094 -0.00472 0.00555 -0.00117 2.20932 A24 2.07989 -0.00053 0.00574 -0.00259 0.00391 2.08380 A25 1.34015 -0.00047 -0.08803 -0.01332 -0.10514 1.23501 A26 2.34649 -0.00027 -0.00099 -0.00953 -0.01412 2.33237 A27 2.12647 -0.00019 0.00344 -0.00277 -0.00128 2.12519 A28 2.11579 0.00098 -0.01159 0.00390 -0.00925 2.10654 A29 2.04017 -0.00076 0.00794 -0.00086 0.01059 2.05076 A30 2.01507 -0.00208 -0.06242 -0.02376 -0.09031 1.92475 D1 1.54177 -0.00012 -0.02814 -0.05571 -0.08299 1.45877 D2 -0.45974 -0.00037 -0.02293 -0.05746 -0.08055 -0.54029 D3 -2.56233 -0.00043 -0.01987 -0.05143 -0.07391 -2.63624 D4 -2.73991 0.00013 -0.03334 -0.05395 -0.08544 -2.82535 D5 1.54177 -0.00012 -0.02814 -0.05571 -0.08299 1.45877 D6 -0.56082 -0.00018 -0.02508 -0.04968 -0.07636 -0.63718 D7 -0.56082 -0.00018 -0.02508 -0.04968 -0.07636 -0.63718 D8 -2.56233 -0.00043 -0.01987 -0.05143 -0.07391 -2.63624 D9 1.61827 -0.00048 -0.01681 -0.04541 -0.06728 1.55099 D10 0.68701 0.00008 0.08369 0.03316 0.11911 0.80612 D11 -2.45411 0.00022 0.09993 0.04109 0.14080 -2.31331 D12 -1.30652 -0.00015 0.09055 0.03439 0.12605 -1.18047 D13 1.83554 -0.00001 0.10680 0.04231 0.14774 1.98328 D14 2.79645 0.00005 0.08214 0.02910 0.11602 2.91247 D15 -0.34467 0.00019 0.09838 0.03702 0.13771 -0.20697 D16 2.79645 0.00005 0.08214 0.02910 0.11602 2.91247 D17 -0.34467 0.00019 0.09838 0.03702 0.13771 -0.20697 D18 -1.30652 -0.00015 0.09055 0.03439 0.12605 -1.18047 D19 1.83554 -0.00001 0.10680 0.04231 0.14774 1.98328 D20 0.68701 0.00008 0.08369 0.03316 0.11911 0.80612 D21 -2.45411 0.00022 0.09993 0.04109 0.14080 -2.31331 D22 -0.04712 0.00070 -0.02652 -0.00269 -0.02533 -0.07245 D23 3.13722 -0.00019 -0.02034 -0.01040 -0.02722 3.11000 D24 -0.79862 -0.00087 -0.08119 -0.03123 -0.10464 -0.90327 D25 3.09497 0.00085 -0.00961 0.00559 -0.00260 3.09237 D26 -0.00388 -0.00004 -0.00342 -0.00212 -0.00448 -0.00836 D27 2.34346 -0.00073 -0.06427 -0.02295 -0.08191 2.26155 D28 -0.64860 -0.00049 -0.03428 -0.02328 -0.05016 -0.69877 D29 2.45228 0.00037 -0.04023 -0.01599 -0.04861 2.40366 D30 1.73999 0.00012 0.13833 0.03280 0.16979 1.90978 D31 -2.41536 -0.00071 0.04997 0.01218 0.06572 -2.34964 D32 1.73999 0.00012 0.13833 0.03280 0.16979 1.90978 D33 -2.41536 -0.00071 0.04997 0.01218 0.06572 -2.34964 D34 -0.79862 -0.00087 -0.08119 -0.03123 -0.10464 -0.90327 D35 3.13722 -0.00019 -0.02034 -0.01040 -0.02722 3.11000 D36 -0.04712 0.00070 -0.02652 -0.00269 -0.02533 -0.07245 D37 2.34346 -0.00073 -0.06427 -0.02295 -0.08191 2.26155 D38 -0.00388 -0.00004 -0.00342 -0.00212 -0.00448 -0.00836 D39 3.09497 0.00085 -0.00961 0.00559 -0.00260 3.09237 D40 -0.64860 -0.00049 -0.03428 -0.02328 -0.05016 -0.69877 D41 2.45228 0.00037 -0.04023 -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 0.310119 0.001800 NO RMS Displacement 0.074110 0.001200 NO Predicted change in Energy=-4.922797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288470 0.042434 -1.116909 2 1 0 -0.643288 -0.112298 -2.133143 3 1 0 -1.111254 0.515678 -0.587588 4 6 0 -0.004850 -1.344646 -0.501098 5 1 0 0.987057 -1.678390 -0.794095 6 1 0 -0.697385 -2.053810 -0.948369 7 6 0 -0.158058 -1.478497 1.005702 8 1 0 -0.169715 -2.495904 1.355966 9 6 0 -0.295576 -0.493787 1.872498 10 1 0 -0.242158 0.527356 1.553108 11 1 0 -0.426920 -0.678610 2.920989 12 6 0 0.878742 1.012675 -1.206802 13 1 0 0.691432 1.865966 -1.835091 14 6 0 2.054500 0.884344 -0.622827 15 1 0 2.836178 1.605587 -0.762582 16 1 0 2.248487 0.067270 0.042271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087460 0.000000 3 H 1.086791 1.732653 0.000000 4 C 1.543908 2.142394 2.166198 0.000000 5 H 2.166198 2.627493 3.042941 1.086791 0.000000 6 H 2.142394 2.275101 2.627493 1.087460 1.732653 7 C 2.614520 3.457498 2.724681 1.520472 2.142549 8 H 3.545754 4.252027 3.705877 2.191179 2.574727 9 C 3.037126 4.038762 2.781433 2.538196 3.187343 10 H 2.714090 3.762779 2.310421 2.789349 3.447557 11 H 4.104107 5.090361 3.768919 3.511755 4.098871 12 C 1.520472 2.107190 2.142549 2.614520 2.724681 13 H 2.191179 2.404962 2.574727 3.545754 3.705877 14 C 2.538196 3.248447 3.187343 3.037127 2.781433 15 H 3.511755 4.115368 4.098871 4.104107 3.768919 16 H 2.789349 3.623125 3.447557 2.714090 2.310421 6 7 8 9 10 6 H 0.000000 7 C 2.107190 0.000000 8 H 2.404962 1.076076 0.000000 9 C 3.248447 1.319053 2.071502 0.000000 10 H 3.623125 2.080907 3.030547 1.071259 0.000000 11 H 4.115368 2.092948 2.412054 1.072727 1.832918 12 C 3.457498 3.489422 4.469583 3.623608 3.018121 13 H 4.252027 4.469583 5.472690 4.504313 3.760766 14 C 4.038762 3.623608 4.504313 3.694422 3.183830 15 H 5.090361 4.647995 5.508709 4.599881 4.000144 16 H 3.762779 3.018121 3.760766 3.183830 2.949172 11 12 13 14 15 11 H 0.000000 12 C 4.647995 0.000000 13 H 5.508709 1.076076 0.000000 14 C 4.599881 1.319053 2.071502 0.000000 15 H 5.425317 2.092948 2.412054 1.072727 0.000000 16 H 4.000145 2.080907 3.030547 1.071259 1.832918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.966954 -0.535243 2 1 0 -0.986785 1.965091 -0.565929 3 1 0 -0.118548 0.805777 -1.516845 4 6 0 0.556262 0.966954 0.535243 5 1 0 0.118548 0.805777 1.516845 6 1 0 0.986786 1.965091 0.565929 7 6 0 1.712611 0.000597 0.333137 8 1 0 2.558284 0.190216 0.970961 9 6 0 1.767301 -0.988855 -0.537435 10 1 0 0.921527 -1.224634 -1.151170 11 1 0 2.637530 -1.608629 -0.633996 12 6 0 -1.712611 0.000597 -0.333137 13 1 0 -2.558284 0.190216 -0.970961 14 6 0 -1.767301 -0.988855 0.537435 15 1 0 -2.637530 -1.608629 0.633996 16 1 0 -0.921527 -1.224634 1.151170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5879218 2.3970646 2.0459554 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 221.9283676538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.686059877 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 -0.000101637 0.002454302 -0.001845086 2 1 0.000435957 -0.000299682 0.000209084 3 1 0.000381069 -0.000265456 0.000074066 4 6 -0.000259200 -0.002751934 0.001340875 5 1 -0.000234845 0.000386066 0.000130256 6 1 -0.000171195 0.000518068 0.000160878 7 6 -0.000301364 0.004372697 0.000255956 8 1 -0.000277649 -0.000377938 0.000389826 9 6 0.003990183 -0.003492923 -0.006257693 10 1 -0.002376877 0.002394490 0.002398070 11 1 0.000450242 0.000494338 0.000084765 12 6 0.002317967 -0.002709330 0.002561907 13 1 0.000253058 0.000357655 -0.000424187 14 6 -0.008193444 0.000025920 0.000384344 15 1 0.000087310 -0.000050947 0.000666368 16 1 0.004000427 -0.001055325 -0.000129429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008193444 RMS 0.002184231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003456826 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 0.08422 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 0.37473 0.38248 0.49729 Eigenvalues --- 0.51027 0.721191000.000001000.000001000.00000 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=-6.83948051D-04. Quartic linear search produced a step of 0.76565. Iteration 1 RMS(Cart)= 0.06573701 RMS(Int)= 0.01375142 Iteration 2 RMS(Cart)= 0.01266751 RMS(Int)= 0.00313182 Iteration 3 RMS(Cart)= 0.00009545 RMS(Int)= 0.00313058 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00313058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05500 -0.00029 0.00177 0.00027 0.00205 2.05705 R2 2.05374 -0.00037 0.00044 -0.00083 -0.00039 2.05335 R3 2.91756 0.00071 -0.00849 -0.00058 -0.01161 2.90595 R4 2.87328 -0.00143 -0.00033 -0.00283 -0.00324 2.87004 R5 2.05374 -0.00037 0.00044 -0.00083 -0.00039 2.05335 R6 2.05500 -0.00029 0.00177 0.00027 0.00205 2.05705 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 2.02439 0.00011 -0.00137 -0.00117 -0.00154 2.02284 R11 2.02716 -0.00006 -0.00057 0.00012 -0.00045 2.02671 R12 6.01657 -0.00209 0.17068 -0.03740 0.13433 6.15090 R13 6.01657 -0.00209 0.17068 -0.03740 0.13433 6.15090 R14 5.57313 0.00224 0.35000 0.02196 0.36863 5.94175 R15 2.03349 0.00049 -0.00001 0.00086 0.00085 2.03434 R16 2.49265 -0.00346 0.00180 -0.00478 -0.00085 2.49180 R17 2.02716 -0.00006 -0.00057 0.00012 -0.00045 2.02671 R18 2.02439 0.00011 -0.00137 -0.00117 -0.00154 2.02284 A1 1.84428 0.00013 -0.00366 0.00301 -0.00151 1.84277 A2 1.88057 0.00005 0.00075 -0.00163 0.00207 1.88265 A3 1.86087 0.00064 -0.00437 0.00118 0.00029 1.86116 A4 1.91349 0.00006 0.00396 -0.00383 0.00117 1.91466 A5 1.90933 0.00002 0.00249 -0.00037 0.00309 1.91242 A6 2.04413 -0.00080 0.00007 0.00198 -0.00492 2.03921 A7 1.91349 0.00006 0.00396 -0.00383 0.00117 1.91466 A8 1.88057 0.00005 0.00075 -0.00163 0.00207 1.88265 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 1.90933 0.00002 0.00249 -0.00037 0.00309 1.91242 A12 1.86087 0.00064 -0.00437 0.00118 0.00029 1.86116 A13 1.98985 -0.00018 -0.00226 -0.00082 -0.00198 1.98787 A14 2.20932 0.00093 -0.00090 0.00539 0.00228 2.21160 A15 2.08380 -0.00075 0.00299 -0.00471 -0.00090 2.08290 A16 2.10654 0.00174 -0.00708 0.00887 0.00032 2.10686 A17 2.12519 0.00002 -0.00098 -0.00147 -0.00489 2.12030 A18 1.23501 0.00015 -0.08050 -0.00456 -0.08757 1.14744 A19 2.05076 -0.00173 0.00811 -0.00716 0.00485 2.05561 A20 2.33237 -0.00076 -0.01081 -0.01682 -0.03156 2.30081 A21 1.92475 -0.00228 -0.06915 -0.02469 -0.09874 1.82601 A22 1.98985 -0.00018 -0.00226 -0.00082 -0.00198 1.98787 A23 2.20932 0.00093 -0.00090 0.00539 0.00228 2.21160 A24 2.08380 -0.00075 0.00299 -0.00471 -0.00090 2.08290 A25 1.23501 0.00015 -0.08050 -0.00456 -0.08757 1.14744 A26 2.33237 -0.00076 -0.01081 -0.01682 -0.03156 2.30081 A27 2.12519 0.00002 -0.00098 -0.00147 -0.00489 2.12030 A28 2.10654 0.00174 -0.00708 0.00887 0.00032 2.10686 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 1.34441 D2 -0.54029 -0.00022 -0.06167 -0.05216 -0.11430 -0.65459 D3 -2.63624 -0.00056 -0.05659 -0.05375 -0.11301 -2.74925 D4 -2.82535 0.00023 -0.06542 -0.05075 -0.11443 -2.93978 D5 1.45877 0.00001 -0.06354 -0.05145 -0.11436 1.34441 D6 -0.63718 -0.00034 -0.05847 -0.05305 -0.11308 -0.75026 D7 -0.63718 -0.00034 -0.05847 -0.05305 -0.11308 -0.75026 D8 -2.63624 -0.00056 -0.05659 -0.05375 -0.11301 -2.74925 D9 1.55099 -0.00090 -0.05151 -0.05535 -0.11172 1.43927 D10 0.80612 0.00022 0.09120 0.02648 0.11954 0.92567 D11 -2.31331 0.00020 0.10780 0.03392 0.14140 -2.17191 D12 -1.18047 -0.00028 0.09651 0.02255 0.11966 -1.06081 D13 1.98328 -0.00029 0.11311 0.02999 0.14152 2.12480 D14 2.91247 0.00026 0.08883 0.02657 0.11926 3.03173 D15 -0.20697 0.00024 0.10544 0.03401 0.14112 -0.06585 D16 2.91247 0.00026 0.08883 0.02657 0.11926 3.03173 D17 -0.20697 0.00024 0.10544 0.03401 0.14112 -0.06585 D18 -1.18047 -0.00028 0.09651 0.02255 0.11966 -1.06081 D19 1.98328 -0.00029 0.11311 0.02999 0.14152 2.12480 D20 0.80612 0.00022 0.09120 0.02648 0.11954 0.92567 D21 -2.31331 0.00020 0.10780 0.03392 0.14140 -2.17191 D22 -0.07245 0.00103 -0.01939 0.00117 -0.01467 -0.08712 D23 3.11000 0.00024 -0.02084 -0.00605 -0.02395 3.08605 D24 -0.90327 -0.00058 -0.08012 -0.02831 -0.10218 -1.00545 D25 3.09237 0.00100 -0.00199 0.00892 0.00826 3.10064 D26 -0.00836 0.00022 -0.00343 0.00170 -0.00102 -0.00938 D27 2.26155 -0.00061 -0.06271 -0.02056 -0.07925 2.18231 D28 -0.69877 -0.00037 -0.03841 -0.02347 -0.05468 -0.75345 D29 2.40366 0.00042 -0.03722 -0.01644 -0.04595 2.35771 D30 1.90978 -0.00071 0.13000 0.01889 0.14551 2.05529 D31 -2.34964 -0.00061 0.05032 0.01153 0.06668 -2.28295 D32 1.90978 -0.00071 0.13000 0.01889 0.14551 2.05529 D33 -2.34964 -0.00061 0.05032 0.01153 0.06668 -2.28295 D34 -0.90327 -0.00058 -0.08012 -0.02831 -0.10218 -1.00545 D35 3.11000 0.00024 -0.02084 -0.00605 -0.02395 3.08605 D36 -0.07245 0.00103 -0.01939 0.00117 -0.01467 -0.08712 D37 2.26155 -0.00061 -0.06271 -0.02056 -0.07925 2.18231 D38 -0.00836 0.00022 -0.00343 0.00170 -0.00102 -0.00938 D39 3.09237 0.00100 -0.00199 0.00892 0.00826 3.10064 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 0.300967 0.001800 NO RMS Displacement 0.073604 0.001200 NO Predicted change in Energy=-6.069332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287926 0.035010 -1.126119 2 1 0 -0.584451 -0.116894 -2.162422 3 1 0 -1.146227 0.491633 -0.640857 4 6 0 -0.015551 -1.345599 -0.506079 5 1 0 0.950881 -1.713033 -0.840248 6 1 0 -0.748441 -2.042795 -0.908217 7 6 0 -0.103156 -1.447198 1.006743 8 1 0 -0.010451 -2.451767 1.382445 9 6 0 -0.321173 -0.458818 1.851902 10 1 0 -0.379784 0.552767 1.506785 11 1 0 -0.416901 -0.633756 2.905691 12 6 0 0.869079 1.018690 -1.144630 13 1 0 0.660258 1.927483 -1.682585 14 6 0 2.066041 0.837781 -0.621873 15 1 0 2.840274 1.572376 -0.727560 16 1 0 2.286251 -0.040511 -0.050947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088543 0.000000 3 H 1.086584 1.732356 0.000000 4 C 1.537764 2.139353 2.161485 0.000000 5 H 2.161485 2.579349 3.049290 1.086584 0.000000 6 H 2.139353 2.304130 2.579349 1.088543 1.732356 7 C 2.603878 3.470584 2.749846 1.518759 2.143137 8 H 3.543155 4.283361 3.747979 2.188643 2.531847 9 C 3.018871 4.037452 2.792476 2.537689 3.230921 10 H 2.684901 3.735426 2.281126 2.790714 3.523220 11 H 4.088933 5.097154 3.791625 3.508273 4.131310 12 C 1.518759 2.106704 2.143137 2.603878 2.749846 13 H 2.188643 2.441110 2.531847 3.543155 3.747979 14 C 2.537689 3.210888 3.230921 3.018871 2.792476 15 H 3.508273 4.079363 4.131310 4.088933 3.791625 16 H 2.790714 3.564419 3.523220 2.684901 2.281127 6 7 8 9 10 6 H 0.000000 7 C 2.106704 0.000000 8 H 2.441110 1.076525 0.000000 9 C 3.210888 1.318606 2.070939 0.000000 10 H 3.564419 2.080006 3.029702 1.070441 0.000000 11 H 4.079363 2.089528 2.406376 1.072491 1.834708 12 C 3.470584 3.413832 4.382209 3.546679 2.967616 13 H 4.283361 4.382209 5.387215 4.376098 3.625411 14 C 4.037453 3.546679 4.376098 3.674170 3.254916 15 H 5.097154 4.559541 5.363999 4.557864 4.049775 16 H 3.735427 2.967616 3.625411 3.254916 3.144241 11 12 13 14 15 11 H 0.000000 12 C 4.559541 0.000000 13 H 5.363999 1.076525 0.000000 14 C 4.557864 1.318606 2.070939 0.000000 15 H 5.355065 2.089528 2.406376 1.072491 0.000000 16 H 4.049775 2.080006 3.029702 1.070441 1.834708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.980989 0.532668 2 1 0 1.026074 1.962031 0.523858 3 1 0 0.113557 0.877940 1.520410 4 6 0 -0.554477 0.980989 -0.532668 5 1 0 -0.113557 0.877940 -1.520410 6 1 0 -1.026074 1.962031 -0.523858 7 6 0 -1.667748 -0.038159 -0.363566 8 1 0 -2.471459 0.072501 -1.071174 9 6 0 -1.748105 -0.971103 0.564809 10 1 0 -0.945434 -1.125108 1.256073 11 1 0 -2.600712 -1.617725 0.636771 12 6 0 1.667748 -0.038159 0.363566 13 1 0 2.471459 0.072501 1.071174 14 6 0 1.748105 -0.971103 -0.564809 15 1 0 2.600712 -1.617725 -0.636771 16 1 0 0.945434 -1.125108 -1.256073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4892612 2.4470163 2.1032262 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 222.6535509125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.686826138 A.U. after 13 cycles Convg = 0.1945D-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 -0.000297934 0.002858383 -0.002003734 2 1 0.000462488 -0.000251649 0.000433283 3 1 0.000488371 -0.000088518 0.000319373 4 6 -0.000109521 -0.003194468 0.001434382 5 1 -0.000014023 0.000479778 0.000343450 6 1 0.000011161 0.000642332 0.000228564 7 6 -0.001467348 0.002440589 0.000373741 8 1 -0.000197480 -0.000201291 0.000413707 9 6 0.003691222 -0.004042350 -0.006298102 10 1 -0.002101367 0.002526141 0.002869397 11 1 0.000732440 0.001155030 0.000359437 12 6 0.002055302 -0.001955625 0.000447817 13 1 0.000315608 0.000298728 -0.000248639 14 6 -0.008339633 0.000208159 -0.000197291 15 1 0.000471775 -0.000161742 0.001323257 16 1 0.004298941 -0.000713496 0.000201361 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339633 RMS 0.002162650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002847259 RMS 0.000903121 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 --- 0.21566 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=-5.81111484D-04. Quartic linear search produced a step of 0.54704. Iteration 1 RMS(Cart)= 0.04765083 RMS(Int)= 0.00175428 Iteration 2 RMS(Cart)= 0.00136835 RMS(Int)= 0.00133633 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00133633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 -0.00050 0.00112 -0.00099 0.00013 2.05717 R2 2.05335 -0.00028 -0.00021 -0.00053 -0.00074 2.05261 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 2.05335 -0.00028 -0.00021 -0.00053 -0.00074 2.05261 R6 2.05705 -0.00050 0.00112 -0.00099 0.00013 2.05717 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 2.02284 0.00056 -0.00085 0.00069 0.00020 2.02304 R11 2.02671 0.00010 -0.00024 0.00058 0.00033 2.02705 R12 6.15090 -0.00155 0.07349 -0.08044 -0.00611 6.14479 R13 6.15090 -0.00155 0.07349 -0.08044 -0.00611 6.14479 R14 5.94175 0.00187 0.20165 -0.05222 0.14743 6.08919 R15 2.03434 0.00032 0.00046 0.00072 0.00119 2.03552 R16 2.49180 -0.00285 -0.00046 -0.00426 -0.00418 2.48763 R17 2.02671 0.00010 -0.00024 0.00058 0.00033 2.02705 R18 2.02284 0.00056 -0.00085 0.00069 0.00020 2.02304 A1 1.84277 0.00026 -0.00083 0.00455 0.00335 1.84611 A2 1.88265 -0.00010 0.00113 -0.00030 0.00202 1.88466 A3 1.86116 0.00042 0.00016 0.00222 0.00373 1.86489 A4 1.91466 -0.00004 0.00064 -0.00180 -0.00065 1.91401 A5 1.91242 -0.00025 0.00169 -0.00214 0.00007 1.91250 A6 2.03921 -0.00022 -0.00269 -0.00165 -0.00730 2.03191 A7 1.91466 -0.00004 0.00064 -0.00180 -0.00065 1.91401 A8 1.88265 -0.00010 0.00113 -0.00030 0.00202 1.88466 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 1.91242 -0.00025 0.00169 -0.00214 0.00007 1.91250 A12 1.86116 0.00042 0.00016 0.00222 0.00373 1.86489 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 2.10686 0.00215 0.00017 0.01402 0.01345 2.12031 A17 2.12030 0.00019 -0.00268 -0.00063 -0.00465 2.11566 A18 1.14744 0.00076 -0.04791 0.01569 -0.03282 1.11462 A19 2.05561 -0.00233 0.00265 -0.01327 -0.00859 2.04702 A20 2.30081 -0.00091 -0.01727 -0.02005 -0.03883 2.26197 A21 1.82601 -0.00184 -0.05401 -0.01264 -0.06913 1.75688 A22 1.98787 0.00021 -0.00108 0.00202 0.00165 1.98952 A23 2.21160 0.00032 0.00124 0.00238 0.00221 2.21380 A24 2.08290 -0.00051 -0.00049 -0.00412 -0.00400 2.07890 A25 1.14744 0.00076 -0.04791 0.01569 -0.03282 1.11462 A26 2.30081 -0.00091 -0.01727 -0.02005 -0.03883 2.26197 A27 2.12030 0.00019 -0.00268 -0.00063 -0.00465 2.11566 A28 2.10686 0.00215 0.00017 0.01402 0.01345 2.12031 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 1.34441 0.00009 -0.06256 -0.01801 -0.08035 1.26406 D2 -0.65459 -0.00015 -0.06253 -0.02229 -0.08506 -0.73965 D3 -2.74925 -0.00047 -0.06182 -0.02386 -0.08661 -2.83586 D4 -2.93978 0.00032 -0.06260 -0.01373 -0.07564 -3.01542 D5 1.34441 0.00009 -0.06256 -0.01801 -0.08035 1.26406 D6 -0.75026 -0.00024 -0.06186 -0.01958 -0.08190 -0.83215 D7 -0.75026 -0.00024 -0.06186 -0.01958 -0.08190 -0.83215 D8 -2.74925 -0.00047 -0.06182 -0.02386 -0.08661 -2.83586 D9 1.43927 -0.00080 -0.06112 -0.02542 -0.08815 1.35112 D10 0.92567 0.00025 0.06539 0.00273 0.06878 0.99444 D11 -2.17191 0.00003 0.07735 -0.00464 0.07272 -2.09920 D12 -1.06081 -0.00016 0.06546 -0.00269 0.06289 -0.99792 D13 2.12480 -0.00038 0.07742 -0.01006 0.06682 2.19162 D14 3.03173 0.00030 0.06524 0.00297 0.06950 3.10123 D15 -0.06585 0.00008 0.07720 -0.00440 0.07343 0.00758 D16 3.03173 0.00030 0.06524 0.00297 0.06950 3.10123 D17 -0.06585 0.00008 0.07720 -0.00440 0.07343 0.00758 D18 -1.06081 -0.00016 0.06546 -0.00270 0.06289 -0.99792 D19 2.12480 -0.00038 0.07742 -0.01006 0.06682 2.19162 D20 0.92567 0.00025 0.06539 0.00273 0.06878 0.99444 D21 -2.17191 0.00003 0.07735 -0.00464 0.07272 -2.09920 D22 -0.08712 0.00100 -0.00803 0.01568 0.00903 -0.07809 D23 3.08605 0.00060 -0.01310 0.01146 -0.00065 3.08539 D24 -1.00545 -0.00016 -0.05590 -0.00533 -0.05954 -1.06498 D25 3.10064 0.00076 0.00452 0.00780 0.01301 3.11365 D26 -0.00938 0.00036 -0.00056 0.00358 0.00333 -0.00606 D27 2.18231 -0.00041 -0.04335 -0.01321 -0.05556 2.12675 D28 -0.75345 -0.00021 -0.02991 -0.01915 -0.04621 -0.79966 D29 2.35771 0.00022 -0.02514 -0.01489 -0.03685 2.32087 D30 2.05529 -0.00115 0.07960 -0.01144 0.06559 2.12088 D31 -2.28295 -0.00018 0.03648 0.00268 0.04192 -2.24103 D32 2.05529 -0.00115 0.07960 -0.01144 0.06559 2.12088 D33 -2.28295 -0.00018 0.03648 0.00268 0.04192 -2.24103 D34 -1.00545 -0.00016 -0.05590 -0.00533 -0.05954 -1.06498 D35 3.08605 0.00060 -0.01310 0.01146 -0.00065 3.08539 D36 -0.08712 0.00100 -0.00803 0.01568 0.00903 -0.07809 D37 2.18231 -0.00041 -0.04335 -0.01321 -0.05556 2.12675 D38 -0.00938 0.00036 -0.00056 0.00358 0.00333 -0.00606 D39 3.10064 0.00076 0.00452 0.00780 0.01301 3.11365 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 0.177406 0.001800 NO RMS Displacement 0.048137 0.001200 NO Predicted change in Energy=-4.612280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292042 0.025628 -1.143702 2 1 0 -0.543317 -0.124296 -2.192250 3 1 0 -1.171807 0.473118 -0.690293 4 6 0 -0.031487 -1.352757 -0.516517 5 1 0 0.915941 -1.744435 -0.875377 6 1 0 -0.793237 -2.038415 -0.883506 7 6 0 -0.069528 -1.423061 0.997008 8 1 0 0.079034 -2.413584 1.393305 9 6 0 -0.309762 -0.430353 1.827499 10 1 0 -0.438080 0.573088 1.477194 11 1 0 -0.365085 -0.592379 2.886413 12 6 0 0.857436 1.012687 -1.104175 13 1 0 0.645729 1.951126 -1.588705 14 6 0 2.055065 0.809675 -0.596861 15 1 0 2.820944 1.557795 -0.662890 16 1 0 2.298918 -0.098468 -0.085115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088609 0.000000 3 H 1.086192 1.734294 0.000000 4 C 1.536617 2.139899 2.159709 0.000000 5 H 2.159709 2.547242 3.051309 1.086192 0.000000 6 H 2.139899 2.332193 2.547242 1.088609 1.734294 7 C 2.594388 3.476009 2.767218 1.515634 2.140154 8 H 3.538906 4.299345 3.773464 2.187461 2.509002 9 C 3.006038 4.038143 2.810455 2.534300 3.245720 10 H 2.681442 3.736608 2.290491 2.801620 3.569156 11 H 4.077879 5.103302 3.818234 3.502770 4.137551 12 C 1.515634 2.106833 2.140154 2.594388 2.767218 13 H 2.187461 2.466875 2.509002 3.538906 3.773464 14 C 2.534300 3.188912 3.245720 3.006038 2.810455 15 H 3.502770 4.060372 4.137551 4.077879 3.818234 16 H 2.801620 3.538218 3.569156 2.681442 2.290491 6 7 8 9 10 6 H 0.000000 7 C 2.106833 0.000000 8 H 2.466875 1.077153 0.000000 9 C 3.188911 1.316395 2.067098 0.000000 10 H 3.538217 2.085909 3.032268 1.070547 0.000000 11 H 4.060372 2.085003 2.396540 1.072666 1.830175 12 C 3.476009 3.347700 4.310759 3.469787 2.921485 13 H 4.299345 4.310759 5.316411 4.272570 3.531766 14 C 4.038143 3.469787 4.272570 3.606604 3.251684 15 H 5.103302 4.471643 5.245746 4.467223 4.021298 16 H 3.736608 2.921485 3.531766 3.251684 3.222259 11 12 13 14 15 11 H 0.000000 12 C 4.471643 0.000000 13 H 5.245746 1.077153 0.000000 14 C 4.467223 1.316395 2.067098 0.000000 15 H 5.231785 2.085003 2.396540 1.072666 0.000000 16 H 4.021298 2.085909 3.032268 1.070547 1.830175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.560214 1.000590 0.525793 2 1 0 1.061404 1.966012 0.482911 3 1 0 0.128146 0.936106 1.520263 4 6 0 -0.560214 1.000590 -0.525793 5 1 0 -0.128146 0.936106 -1.520263 6 1 0 -1.061404 1.966012 -0.482911 7 6 0 -1.632805 -0.058620 -0.368405 8 1 0 -2.418811 0.001557 -1.102456 9 6 0 -1.708336 -0.971027 0.577484 10 1 0 -0.936430 -1.081133 1.311044 11 1 0 -2.538466 -1.648194 0.631732 12 6 0 1.632805 -0.058620 0.368404 13 1 0 2.418811 0.001557 1.102456 14 6 0 1.708336 -0.971027 -0.577484 15 1 0 2.538466 -1.648194 -0.631732 16 1 0 0.936430 -1.081133 -1.311044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3842315 2.5249318 2.1546947 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 223.4795732387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.687405809 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 -0.000228760 0.001402846 -0.001568838 2 1 0.000056323 -0.000221064 0.000416854 3 1 0.000270602 0.000016442 0.000366074 4 6 -0.000467011 -0.001976746 0.000596613 5 1 0.000167445 0.000344876 0.000246026 6 1 0.000194973 0.000428342 -0.000065710 7 6 -0.001341147 -0.000363786 0.000148491 8 1 -0.000017043 0.000083526 0.000126345 9 6 0.001964469 -0.002024202 -0.002938658 10 1 -0.001185762 0.001748110 0.001900993 11 1 0.000593829 0.001076992 0.000453591 12 6 0.000551852 -0.000287253 -0.001251409 13 1 0.000142781 0.000020189 0.000049356 14 6 -0.004062755 0.000293441 0.000006627 15 1 0.000571069 -0.000116132 0.001174171 16 1 0.002789136 -0.000425580 0.000339473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004062755 RMS 0.001177521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001664826 RMS 0.000526201 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 0.48768 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=-2.95714293D-04. Quartic linear search produced a step of 0.50658. Iteration 1 RMS(Cart)= 0.02451951 RMS(Int)= 0.00034602 Iteration 2 RMS(Cart)= 0.00025421 RMS(Int)= 0.00026374 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05717 -0.00038 0.00006 -0.00135 -0.00129 2.05589 R2 2.05261 -0.00006 -0.00038 -0.00014 -0.00052 2.05209 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 2.05261 -0.00006 -0.00038 -0.00014 -0.00052 2.05209 R6 2.05717 -0.00038 0.00006 -0.00135 -0.00129 2.05589 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 2.02304 0.00070 0.00010 0.00111 0.00123 2.02427 R11 2.02705 0.00025 0.00017 0.00097 0.00114 2.02818 R12 6.14479 -0.00056 -0.00309 -0.09484 -0.09785 6.04694 R13 6.14479 -0.00056 -0.00309 -0.09484 -0.09785 6.04694 R14 6.08919 0.00095 0.07469 -0.12972 -0.05547 6.03371 R15 2.03552 -0.00003 0.00060 -0.00026 0.00035 2.03587 R16 2.48763 -0.00030 -0.00212 -0.00070 -0.00266 2.48497 R17 2.02705 0.00025 0.00017 0.00097 0.00114 2.02818 R18 2.02304 0.00070 0.00010 0.00111 0.00123 2.02427 A1 1.84611 0.00019 0.00169 0.00214 0.00377 1.84988 A2 1.88466 -0.00029 0.00102 -0.00095 0.00041 1.88507 A3 1.86489 0.00038 0.00189 0.00512 0.00714 1.87203 A4 1.91401 -0.00006 -0.00033 -0.00364 -0.00401 1.91001 A5 1.91250 -0.00037 0.00004 -0.00404 -0.00382 1.90868 A6 2.03191 0.00018 -0.00370 0.00180 -0.00248 2.02942 A7 1.91401 -0.00006 -0.00033 -0.00364 -0.00401 1.91001 A8 1.88466 -0.00029 0.00102 -0.00095 0.00041 1.88507 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 1.91250 -0.00037 0.00004 -0.00404 -0.00382 1.90868 A12 1.86489 0.00038 0.00189 0.00512 0.00714 1.87203 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 2.12031 0.00135 0.00681 0.00859 0.01507 2.13538 A17 2.11566 0.00032 -0.00235 0.00255 0.00020 2.11585 A18 1.11462 0.00083 -0.01663 0.03582 0.01913 1.13375 A19 2.04702 -0.00166 -0.00435 -0.01110 -0.01516 2.03186 A20 2.26197 -0.00065 -0.01967 -0.00902 -0.02899 2.23299 A21 1.75688 -0.00080 -0.03502 0.01688 -0.01865 1.73823 A22 1.98952 0.00022 0.00083 0.00073 0.00172 1.99124 A23 2.21380 -0.00012 0.00112 0.00245 0.00317 2.21697 A24 2.07890 -0.00009 -0.00203 -0.00245 -0.00434 2.07456 A25 1.11462 0.00083 -0.01663 0.03582 0.01913 1.13375 A26 2.26197 -0.00065 -0.01967 -0.00902 -0.02899 2.23299 A27 2.11566 0.00032 -0.00235 0.00255 0.00020 2.11585 A28 2.12031 0.00135 0.00681 0.00859 0.01507 2.13538 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 1.26406 0.00014 -0.04070 0.02675 -0.01387 1.25018 D2 -0.73965 0.00011 -0.04309 0.02663 -0.01646 -0.75611 D3 -2.83586 -0.00029 -0.04387 0.01952 -0.02440 -2.86026 D4 -3.01542 0.00016 -0.03832 0.02687 -0.01129 -3.02671 D5 1.26406 0.00014 -0.04070 0.02675 -0.01387 1.25018 D6 -0.83215 -0.00026 -0.04149 0.01963 -0.02181 -0.85397 D7 -0.83215 -0.00026 -0.04149 0.01963 -0.02181 -0.85397 D8 -2.83586 -0.00029 -0.04387 0.01952 -0.02440 -2.86026 D9 1.35112 -0.00068 -0.04466 0.01240 -0.03234 1.31878 D10 0.99444 0.00012 0.03484 -0.02958 0.00547 0.99991 D11 -2.09920 -0.00018 0.03684 -0.04770 -0.01074 -2.10994 D12 -0.99792 -0.00012 0.03186 -0.03279 -0.00081 -0.99873 D13 2.19162 -0.00041 0.03385 -0.05091 -0.01702 2.17460 D14 3.10123 0.00015 0.03521 -0.02576 0.00980 3.11103 D15 0.00758 -0.00015 0.03720 -0.04389 -0.00641 0.00117 D16 3.10123 0.00015 0.03521 -0.02576 0.00980 3.11103 D17 0.00758 -0.00015 0.03720 -0.04389 -0.00641 0.00117 D18 -0.99792 -0.00012 0.03186 -0.03279 -0.00081 -0.99873 D19 2.19162 -0.00041 0.03385 -0.05091 -0.01702 2.17460 D20 0.99444 0.00012 0.03484 -0.02958 0.00547 0.99991 D21 -2.09920 -0.00018 0.03684 -0.04770 -0.01074 -2.10994 D22 -0.07809 0.00060 0.00458 0.02177 0.02670 -0.05138 D23 3.08539 0.00050 -0.00033 0.01985 0.01969 3.10508 D24 -1.06498 0.00000 -0.03016 0.02323 -0.00671 -1.07169 D25 3.11365 0.00028 0.00659 0.00273 0.00965 3.12329 D26 -0.00606 0.00018 0.00169 0.00081 0.00263 -0.00343 D27 2.12675 -0.00032 -0.02814 0.00419 -0.02376 2.10299 D28 -0.79966 -0.00024 -0.02341 -0.00832 -0.03123 -0.83089 D29 2.32087 -0.00012 -0.01867 -0.00632 -0.02437 2.29650 D30 2.12088 -0.00102 0.03323 -0.04356 -0.01088 2.11000 D31 -2.24103 0.00013 0.02124 -0.01309 0.00841 -2.23263 D32 2.12088 -0.00102 0.03323 -0.04356 -0.01088 2.11000 D33 -2.24103 0.00013 0.02124 -0.01309 0.00841 -2.23263 D34 -1.06498 0.00000 -0.03016 0.02323 -0.00671 -1.07169 D35 3.08539 0.00050 -0.00033 0.01985 0.01969 3.10508 D36 -0.07809 0.00060 0.00458 0.02177 0.02670 -0.05138 D37 2.12675 -0.00032 -0.02814 0.00419 -0.02376 2.10299 D38 -0.00606 0.00018 0.00169 0.00081 0.00263 -0.00343 D39 3.11365 0.00028 0.00659 0.00273 0.00965 3.12329 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 0.109278 0.001800 NO RMS Displacement 0.024487 0.001200 NO Predicted change in Energy=-2.324331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297492 0.018426 -1.160598 2 1 0 -0.538042 -0.132901 -2.210751 3 1 0 -1.179918 0.465903 -0.713042 4 6 0 -0.045305 -1.361448 -0.526545 5 1 0 0.898810 -1.758041 -0.887899 6 1 0 -0.813748 -2.042376 -0.886295 7 6 0 -0.067362 -1.418130 0.986841 8 1 0 0.083404 -2.404859 1.392167 9 6 0 -0.279470 -0.417838 1.813656 10 1 0 -0.419760 0.587858 1.472537 11 1 0 -0.307265 -0.570077 2.875708 12 6 0 0.850880 1.004136 -1.100142 13 1 0 0.646852 1.946932 -1.579892 14 6 0 2.036483 0.806819 -0.566655 15 1 0 2.796847 1.563308 -0.605062 16 1 0 2.293809 -0.102342 -0.061999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.085918 1.736002 0.000000 4 C 1.539374 2.142118 2.159013 0.000000 5 H 2.159013 2.540780 3.049199 1.085918 0.000000 6 H 2.142118 2.340149 2.540780 1.087928 1.736002 7 C 2.593868 3.478211 2.770734 1.514608 2.136277 8 H 3.540339 4.304534 3.777454 2.187859 2.506385 9 C 3.006133 4.042759 2.824183 2.534122 3.237729 10 H 2.696776 3.755010 2.317212 2.817151 3.579600 11 H 4.078994 5.110425 3.835870 3.502887 4.126817 12 C 1.514608 2.110785 2.136277 2.593868 2.770734 13 H 2.187859 2.475412 2.506385 3.540339 3.777454 14 C 2.534122 3.195984 3.237729 3.006133 2.824183 15 H 3.502887 4.071468 4.126817 4.078994 3.835870 16 H 2.817151 3.554919 3.579600 2.696777 2.317212 6 7 8 9 10 6 H 0.000000 7 C 2.110785 0.000000 8 H 2.475412 1.077336 0.000000 9 C 3.195983 1.314989 2.063391 0.000000 10 H 3.554919 2.093819 3.035785 1.071200 0.000000 11 H 4.071468 2.084362 2.391639 1.073267 1.822733 12 C 3.478211 3.326566 4.292070 3.433645 2.899395 13 H 4.304534 4.292070 5.299877 4.238677 3.507430 14 C 4.042760 3.433645 4.238677 3.539676 3.199904 15 H 5.110425 4.430217 5.205578 4.386213 3.951517 16 H 3.755010 2.899395 3.507430 3.199904 3.192904 11 12 13 14 15 11 H 0.000000 12 C 4.430217 0.000000 13 H 5.205578 1.077336 0.000000 14 C 4.386213 1.314989 2.063391 0.000000 15 H 5.128606 2.084362 2.391639 1.073267 0.000000 16 H 3.951517 2.093819 3.035785 1.071200 1.822733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.075279 1.978057 0.461356 3 1 0 0.149226 0.957686 1.517279 4 6 0 -0.569539 1.016477 -0.517730 5 1 0 -0.149226 0.957686 -1.517279 6 1 0 -1.075279 1.978057 -0.461356 7 6 0 -1.625368 -0.056912 -0.353115 8 1 0 -2.420783 -0.006153 -1.077954 9 6 0 -1.672936 -0.984663 0.577591 10 1 0 -0.904490 -1.096198 1.315506 11 1 0 -2.486648 -1.682807 0.626286 12 6 0 1.625368 -0.056912 0.353115 13 1 0 2.420783 -0.006153 1.077953 14 6 0 1.672936 -0.984663 -0.577591 15 1 0 2.486648 -1.682807 -0.626286 16 1 0 0.904490 -1.096198 -1.315506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3129670 2.5813544 2.1720215 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 223.8147688031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.687680100 A.U. after 10 cycles Convg = 0.7446D-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 0.000114142 -0.000339282 -0.000224499 2 1 -0.000002585 -0.000034688 0.000110700 3 1 -0.000129131 0.000215717 0.000162490 4 6 -0.000378067 0.000121585 -0.000144296 5 1 0.000280995 -0.000090454 0.000049715 6 1 0.000070568 0.000090763 -0.000015704 7 6 -0.000383111 -0.001306358 -0.000287539 8 1 0.000063888 0.000055684 -0.000201957 9 6 0.000043553 0.000323120 0.000164814 10 1 -0.000169045 0.000712801 0.000330404 11 1 0.000318768 0.000169425 0.000168472 12 6 -0.000642203 0.000460642 -0.001145169 13 1 -0.000158790 -0.000133963 0.000069348 14 6 0.000253947 -0.000077745 0.000250873 15 1 0.000063251 0.000145685 0.000365348 16 1 0.000653820 -0.000312934 0.000347001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306358 RMS 0.000365354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001142841 RMS 0.000245026 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 --- 0.35755 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=-3.00261493D-05. Quartic linear search produced a step of 0.26349. Iteration 1 RMS(Cart)= 0.01193452 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 2.05589 -0.00010 -0.00034 -0.00031 -0.00065 2.05524 R2 2.05209 0.00026 -0.00014 0.00078 0.00064 2.05273 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 2.05209 0.00026 -0.00014 0.00078 0.00064 2.05273 R6 2.05589 -0.00010 -0.00034 -0.00031 -0.00065 2.05524 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 2.02427 0.00049 0.00032 0.00085 0.00121 2.02548 R11 2.02818 0.00013 0.00030 0.00020 0.00050 2.02868 R12 6.04694 0.00000 -0.02578 -0.02841 -0.05421 5.99274 R13 6.04694 0.00000 -0.02578 -0.02841 -0.05421 5.99274 R14 6.03371 0.00015 -0.01462 -0.05483 -0.06954 5.96418 R15 2.03587 -0.00012 0.00009 -0.00031 -0.00022 2.03565 R16 2.48497 0.00114 -0.00070 0.00151 0.00089 2.48586 R17 2.02818 0.00013 0.00030 0.00020 0.00050 2.02868 R18 2.02427 0.00049 0.00032 0.00085 0.00121 2.02548 A1 1.84988 0.00005 0.00099 -0.00012 0.00087 1.85075 A2 1.88507 -0.00018 0.00011 -0.00078 -0.00058 1.88449 A3 1.87203 0.00006 0.00188 -0.00053 0.00137 1.87340 A4 1.91001 0.00006 -0.00106 0.00065 -0.00043 1.90958 A5 1.90868 -0.00027 -0.00101 -0.00137 -0.00233 1.90635 A6 2.02942 0.00026 -0.00065 0.00196 0.00118 2.03060 A7 1.91001 0.00006 -0.00106 0.00065 -0.00043 1.90958 A8 1.88507 -0.00018 0.00011 -0.00078 -0.00058 1.88449 A9 2.02942 0.00026 -0.00065 0.00196 0.00118 2.03060 A10 1.84988 0.00005 0.00099 -0.00012 0.00087 1.85075 A11 1.90868 -0.00027 -0.00101 -0.00137 -0.00233 1.90635 A12 1.87203 0.00006 0.00188 -0.00053 0.00137 1.87340 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 2.13538 0.00020 0.00397 0.00001 0.00394 2.13932 A17 2.11585 0.00008 0.00005 0.00009 0.00024 2.11609 A18 1.13375 0.00027 0.00504 0.01303 0.01806 1.15181 A19 2.03186 -0.00028 -0.00399 -0.00011 -0.00418 2.02768 A20 2.23299 -0.00026 -0.00764 0.00046 -0.00726 2.22573 A21 1.73823 -0.00007 -0.00491 0.01263 0.00768 1.74590 A22 1.99124 -0.00006 0.00045 -0.00148 -0.00106 1.99018 A23 2.21697 -0.00022 0.00083 0.00045 0.00129 2.21826 A24 2.07456 0.00029 -0.00114 0.00117 -0.00001 2.07454 A25 1.13375 0.00027 0.00504 0.01303 0.01806 1.15181 A26 2.23299 -0.00026 -0.00764 0.00046 -0.00726 2.22573 A27 2.11585 0.00008 0.00005 0.00009 0.00024 2.11609 A28 2.13538 0.00020 0.00397 0.00001 0.00394 2.13932 A29 2.03186 -0.00028 -0.00399 -0.00011 -0.00418 2.02768 A30 1.73823 -0.00007 -0.00491 0.01263 0.00768 1.74590 D1 1.25018 0.00002 -0.00366 0.01041 0.00678 1.25696 D2 -0.75611 0.00003 -0.00434 0.01062 0.00629 -0.74982 D3 -2.86026 -0.00009 -0.00643 0.01060 0.00416 -2.85609 D4 -3.02671 0.00002 -0.00297 0.01019 0.00726 -3.01945 D5 1.25018 0.00002 -0.00366 0.01041 0.00678 1.25696 D6 -0.85397 -0.00010 -0.00575 0.01039 0.00465 -0.84932 D7 -0.85397 -0.00010 -0.00575 0.01039 0.00465 -0.84932 D8 -2.86026 -0.00009 -0.00643 0.01060 0.00416 -2.85609 D9 1.31878 -0.00021 -0.00852 0.01058 0.00204 1.32082 D10 0.99991 -0.00002 0.00144 -0.01298 -0.01148 0.98844 D11 -2.10994 -0.00015 -0.00283 -0.01824 -0.02103 -2.13097 D12 -0.99873 0.00002 -0.00021 -0.01187 -0.01204 -1.01078 D13 2.17460 -0.00011 -0.00449 -0.01713 -0.02160 2.15300 D14 3.11103 -0.00003 0.00258 -0.01310 -0.01040 3.10062 D15 0.00117 -0.00017 -0.00169 -0.01836 -0.01996 -0.01879 D16 3.11103 -0.00003 0.00258 -0.01310 -0.01040 3.10062 D17 0.00117 -0.00017 -0.00169 -0.01836 -0.01996 -0.01879 D18 -0.99873 0.00002 -0.00021 -0.01187 -0.01204 -1.01078 D19 2.17460 -0.00011 -0.00449 -0.01713 -0.02160 2.15300 D20 0.99991 -0.00002 0.00144 -0.01298 -0.01148 0.98844 D21 -2.10994 -0.00015 -0.00283 -0.01824 -0.02103 -2.13097 D22 -0.05138 0.00013 0.00704 0.00388 0.01101 -0.04038 D23 3.10508 0.00018 0.00519 0.00565 0.01088 3.11596 D24 -1.07169 -0.00003 -0.00177 0.01175 0.01011 -1.06158 D25 3.12329 -0.00001 0.00254 -0.00156 0.00106 3.12435 D26 -0.00343 0.00005 0.00069 0.00021 0.00093 -0.00250 D27 2.10299 -0.00017 -0.00626 0.00631 0.00016 2.10314 D28 -0.83089 -0.00011 -0.00823 0.00243 -0.00571 -0.83660 D29 2.29650 -0.00017 -0.00642 0.00074 -0.00555 2.29094 D30 2.11000 -0.00038 -0.00287 -0.01822 -0.02100 2.08900 D31 -2.23263 -0.00004 0.00222 -0.00967 -0.00758 -2.24021 D32 2.11000 -0.00038 -0.00287 -0.01822 -0.02100 2.08900 D33 -2.23263 -0.00004 0.00222 -0.00967 -0.00758 -2.24021 D34 -1.07169 -0.00003 -0.00177 0.01175 0.01011 -1.06158 D35 3.10508 0.00018 0.00519 0.00565 0.01088 3.11596 D36 -0.05138 0.00013 0.00704 0.00388 0.01101 -0.04038 D37 2.10299 -0.00017 -0.00626 0.00631 0.00016 2.10314 D38 -0.00343 0.00005 0.00069 0.00021 0.00093 -0.00250 D39 3.12329 -0.00001 0.00254 -0.00156 0.00106 3.12435 D40 -0.83089 -0.00011 -0.00823 0.00243 -0.00571 -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 0.047162 0.001800 NO RMS Displacement 0.011910 0.001200 NO Predicted change in Energy=-2.823758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299024 0.016269 -1.165467 2 1 0 -0.541897 -0.136617 -2.214506 3 1 0 -1.179372 0.466886 -0.716149 4 6 0 -0.049342 -1.363884 -0.529456 5 1 0 0.896621 -1.760380 -0.887088 6 1 0 -0.816591 -2.044185 -0.891899 7 6 0 -0.073833 -1.420932 0.983846 8 1 0 0.065231 -2.409799 1.387828 9 6 0 -0.265500 -0.417564 1.812673 10 1 0 -0.394803 0.591958 1.476543 11 1 0 -0.287307 -0.569409 2.875189 12 6 0 0.850212 1.001049 -1.107121 13 1 0 0.649440 1.939016 -1.597332 14 6 0 2.029573 0.812367 -0.555808 15 1 0 2.787781 1.571624 -0.589324 16 1 0 2.287534 -0.091032 -0.039900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087586 0.000000 3 H 1.086257 1.736566 0.000000 4 C 1.540024 2.142005 2.159523 0.000000 5 H 2.159523 2.543221 3.049537 1.086257 0.000000 6 H 2.142005 2.337426 2.543221 1.087586 1.736566 7 C 2.595343 3.478218 2.770570 1.514576 2.134807 8 H 3.540877 4.302647 3.775060 2.187018 2.507629 9 C 3.009760 4.046417 2.830610 2.535314 3.231469 10 H 2.705699 3.765142 2.332185 2.822888 3.576034 11 H 4.082898 5.114403 3.842837 3.504202 4.120052 12 C 1.514576 2.111528 2.134807 2.595343 2.770570 13 H 2.187018 2.471525 2.507629 3.540877 3.775060 14 C 2.535314 3.203795 3.231469 3.009760 2.830610 15 H 3.504202 4.079958 4.120052 4.082899 3.842837 16 H 2.822888 3.568847 3.576034 2.705699 2.332186 6 7 8 9 10 6 H 0.000000 7 C 2.111528 0.000000 8 H 2.471525 1.077218 0.000000 9 C 3.203795 1.315461 2.063705 0.000000 10 H 3.568847 2.097021 3.038099 1.071838 0.000000 11 H 4.079958 2.085148 2.392396 1.073533 1.821137 12 C 3.478218 3.330465 4.298238 3.432561 2.897023 13 H 4.302647 4.298239 5.307040 4.244846 3.514786 14 C 4.046418 3.432561 4.244846 3.519914 3.171219 15 H 5.114403 4.429344 5.212786 4.364514 3.918724 16 H 3.765143 2.897023 3.514786 3.171219 3.156106 11 12 13 14 15 11 H 0.000000 12 C 4.429344 0.000000 13 H 5.212786 1.077218 0.000000 14 C 4.364514 1.315461 2.063705 0.000000 15 H 5.103238 2.085148 2.392396 1.073533 0.000000 16 H 3.918723 2.097021 3.038099 1.071838 1.821137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.075837 1.983269 0.456579 3 1 0 0.158648 0.958082 1.516493 4 6 0 -0.573043 1.020614 -0.514335 5 1 0 -0.158648 0.958082 -1.516493 6 1 0 -1.075837 1.983269 -0.456579 7 6 0 -1.629384 -0.051279 -0.343665 8 1 0 -2.433415 0.007530 -1.058140 9 6 0 -1.663505 -0.992560 0.574629 10 1 0 -0.888122 -1.115172 1.304412 11 1 0 -2.474453 -1.694357 0.622769 12 6 0 1.629384 -0.051279 0.343665 13 1 0 2.433415 0.007530 1.058140 14 6 0 1.663505 -0.992560 -0.574629 15 1 0 2.474453 -1.694357 -0.622769 16 1 0 0.888122 -1.115172 -1.304412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2974993 2.5930758 2.1685255 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 223.7864964183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.687712355 A.U. after 10 cycles Convg = 0.5037D-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 0.000219434 -0.000521797 0.000066492 2 1 -0.000043307 0.000020444 -0.000059155 3 1 -0.000076375 0.000065395 0.000050017 4 6 -0.000284424 0.000468191 -0.000157306 5 1 0.000102500 -0.000043846 -0.000013511 6 1 -0.000016757 -0.000069987 -0.000024775 7 6 0.000055650 -0.000456728 -0.000023529 8 1 0.000027416 0.000018436 -0.000068152 9 6 -0.000269884 0.000415731 0.000300401 10 1 0.000106372 0.000097532 -0.000073113 11 1 0.000118115 -0.000138738 0.000003679 12 6 -0.000250510 0.000296000 -0.000248757 13 1 -0.000056378 -0.000042325 0.000027682 14 6 0.000541180 -0.000191962 0.000078679 15 1 -0.000113261 0.000142745 0.000003109 16 1 -0.000059770 -0.000059090 0.000138237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541180 RMS 0.000199639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000406974 RMS 0.000089460 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 0.697121000.000001000.000001000.00000 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=-3.50571786D-06. Quartic linear search produced a step of 0.18766. Iteration 1 RMS(Cart)= 0.00435019 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 2.05524 0.00006 -0.00012 0.00017 0.00005 2.05529 R2 2.05273 0.00011 0.00012 0.00020 0.00032 2.05305 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 2.05273 0.00011 0.00012 0.00020 0.00032 2.05305 R6 2.05524 0.00006 -0.00012 0.00017 0.00005 2.05529 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 2.02548 0.00010 0.00023 0.00000 0.00024 2.02572 R11 2.02868 0.00002 0.00009 -0.00002 0.00008 2.02876 R12 5.99274 0.00004 -0.01017 -0.00780 -0.01797 5.97476 R13 5.99274 0.00004 -0.01017 -0.00780 -0.01797 5.97476 R14 5.96418 -0.00005 -0.01305 -0.01615 -0.02922 5.93496 R15 2.03565 -0.00004 -0.00004 -0.00007 -0.00011 2.03553 R16 2.48586 0.00041 0.00017 0.00027 0.00046 2.48632 R17 2.02868 0.00002 0.00009 -0.00002 0.00008 2.02876 R18 2.02548 0.00010 0.00023 0.00000 0.00024 2.02572 A1 1.85075 0.00000 0.00016 -0.00030 -0.00014 1.85061 A2 1.88449 -0.00002 -0.00011 0.00020 0.00011 1.88460 A3 1.87340 -0.00001 0.00026 -0.00004 0.00023 1.87363 A4 1.90958 -0.00001 -0.00008 -0.00032 -0.00040 1.90918 A5 1.90635 -0.00008 -0.00044 -0.00044 -0.00087 1.90548 A6 2.03060 0.00011 0.00022 0.00082 0.00101 2.03161 A7 1.90958 -0.00001 -0.00008 -0.00032 -0.00040 1.90918 A8 1.88449 -0.00002 -0.00011 0.00020 0.00011 1.88460 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 1.90635 -0.00008 -0.00044 -0.00044 -0.00087 1.90548 A12 1.87340 -0.00001 0.00026 -0.00004 0.00023 1.87363 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 2.13932 -0.00005 0.00074 -0.00057 0.00017 2.13949 A17 2.11609 -0.00006 0.00004 -0.00064 -0.00059 2.11550 A18 1.15181 0.00003 0.00339 0.00281 0.00620 1.15801 A19 2.02768 0.00011 -0.00078 0.00119 0.00040 2.02808 A20 2.22573 -0.00007 -0.00136 0.00018 -0.00119 2.22453 A21 1.74590 0.00005 0.00144 0.00400 0.00542 1.75133 A22 1.99018 -0.00002 -0.00020 -0.00031 -0.00051 1.98967 A23 2.21826 -0.00009 0.00024 0.00008 0.00033 2.21858 A24 2.07454 0.00010 0.00000 0.00022 0.00022 2.07476 A25 1.15181 0.00003 0.00339 0.00281 0.00620 1.15801 A26 2.22573 -0.00007 -0.00136 0.00018 -0.00119 2.22453 A27 2.11609 -0.00006 0.00004 -0.00064 -0.00059 2.11550 A28 2.13932 -0.00005 0.00074 -0.00057 0.00017 2.13949 A29 2.02768 0.00011 -0.00078 0.00119 0.00040 2.02808 A30 1.74590 0.00005 0.00144 0.00400 0.00542 1.75133 D1 1.25696 0.00001 0.00127 0.00182 0.00310 1.26006 D2 -0.74982 0.00002 0.00118 0.00223 0.00341 -0.74641 D3 -2.85609 -0.00002 0.00078 0.00158 0.00236 -2.85374 D4 -3.01945 0.00000 0.00136 0.00141 0.00278 -3.01667 D5 1.25696 0.00001 0.00127 0.00182 0.00310 1.26006 D6 -0.84932 -0.00004 0.00087 0.00117 0.00204 -0.84728 D7 -0.84932 -0.00004 0.00087 0.00117 0.00204 -0.84728 D8 -2.85609 -0.00002 0.00078 0.00158 0.00236 -2.85374 D9 1.32082 -0.00007 0.00038 0.00093 0.00130 1.32211 D10 0.98844 -0.00004 -0.00215 -0.00361 -0.00575 0.98269 D11 -2.13097 -0.00005 -0.00395 -0.00355 -0.00750 -2.13847 D12 -1.01078 0.00001 -0.00226 -0.00301 -0.00526 -1.01604 D13 2.15300 -0.00001 -0.00405 -0.00295 -0.00701 2.14599 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 -1.01078 0.00001 -0.00226 -0.00301 -0.00526 -1.01604 D19 2.15300 -0.00001 -0.00405 -0.00295 -0.00701 2.14599 D20 0.98844 -0.00004 -0.00215 -0.00361 -0.00575 0.98269 D21 -2.13097 -0.00005 -0.00395 -0.00355 -0.00750 -2.13847 D22 -0.04038 -0.00002 0.00207 -0.00119 0.00089 -0.03949 D23 3.11596 0.00003 0.00204 0.00044 0.00249 3.11846 D24 -1.06158 -0.00002 0.00190 0.00199 0.00392 -1.05766 D25 3.12435 -0.00004 0.00020 -0.00113 -0.00093 3.12342 D26 -0.00250 0.00001 0.00017 0.00050 0.00068 -0.00181 D27 2.10314 -0.00004 0.00003 0.00205 0.00211 2.10525 D28 -0.83660 -0.00003 -0.00107 0.00164 0.00059 -0.83601 D29 2.29094 -0.00008 -0.00104 0.00007 -0.00095 2.29000 D30 2.08900 -0.00005 -0.00394 -0.00430 -0.00822 2.08079 D31 -2.24021 -0.00010 -0.00142 -0.00332 -0.00475 -2.24495 D32 2.08900 -0.00005 -0.00394 -0.00430 -0.00822 2.08079 D33 -2.24021 -0.00010 -0.00142 -0.00332 -0.00475 -2.24495 D34 -1.06158 -0.00002 0.00190 0.00199 0.00392 -1.05766 D35 3.11596 0.00003 0.00204 0.00044 0.00249 3.11846 D36 -0.04038 -0.00002 0.00207 -0.00119 0.00089 -0.03949 D37 2.10314 -0.00004 0.00003 0.00205 0.00211 2.10525 D38 -0.00250 0.00001 0.00017 0.00050 0.00068 -0.00181 D39 3.12435 -0.00004 0.00020 -0.00113 -0.00093 3.12342 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 0.019378 0.001800 NO RMS Displacement 0.004345 0.001200 NO Predicted change in Energy=-2.629844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299049 0.015474 -1.166678 2 1 0 -0.543336 -0.137760 -2.215364 3 1 0 -1.178640 0.467237 -0.716615 4 6 0 -0.050623 -1.364167 -0.530071 5 1 0 0.896093 -1.760563 -0.886338 6 1 0 -0.817124 -2.044668 -0.893795 7 6 0 -0.076338 -1.422138 0.983402 8 1 0 0.057420 -2.412133 1.386252 9 6 0 -0.261538 -0.418152 1.813332 10 1 0 -0.384549 0.592648 1.478279 11 1 0 -0.282556 -0.571235 2.875729 12 6 0 0.850449 1.000384 -1.109848 13 1 0 0.650678 1.935929 -1.604940 14 6 0 2.028032 0.814953 -0.553085 15 1 0 2.785232 1.575266 -0.586788 16 1 0 2.284574 -0.085705 -0.031443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087612 0.000000 3 H 1.086428 1.736629 0.000000 4 C 1.539609 2.141741 2.158996 0.000000 5 H 2.158996 2.543964 3.049002 1.086428 0.000000 6 H 2.141741 2.336194 2.543964 1.087612 1.736629 7 C 2.595992 3.478479 2.770355 1.514801 2.134497 8 H 3.540876 4.301781 3.773681 2.186824 2.508502 9 C 3.011628 4.048262 2.832954 2.535936 3.229612 10 H 2.708549 3.768516 2.337492 2.823845 3.573381 11 H 4.084796 5.116165 3.845300 3.504570 4.117871 12 C 1.514801 2.111912 2.134497 2.595992 2.770355 13 H 2.186824 2.469508 2.508502 3.540876 3.773681 14 C 2.535936 3.206676 3.229612 3.011628 2.832954 15 H 3.504570 4.082411 4.117871 4.084796 3.845300 16 H 2.823845 3.573415 3.573381 2.708549 2.337492 6 7 8 9 10 6 H 0.000000 7 C 2.111912 0.000000 8 H 2.469508 1.077158 0.000000 9 C 3.206676 1.315702 2.063999 0.000000 10 H 3.573415 2.097441 3.038505 1.071965 0.000000 11 H 4.082411 2.085058 2.392286 1.073575 1.821509 12 C 3.478479 3.333053 4.301707 3.434202 2.896527 13 H 4.301781 4.301707 5.310822 4.249521 3.518855 14 C 4.048262 3.434202 4.249521 3.516051 3.161709 15 H 5.116165 4.431536 5.218544 4.360860 3.908650 16 H 3.768516 2.896527 3.518855 3.161709 3.140643 11 12 13 14 15 11 H 0.000000 12 C 4.431536 0.000000 13 H 5.218544 1.077158 0.000000 14 C 4.360860 1.315702 2.063999 0.000000 15 H 5.099786 2.085058 2.392286 1.073575 0.000000 16 H 3.908650 2.097441 3.038505 1.071965 1.821509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.075635 1.984909 0.455478 3 1 0 0.161289 0.957649 1.515945 4 6 0 -0.573972 1.021620 -0.512986 5 1 0 -0.161289 0.957649 -1.515945 6 1 0 -1.075635 1.984909 -0.455478 7 6 0 -1.631315 -0.049356 -0.340766 8 1 0 -2.438433 0.013555 -1.051311 9 6 0 -1.661887 -0.995106 0.573396 10 1 0 -0.882840 -1.122363 1.298655 11 1 0 -2.473099 -1.696695 0.621076 12 6 0 1.631315 -0.049356 0.340766 13 1 0 2.438433 0.013555 1.051310 14 6 0 1.661887 -0.995107 -0.573396 15 1 0 2.473099 -1.696695 -0.621076 16 1 0 0.882840 -1.122363 -1.298655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2951507 2.5946521 2.1658132 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 223.7566193848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. 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 0.000057960 -0.000176882 0.000094300 2 1 0.000005172 0.000028683 -0.000030117 3 1 -0.000039164 0.000040081 -0.000001451 4 6 -0.000033830 0.000196785 -0.000060583 5 1 0.000034687 -0.000043773 -0.000004804 6 1 -0.000012468 -0.000034701 0.000019922 7 6 0.000043489 -0.000123137 -0.000046639 8 1 0.000014305 0.000000504 -0.000014637 9 6 -0.000144581 0.000209536 0.000117722 10 1 0.000075104 -0.000010403 -0.000062315 11 1 0.000034831 -0.000091582 -0.000017857 12 6 -0.000111341 0.000067171 -0.000048173 13 1 -0.000017461 -0.000003107 0.000010228 14 6 0.000250697 -0.000122011 0.000030551 15 1 -0.000070980 0.000061767 -0.000032653 16 1 -0.000086420 0.000001070 0.000046505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250697 RMS 0.000083243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115875 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=-5.57291393D-07. Quartic linear search produced a step of 0.30856. Iteration 1 RMS(Cart)= 0.00153993 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 2.05529 0.00002 0.00001 0.00003 0.00005 2.05534 R2 2.05305 0.00005 0.00010 0.00009 0.00019 2.05324 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 2.05305 0.00005 0.00010 0.00009 0.00019 2.05324 R6 2.05529 0.00002 0.00001 0.00003 0.00005 2.05534 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 2.02572 0.00000 0.00007 -0.00006 0.00002 2.02574 R11 2.02876 -0.00001 0.00002 -0.00003 -0.00001 2.02876 R12 5.97476 0.00000 -0.00555 -0.00193 -0.00748 5.96729 R13 5.97476 0.00000 -0.00555 -0.00193 -0.00748 5.96729 R14 5.93496 -0.00003 -0.00902 -0.00350 -0.01252 5.92243 R15 2.03553 0.00000 -0.00003 0.00000 -0.00003 2.03550 R16 2.48632 0.00012 0.00014 0.00007 0.00022 2.48654 R17 2.02876 -0.00001 0.00002 -0.00003 -0.00001 2.02876 R18 2.02572 0.00000 0.00007 -0.00006 0.00002 2.02574 A1 1.85061 -0.00001 -0.00004 -0.00008 -0.00012 1.85048 A2 1.88460 0.00002 0.00003 0.00009 0.00012 1.88472 A3 1.87363 -0.00003 0.00007 -0.00044 -0.00037 1.87325 A4 1.90918 0.00002 -0.00012 0.00041 0.00029 1.90947 A5 1.90548 -0.00002 -0.00027 0.00010 -0.00016 1.90531 A6 2.03161 0.00002 0.00031 -0.00010 0.00021 2.03182 A7 1.90918 0.00002 -0.00012 0.00041 0.00029 1.90947 A8 1.88460 0.00002 0.00003 0.00009 0.00012 1.88472 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 1.90548 -0.00002 -0.00027 0.00010 -0.00016 1.90531 A12 1.87363 -0.00003 0.00007 -0.00044 -0.00037 1.87325 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 2.13949 -0.00003 0.00005 -0.00020 -0.00015 2.13934 A17 2.11550 -0.00005 -0.00018 -0.00036 -0.00054 2.11496 A18 1.15801 -0.00002 0.00191 0.00010 0.00201 1.16001 A19 2.02808 0.00008 0.00012 0.00055 0.00068 2.02876 A20 2.22453 -0.00001 -0.00037 0.00005 -0.00032 2.22422 A21 1.75133 0.00002 0.00167 0.00078 0.00245 1.75378 A22 1.98967 0.00000 -0.00016 0.00001 -0.00015 1.98952 A23 2.21858 -0.00002 0.00010 -0.00010 0.00000 2.21858 A24 2.07476 0.00003 0.00007 0.00009 0.00016 2.07492 A25 1.15801 -0.00002 0.00191 0.00010 0.00201 1.16001 A26 2.22453 -0.00001 -0.00037 0.00005 -0.00032 2.22422 A27 2.11550 -0.00005 -0.00018 -0.00036 -0.00054 2.11496 A28 2.13949 -0.00003 0.00005 -0.00020 -0.00015 2.13934 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 -0.74641 -0.00002 0.00105 -0.00075 0.00030 -0.74611 D3 -2.85374 0.00000 0.00073 -0.00018 0.00055 -2.85319 D4 -3.01667 0.00000 0.00086 -0.00042 0.00044 -3.01623 D5 1.26006 -0.00001 0.00096 -0.00059 0.00037 1.26043 D6 -0.84728 0.00001 0.00063 -0.00001 0.00062 -0.84666 D7 -0.84728 0.00001 0.00063 -0.00001 0.00062 -0.84666 D8 -2.85374 0.00000 0.00073 -0.00018 0.00055 -2.85319 D9 1.32211 0.00001 0.00040 0.00040 0.00080 1.32291 D10 0.98269 -0.00002 -0.00177 -0.00021 -0.00198 0.98071 D11 -2.13847 -0.00001 -0.00231 0.00001 -0.00230 -2.14077 D12 -1.01604 0.00002 -0.00162 0.00006 -0.00156 -1.01760 D13 2.14599 0.00002 -0.00216 0.00028 -0.00188 2.14411 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 -1.01604 0.00002 -0.00162 0.00006 -0.00156 -1.01760 D19 2.14599 0.00002 -0.00216 0.00028 -0.00188 2.14411 D20 0.98269 -0.00002 -0.00177 -0.00021 -0.00198 0.98071 D21 -2.13847 -0.00001 -0.00231 0.00001 -0.00230 -2.14077 D22 -0.03949 -0.00003 0.00027 -0.00091 -0.00063 -0.04012 D23 3.11846 0.00000 0.00077 -0.00010 0.00067 3.11913 D24 -1.05766 -0.00001 0.00121 0.00006 0.00127 -1.05639 D25 3.12342 -0.00002 -0.00029 -0.00068 -0.00096 3.12246 D26 -0.00181 0.00001 0.00021 0.00013 0.00034 -0.00147 D27 2.10525 -0.00001 0.00065 0.00029 0.00094 2.10619 D28 -0.83601 0.00001 0.00018 0.00076 0.00094 -0.83506 D29 2.29000 -0.00002 -0.00029 -0.00002 -0.00031 2.28969 D30 2.08079 0.00002 -0.00254 -0.00034 -0.00288 2.07791 D31 -2.24495 -0.00005 -0.00147 -0.00075 -0.00221 -2.24717 D32 2.08079 0.00002 -0.00254 -0.00034 -0.00288 2.07791 D33 -2.24495 -0.00005 -0.00147 -0.00075 -0.00221 -2.24717 D34 -1.05766 -0.00001 0.00121 0.00006 0.00127 -1.05639 D35 3.11846 0.00000 0.00077 -0.00010 0.00067 3.11913 D36 -0.03949 -0.00003 0.00027 -0.00091 -0.00063 -0.04012 D37 2.10525 -0.00001 0.00065 0.00029 0.00094 2.10619 D38 -0.00181 0.00001 0.00021 0.00013 0.00034 -0.00147 D39 3.12342 -0.00002 -0.00029 -0.00068 -0.00096 3.12246 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 0.007719 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-4.696280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299124 0.015249 -1.166826 2 1 0 -0.543563 -0.137887 -2.215518 3 1 0 -1.178625 0.467444 -0.716776 4 6 0 -0.050805 -1.364154 -0.530283 5 1 0 0.896057 -1.760787 -0.886207 6 1 0 -0.817197 -2.044789 -0.894062 7 6 0 -0.077028 -1.422496 0.983166 8 1 0 0.054819 -2.412889 1.385622 9 6 0 -0.260293 -0.418259 1.813406 10 1 0 -0.380464 0.592936 1.478480 11 1 0 -0.281211 -0.572075 2.875696 12 6 0 0.850415 1.000145 -1.110623 13 1 0 0.651019 1.934821 -1.607468 14 6 0 2.027480 0.815632 -0.552188 15 1 0 2.784220 1.576382 -0.586287 16 1 0 2.283023 -0.083903 -0.028103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087638 0.000000 3 H 1.086530 1.736651 0.000000 4 C 1.539351 2.141624 2.159053 0.000000 5 H 2.159053 2.544283 3.049267 1.086530 0.000000 6 H 2.141624 2.336107 2.544283 1.087638 1.736651 7 C 2.595940 3.478427 2.770414 1.514800 2.134454 8 H 3.540638 4.301383 3.773298 2.186709 2.508810 9 C 3.011846 4.048589 2.833659 2.536036 3.229154 10 H 2.708870 3.769127 2.339221 2.823828 3.572291 11 H 4.085004 5.116425 3.846012 3.504451 4.117149 12 C 1.514800 2.111654 2.134454 2.595940 2.770414 13 H 2.186709 2.468374 2.508810 3.540638 3.773298 14 C 2.536036 3.207199 3.229154 3.011846 2.833659 15 H 3.504451 4.082554 4.117149 4.085004 3.846012 16 H 2.823828 3.574532 3.572291 2.708870 2.339221 6 7 8 9 10 6 H 0.000000 7 C 2.111654 0.000000 8 H 2.468374 1.077140 0.000000 9 C 3.207199 1.315818 2.064181 0.000000 10 H 3.574532 2.097469 3.038598 1.071976 0.000000 11 H 4.082554 2.084845 2.392036 1.073572 1.821899 12 C 3.478427 3.333661 4.302675 3.434456 2.895572 13 H 4.301383 4.302675 5.311932 4.250865 3.519614 14 C 4.048589 3.434456 4.250865 3.514602 3.157753 15 H 5.116425 4.432065 5.220377 4.359608 3.904569 16 H 3.769127 2.895572 3.519614 3.157753 3.134017 11 12 13 14 15 11 H 0.000000 12 C 4.432065 0.000000 13 H 5.220377 1.077140 0.000000 14 C 4.359608 1.315818 2.064181 0.000000 15 H 5.098830 2.084845 2.392036 1.073572 0.000000 16 H 3.904569 2.097469 3.038598 1.071976 1.821899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.574117 1.021805 0.512631 2 1 0 1.075752 1.985136 0.455089 3 1 0 0.162161 0.957610 1.515985 4 6 0 -0.574117 1.021805 -0.512631 5 1 0 -0.162161 0.957610 -1.515985 6 1 0 -1.075752 1.985136 -0.455089 7 6 0 -1.631817 -0.048726 -0.339850 8 1 0 -2.440042 0.015649 -1.048976 9 6 0 -1.661217 -0.995827 0.573118 10 1 0 -0.880475 -1.124837 1.296256 11 1 0 -2.472736 -1.697073 0.620560 12 6 0 1.631817 -0.048726 0.339850 13 1 0 2.440042 0.015649 1.048976 14 6 0 1.661217 -0.995827 -0.573118 15 1 0 2.472736 -1.697073 -0.620560 16 1 0 0.880475 -1.124837 -1.296256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950409 2.5954628 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 223.7572464549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 4895564. SCF Done: E(RHF) = -231.687716096 A.U. after 8 cycles Convg = 0.9485D-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 0.000012838 -0.000017361 -0.000001665 2 1 -0.000006133 0.000002899 -0.000011092 3 1 0.000006337 -0.000012456 -0.000004418 4 6 -0.000014935 0.000015632 -0.000001265 5 1 -0.000011903 0.000007864 -0.000003360 6 1 -0.000004460 -0.000011636 -0.000003709 7 6 0.000036793 0.000024640 -0.000004126 8 1 -0.000000393 -0.000000798 0.000009892 9 6 -0.000016971 0.000031742 0.000019378 10 1 0.000022626 -0.000023893 -0.000022103 11 1 -0.000009507 -0.000022187 -0.000008211 12 6 -0.000008523 -0.000001321 0.000043629 13 1 0.000007424 0.000006597 -0.000000068 14 6 0.000036950 -0.000015264 0.000008536 15 1 -0.000012119 0.000004350 -0.000022006 16 1 -0.000038024 0.000011193 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043629 RMS 0.000016860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022796 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 0.10284 0.10928 0.11549 Eigenvalues --- 0.12556 0.14909 0.15997 0.16355 0.20748 Eigenvalues --- 0.21156 0.26325 0.26953 0.28023 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=-8.23035166D-08. Quartic linear search produced a step of 0.14017. Iteration 1 RMS(Cart)= 0.00028260 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 2.05534 0.00001 0.00001 0.00003 0.00004 2.05537 R2 2.05324 -0.00001 0.00003 -0.00004 -0.00001 2.05323 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 2.05324 -0.00001 0.00003 -0.00004 -0.00001 2.05323 R6 2.05534 0.00001 0.00001 0.00003 0.00004 2.05537 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 2.02574 -0.00002 0.00000 -0.00006 -0.00005 2.02569 R11 2.02876 0.00000 0.00000 -0.00001 -0.00001 2.02875 R12 5.96729 0.00000 -0.00105 -0.00078 -0.00183 5.96546 R13 5.96729 0.00000 -0.00105 -0.00078 -0.00183 5.96546 R14 5.92243 -0.00001 -0.00176 -0.00091 -0.00266 5.91977 R15 2.03550 0.00000 0.00000 0.00001 0.00000 2.03551 R16 2.48654 -0.00001 0.00003 -0.00002 0.00001 2.48654 R17 2.02876 0.00000 0.00000 -0.00001 -0.00001 2.02875 R18 2.02574 -0.00002 0.00000 -0.00006 -0.00005 2.02569 A1 1.85048 0.00000 -0.00002 -0.00003 -0.00005 1.85044 A2 1.88472 0.00001 0.00002 0.00005 0.00007 1.88479 A3 1.87325 0.00000 -0.00005 0.00006 0.00001 1.87327 A4 1.90947 -0.00001 0.00004 -0.00011 -0.00007 1.90940 A5 1.90531 0.00001 -0.00002 0.00004 0.00002 1.90533 A6 2.03182 -0.00001 0.00003 -0.00001 0.00002 2.03184 A7 1.90947 -0.00001 0.00004 -0.00011 -0.00007 1.90940 A8 1.88472 0.00001 0.00002 0.00005 0.00007 1.88479 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 1.90531 0.00001 -0.00002 0.00004 0.00002 1.90533 A12 1.87325 0.00000 -0.00005 0.00006 0.00001 1.87327 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 2.13934 -0.00001 -0.00002 -0.00012 -0.00014 2.13920 A17 2.11496 -0.00001 -0.00008 -0.00003 -0.00011 2.11485 A18 1.16001 -0.00001 0.00028 -0.00010 0.00018 1.16019 A19 2.02876 0.00002 0.00009 0.00016 0.00025 2.02901 A20 2.22422 0.00001 -0.00004 0.00004 0.00000 2.22422 A21 1.75378 0.00000 0.00034 0.00010 0.00044 1.75422 A22 1.98952 0.00001 -0.00002 0.00004 0.00002 1.98954 A23 2.21858 0.00001 0.00000 0.00002 0.00002 2.21860 A24 2.07492 -0.00001 0.00002 -0.00007 -0.00005 2.07487 A25 1.16001 -0.00001 0.00028 -0.00010 0.00018 1.16019 A26 2.22422 0.00001 -0.00004 0.00004 0.00000 2.22422 A27 2.11496 -0.00001 -0.00008 -0.00003 -0.00011 2.11485 A28 2.13934 -0.00001 -0.00002 -0.00012 -0.00014 2.13920 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 -0.74611 0.00000 0.00004 -0.00032 -0.00028 -0.74639 D3 -2.85319 0.00000 0.00008 -0.00044 -0.00036 -2.85355 D4 -3.01623 0.00000 0.00006 -0.00046 -0.00039 -3.01662 D5 1.26043 0.00000 0.00005 -0.00039 -0.00034 1.26009 D6 -0.84666 0.00000 0.00009 -0.00050 -0.00042 -0.84707 D7 -0.84666 0.00000 0.00009 -0.00050 -0.00042 -0.84707 D8 -2.85319 0.00000 0.00008 -0.00044 -0.00036 -2.85355 D9 1.32291 0.00000 0.00011 -0.00055 -0.00044 1.32247 D10 0.98071 0.00000 -0.00028 -0.00002 -0.00030 0.98041 D11 -2.14077 0.00000 -0.00032 0.00033 0.00001 -2.14076 D12 -1.01760 -0.00001 -0.00022 -0.00004 -0.00026 -1.01786 D13 2.14411 0.00000 -0.00026 0.00031 0.00005 2.14416 D14 3.09389 0.00000 -0.00028 0.00009 -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 -1.01760 -0.00001 -0.00022 -0.00004 -0.00026 -1.01786 D19 2.14411 0.00000 -0.00026 0.00031 0.00005 2.14416 D20 0.98071 0.00000 -0.00028 -0.00002 -0.00030 0.98041 D21 -2.14077 0.00000 -0.00032 0.00033 0.00001 -2.14076 D22 -0.04012 -0.00001 -0.00009 -0.00044 -0.00053 -0.04065 D23 3.11913 -0.00001 0.00009 -0.00034 -0.00024 3.11889 D24 -1.05639 -0.00001 0.00018 -0.00033 -0.00015 -1.05653 D25 3.12246 0.00000 -0.00013 -0.00007 -0.00021 3.12226 D26 -0.00147 0.00000 0.00005 0.00003 0.00008 -0.00139 D27 2.10619 0.00000 0.00013 0.00004 0.00018 2.10637 D28 -0.83506 0.00000 0.00013 0.00007 0.00021 -0.83486 D29 2.28969 0.00000 -0.00004 -0.00003 -0.00007 2.28962 D30 2.07791 0.00001 -0.00040 0.00017 -0.00023 2.07768 D31 -2.24717 -0.00001 -0.00031 0.00006 -0.00025 -2.24742 D32 2.07791 0.00001 -0.00040 0.00017 -0.00023 2.07768 D33 -2.24717 -0.00001 -0.00031 0.00006 -0.00025 -2.24742 D34 -1.05639 -0.00001 0.00018 -0.00033 -0.00015 -1.05653 D35 3.11913 -0.00001 0.00009 -0.00034 -0.00024 3.11889 D36 -0.04012 -0.00001 -0.00009 -0.00044 -0.00053 -0.04065 D37 2.10619 0.00000 0.00013 0.00004 0.00018 2.10637 D38 -0.00147 0.00000 0.00005 0.00003 0.00008 -0.00139 D39 3.12246 0.00000 -0.00013 -0.00007 -0.00021 3.12226 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 0.001411 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-4.927345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5394 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0876 -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(7,9) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.072 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0736 -DE/DX = 0.0 ! ! R12 R(9,16) 3.1578 -DE/DX = 0.0 ! ! R13 R(10,14) 3.1578 -DE/DX = 0.0 ! ! R14 R(10,16) 3.134 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R18 R(14,16) 1.072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0249 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9865 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.3296 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4045 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.1664 -DE/DX = 0.0 ! ! A6 A(4,1,12) 116.4147 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4045 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.9865 -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) 109.1664 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.3296 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9911 -DE/DX = 0.0 ! ! A14 A(4,7,9) 127.1154 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8839 -DE/DX = 0.0 ! ! A16 A(7,9,10) 122.5751 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.1784 -DE/DX = 0.0 ! ! A18 A(7,9,16) 66.4638 -DE/DX = 0.0 ! ! A19 A(10,9,11) 116.2393 -DE/DX = 0.0 ! ! A20 A(11,9,16) 127.4383 -DE/DX = 0.0 ! ! A21 A(9,10,14) 100.4841 -DE/DX = 0.0 ! ! A22 A(1,12,13) 113.9911 -DE/DX = 0.0 ! ! A23 A(1,12,14) 127.1154 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.8839 -DE/DX = 0.0 ! ! A25 A(10,14,12) 66.4638 -DE/DX = 0.0 ! ! A26 A(10,14,15) 127.4383 -DE/DX = 0.0 ! ! A27 A(12,14,15) 121.1784 -DE/DX = 0.0 ! ! A28 A(12,14,16) 122.5751 -DE/DX = 0.0 ! ! A29 A(15,14,16) 116.2393 -DE/DX = 0.0 ! ! A30 A(9,16,14) 100.4841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.2171 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -42.7487 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -163.4757 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -172.8171 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.2171 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -48.5099 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -48.5099 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -163.4757 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 75.7974 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 56.1905 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -122.6571 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -58.304 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 122.8483 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 177.2669 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -1.5807 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 177.2669 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -1.5807 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -58.304 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 122.8483 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.1905 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -122.6571 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -2.2986 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 178.7131 -DE/DX = 0.0 ! ! D24 D(4,7,9,16) -60.5265 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 178.9038 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -0.0845 -DE/DX = 0.0 ! ! D27 D(8,7,9,16) 120.6759 -DE/DX = 0.0 ! ! D28 D(7,9,10,14) -47.8456 -DE/DX = 0.0 ! ! D29 D(11,9,10,14) 131.1894 -DE/DX = 0.0 ! ! D30 D(7,9,16,14) 119.0554 -DE/DX = 0.0 ! ! D31 D(11,9,16,14) -128.7531 -DE/DX = 0.0 ! ! D32 D(9,10,14,12) 119.0554 -DE/DX = 0.0 ! ! D33 D(9,10,14,15) -128.7531 -DE/DX = 0.0 ! ! D34 D(1,12,14,10) -60.5265 -DE/DX = 0.0 ! ! D35 D(1,12,14,15) 178.7131 -DE/DX = 0.0 ! ! D36 D(1,12,14,16) -2.2986 -DE/DX = 0.0 ! ! D37 D(13,12,14,10) 120.6759 -DE/DX = 0.0 ! ! D38 D(13,12,14,15) -0.0845 -DE/DX = 0.0 ! ! D39 D(13,12,14,16) 178.9038 -DE/DX = 0.0 ! ! D40 D(12,14,16,9) -47.8456 -DE/DX = 0.0 ! ! D41 D(15,14,16,9) 131.1894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299124 0.015249 -1.166826 2 1 0 -0.543563 -0.137887 -2.215518 3 1 0 -1.178625 0.467444 -0.716776 4 6 0 -0.050805 -1.364154 -0.530283 5 1 0 0.896057 -1.760787 -0.886207 6 1 0 -0.817197 -2.044789 -0.894062 7 6 0 -0.077028 -1.422496 0.983166 8 1 0 0.054819 -2.412889 1.385622 9 6 0 -0.260293 -0.418259 1.813406 10 1 0 -0.380464 0.592936 1.478480 11 1 0 -0.281211 -0.572075 2.875696 12 6 0 0.850415 1.000145 -1.110623 13 1 0 0.651019 1.934821 -1.607468 14 6 0 2.027480 0.815632 -0.552188 15 1 0 2.784220 1.576382 -0.586287 16 1 0 2.283023 -0.083903 -0.028103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087638 0.000000 3 H 1.086530 1.736651 0.000000 4 C 1.539351 2.141624 2.159053 0.000000 5 H 2.159053 2.544283 3.049267 1.086530 0.000000 6 H 2.141624 2.336107 2.544283 1.087638 1.736651 7 C 2.595940 3.478427 2.770414 1.514800 2.134454 8 H 3.540638 4.301383 3.773298 2.186709 2.508810 9 C 3.011846 4.048589 2.833659 2.536036 3.229154 10 H 2.708870 3.769127 2.339221 2.823828 3.572291 11 H 4.085004 5.116425 3.846012 3.504451 4.117149 12 C 1.514800 2.111654 2.134454 2.595940 2.770414 13 H 2.186709 2.468374 2.508810 3.540638 3.773298 14 C 2.536036 3.207199 3.229154 3.011846 2.833659 15 H 3.504451 4.082554 4.117149 4.085004 3.846012 16 H 2.823828 3.574532 3.572291 2.708870 2.339221 6 7 8 9 10 6 H 0.000000 7 C 2.111654 0.000000 8 H 2.468374 1.077140 0.000000 9 C 3.207199 1.315818 2.064181 0.000000 10 H 3.574532 2.097469 3.038598 1.071976 0.000000 11 H 4.082554 2.084845 2.392036 1.073572 1.821899 12 C 3.478427 3.333661 4.302675 3.434456 2.895572 13 H 4.301383 4.302675 5.311932 4.250865 3.519614 14 C 4.048589 3.434456 4.250865 3.514602 3.157753 15 H 5.116425 4.432065 5.220377 4.359608 3.904569 16 H 3.769127 2.895572 3.519614 3.157753 3.134017 11 12 13 14 15 11 H 0.000000 12 C 4.432065 0.000000 13 H 5.220377 1.077140 0.000000 14 C 4.359608 1.315818 2.064181 0.000000 15 H 5.098830 2.084845 2.392036 1.073572 0.000000 16 H 3.904569 2.097469 3.038598 1.071976 1.821899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.574117 1.021805 0.512631 2 1 0 1.075752 1.985136 0.455089 3 1 0 0.162161 0.957610 1.515985 4 6 0 -0.574117 1.021805 -0.512631 5 1 0 -0.162161 0.957610 -1.515985 6 1 0 -1.075752 1.985136 -0.455089 7 6 0 -1.631817 -0.048726 -0.339850 8 1 0 -2.440042 0.015649 -1.048976 9 6 0 -1.661217 -0.995827 0.573118 10 1 0 -0.880475 -1.124837 1.296256 11 1 0 -2.472736 -1.697073 0.620560 12 6 0 1.631817 -0.048726 0.339850 13 1 0 2.440042 0.015649 1.048976 14 6 0 1.661217 -0.995827 -0.573118 15 1 0 2.472736 -1.697073 -0.620560 16 1 0 0.880475 -1.124837 -1.296256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950409 2.5954628 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 2.04418 2.26753 Alpha virt. eigenvalues -- 2.65517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429604 0.390255 0.382923 0.257378 -0.042159 -0.041968 2 H 0.390255 0.506711 -0.028480 -0.041968 -0.001061 -0.003292 3 H 0.382923 -0.028480 0.509662 -0.042159 0.003377 -0.001061 4 C 0.257378 -0.041968 -0.042159 5.429604 0.382923 0.390255 5 H -0.042159 -0.001061 0.003377 0.382923 0.509662 -0.028480 6 H -0.041968 -0.003292 -0.001061 0.390255 -0.028480 0.506711 7 C -0.072107 0.003272 -0.002280 0.268248 -0.048620 -0.050670 8 H 0.002273 -0.000028 0.000023 -0.042432 -0.000362 -0.000819 9 C -0.003162 -0.000034 0.002146 -0.069807 0.000874 0.001056 10 H -0.001313 0.000093 0.000040 -0.002901 0.000042 0.000025 11 H 0.000014 0.000000 -0.000044 0.002537 -0.000053 -0.000058 12 C 0.268248 -0.050670 -0.048620 -0.072107 -0.002280 0.003272 13 H -0.042432 -0.000819 -0.000362 0.002273 0.000023 -0.000028 14 C -0.069807 0.001056 0.000874 -0.003162 0.002146 -0.000034 15 H 0.002537 -0.000058 -0.000053 0.000014 -0.000044 0.000000 16 H -0.002901 0.000025 0.000042 -0.001313 0.000040 0.000093 7 8 9 10 11 12 1 C -0.072107 0.002273 -0.003162 -0.001313 0.000014 0.268248 2 H 0.003272 -0.000028 -0.000034 0.000093 0.000000 -0.050670 3 H -0.002280 0.000023 0.002146 0.000040 -0.000044 -0.048620 4 C 0.268248 -0.042432 -0.069807 -0.002901 0.002537 -0.072107 5 H -0.048620 -0.000362 0.000874 0.000042 -0.000053 -0.002280 6 H -0.050670 -0.000819 0.001056 0.000025 -0.000058 0.003272 7 C 5.255803 0.403809 0.548328 -0.049609 -0.052350 0.003944 8 H 0.403809 0.465894 -0.044971 0.002265 -0.002728 -0.000068 9 C 0.548328 -0.044971 5.202755 0.396638 0.396998 -0.001524 10 H -0.049609 0.002265 0.396638 0.455111 -0.021488 0.001303 11 H -0.052350 -0.002728 0.396998 -0.021488 0.468749 0.000007 12 C 0.003944 -0.000068 -0.001524 0.001303 0.000007 5.255803 13 H -0.000068 0.000000 0.000024 0.000027 0.000000 0.403809 14 C -0.001524 0.000024 -0.002580 0.001265 0.000034 0.548328 15 H 0.000007 0.000000 0.000034 0.000010 0.000000 -0.052350 16 H 0.001303 0.000027 0.001265 0.000022 0.000010 -0.049609 13 14 15 16 1 C -0.042432 -0.069807 0.002537 -0.002901 2 H -0.000819 0.001056 -0.000058 0.000025 3 H -0.000362 0.000874 -0.000053 0.000042 4 C 0.002273 -0.003162 0.000014 -0.001313 5 H 0.000023 0.002146 -0.000044 0.000040 6 H -0.000028 -0.000034 0.000000 0.000093 7 C -0.000068 -0.001524 0.000007 0.001303 8 H 0.000000 0.000024 0.000000 0.000027 9 C 0.000024 -0.002580 0.000034 0.001265 10 H 0.000027 0.001265 0.000010 0.000022 11 H 0.000000 0.000034 0.000000 0.000010 12 C 0.403809 0.548328 -0.052350 -0.049609 13 H 0.465894 -0.044971 -0.002728 0.002265 14 C -0.044971 5.202755 0.396998 0.396638 15 H -0.002728 0.396998 0.468749 -0.021488 16 H 0.002265 0.396638 -0.021488 0.455111 Mulliken atomic charges: 1 1 C -0.457385 2 H 0.224998 3 H 0.223972 4 C -0.457385 5 H 0.223972 6 H 0.224998 7 C -0.207485 8 H 0.217095 9 C -0.428038 10 H 0.218471 11 H 0.208371 12 C -0.207485 13 H 0.217095 14 C -0.428038 15 H 0.208371 16 H 0.218471 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 -0.001196 10 H 0.000000 11 H 0.000000 12 C 0.009610 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= -515.9397 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= 2.237572464549D+02 E-N=-9.857720425962D+02 KE= 2.312698377262D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|16-Mar-2011|0||# opt hf/3-21g geom=connectivity||1_5_cyclohexadiene_planar_gauche(1)||0,1|C,-0.2991 242296,0.015248799,-1.1668257475|H,-0.5435625654,-0.1378873843,-2.2155 175843|H,-1.1786253499,0.4674442089,-0.7167756853|C,-0.0508052304,-1.3 641539531,-0.5302831825|H,0.896057052,-1.7607873227,-0.886206989|H,-0. 8171971086,-2.0447888044,-0.8940620265|C,-0.07702836,-1.4224964059,0.9 831662065|H,0.054818721,-2.4128888649,1.385622095|C,-0.2602925281,-0.4 182592883,1.8134060317|H,-0.3804640427,0.5929357547,1.478479651|H,-0.2 812107274,-0.5720745014,2.8756964928|C,0.8504152738,1.0001451238,-1.11 062337|H,0.65101929,1.9348206588,-1.6074679174|C,2.0274801233,0.815632 4667,-0.5521884759|H,2.7842203699,1.5763815544,-0.5862874477|H,2.28302 2692,-0.0839033811,-0.0281030408||Version=IA32W-G03RevE.01|State=1-A|H F=-231.6877161|RMSD=9.485e-009|RMSF=1.686e-005|Thermal=0.|Dipole=-0.09 39904,-0.0775268,-0.1313363|PG=C01 [X(C6H10)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 16 17:05:34 2011.