Entering Link 1 = C:\G09W\l1.exe PID= 5108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 09-Mar-2013 ****************************************** %chk=rl_gauche15hexadieneopt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- 15hexadiene optimization gauche ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.00974 -1.07024 3.17579 C -0.66864 -0.73747 2.03927 H 0.94303 -1.55397 3.11972 H -0.44226 -0.84924 4.12919 H -1.62141 -0.25374 2.09534 C -0.04614 -1.05555 0.66708 C 1.48936 -1.02069 0.77948 H -0.36803 -0.32756 -0.04799 H -0.35859 -2.02876 0.35063 H 1.92188 -1.24169 -0.17393 H 1.80182 -0.04749 1.09592 C 1.95264 -2.06846 1.80863 C 1.14937 -2.3973 2.84939 H 2.90876 -2.53681 1.70196 H 1.47126 -3.12529 3.56446 H 0.19325 -1.92894 2.95606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 0.9093 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.54 estimate D2E/DX2 ! ! R7 R(3,13) 0.9093 estimate D2E/DX2 ! ! R8 R(3,16) 0.8541 estimate D2E/DX2 ! ! R9 R(6,7) 1.54 estimate D2E/DX2 ! ! R10 R(6,8) 1.07 estimate D2E/DX2 ! ! R11 R(6,9) 1.07 estimate D2E/DX2 ! ! R12 R(7,10) 1.07 estimate D2E/DX2 ! ! R13 R(7,11) 1.07 estimate D2E/DX2 ! ! R14 R(7,12) 1.54 estimate D2E/DX2 ! ! R15 R(12,13) 1.3552 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! R17 R(13,15) 1.07 estimate D2E/DX2 ! ! R18 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,16) 97.9188 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(4,1,16) 120.0387 estimate D2E/DX2 ! ! A6 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A8 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A9 A(1,3,13) 129.5618 estimate D2E/DX2 ! ! A10 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A18 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A20 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A21 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A22 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(3,13,12) 97.9187 estimate D2E/DX2 ! ! A26 A(3,13,15) 120.0388 estimate D2E/DX2 ! ! A27 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A28 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A29 A(15,13,16) 120.0 estimate D2E/DX2 ! ! A30 A(1,16,13) 129.5619 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0002 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9999 estimate D2E/DX2 ! ! D5 D(16,1,2,5) 131.5979 estimate D2E/DX2 ! ! D6 D(16,1,2,6) -48.4021 estimate D2E/DX2 ! ! D7 D(2,1,3,13) -69.8754 estimate D2E/DX2 ! ! D8 D(4,1,3,13) 110.1247 estimate D2E/DX2 ! ! D9 D(2,1,16,13) 119.0338 estimate D2E/DX2 ! ! D10 D(4,1,16,13) -109.3936 estimate D2E/DX2 ! ! D11 D(1,2,6,7) -30.0 estimate D2E/DX2 ! ! D12 D(1,2,6,8) -150.0 estimate D2E/DX2 ! ! D13 D(1,2,6,9) 90.0 estimate D2E/DX2 ! ! D14 D(5,2,6,7) 150.0 estimate D2E/DX2 ! ! D15 D(5,2,6,8) 30.0 estimate D2E/DX2 ! ! D16 D(5,2,6,9) -90.0 estimate D2E/DX2 ! ! D17 D(1,3,13,12) 119.0338 estimate D2E/DX2 ! ! D18 D(1,3,13,15) -109.3935 estimate D2E/DX2 ! ! D19 D(2,6,7,10) 180.0 estimate D2E/DX2 ! ! D20 D(2,6,7,11) -60.0 estimate D2E/DX2 ! ! D21 D(2,6,7,12) 60.0 estimate D2E/DX2 ! ! D22 D(8,6,7,10) -60.0 estimate D2E/DX2 ! ! D23 D(8,6,7,11) 60.0 estimate D2E/DX2 ! ! D24 D(8,6,7,12) 180.0 estimate D2E/DX2 ! ! D25 D(9,6,7,10) 60.0 estimate D2E/DX2 ! ! D26 D(9,6,7,11) 180.0 estimate D2E/DX2 ! ! D27 D(9,6,7,12) -60.0 estimate D2E/DX2 ! ! D28 D(6,7,12,13) -30.0 estimate D2E/DX2 ! ! D29 D(6,7,12,14) 150.0 estimate D2E/DX2 ! ! D30 D(10,7,12,13) -150.0 estimate D2E/DX2 ! ! D31 D(10,7,12,14) 30.0 estimate D2E/DX2 ! ! D32 D(11,7,12,13) 90.0 estimate D2E/DX2 ! ! D33 D(11,7,12,14) -90.0 estimate D2E/DX2 ! ! D34 D(7,12,13,3) -48.4021 estimate D2E/DX2 ! ! D35 D(7,12,13,15) 180.0 estimate D2E/DX2 ! ! D36 D(7,12,13,16) 0.0001 estimate D2E/DX2 ! ! D37 D(14,12,13,3) 131.5979 estimate D2E/DX2 ! ! D38 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D39 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! ! D40 D(12,13,16,1) -69.8753 estimate D2E/DX2 ! ! D41 D(15,13,16,1) 110.1248 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009735 -1.070236 3.175787 2 6 0 -0.668644 -0.737473 2.039269 3 1 0 0.943030 -1.553966 3.119721 4 1 0 -0.442257 -0.849237 4.129194 5 1 0 -1.621408 -0.253740 2.095335 6 6 0 -0.046137 -1.055548 0.667076 7 6 0 1.489360 -1.020694 0.779479 8 1 0 -0.368029 -0.327557 -0.047986 9 1 0 -0.358595 -2.028756 0.350633 10 1 0 1.921881 -1.241695 -0.173928 11 1 0 1.801818 -0.047486 1.095921 12 6 0 1.952644 -2.068458 1.808633 13 6 0 1.149370 -2.397297 2.849393 14 1 0 2.908764 -2.536814 1.701962 15 1 0 1.471262 -3.125289 3.564455 16 1 0 0.193250 -1.928942 2.956064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 C 2.827019 2.514809 2.461623 3.870547 3.463607 8 H 3.327561 2.148263 3.641061 4.210285 2.483995 9 H 3.003658 2.148263 3.096369 3.959266 2.790944 10 H 3.870547 3.444314 3.450186 4.925448 4.322095 11 H 2.941697 2.732978 2.665101 3.857385 3.572092 12 C 2.591620 2.948875 1.732909 3.550642 4.018613 13 C 1.791968 2.591620 0.909319 2.562744 3.583385 14 H 3.583385 4.018613 2.615366 4.468637 5.088185 15 H 2.562744 3.550642 1.716355 3.026697 4.468637 16 H 0.909318 1.732909 0.854143 1.716353 2.615366 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 3.024610 1.747303 12 C 2.514809 1.540000 3.444314 2.732978 2.148263 13 C 2.827019 2.509019 3.870547 2.941697 3.327561 14 H 3.463607 2.272510 4.322095 3.572092 2.483995 15 H 3.870547 3.490808 4.925447 3.857384 4.210284 16 H 2.461623 2.691159 3.450187 2.665101 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959267 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828513 -1.180886 -0.341108 2 6 0 1.474430 -0.040809 0.004698 3 1 0 -0.241098 -1.207384 -0.352508 4 1 0 1.388139 -2.054538 -0.602740 5 1 0 2.544041 -0.014311 0.016095 6 6 0 0.668987 1.216595 0.381255 7 6 0 -0.668988 1.216595 -0.381255 8 1 0 1.228613 2.090247 0.119621 9 1 0 0.479368 1.216595 1.434320 10 1 0 -1.228614 2.090246 -0.119621 11 1 0 -0.479369 1.216595 -1.434320 12 6 0 -1.474430 -0.040810 -0.004698 13 6 0 -0.828512 -1.180887 0.341108 14 1 0 -2.544041 -0.014313 -0.016095 15 1 0 -1.388137 -2.054538 0.602742 16 1 0 0.241099 -1.207384 0.352507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373041 2.6292970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.2857488952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.009842106 A.U. after 16 cycles Convg = 0.5434D-08 -V/T = 1.9921 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63375 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.670519 0.526016 0.656747 0.337461 -0.041535 -0.131917 2 C 0.526016 5.484746 -0.005553 -0.028927 0.412172 0.309623 3 H 0.656747 -0.005553 0.989371 -0.033573 0.002209 -0.013654 4 H 0.337461 -0.028927 -0.033573 0.400724 -0.003486 0.002787 5 H -0.041535 0.412172 0.002209 -0.003486 0.422575 -0.025382 6 C -0.131917 0.309623 -0.013654 0.002787 -0.025382 5.473726 7 C 0.030684 -0.103940 0.020808 -0.000568 0.002461 0.210389 8 H 0.004917 -0.040888 0.000388 -0.000079 -0.000976 0.377190 9 H -0.004262 -0.057976 -0.000915 0.000050 0.000319 0.391505 10 H -0.001362 0.004551 -0.000690 0.000008 -0.000044 -0.033481 11 H 0.011675 -0.007446 0.004336 -0.000124 0.000196 -0.054040 12 C -0.108052 0.023438 -0.146138 0.002212 -0.000165 -0.103940 13 C -0.797747 -0.108052 -0.481881 0.025017 -0.000621 0.030684 14 H -0.000621 -0.000165 -0.002574 0.000002 0.000000 0.002461 15 H 0.025017 0.002212 0.021145 -0.001514 0.000002 -0.000568 16 H -0.481882 -0.146138 -0.459110 0.021145 -0.002574 0.020808 7 8 9 10 11 12 1 C 0.030684 0.004917 -0.004262 -0.001362 0.011675 -0.108052 2 C -0.103940 -0.040888 -0.057976 0.004551 -0.007446 0.023438 3 H 0.020808 0.000388 -0.000915 -0.000690 0.004336 -0.146138 4 H -0.000568 -0.000079 0.000050 0.000008 -0.000124 0.002212 5 H 0.002461 -0.000976 0.000319 -0.000044 0.000196 -0.000165 6 C 0.210389 0.377190 0.391505 -0.033481 -0.054040 -0.103940 7 C 5.473726 -0.033481 -0.054040 0.377190 0.391505 0.309623 8 H -0.033481 0.502183 -0.025563 -0.003746 0.000467 0.004551 9 H -0.054040 -0.025563 0.503204 0.000467 0.002980 -0.007446 10 H 0.377190 -0.003746 0.000467 0.502183 -0.025563 -0.040888 11 H 0.391505 0.000467 0.002980 -0.025563 0.503204 -0.057976 12 C 0.309623 0.004551 -0.007446 -0.040888 -0.057976 5.484745 13 C -0.131917 -0.001362 0.011675 0.004917 -0.004262 0.526016 14 H -0.025382 -0.000044 0.000196 -0.000976 0.000319 0.412172 15 H 0.002787 0.000008 -0.000124 -0.000079 0.000050 -0.028927 16 H -0.013654 -0.000690 0.004336 0.000388 -0.000915 -0.005553 13 14 15 16 1 C -0.797747 -0.000621 0.025017 -0.481882 2 C -0.108052 -0.000165 0.002212 -0.146138 3 H -0.481881 -0.002574 0.021145 -0.459110 4 H 0.025017 0.000002 -0.001514 0.021145 5 H -0.000621 0.000000 0.000002 -0.002574 6 C 0.030684 0.002461 -0.000568 0.020808 7 C -0.131917 -0.025382 0.002787 -0.013654 8 H -0.001362 -0.000044 0.000008 -0.000690 9 H 0.011675 0.000196 -0.000124 0.004336 10 H 0.004917 -0.000976 -0.000079 0.000388 11 H -0.004262 0.000319 0.000050 -0.000915 12 C 0.526016 0.412172 -0.028927 -0.005553 13 C 6.670518 -0.041535 0.337461 0.656747 14 H -0.041535 0.422575 -0.003486 0.002209 15 H 0.337461 -0.003486 0.400724 -0.033573 16 H 0.656747 0.002209 -0.033573 0.989373 Mulliken atomic charges: 1 1 C -0.695658 2 C -0.263673 3 H 0.449083 4 H 0.278866 5 H 0.234849 6 C -0.456190 7 C -0.456190 8 H 0.217125 9 H 0.235596 10 H 0.217125 11 H 0.235596 12 C -0.263672 13 C -0.695657 14 H 0.234849 15 H 0.278866 16 H 0.449084 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032292 2 C -0.028823 6 C -0.003469 7 C -0.003469 12 C -0.028823 13 C 0.032292 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6319 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1373 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2873 YYYY= -294.5709 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857488952D+02 E-N=-1.024390525737D+03 KE= 2.328571833503D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.174174068 0.440473884 0.102705444 2 6 0.005243322 0.028666798 -0.029584179 3 1 0.070455988 0.403462093 0.156980899 4 1 0.003184333 -0.011961839 0.007293754 5 1 -0.005262681 -0.009706447 0.001175343 6 6 -0.010273596 0.021240188 0.029582237 7 6 0.007394716 -0.034433582 0.013836321 8 1 -0.008271843 0.004886995 -0.008924923 9 1 -0.001708353 -0.011869157 -0.004336055 10 1 0.009464248 0.000577530 -0.009058413 11 1 0.001782856 0.012210573 0.003212449 12 6 -0.000570986 -0.007253658 -0.040884622 13 6 0.176542499 -0.429617019 -0.138431334 14 1 0.004721733 0.007227387 0.006982992 15 1 -0.004480169 0.006023076 0.012250627 16 1 -0.074048000 -0.419926821 -0.102800539 ------------------------------------------------------------------- Cartesian Forces: Max 0.440473884 RMS 0.134026037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.395524449 RMS 0.064231872 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.01142 0.01267 0.01460 0.01859 Eigenvalues --- 0.03256 0.03259 0.03846 0.04097 0.04225 Eigenvalues --- 0.05469 0.05494 0.06253 0.08540 0.08672 Eigenvalues --- 0.08722 0.11081 0.12301 0.13454 0.14691 Eigenvalues --- 0.16000 0.16000 0.17771 0.18254 0.19044 Eigenvalues --- 0.25099 0.26898 0.27725 0.27970 0.35218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48405 0.51060 Eigenvalues --- 0.52311 0.63743 RFO step: Lambda=-3.77424671D-01 EMin= 5.75365813D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.03110695 RMS(Int)= 0.00099301 Iteration 2 RMS(Cart)= 0.00061704 RMS(Int)= 0.00052092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00052092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R2 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 R3 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R4 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R5 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R6 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R7 1.71836 0.39552 0.00000 0.19273 0.19220 1.91056 R8 1.61410 0.13864 0.00000 0.08382 0.08727 1.70137 R9 2.91018 0.02425 0.00000 0.01668 0.01683 2.92701 R10 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R11 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R12 2.02201 0.01178 0.00000 0.00772 0.00772 2.02973 R13 2.02201 0.01258 0.00000 0.00824 0.00824 2.03025 R14 2.91018 0.01797 0.00000 0.00217 0.00213 2.91231 R15 2.56096 0.01397 0.00000 0.00823 0.00815 2.56911 R16 2.02201 0.00036 0.00000 0.00024 0.00024 2.02224 R17 2.02201 0.00274 0.00000 0.00180 0.00180 2.02380 R18 2.02201 0.05918 0.00000 0.04939 0.04851 2.07051 A1 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A2 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A3 1.70901 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A4 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A5 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A6 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A7 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A8 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A9 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25958 A10 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A11 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A12 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A13 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A14 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A15 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A16 1.91063 0.01788 0.00000 0.00948 0.00928 1.91991 A17 1.91063 -0.03266 0.00000 -0.01808 -0.01802 1.89262 A18 1.91063 0.03045 0.00000 0.01994 0.02031 1.93095 A19 1.91063 0.00266 0.00000 0.00023 0.00030 1.91093 A20 1.91063 -0.03134 0.00000 -0.01592 -0.01597 1.89467 A21 1.91063 0.01301 0.00000 0.00434 0.00414 1.91477 A22 2.09440 0.00757 0.00000 0.00199 0.00185 2.09625 A23 2.09440 -0.00263 0.00000 0.00006 0.00012 2.09452 A24 2.09440 -0.00494 0.00000 -0.00205 -0.00199 2.09240 A25 1.70900 -0.02278 0.00000 -0.00791 -0.00744 1.70157 A26 2.09507 0.00719 0.00000 -0.00268 -0.00250 2.09257 A27 2.09440 0.02514 0.00000 0.01537 0.01538 2.10977 A28 2.09440 -0.02149 0.00000 -0.00938 -0.00952 2.08488 A29 2.09440 -0.00365 0.00000 -0.00599 -0.00586 2.08853 A30 2.26128 -0.00038 0.00000 -0.00308 -0.00170 2.25959 D1 -3.14159 0.01381 0.00000 0.00818 0.00743 -3.13416 D2 0.00000 0.01689 0.00000 0.01467 0.01405 0.01406 D3 0.00000 0.01475 0.00000 0.00698 0.00689 0.00689 D4 -3.14159 0.01783 0.00000 0.01347 0.01351 -3.12808 D5 2.29682 0.02161 0.00000 0.00702 0.00757 2.30439 D6 -0.84478 0.02469 0.00000 0.01350 0.01419 -0.83058 D7 -1.21956 0.01386 0.00000 0.00467 0.00504 -1.21452 D8 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 D9 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06131 D10 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91315 D11 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D12 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D13 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D14 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D15 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D16 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 D17 2.07753 -0.02209 0.00000 -0.01588 -0.01622 2.06132 D18 -1.90928 -0.00355 0.00000 -0.00409 -0.00388 -1.91315 D19 3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D20 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D21 1.04720 0.03142 0.00000 0.01446 0.01401 1.06120 D22 -1.04720 0.01385 0.00000 0.01151 0.01162 -1.03558 D23 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D24 3.14159 0.02264 0.00000 0.01298 0.01281 -3.12878 D25 1.04720 0.00805 0.00000 0.00653 0.00656 1.05376 D26 3.14159 0.00226 0.00000 0.00156 0.00150 -3.14009 D27 -1.04720 0.01684 0.00000 0.00801 0.00775 -1.03945 D28 -0.52360 0.03167 0.00000 0.01683 0.01645 -0.50715 D29 2.61799 0.03475 0.00000 0.02332 0.02308 2.64107 D30 -2.61799 0.01032 0.00000 0.00276 0.00257 -2.61543 D31 0.52360 0.01340 0.00000 0.00924 0.00920 0.53280 D32 1.57080 0.01829 0.00000 0.00956 0.00942 1.58022 D33 -1.57080 0.02136 0.00000 0.01605 0.01605 -1.55474 D34 -0.84478 0.02469 0.00000 0.01350 0.01419 -0.83058 D35 3.14159 0.01783 0.00000 0.01347 0.01351 -3.12808 D36 0.00000 0.01689 0.00000 0.01467 0.01405 0.01405 D37 2.29682 0.02161 0.00000 0.00702 0.00757 2.30439 D38 0.00000 0.01475 0.00000 0.00698 0.00689 0.00689 D39 -3.14159 0.01381 0.00000 0.00818 0.00743 -3.13416 D40 -1.21955 0.01386 0.00000 0.00467 0.00504 -1.21452 D41 1.92204 0.01292 0.00000 0.00587 0.00557 1.92761 Item Value Threshold Converged? Maximum Force 0.395524 0.000450 NO RMS Force 0.064232 0.000300 NO Maximum Displacement 0.096276 0.001800 NO RMS Displacement 0.031395 0.001200 NO Predicted change in Energy=-1.579134D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045250 -1.028126 3.190032 2 6 0 -0.692010 -0.712686 2.036570 3 1 0 0.938647 -1.507862 3.142179 4 1 0 -0.484489 -0.813476 4.142886 5 1 0 -1.650215 -0.237804 2.075249 6 6 0 -0.051320 -1.045827 0.675095 7 6 0 1.493889 -1.033413 0.781323 8 1 0 -0.376089 -0.316256 -0.043174 9 1 0 -0.362289 -2.024096 0.358013 10 1 0 1.929710 -1.254055 -0.175252 11 1 0 1.804761 -0.055587 1.099864 12 6 0 1.977059 -2.088434 1.795501 13 6 0 1.184424 -2.441514 2.842086 14 1 0 2.940354 -2.539995 1.680072 15 1 0 1.512813 -3.164168 3.561021 16 1 0 0.196576 -1.979890 2.949543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359513 0.000000 3 H 1.095668 2.124551 0.000000 4 H 1.070951 2.118912 1.873206 0.000000 5 H 2.107905 1.070125 3.074670 2.442425 0.000000 6 C 2.515007 1.541130 2.698151 3.502456 2.273719 7 C 2.858471 2.540997 2.471242 3.906719 3.491795 8 H 3.327136 2.140630 3.646222 4.216880 2.473311 9 H 3.018742 2.155474 3.116170 3.975651 2.792578 10 H 3.908535 3.472557 3.471596 4.966768 4.348952 11 H 2.955872 2.746464 2.651473 3.882659 3.594641 12 C 2.675576 3.012429 1.796916 3.632486 4.081692 13 C 1.905474 2.675576 1.011024 2.669806 3.671452 14 H 3.671452 4.081692 2.685123 4.558055 5.150686 15 H 2.669806 3.632486 1.802344 3.139034 4.558055 16 H 1.011023 1.796916 0.900327 1.802342 2.685124 6 7 8 9 10 6 C 0.000000 7 C 1.548906 0.000000 8 H 1.074085 2.165855 0.000000 9 H 1.074362 2.146169 1.754383 0.000000 10 H 2.165855 1.074085 2.492714 2.476003 0.000000 11 H 2.146169 1.074362 2.476003 3.020179 1.754383 12 C 2.540997 1.541130 3.472557 2.746464 2.140630 13 C 2.858471 2.515007 3.908536 2.955872 3.327136 14 H 3.491795 2.273719 4.348952 3.594641 2.473311 15 H 3.906719 3.502456 4.966767 3.882658 4.216880 16 H 2.471243 2.698151 3.471596 2.651474 3.646222 11 12 13 14 15 11 H 0.000000 12 C 2.155474 0.000000 13 C 3.018742 1.359513 0.000000 14 H 2.792578 1.070125 2.107905 0.000000 15 H 3.975652 2.118912 1.070951 2.442425 0.000000 16 H 3.116170 2.124551 1.095668 3.074670 1.873206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885069 -1.184409 -0.352647 2 6 0 1.506136 -0.032410 0.015389 3 1 0 -0.209190 -1.215619 -0.398607 4 1 0 1.451062 -2.059800 -0.598165 5 1 0 2.574734 0.007778 0.055991 6 6 0 0.673588 1.211541 0.382174 7 6 0 -0.673588 1.211541 -0.382174 8 1 0 1.239665 2.088530 0.128985 9 1 0 0.466190 1.210777 1.436328 10 1 0 -1.239664 2.088530 -0.128984 11 1 0 -0.466190 1.210777 -1.436328 12 6 0 -1.506136 -0.032410 -0.015389 13 6 0 -0.885070 -1.184409 0.352647 14 1 0 -2.574734 0.007779 -0.055991 15 1 0 -1.451062 -2.059799 0.598166 16 1 0 0.209190 -1.215619 0.398605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8625701 4.3158662 2.5580692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.0058654772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.171698514 A.U. after 14 cycles Convg = 0.8047D-08 -V/T = 1.9940 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.156020484 0.357707987 0.063871190 2 6 0.018583337 0.012935968 0.002496386 3 1 0.026954396 0.276650344 0.103747134 4 1 -0.005461247 -0.004261248 0.004890197 5 1 -0.007942769 -0.011255819 -0.002943666 6 6 -0.003654845 0.015645060 0.023602184 7 6 0.001346540 -0.026223642 0.011211296 8 1 -0.004180527 0.002373438 -0.007659228 9 1 -0.004107676 -0.008398979 -0.002111739 10 1 0.005160334 0.002116812 -0.007117846 11 1 0.004021491 0.008004000 0.003411571 12 6 -0.018260983 -0.011458304 -0.007359139 13 6 0.160189337 -0.338601697 -0.126747271 14 1 0.007821445 0.010699854 0.004773167 15 1 0.004669675 0.000633337 0.007049271 16 1 -0.029118024 -0.286567110 -0.071113506 ------------------------------------------------------------------- Cartesian Forces: Max 0.357707987 RMS 0.101279402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.294446063 RMS 0.048499811 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-01 DEPred=-1.58D-01 R= 1.02D+00 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2683D-01 Trust test= 1.02D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04185737 RMS(Int)= 0.02649749 Iteration 2 RMS(Cart)= 0.02340427 RMS(Int)= 0.00272065 Iteration 3 RMS(Cart)= 0.00069020 RMS(Int)= 0.00253526 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00253526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R2 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 R3 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R4 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R5 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R6 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R7 1.91056 0.29445 0.38439 0.00000 0.38098 2.29153 R8 1.70137 0.10008 0.17455 0.00000 0.19030 1.89167 R9 2.92701 0.01434 0.03366 0.00000 0.03478 2.96179 R10 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R11 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R12 2.02973 0.00800 0.01544 0.00000 0.01544 2.04517 R13 2.03025 0.00946 0.01649 0.00000 0.01649 2.04674 R14 2.91231 0.01205 0.00427 0.00000 0.00418 2.91649 R15 2.56911 -0.01517 0.01630 0.00000 0.01567 2.58478 R16 2.02224 0.00201 0.00047 0.00000 0.00047 2.02271 R17 2.02380 0.00574 0.00359 0.00000 0.00359 2.02740 R18 2.07051 0.05974 0.09701 0.00000 0.09386 2.16437 A1 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A2 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A3 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A4 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A5 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A6 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A7 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A8 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A9 2.25958 0.01764 -0.00339 0.00000 0.00363 2.26322 A10 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A11 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A12 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A13 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A14 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A15 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A16 1.91991 0.01231 0.01855 0.00000 0.01724 1.93715 A17 1.89262 -0.02306 -0.03603 0.00000 -0.03570 1.85692 A18 1.93095 0.02349 0.04063 0.00000 0.04299 1.97393 A19 1.91093 0.00188 0.00059 0.00000 0.00095 1.91188 A20 1.89467 -0.02356 -0.03193 0.00000 -0.03235 1.86232 A21 1.91477 0.00912 0.00828 0.00000 0.00712 1.92189 A22 2.09625 0.00682 0.00370 0.00000 0.00279 2.09903 A23 2.09452 -0.00674 0.00024 0.00000 0.00066 2.09518 A24 2.09240 -0.00009 -0.00399 0.00000 -0.00361 2.08879 A25 1.70157 -0.01521 -0.01488 0.00000 -0.01288 1.68869 A26 2.09257 0.01221 -0.00500 0.00000 -0.00411 2.08846 A27 2.10977 0.01470 0.03076 0.00000 0.03105 2.14082 A28 2.08488 -0.02096 -0.01904 0.00000 -0.02008 2.06480 A29 2.08853 0.00627 -0.01172 0.00000 -0.01097 2.07757 A30 2.25959 0.01764 -0.00339 0.00000 0.00363 2.26322 D1 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D2 0.01406 0.00243 0.02811 0.00000 0.02477 0.03883 D3 0.00689 0.01070 0.01378 0.00000 0.01322 0.02011 D4 -3.12808 0.01363 0.02703 0.00000 0.02719 -3.10089 D5 2.30439 0.02379 0.01514 0.00000 0.01779 2.32217 D6 -0.83058 0.02672 0.02839 0.00000 0.03176 -0.79882 D7 -1.21452 0.01728 0.01007 0.00000 0.01191 -1.20261 D8 1.92761 0.00622 0.01114 0.00000 0.00956 1.93717 D9 2.06131 -0.01783 -0.03243 0.00000 -0.03425 2.02706 D10 -1.91315 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 D11 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47662 D12 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D13 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D14 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D15 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D16 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 D17 2.06132 -0.01783 -0.03243 0.00000 -0.03425 2.02706 D18 -1.91315 -0.00308 -0.00775 0.00000 -0.00680 -1.91995 D19 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D20 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D21 1.06120 0.02504 0.02801 0.00000 0.02544 1.08664 D22 -1.03558 0.01220 0.02324 0.00000 0.02390 -1.01168 D23 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D24 -3.12878 0.01862 0.02562 0.00000 0.02467 -3.10411 D25 1.05376 0.00772 0.01312 0.00000 0.01326 1.06701 D26 -3.14009 0.00323 0.00300 0.00000 0.00262 -3.13748 D27 -1.03945 0.01414 0.01550 0.00000 0.01403 -1.02542 D28 -0.50715 0.02388 0.03290 0.00000 0.03053 -0.47662 D29 2.64107 0.02679 0.04616 0.00000 0.04458 2.68565 D30 -2.61543 0.00930 0.00514 0.00000 0.00402 -2.61140 D31 0.53280 0.01220 0.01840 0.00000 0.01807 0.55086 D32 1.58022 0.01584 0.01884 0.00000 0.01801 1.59823 D33 -1.55474 0.01874 0.03210 0.00000 0.03206 -1.52269 D34 -0.83058 0.02672 0.02839 0.00000 0.03176 -0.79882 D35 -3.12808 0.01363 0.02703 0.00000 0.02719 -3.10089 D36 0.01405 0.00243 0.02811 0.00000 0.02477 0.03883 D37 2.30439 0.02379 0.01514 0.00000 0.01779 2.32217 D38 0.00689 0.01070 0.01378 0.00000 0.01322 0.02011 D39 -3.13416 -0.00050 0.01486 0.00000 0.01080 -3.12336 D40 -1.21452 0.01728 0.01007 0.00000 0.01191 -1.20261 D41 1.92761 0.00622 0.01114 0.00000 0.00956 1.93717 Item Value Threshold Converged? Maximum Force 0.294446 0.000450 NO RMS Force 0.048500 0.000300 NO Maximum Displacement 0.186122 0.001800 NO RMS Displacement 0.062996 0.001200 NO Predicted change in Energy=-1.856070D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120187 -0.945620 3.216822 2 6 0 -0.739775 -0.662547 2.030707 3 1 0 0.922252 -1.419051 3.185549 4 1 0 -0.571995 -0.743599 4.168699 5 1 0 -1.707198 -0.204528 2.034204 6 6 0 -0.061529 -1.025569 0.692762 7 6 0 1.502624 -1.060425 0.785883 8 1 0 -0.390502 -0.292068 -0.031827 9 1 0 -0.370884 -2.013474 0.374299 10 1 0 1.943524 -1.280988 -0.177567 11 1 0 1.811708 -0.073761 1.108430 12 6 0 2.026993 -2.128638 1.768664 13 6 0 1.258552 -2.527727 2.827491 14 1 0 3.003066 -2.547017 1.634717 15 1 0 1.599064 -3.239797 3.554142 16 1 0 0.210859 -2.078381 2.938032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367805 0.000000 3 H 1.145335 2.160623 0.000000 4 H 1.072852 2.146096 1.911960 0.000000 5 H 2.113388 1.070374 3.116836 2.476965 0.000000 6 C 2.526007 1.543341 2.708623 3.524517 2.276357 7 C 2.925092 2.595429 2.494763 3.980938 3.548778 8 H 3.324744 2.124451 3.653070 4.228621 2.451496 9 H 3.046818 2.169049 3.150978 4.006308 2.795230 10 H 3.986635 3.529737 3.517472 5.050411 4.402099 11 H 2.989594 2.776208 2.629707 3.936492 3.640997 12 C 2.847293 3.142148 1.931717 3.799110 4.209144 13 C 2.134377 2.847293 1.212628 2.886668 3.849966 14 H 3.849966 4.209144 2.829695 4.738611 5.275740 15 H 2.886669 3.799110 1.977132 3.364845 4.738612 16 H 1.212627 1.931717 1.001030 1.977130 2.829695 6 7 8 9 10 6 C 0.000000 7 C 1.567310 0.000000 8 H 1.082255 2.200670 0.000000 9 H 1.083087 2.141900 1.768775 0.000000 10 H 2.200670 1.082255 2.539072 2.489493 0.000000 11 H 2.141900 1.083087 2.489493 3.010838 1.768775 12 C 2.595429 1.543341 3.529737 2.776208 2.124451 13 C 2.925092 2.526007 3.986635 2.989594 3.324744 14 H 3.548778 2.276357 4.402099 3.640997 2.451496 15 H 3.980938 3.524517 5.050411 3.936491 4.228621 16 H 2.494763 2.708623 3.517472 2.629708 3.653070 11 12 13 14 15 11 H 0.000000 12 C 2.169049 0.000000 13 C 3.046819 1.367805 0.000000 14 H 2.795229 1.070374 2.113388 0.000000 15 H 4.006308 2.146096 1.072852 2.476965 0.000000 16 H 3.150978 2.160623 1.145335 3.116836 1.911960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001121 -1.190599 -0.369657 2 6 0 1.570658 -0.015092 0.036177 3 1 0 -0.138022 -1.232104 -0.481109 4 1 0 1.577693 -2.069518 -0.584318 5 1 0 2.634593 0.053215 0.131450 6 6 0 0.684281 1.200098 0.381937 7 6 0 -0.684280 1.200098 -0.381936 8 1 0 1.261415 2.083997 0.143367 9 1 0 0.444788 1.197959 1.438211 10 1 0 -1.261414 2.083997 -0.143366 11 1 0 -0.444787 1.197960 -1.438211 12 6 0 -1.570658 -0.015091 -0.036177 13 6 0 -1.001122 -1.190598 0.369657 14 1 0 -2.634593 0.053216 -0.131451 15 1 0 -1.577694 -2.069516 0.584319 16 1 0 0.138022 -1.232105 0.481108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8526274 3.9066618 2.4170212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1785022418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.377155065 A.U. after 14 cycles Convg = 0.3395D-08 -V/T = 1.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.072432216 0.194399560 0.009333975 2 6 0.033573251 -0.004488253 0.030533857 3 1 -0.025709849 0.170486256 0.059288537 4 1 -0.007321900 0.001807302 0.000978774 5 1 -0.006635521 -0.008353439 -0.005431853 6 6 0.000183375 0.005334031 0.014060247 7 6 -0.001685988 -0.012220304 0.008602139 8 1 0.002937227 -0.002359434 -0.005927338 9 1 -0.006619523 -0.001297466 -0.000241854 10 1 -0.002283668 0.005354582 -0.003929476 11 1 0.006548028 0.000969810 0.001320161 12 6 -0.037160952 -0.011953670 0.023575254 13 6 0.077865413 -0.169499816 -0.091277050 14 1 0.006932170 0.009712991 0.000957514 15 1 0.007211324 -0.002314308 0.000690007 16 1 0.024598828 -0.175577840 -0.042532892 ------------------------------------------------------------------- Cartesian Forces: Max 0.194399560 RMS 0.057361524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165769562 RMS 0.027391644 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68283. Iteration 1 RMS(Cart)= 0.05669970 RMS(Int)= 0.06509164 Iteration 2 RMS(Cart)= 0.02998952 RMS(Int)= 0.02971955 Iteration 3 RMS(Cart)= 0.02737475 RMS(Int)= 0.00517525 Iteration 4 RMS(Cart)= 0.00079367 RMS(Int)= 0.00507694 Iteration 5 RMS(Cart)= 0.00000428 RMS(Int)= 0.00507694 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00507694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R2 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863 R3 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R4 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R5 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R6 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R7 2.29153 0.16577 0.64112 0.00000 0.63324 2.92477 R8 1.89167 0.05497 0.32024 0.00000 0.34788 2.23955 R9 2.96179 -0.00271 0.05853 0.00000 0.06240 3.02419 R10 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R11 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R12 2.04517 0.00148 0.02598 0.00000 0.02598 2.07115 R13 2.04674 0.00315 0.02774 0.00000 0.02774 2.07448 R14 2.91649 0.00070 0.00703 0.00000 0.00722 2.92371 R15 2.58478 -0.03892 0.02637 0.00000 0.02416 2.60893 R16 2.02271 0.00241 0.00079 0.00000 0.00079 2.02351 R17 2.02740 0.00429 0.00605 0.00000 0.00605 2.03344 R18 2.16437 0.00331 0.15795 0.00000 0.15426 2.31863 A1 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A2 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A3 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A4 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A5 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A6 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A7 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A8 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A9 2.26322 0.01253 0.00611 0.00000 0.01963 2.28284 A10 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A11 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A12 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A13 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A14 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A15 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A16 1.93715 0.00373 0.02900 0.00000 0.02495 1.96210 A17 1.85692 -0.00652 -0.06007 0.00000 -0.05904 1.79787 A18 1.97393 0.00682 0.07234 0.00000 0.07925 2.05318 A19 1.91188 -0.00069 0.00160 0.00000 0.00249 1.91437 A20 1.86232 -0.00699 -0.05444 0.00000 -0.05602 1.80630 A21 1.92189 0.00375 0.01198 0.00000 0.00888 1.93077 A22 2.09903 0.00897 0.00469 0.00000 0.00164 2.10068 A23 2.09518 -0.01050 0.00112 0.00000 0.00259 2.09778 A24 2.08879 0.00150 -0.00608 0.00000 -0.00497 2.08382 A25 1.68869 -0.00972 -0.02167 0.00000 -0.01999 1.66870 A26 2.08846 0.01106 -0.00692 0.00000 -0.00540 2.08306 A27 2.14082 0.00428 0.05225 0.00000 0.05399 2.19481 A28 2.06480 -0.01181 -0.03379 0.00000 -0.03751 2.02729 A29 2.07757 0.00752 -0.01846 0.00000 -0.01656 2.06101 A30 2.26322 0.01253 0.00611 0.00000 0.01963 2.28284 D1 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11447 D2 0.03883 -0.00055 0.04169 0.00000 0.03416 0.07298 D3 0.02011 0.00541 0.02224 0.00000 0.02065 0.04076 D4 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05497 D5 2.32217 0.01460 0.02993 0.00000 0.03387 2.35605 D6 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D7 -1.20261 0.01214 0.02004 0.00000 0.02354 -1.17908 D8 1.93717 0.00448 0.01609 0.00000 0.01280 1.94997 D9 2.02706 -0.00834 -0.05765 0.00000 -0.06156 1.96550 D10 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D11 -0.47662 0.01170 0.05138 0.00000 0.04425 -0.43236 D12 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D13 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D14 2.68565 0.01355 0.07501 0.00000 0.06981 2.75546 D15 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D16 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 D17 2.02706 -0.00834 -0.05765 0.00000 -0.06156 1.96550 D18 -1.91995 -0.00346 -0.01144 0.00000 -0.01037 -1.93032 D19 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D20 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D21 1.08664 0.01213 0.04281 0.00000 0.03580 1.12244 D22 -1.01168 0.00885 0.04022 0.00000 0.04197 -0.96971 D23 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D24 -3.10411 0.01049 0.04151 0.00000 0.03888 -3.06523 D25 1.06701 0.00614 0.02231 0.00000 0.02261 1.08962 D26 -3.13748 0.00343 0.00441 0.00000 0.00325 -3.13423 D27 -1.02542 0.00778 0.02361 0.00000 0.01952 -1.00589 D28 -0.47662 0.01170 0.05138 0.00000 0.04425 -0.43236 D29 2.68565 0.01355 0.07501 0.00000 0.06981 2.75546 D30 -2.61140 0.00761 0.00677 0.00000 0.00369 -2.60771 D31 0.55086 0.00946 0.03040 0.00000 0.02924 0.58011 D32 1.59823 0.01047 0.03032 0.00000 0.02793 1.62616 D33 -1.52269 0.01233 0.05394 0.00000 0.05349 -1.46920 D34 -0.79882 0.01659 0.05345 0.00000 0.05913 -0.73969 D35 -3.10089 0.00741 0.04576 0.00000 0.04592 -3.05497 D36 0.03883 -0.00055 0.04169 0.00000 0.03416 0.07298 D37 2.32217 0.01460 0.02993 0.00000 0.03387 2.35605 D38 0.02011 0.00541 0.02224 0.00000 0.02065 0.04076 D39 -3.12336 -0.00254 0.01817 0.00000 0.00889 -3.11447 D40 -1.20261 0.01214 0.02004 0.00000 0.02354 -1.17907 D41 1.93717 0.00448 0.01609 0.00000 0.01280 1.94998 Item Value Threshold Converged? Maximum Force 0.165770 0.000450 NO RMS Force 0.027392 0.000300 NO Maximum Displacement 0.294107 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-6.331244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257543 -0.810860 3.256821 2 6 0 -0.823139 -0.576242 2.019453 3 1 0 0.876082 -1.280252 3.253096 4 1 0 -0.727630 -0.629429 4.207605 5 1 0 -1.801089 -0.143902 1.962055 6 6 0 -0.078128 -0.989644 0.728033 7 6 0 1.516145 -1.110455 0.797032 8 1 0 -0.409668 -0.247505 -0.007178 9 1 0 -0.388304 -1.992506 0.406856 10 1 0 1.961193 -1.332410 -0.179643 11 1 0 1.825822 -0.109879 1.125732 12 6 0 2.114221 -2.197236 1.721651 13 6 0 1.394923 -2.667007 2.802368 14 1 0 3.107156 -2.560905 1.553054 15 1 0 1.752942 -3.362021 3.541738 16 1 0 0.253591 -2.232936 2.922333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380589 0.000000 3 H 1.226967 2.214692 0.000000 4 H 1.076052 2.190881 1.976499 0.000000 5 H 2.122213 1.070794 3.182032 2.535852 0.000000 6 C 2.541441 1.547161 2.714942 3.557953 2.281817 7 C 3.047341 2.692944 2.543769 4.110707 3.646306 8 H 3.315750 2.094340 3.653643 4.243979 2.413435 9 H 3.087990 2.189829 3.194849 4.052013 2.798561 10 H 4.123601 3.627715 3.600539 5.193447 4.489342 11 H 3.061588 2.834295 2.607193 4.035838 3.722241 12 C 3.147070 3.368144 2.172366 4.088288 4.427599 13 C 2.526352 3.147071 1.547722 3.260620 4.157725 14 H 4.157725 4.427599 3.083489 5.048051 5.486352 15 H 3.260621 4.088289 2.277270 3.750157 5.048052 16 H 1.547721 2.172366 1.185119 2.277269 3.083490 6 7 8 9 10 6 C 0.000000 7 C 1.600331 0.000000 8 H 1.096005 2.258361 0.000000 9 H 1.097769 2.134754 1.793575 0.000000 10 H 2.258361 1.096005 2.612996 2.509949 0.000000 11 H 2.134754 1.097769 2.509949 2.993897 1.793575 12 C 2.692944 1.547161 3.627715 2.834295 2.094340 13 C 3.047341 2.541441 4.123602 3.061589 3.315750 14 H 3.646306 2.281817 4.489342 3.722242 2.413435 15 H 4.110708 3.557953 5.193447 4.035838 4.243979 16 H 2.543770 2.714942 3.600540 2.607194 3.653643 11 12 13 14 15 11 H 0.000000 12 C 2.189829 0.000000 13 C 3.087991 1.380588 0.000000 14 H 2.798561 1.070794 2.122212 0.000000 15 H 4.052014 2.190881 1.076052 2.535852 0.000000 16 H 3.194849 2.214691 1.226967 3.182031 1.976499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203730 -1.198043 -0.382944 2 6 0 1.682702 0.015763 0.067927 3 1 0 -0.003668 -1.258909 -0.592549 4 1 0 1.792329 -2.083050 -0.550883 5 1 0 2.732340 0.134099 0.243581 6 6 0 0.706638 1.176136 0.375405 7 6 0 -0.706637 1.176136 -0.375405 8 1 0 1.297331 2.072521 0.154499 9 1 0 0.423089 1.172196 1.435915 10 1 0 -1.297330 2.072522 -0.154499 11 1 0 -0.423088 1.172197 -1.435915 12 6 0 -1.682701 0.015764 -0.067927 13 6 0 -1.203731 -1.198043 0.382944 14 1 0 -2.732340 0.134101 -0.243582 15 1 0 -1.792331 -2.083048 0.550884 16 1 0 0.003667 -1.258909 0.592548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8732370 3.3107647 2.1872607 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9026054453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.522132616 A.U. after 13 cycles Convg = 0.5153D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016926942 0.058723296 -0.036840482 2 6 0.048560442 -0.021707762 0.059846152 3 1 -0.073531125 0.103913236 0.029542949 4 1 -0.004845554 0.004852633 -0.004479258 5 1 -0.003911978 -0.005083689 -0.007207216 6 6 -0.000367047 -0.009632070 -0.000089551 7 6 0.000021056 0.008046375 0.005308108 8 1 0.013287487 -0.010319966 -0.004301427 9 1 -0.009947049 0.009622690 0.002226493 10 1 -0.013040038 0.011454029 0.000569293 11 1 0.009951651 -0.009601632 -0.002295749 12 6 -0.056204832 -0.013325803 0.055446466 13 6 -0.010179233 -0.027799059 -0.064928810 14 1 0.004565273 0.008077671 -0.002645874 15 1 0.005526663 -0.001731405 -0.005792184 16 1 0.073187341 -0.105488542 -0.024358911 ------------------------------------------------------------------- Cartesian Forces: Max 0.105488542 RMS 0.034959372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066718564 RMS 0.018452295 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00041. Iteration 1 RMS(Cart)= 0.05704066 RMS(Int)= 0.06446753 Iteration 2 RMS(Cart)= 0.03099434 RMS(Int)= 0.02750075 Iteration 3 RMS(Cart)= 0.02678214 RMS(Int)= 0.00424245 Iteration 4 RMS(Cart)= 0.00057194 RMS(Int)= 0.00418659 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00418658 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00418658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R2 2.31863 -0.06672 0.15432 0.00000 0.15235 2.47099 R3 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R4 2.92477 0.06670 0.63350 0.00000 0.62775 3.55252 R5 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R6 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R7 2.92477 0.06670 0.63350 0.00000 0.62775 3.55252 R8 2.23955 0.02748 0.34802 0.00000 0.36572 2.60527 R9 3.02419 -0.02260 0.06243 0.00000 0.06719 3.09138 R10 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R11 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R12 2.07115 -0.00812 0.02599 0.00000 0.02599 2.09714 R13 2.07448 -0.00663 0.02776 0.00000 0.02776 2.10224 R14 2.92371 -0.00904 0.00722 0.00000 0.00788 2.93159 R15 2.60893 -0.06188 0.02417 0.00000 0.02149 2.63043 R16 2.02351 0.00191 0.00079 0.00000 0.00079 2.02430 R17 2.03344 -0.00102 0.00605 0.00000 0.00605 2.03949 R18 2.31863 -0.06672 0.15433 0.00000 0.15235 2.47099 A1 2.02729 -0.00221 -0.03752 0.00000 -0.04226 1.98502 A2 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25148 A3 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A4 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A5 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A6 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A7 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A8 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A9 2.28284 0.00103 0.01964 0.00000 0.02830 2.31115 A10 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A11 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A12 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A13 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A14 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A15 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A16 1.96210 -0.00533 0.02496 0.00000 0.02020 1.98230 A17 1.79787 0.01069 -0.05907 0.00000 -0.05776 1.74011 A18 2.05318 -0.01265 0.07928 0.00000 0.08686 2.14004 A19 1.91437 -0.00440 0.00249 0.00000 0.00318 1.91755 A20 1.80630 0.01163 -0.05604 0.00000 -0.05813 1.74817 A21 1.93077 -0.00054 0.00888 0.00000 0.00567 1.93644 A22 2.10068 0.01490 0.00164 0.00000 -0.00228 2.09840 A23 2.09778 -0.01520 0.00260 0.00000 0.00460 2.10237 A24 2.08382 0.00030 -0.00497 0.00000 -0.00373 2.08009 A25 1.66870 -0.00735 -0.02000 0.00000 -0.02213 1.64656 A26 2.08306 0.00871 -0.00540 0.00000 -0.00459 2.07847 A27 2.19481 -0.00268 0.05401 0.00000 0.05667 2.25149 A28 2.02729 -0.00221 -0.03752 0.00000 -0.04227 1.98502 A29 2.06101 0.00486 -0.01656 0.00000 -0.01474 2.04627 A30 2.28284 0.00103 0.01964 0.00000 0.02830 2.31115 D1 -3.11447 0.00025 0.00890 0.00000 0.00080 -3.11366 D2 0.07298 0.00059 0.03417 0.00000 0.02777 0.10076 D3 0.04076 0.00228 0.02066 0.00000 0.01907 0.05983 D4 -3.05497 0.00261 0.04594 0.00000 0.04604 -3.00893 D5 2.35605 0.00506 0.03389 0.00000 0.03446 2.39050 D6 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D7 -1.17908 0.00749 0.02355 0.00000 0.02597 -1.15311 D8 1.94997 0.00557 0.01281 0.00000 0.01063 1.96060 D9 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90117 D10 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D11 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39667 D12 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60740 D13 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D14 2.75546 0.00231 0.06984 0.00000 0.06324 2.81869 D15 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D16 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 D17 1.96550 0.00045 -0.06158 0.00000 -0.06433 1.90118 D18 -1.93032 -0.00356 -0.01037 0.00000 -0.01069 -1.94101 D19 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D20 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D21 1.12244 0.00338 0.03581 0.00000 0.02790 1.15034 D22 -0.96971 0.00657 0.04199 0.00000 0.04377 -0.92594 D23 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D24 -3.06523 0.00497 0.03890 0.00000 0.03583 -3.02939 D25 1.08962 0.00511 0.02262 0.00000 0.02288 1.11251 D26 -3.13423 0.00364 0.00325 0.00000 0.00199 -3.13223 D27 -1.00589 0.00351 0.01953 0.00000 0.01495 -0.99095 D28 -0.43236 0.00238 0.04427 0.00000 0.03570 -0.39667 D29 2.75546 0.00231 0.06984 0.00000 0.06324 2.81869 D30 -2.60771 0.00827 0.00369 0.00000 0.00031 -2.60740 D31 0.58011 0.00819 0.02926 0.00000 0.02785 0.60795 D32 1.62616 0.00727 0.02794 0.00000 0.02507 1.65124 D33 -1.46920 0.00719 0.05351 0.00000 0.05261 -1.41659 D34 -0.73969 0.00539 0.05916 0.00000 0.06143 -0.67826 D35 -3.05497 0.00261 0.04594 0.00000 0.04604 -3.00894 D36 0.07298 0.00059 0.03417 0.00000 0.02777 0.10076 D37 2.35605 0.00506 0.03389 0.00000 0.03446 2.39050 D38 0.04076 0.00228 0.02066 0.00000 0.01907 0.05983 D39 -3.11447 0.00025 0.00890 0.00000 0.00080 -3.11367 D40 -1.17907 0.00749 0.02355 0.00000 0.02597 -1.15311 D41 1.94998 0.00557 0.01281 0.00000 0.01063 1.96060 Item Value Threshold Converged? Maximum Force 0.066719 0.000450 NO RMS Force 0.018452 0.000300 NO Maximum Displacement 0.308220 0.001800 NO RMS Displacement 0.108751 0.001200 NO Predicted change in Energy=-2.033966D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405996 -0.679662 3.290312 2 6 0 -0.908582 -0.487527 2.006547 3 1 0 0.812495 -1.153536 3.312998 4 1 0 -0.890732 -0.517351 4.240825 5 1 0 -1.890960 -0.077720 1.886172 6 6 0 -0.093640 -0.952381 0.771070 7 6 0 1.527698 -1.165862 0.813704 8 1 0 -0.422798 -0.199750 0.024902 9 1 0 -0.408105 -1.968967 0.446688 10 1 0 1.972093 -1.390383 -0.178097 11 1 0 1.841512 -0.152254 1.147888 12 6 0 2.203798 -2.267002 1.672193 13 6 0 1.542957 -2.800127 2.775201 14 1 0 3.207913 -2.577195 1.464750 15 1 0 1.914839 -3.479627 3.526714 16 1 0 0.314081 -2.373846 2.909140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391962 0.000000 3 H 1.307590 2.261080 0.000000 4 H 1.079254 2.234548 2.041219 0.000000 5 H 2.130507 1.071214 3.240660 2.595789 0.000000 6 C 2.553140 1.551330 2.706093 3.586615 2.288852 7 C 3.179489 2.796153 2.599642 4.244352 3.744524 8 H 3.300531 2.060515 3.639675 4.253686 2.373756 9 H 3.122260 2.208689 3.220330 4.090916 2.801390 10 H 4.265008 3.726407 3.686259 5.337117 4.572468 11 H 3.149513 2.900469 2.597912 4.143032 3.805518 12 C 3.456730 3.600727 2.422348 4.385802 4.648202 13 C 2.925770 3.456731 1.879910 3.644443 4.471426 14 H 4.471425 4.648202 3.343778 5.361757 5.694161 15 H 3.644443 4.385804 2.582932 4.142012 5.361758 16 H 1.879910 2.422349 1.378649 2.582931 3.343779 6 7 8 9 10 6 C 0.000000 7 C 1.635888 0.000000 8 H 1.109759 2.315171 0.000000 9 H 1.112456 2.127677 1.818859 0.000000 10 H 2.315171 1.109759 2.682223 2.527935 0.000000 11 H 2.127677 1.112456 2.527935 2.975383 1.818859 12 C 2.796153 1.551330 3.726407 2.900469 2.060515 13 C 3.179489 2.553140 4.265008 3.149514 3.300530 14 H 3.744524 2.288852 4.572468 3.805519 2.373756 15 H 4.244353 3.586615 5.337118 4.143032 4.253685 16 H 2.599642 2.706093 3.686260 2.597912 3.639675 11 12 13 14 15 11 H 0.000000 12 C 2.208689 0.000000 13 C 3.122261 1.391962 0.000000 14 H 2.801390 1.071214 2.130506 0.000000 15 H 4.090917 2.234547 1.079254 2.595789 0.000000 16 H 3.220330 2.261080 1.307590 3.240660 2.041219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412118 -1.200937 -0.382038 2 6 0 1.797897 0.048836 0.094200 3 1 0 0.140383 -1.282949 -0.674878 4 1 0 2.007120 -2.092160 -0.510420 5 1 0 2.827118 0.220490 0.336560 6 6 0 0.733568 1.145288 0.361816 7 6 0 -0.733567 1.145289 -0.361816 8 1 0 1.332609 2.055332 0.150779 9 1 0 0.416638 1.140156 1.428159 10 1 0 -1.332608 2.055333 -0.150779 11 1 0 -0.416637 1.140156 -1.428159 12 6 0 -1.797897 0.048837 -0.094200 13 6 0 -1.412119 -1.200936 0.382038 14 1 0 -2.827117 0.220491 -0.336560 15 1 0 -2.007123 -2.092158 0.510422 16 1 0 -0.140385 -1.282949 0.674878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9449378 2.8196139 1.9734737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9710312953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.545384674 A.U. after 13 cycles Convg = 0.3736D-08 -V/T = 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055311364 0.004045318 -0.060231323 2 6 0.056527544 -0.030942875 0.084272188 3 1 -0.092628960 0.068657407 0.015750734 4 1 -0.002558860 0.005984897 -0.009078712 5 1 -0.001745716 -0.003241513 -0.008810148 6 6 -0.005755715 -0.023243145 -0.014350071 7 6 0.006590733 0.027069778 0.001757030 8 1 0.022398031 -0.018205678 -0.003680301 9 1 -0.012904775 0.019524793 0.004224819 10 1 -0.022442389 0.018002489 0.004348956 11 1 0.013007869 -0.019052404 -0.005779347 12 6 -0.067400764 -0.018888201 0.079717810 13 6 -0.047436678 0.032044053 -0.058535985 14 1 0.002677889 0.007513525 -0.005248795 15 1 0.003856034 -0.000040296 -0.010484224 16 1 0.092504393 -0.069228147 -0.013872631 ------------------------------------------------------------------- Cartesian Forces: Max 0.092628960 RMS 0.037587502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096591615 RMS 0.021470097 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00868 0.01387 0.01492 0.02069 Eigenvalues --- 0.02847 0.02961 0.03317 0.03548 0.03674 Eigenvalues --- 0.04311 0.05170 0.05443 0.06562 0.10530 Eigenvalues --- 0.10606 0.11515 0.12675 0.13082 0.13894 Eigenvalues --- 0.15749 0.15917 0.15975 0.18009 0.19290 Eigenvalues --- 0.22272 0.26783 0.27388 0.28109 0.29271 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.39316 0.50722 Eigenvalues --- 0.52452 0.53542 RFO step: Lambda=-8.37926215D-02 EMin= 4.60847709D-03 Quartic linear search produced a step of -0.20607. Iteration 1 RMS(Cart)= 0.06050379 RMS(Int)= 0.00216076 Iteration 2 RMS(Cart)= 0.00201237 RMS(Int)= 0.00105095 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00105095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R2 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 R3 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R4 3.55252 0.02124 -0.12936 0.13165 0.00101 3.55353 R5 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R6 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R7 3.55252 0.02124 -0.12936 0.13165 0.00101 3.55353 R8 2.60527 0.01809 -0.07536 0.09229 0.01850 2.62377 R9 3.09138 -0.03326 -0.01385 -0.06847 -0.08241 3.00897 R10 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R11 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R12 2.09714 -0.01652 -0.00536 -0.02707 -0.03243 2.06471 R13 2.10224 -0.01543 -0.00572 -0.02420 -0.02992 2.07231 R14 2.93159 -0.01109 -0.00162 -0.03028 -0.03122 2.90036 R15 2.63043 -0.07754 -0.00443 -0.11522 -0.11932 2.51110 R16 2.02430 0.00135 -0.00016 0.00344 0.00328 2.02758 R17 2.03949 -0.00595 -0.00125 -0.00876 -0.01001 2.02948 R18 2.47099 -0.09659 -0.03140 -0.17280 -0.20428 2.26671 A1 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A2 2.25148 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A3 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A4 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A5 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A6 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A7 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A8 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A9 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 A10 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07206 A11 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A12 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A13 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A14 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A15 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A16 1.98230 -0.01295 -0.00416 -0.07011 -0.07213 1.91018 A17 1.74011 0.02144 0.01190 0.07922 0.09160 1.83172 A18 2.14004 -0.02371 -0.01790 -0.04904 -0.06798 2.07206 A19 1.91755 -0.00734 -0.00065 -0.02664 -0.02574 1.89181 A20 1.74817 0.02461 0.01198 0.07894 0.08841 1.83658 A21 1.93644 -0.00378 -0.00117 -0.02082 -0.01976 1.91668 A22 2.09840 0.02105 0.00047 0.05348 0.05426 2.15266 A23 2.10237 -0.01984 -0.00095 -0.06095 -0.06216 2.04022 A24 2.08009 -0.00111 0.00077 0.00806 0.00875 2.08884 A25 1.64656 -0.00595 0.00456 -0.03172 -0.02705 1.61952 A26 2.07847 0.00831 0.00095 0.03001 0.03125 2.10972 A27 2.25149 -0.00488 -0.01168 -0.01040 -0.02167 2.22981 A28 1.98502 0.00113 0.00871 -0.00775 0.00086 1.98588 A29 2.04627 0.00375 0.00304 0.01777 0.02050 2.06677 A30 2.31115 -0.00207 -0.00583 -0.00302 -0.00829 2.30286 D1 -3.11366 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D2 0.10076 0.00086 -0.00572 -0.01844 -0.02430 0.07645 D3 0.05983 0.00147 -0.00393 0.00234 -0.00140 0.05843 D4 -3.00893 0.00067 -0.00949 -0.00412 -0.01425 -3.02318 D5 2.39050 0.00305 -0.00710 0.00220 -0.00299 2.38751 D6 -0.67826 0.00226 -0.01266 -0.00426 -0.01584 -0.69410 D7 -1.15311 0.00698 -0.00535 0.05346 0.04768 -1.10542 D8 1.96060 0.00698 -0.00219 0.04046 0.03786 1.99846 D9 1.90117 0.00205 0.01326 -0.01647 -0.00413 1.89704 D10 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 D11 -0.39667 -0.00143 -0.00736 -0.00682 -0.01391 -0.41058 D12 -2.60740 0.01009 -0.00006 0.05061 0.05253 -2.55488 D13 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D14 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D15 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64514 D16 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 D17 1.90118 0.00205 0.01326 -0.01647 -0.00413 1.89704 D18 -1.94101 -0.00391 0.00220 -0.03776 -0.03610 -1.97711 D19 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D20 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D21 1.15034 0.00150 -0.00575 0.03449 0.02764 1.17798 D22 -0.92594 0.00653 -0.00902 0.04125 0.03518 -0.89076 D23 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D24 -3.02939 0.00401 -0.00738 0.03787 0.03141 -2.99798 D25 1.11251 0.00497 -0.00472 0.02688 0.02380 1.13631 D26 -3.13223 0.00341 -0.00041 0.01250 0.01242 -3.11981 D27 -0.99095 0.00245 -0.00308 0.02350 0.02003 -0.97092 D28 -0.39667 -0.00143 -0.00736 -0.00682 -0.01392 -0.41058 D29 2.81869 -0.00305 -0.01303 -0.01634 -0.02925 2.78944 D30 -2.60740 0.01009 -0.00006 0.05061 0.05253 -2.55488 D31 0.60795 0.00847 -0.00574 0.04109 0.03719 0.64515 D32 1.65124 0.00727 -0.00517 0.04845 0.04432 1.69556 D33 -1.41659 0.00565 -0.01084 0.03893 0.02898 -1.38761 D34 -0.67826 0.00226 -0.01266 -0.00426 -0.01584 -0.69410 D35 -3.00894 0.00067 -0.00949 -0.00412 -0.01425 -3.02319 D36 0.10076 0.00086 -0.00572 -0.01844 -0.02430 0.07645 D37 2.39050 0.00305 -0.00710 0.00220 -0.00299 2.38751 D38 0.05983 0.00147 -0.00393 0.00234 -0.00140 0.05843 D39 -3.11367 0.00166 -0.00017 -0.01198 -0.01146 -3.12512 D40 -1.15311 0.00698 -0.00535 0.05346 0.04768 -1.10542 D41 1.96060 0.00698 -0.00219 0.04046 0.03786 1.99846 Item Value Threshold Converged? Maximum Force 0.096592 0.000450 NO RMS Force 0.021470 0.000300 NO Maximum Displacement 0.161655 0.001800 NO RMS Displacement 0.061208 0.001200 NO Predicted change in Energy=-5.323102D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345238 -0.686782 3.265670 2 6 0 -0.827984 -0.542595 2.036065 3 1 0 0.769736 -1.127807 3.298960 4 1 0 -0.845361 -0.490934 4.195671 5 1 0 -1.812888 -0.140760 1.895685 6 6 0 -0.076499 -0.994604 0.776466 7 6 0 1.508491 -1.133109 0.839473 8 1 0 -0.347925 -0.270196 0.004890 9 1 0 -0.434663 -1.983011 0.464458 10 1 0 1.897652 -1.317959 -0.164595 11 1 0 1.865194 -0.151398 1.173517 12 6 0 2.118254 -2.234602 1.717274 13 6 0 1.485403 -2.778319 2.751504 14 1 0 3.127000 -2.527173 1.498077 15 1 0 1.876261 -3.474908 3.469401 16 1 0 0.359139 -2.389034 2.888491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328819 0.000000 3 H 1.199491 2.118982 0.000000 4 H 1.073956 2.160294 1.954031 0.000000 5 H 2.080624 1.072947 3.100547 2.519656 0.000000 6 C 2.522521 1.534807 2.663988 3.540593 2.235341 7 C 3.085766 2.690660 2.568047 4.149346 3.623796 8 H 3.287284 2.104835 3.582675 4.225969 2.395407 9 H 3.087879 2.167821 3.196303 4.039421 2.709576 10 H 4.146765 3.587922 3.647543 5.217281 4.404391 11 H 3.090267 2.854861 2.582811 4.073795 3.748323 12 C 3.295765 3.412452 2.354830 4.238613 4.457564 13 C 2.826684 3.295766 1.880445 3.570743 4.309045 14 H 4.309044 4.457564 3.279954 5.215643 5.500505 15 H 3.570744 4.238614 2.600448 4.103510 5.215644 16 H 1.880445 2.354830 1.388441 2.600446 3.279954 6 7 8 9 10 6 C 0.000000 7 C 1.592277 0.000000 8 H 1.092598 2.210752 0.000000 9 H 1.096621 2.153791 1.775517 0.000000 10 H 2.210753 1.092598 2.483777 2.505533 0.000000 11 H 2.153791 1.096621 2.505533 3.024386 1.775517 12 C 2.690660 1.534807 3.587922 2.854861 2.104835 13 C 3.085766 2.522521 4.146766 3.090267 3.287284 14 H 3.623796 2.235341 4.404391 3.748323 2.395407 15 H 4.149346 3.540593 5.217281 4.073795 4.225969 16 H 2.568047 2.663988 3.647543 2.582811 3.582675 11 12 13 14 15 11 H 0.000000 12 C 2.167821 0.000000 13 C 3.087879 1.328819 0.000000 14 H 2.709576 1.072947 2.080624 0.000000 15 H 4.039421 2.160294 1.073956 2.519656 0.000000 16 H 3.196303 2.118982 1.199491 3.100547 1.954031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356980 -1.169089 -0.395147 2 6 0 1.703567 0.016311 0.095226 3 1 0 0.192132 -1.258250 -0.667104 4 1 0 1.981410 -2.031969 -0.532643 5 1 0 2.727057 0.204594 0.356436 6 6 0 0.695030 1.135507 0.388291 7 6 0 -0.695029 1.135507 -0.388291 8 1 0 1.229036 2.065278 0.178212 9 1 0 0.425289 1.123968 1.451157 10 1 0 -1.229035 2.065278 -0.178212 11 1 0 -0.425288 1.123969 -1.451157 12 6 0 -1.703566 0.016312 -0.095226 13 6 0 -1.356980 -1.169088 0.395147 14 1 0 -2.727057 0.204595 -0.356436 15 1 0 -1.981412 -2.031968 0.532644 16 1 0 -0.192133 -1.258250 0.667103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0486813 3.0547072 2.1204846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9343127810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613491605 A.U. after 11 cycles Convg = 0.4770D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059289937 0.001682523 -0.010869509 2 6 0.011577259 -0.007642486 0.018168507 3 1 -0.071057349 0.061931969 0.020681268 4 1 -0.002519144 0.005471825 -0.004960079 5 1 -0.002792794 -0.002756075 -0.004837718 6 6 0.005135812 -0.008322407 -0.002542780 7 6 -0.005092944 0.008518811 0.001896525 8 1 0.007616230 -0.007271136 -0.001797539 9 1 -0.005375018 0.008163528 0.001857658 10 1 -0.007604987 0.007322716 0.001627781 11 1 0.005407257 -0.008015808 -0.002343777 12 6 -0.013961960 -0.003286690 0.017798575 13 6 -0.057438626 0.006802308 -0.017053435 14 1 0.003254071 0.004870091 -0.002119460 15 1 0.003299770 -0.001894440 -0.006812601 16 1 0.070262484 -0.065574731 -0.008693417 ------------------------------------------------------------------- Cartesian Forces: Max 0.071057349 RMS 0.024053873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070306853 RMS 0.012271459 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.81D-02 DEPred=-5.32D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4478D+00 Trust test= 1.28D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00501 0.00910 0.01441 0.01541 0.02091 Eigenvalues --- 0.02935 0.03177 0.03381 0.03707 0.03765 Eigenvalues --- 0.04566 0.05284 0.05542 0.06593 0.10069 Eigenvalues --- 0.10082 0.11615 0.12295 0.12811 0.13369 Eigenvalues --- 0.15644 0.15804 0.15954 0.18062 0.18761 Eigenvalues --- 0.20048 0.22980 0.26882 0.27197 0.28017 Eigenvalues --- 0.29201 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37239 0.37627 0.50339 Eigenvalues --- 0.51786 0.61847 RFO step: Lambda=-3.20370412D-02 EMin= 5.00928290D-03 Quartic linear search produced a step of 0.74832. Iteration 1 RMS(Cart)= 0.04820318 RMS(Int)= 0.01400262 Iteration 2 RMS(Cart)= 0.01162330 RMS(Int)= 0.00300425 Iteration 3 RMS(Cart)= 0.00012338 RMS(Int)= 0.00299755 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00299755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R2 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 R3 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R4 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R5 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R6 2.90036 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R7 3.55353 0.02446 0.00076 0.21890 0.21154 3.76507 R8 2.62377 0.02121 0.01385 0.16492 0.19570 2.81947 R9 3.00897 -0.01674 -0.06167 -0.01459 -0.07535 2.93362 R10 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R11 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R12 2.06471 -0.00544 -0.02427 0.00307 -0.02119 2.04352 R13 2.07231 -0.00613 -0.02239 -0.00116 -0.02355 2.04876 R14 2.90036 -0.00491 -0.02337 -0.00233 -0.02474 2.87563 R15 2.51110 -0.01290 -0.08929 0.03497 -0.05446 2.45664 R16 2.02758 0.00216 0.00245 0.00706 0.00951 2.03709 R17 2.02948 -0.00212 -0.00749 -0.00181 -0.00930 2.02018 R18 2.26671 -0.07031 -0.15287 -0.13330 -0.28469 1.98202 A1 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A2 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A3 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A4 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A5 2.10972 0.00483 0.02338 0.01674 0.04300 2.15271 A6 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A7 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A8 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A9 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 A10 2.07206 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A11 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A12 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A13 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A14 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A15 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A16 1.91018 -0.00390 -0.05398 0.02070 -0.03188 1.87830 A17 1.83172 0.00811 0.06855 -0.01621 0.05286 1.88457 A18 2.07206 -0.00808 -0.05087 0.02004 -0.03017 2.04188 A19 1.89181 -0.00289 -0.01926 -0.00459 -0.02213 1.86968 A20 1.83658 0.00772 0.06616 -0.02021 0.04330 1.87988 A21 1.91668 -0.00116 -0.01479 -0.00069 -0.01406 1.90262 A22 2.15266 0.00523 0.04061 -0.01062 0.02936 2.18202 A23 2.04022 -0.00760 -0.04651 -0.00556 -0.05188 1.98834 A24 2.08884 0.00241 0.00655 0.01623 0.02306 2.11190 A25 1.61952 -0.00106 -0.02024 0.00680 -0.01330 1.60622 A26 2.10972 0.00483 0.02338 0.01674 0.04300 2.15272 A27 2.22981 -0.00479 -0.01622 -0.01280 -0.02786 2.20195 A28 1.98588 0.00357 0.00064 0.02371 0.02399 2.00987 A29 2.06677 0.00120 0.01534 -0.01049 0.00389 2.07066 A30 2.30286 0.00029 -0.00620 -0.00044 -0.00086 2.30200 D1 -3.12512 -0.00092 -0.00857 -0.00655 -0.01876 3.13930 D2 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 D3 0.05843 -0.00052 -0.00105 -0.01837 -0.01969 0.03874 D4 -3.02318 -0.00098 -0.01066 -0.01916 -0.03068 -3.05386 D5 2.38751 0.00170 -0.00224 0.00402 0.00743 2.39494 D6 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D7 -1.10542 0.00534 0.03568 0.04606 0.08179 -1.02363 D8 1.99846 0.00482 0.02833 0.05652 0.08176 2.08022 D9 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D10 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D11 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D12 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D13 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D14 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D15 0.64514 0.00352 0.02783 -0.00615 0.02325 0.66840 D16 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 D17 1.89704 0.00001 -0.00309 -0.03700 -0.04351 1.85353 D18 -1.97711 -0.00404 -0.02701 -0.03585 -0.06329 -2.04040 D19 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D20 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D21 1.17798 0.00120 0.02069 0.00241 0.02092 1.19890 D22 -0.89076 0.00365 0.02633 0.01215 0.04157 -0.84918 D23 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D24 -2.99798 0.00243 0.02351 0.00728 0.03125 -2.96674 D25 1.13631 0.00272 0.01781 0.00807 0.02742 1.16373 D26 -3.11981 0.00178 0.00929 0.00400 0.01327 -3.10654 D27 -0.97092 0.00149 0.01499 0.00321 0.01709 -0.95382 D28 -0.41058 0.00001 -0.01041 0.01964 0.00817 -0.40241 D29 2.78944 -0.00074 -0.02189 0.01816 -0.00432 2.78512 D30 -2.55488 0.00427 0.03931 -0.00467 0.03574 -2.51913 D31 0.64515 0.00352 0.02783 -0.00615 0.02325 0.66840 D32 1.69556 0.00405 0.03317 0.01189 0.04549 1.74104 D33 -1.38761 0.00329 0.02169 0.01042 0.03299 -1.35461 D34 -0.69410 0.00124 -0.01185 0.00323 -0.00356 -0.69766 D35 -3.02319 -0.00098 -0.01066 -0.01915 -0.03068 -3.05386 D36 0.07645 -0.00138 -0.01819 -0.00733 -0.02975 0.04670 D37 2.38751 0.00170 -0.00224 0.00402 0.00743 2.39494 D38 0.05843 -0.00052 -0.00105 -0.01837 -0.01969 0.03874 D39 -3.12512 -0.00092 -0.00857 -0.00655 -0.01876 3.13930 D40 -1.10542 0.00534 0.03568 0.04606 0.08179 -1.02363 D41 1.99846 0.00482 0.02833 0.05652 0.08176 2.08022 Item Value Threshold Converged? Maximum Force 0.070307 0.000450 NO RMS Force 0.012271 0.000300 NO Maximum Displacement 0.196661 0.001800 NO RMS Displacement 0.054680 0.001200 NO Predicted change in Energy=-4.267689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305987 -0.666844 3.257900 2 6 0 -0.779760 -0.566207 2.051498 3 1 0 0.665668 -1.056136 3.324301 4 1 0 -0.824385 -0.426138 4.161313 5 1 0 -1.770445 -0.179888 1.874452 6 6 0 -0.058823 -1.017576 0.789700 7 6 0 1.488513 -1.120688 0.860965 8 1 0 -0.304331 -0.318005 0.002481 9 1 0 -0.445165 -1.984922 0.489064 10 1 0 1.852942 -1.275263 -0.145358 11 1 0 1.872566 -0.163829 1.196111 12 6 0 2.067684 -2.221746 1.737237 13 6 0 1.448139 -2.789151 2.729311 14 1 0 3.086027 -2.481309 1.497139 15 1 0 1.861989 -3.508984 3.402662 16 1 0 0.461942 -2.466503 2.882230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.299998 0.000000 3 H 1.048842 1.987290 0.000000 4 H 1.069033 2.114931 1.821468 0.000000 5 H 2.072604 1.077981 2.967240 2.487046 0.000000 6 C 2.505218 1.521716 2.636395 3.507658 2.192729 7 C 3.028449 2.621046 2.597935 4.089523 3.540207 8 H 3.274056 2.118043 3.538392 4.192616 2.381773 9 H 3.069716 2.136799 3.183577 4.007372 2.633214 10 H 4.075943 3.501437 3.673713 5.141645 4.290503 11 H 3.041397 2.815747 2.604229 4.016812 3.705663 12 C 3.219386 3.308701 2.417244 4.179045 4.349625 13 C 2.803667 3.219386 1.992390 3.577545 4.230641 14 H 4.230641 4.349625 3.350788 5.158767 5.387413 15 H 3.577546 4.179045 2.730163 4.158858 5.158767 16 H 1.992389 2.417244 1.492001 2.730162 3.350788 6 7 8 9 10 6 C 0.000000 7 C 1.552404 0.000000 8 H 1.081382 2.143731 0.000000 9 H 1.084159 2.150423 1.742185 0.000000 10 H 2.143731 1.081382 2.364747 2.487450 0.000000 11 H 2.150423 1.084159 2.487450 3.031201 1.742185 12 C 2.621046 1.521716 3.501437 2.815747 2.118043 13 C 3.028449 2.505218 4.075943 3.041397 3.274056 14 H 3.540207 2.192729 4.290503 3.705663 2.381773 15 H 4.089523 3.507658 5.141645 4.016812 4.192616 16 H 2.597936 2.636395 3.673714 2.604229 3.538393 11 12 13 14 15 11 H 0.000000 12 C 2.136799 0.000000 13 C 3.069716 1.299998 0.000000 14 H 2.633214 1.077981 2.072605 0.000000 15 H 4.007373 2.114931 1.069033 2.487046 0.000000 16 H 3.183578 1.987290 1.048842 2.967241 1.821468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340708 -1.148828 -0.409438 2 6 0 1.650764 0.002348 0.108880 3 1 0 0.330898 -1.263669 -0.668598 4 1 0 2.004082 -1.974461 -0.554689 5 1 0 2.662104 0.220775 0.411411 6 6 0 0.663110 1.121895 0.403454 7 6 0 -0.663109 1.121895 -0.403454 8 1 0 1.163418 2.061037 0.210867 9 1 0 0.413056 1.103824 1.458228 10 1 0 -1.163418 2.061037 -0.210867 11 1 0 -0.413056 1.103824 -1.458228 12 6 0 -1.650764 0.002349 -0.108880 13 6 0 -1.340708 -1.148828 0.409437 14 1 0 -2.662104 0.220775 -0.411411 15 1 0 -2.004082 -1.974460 0.554689 16 1 0 -0.330898 -1.263669 0.668598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1298940 3.1741093 2.2083140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7646319759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.651431327 A.U. after 12 cycles Convg = 0.2171D-08 -V/T = 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006915 0.018351587 0.013232854 2 6 -0.018089048 0.004479735 -0.021967282 3 1 0.007252553 0.020894811 0.021769429 4 1 -0.003899750 0.004982565 -0.000938391 5 1 -0.000316054 -0.002016775 0.000956700 6 6 0.003903181 -0.000345125 0.003412737 7 6 -0.004297217 -0.001460666 0.002530056 8 1 -0.000589565 0.001081644 -0.003003105 9 1 -0.002758233 -0.001560890 -0.000486115 10 1 0.000987701 0.000742937 -0.003001448 11 1 0.002737546 0.001466089 0.000798082 12 6 0.020764714 0.007782633 -0.018387261 13 6 -0.000932661 -0.022593902 0.000728433 14 1 0.000123724 0.001135408 0.001943702 15 1 0.004165033 -0.003766853 -0.003062289 16 1 -0.009058837 -0.029173198 0.005473898 ------------------------------------------------------------------- Cartesian Forces: Max 0.029173198 RMS 0.009997169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023746297 RMS 0.005512029 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.79D-02 DEPred=-4.27D-02 R= 8.89D-01 SS= 1.41D+00 RLast= 6.28D-01 DXNew= 1.4270D+00 1.8853D+00 Trust test= 8.89D-01 RLast= 6.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00920 0.01496 0.01595 0.02142 Eigenvalues --- 0.02963 0.03244 0.03323 0.03686 0.03741 Eigenvalues --- 0.04663 0.05055 0.05295 0.06096 0.09865 Eigenvalues --- 0.09885 0.11539 0.12079 0.12694 0.13118 Eigenvalues --- 0.15903 0.15978 0.16084 0.18074 0.19199 Eigenvalues --- 0.21680 0.26778 0.26917 0.27771 0.28846 Eigenvalues --- 0.30600 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37263 0.37662 0.49753 Eigenvalues --- 0.51011 0.64867 RFO step: Lambda=-1.72318504D-02 EMin= 5.19237534D-03 Quartic linear search produced a step of 0.01713. Iteration 1 RMS(Cart)= 0.04489049 RMS(Int)= 0.00461238 Iteration 2 RMS(Cart)= 0.00445511 RMS(Int)= 0.00054414 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00054392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R2 1.98202 0.01313 -0.00488 0.04076 0.03607 2.01809 R3 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R4 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R5 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R6 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R7 3.76507 0.01687 0.00362 0.23082 0.23445 3.99952 R8 2.81947 0.01521 0.00335 0.17468 0.17831 2.99778 R9 2.93362 0.00627 -0.00129 0.01445 0.01316 2.94678 R10 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R11 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R12 2.04352 0.00302 -0.00036 0.00594 0.00558 2.04909 R13 2.04876 0.00251 -0.00040 0.00514 0.00474 2.05350 R14 2.87563 0.00370 -0.00042 0.00336 0.00275 2.87837 R15 2.45664 0.02375 -0.00093 0.02902 0.02799 2.48463 R16 2.03709 -0.00059 0.00016 -0.00120 -0.00104 2.03605 R17 2.02018 0.00222 -0.00016 0.00223 0.00207 2.02225 R18 1.98202 0.01313 -0.00488 0.04076 0.03607 2.01809 A1 2.00987 0.00078 0.00041 0.02073 0.02130 2.03117 A2 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A3 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A4 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A5 2.15271 0.00173 0.00074 0.02988 0.03135 2.18407 A6 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A7 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A8 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A9 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 A10 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A11 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A12 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A13 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A14 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A15 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A16 1.87830 -0.00124 -0.00055 -0.02813 -0.02872 1.84958 A17 1.88457 -0.00021 0.00091 0.02532 0.02638 1.91095 A18 2.04188 0.00465 -0.00052 0.01249 0.01180 2.05369 A19 1.86968 -0.00002 -0.00038 -0.01262 -0.01279 1.85689 A20 1.87988 -0.00222 0.00074 0.00855 0.00955 1.88943 A21 1.90262 -0.00127 -0.00024 -0.00835 -0.00912 1.89349 A22 2.18202 -0.00370 0.00050 -0.00254 -0.00232 2.17970 A23 1.98834 0.00258 -0.00089 -0.00058 -0.00140 1.98693 A24 2.11190 0.00115 0.00040 0.00390 0.00434 2.11624 A25 1.60622 -0.00067 -0.00023 -0.01475 -0.01473 1.59149 A26 2.15272 0.00173 0.00074 0.02988 0.03135 2.18407 A27 2.20195 -0.00229 -0.00048 -0.01236 -0.01282 2.18913 A28 2.00987 0.00078 0.00041 0.02074 0.02130 2.03117 A29 2.07066 0.00155 0.00007 -0.00871 -0.00889 2.06177 A30 2.30200 -0.00226 -0.00001 -0.00604 -0.00812 2.29388 D1 3.13930 0.00001 -0.00032 -0.02348 -0.02506 3.11424 D2 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00091 D3 0.03874 -0.00136 -0.00034 -0.01357 -0.01416 0.02458 D4 -3.05386 -0.00225 -0.00053 -0.03415 -0.03489 -3.08875 D5 2.39494 -0.00132 0.00013 0.00477 0.00597 2.40091 D6 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D7 -1.02363 0.00260 0.00140 0.11306 0.11427 -0.90936 D8 2.08022 0.00377 0.00140 0.10378 0.10403 2.18425 D9 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D10 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D11 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D12 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D13 1.74104 0.00251 0.00078 0.04380 0.04428 1.78533 D14 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D15 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D16 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 D17 1.85353 -0.00273 -0.00075 -0.07404 -0.07514 1.77840 D18 -2.04040 -0.00533 -0.00108 -0.08373 -0.08463 -2.12503 D19 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D20 -0.95382 0.00138 0.00029 0.03336 0.03341 -0.92042 D21 1.19890 0.00288 0.00036 0.05209 0.05238 1.25128 D22 -0.84918 0.00142 0.00071 0.04715 0.04787 -0.80132 D23 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D24 -2.96674 0.00215 0.00054 0.04962 0.05012 -2.91661 D25 1.16373 0.00066 0.00047 0.03089 0.03115 1.19488 D26 -3.10654 -0.00011 0.00023 0.01463 0.01443 -3.09212 D27 -0.95382 0.00138 0.00029 0.03336 0.03341 -0.92042 D28 -0.40241 0.00041 0.00014 0.00748 0.00735 -0.39506 D29 2.78512 -0.00041 -0.00007 -0.01194 -0.01217 2.77295 D30 -2.51913 0.00062 0.00061 0.02915 0.02953 -2.48960 D31 0.66840 -0.00020 0.00040 0.00973 0.01001 0.67840 D32 1.74104 0.00251 0.00078 0.04380 0.04428 1.78533 D33 -1.35461 0.00169 0.00057 0.02438 0.02476 -1.32985 D34 -0.69766 -0.00221 -0.00006 -0.01581 -0.01476 -0.71242 D35 -3.05386 -0.00225 -0.00053 -0.03415 -0.03489 -3.08875 D36 0.04670 -0.00088 -0.00051 -0.04407 -0.04579 0.00091 D37 2.39494 -0.00132 0.00013 0.00477 0.00597 2.40091 D38 0.03874 -0.00136 -0.00034 -0.01357 -0.01416 0.02458 D39 3.13930 0.00001 -0.00032 -0.02348 -0.02506 3.11424 D40 -1.02363 0.00260 0.00140 0.11306 0.11427 -0.90936 D41 2.08022 0.00377 0.00140 0.10378 0.10403 2.18425 Item Value Threshold Converged? Maximum Force 0.023746 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.203669 0.001800 NO RMS Displacement 0.048100 0.001200 NO Predicted change in Energy=-1.096983D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336299 -0.608574 3.269880 2 6 0 -0.806813 -0.552390 2.043425 3 1 0 0.641629 -1.022106 3.384412 4 1 0 -0.867888 -0.318361 4.152132 5 1 0 -1.794606 -0.172983 1.840517 6 6 0 -0.063674 -1.029751 0.802493 7 6 0 1.491331 -1.117831 0.878834 8 1 0 -0.284302 -0.345954 -0.009617 9 1 0 -0.467502 -1.994950 0.508962 10 1 0 1.833510 -1.244581 -0.142256 11 1 0 1.891950 -0.167337 1.220757 12 6 0 2.096003 -2.229757 1.726203 13 6 0 1.478900 -2.845362 2.710553 14 1 0 3.114351 -2.469134 1.468286 15 1 0 1.910213 -3.595124 3.340638 16 1 0 0.479770 -2.528996 2.915787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314812 0.000000 3 H 1.067928 2.029005 0.000000 4 H 1.070130 2.122532 1.833928 0.000000 5 H 2.087936 1.077430 3.006636 2.494695 0.000000 6 C 2.517879 1.523169 2.676531 3.517516 2.192640 7 C 3.052323 2.637700 2.647466 4.113338 3.551753 8 H 3.290406 2.128524 3.582451 4.202557 2.394563 9 H 3.092236 2.133235 3.231843 4.030378 2.617978 10 H 4.093318 3.496804 3.729271 5.157248 4.271175 11 H 3.059197 2.847519 2.641085 4.028954 3.738292 12 C 3.305642 3.367570 2.514614 4.280562 4.402297 13 C 2.934454 3.305642 2.116453 3.737821 4.314443 14 H 4.314443 4.402297 3.446707 5.261852 5.432193 15 H 3.737821 4.280563 2.869084 4.371904 5.261852 16 H 2.116453 2.514614 1.586356 2.869084 3.446707 6 7 8 9 10 6 C 0.000000 7 C 1.559367 0.000000 8 H 1.084332 2.130261 0.000000 9 H 1.086668 2.177882 1.738297 0.000000 10 H 2.130261 1.084332 2.304399 2.506351 0.000000 11 H 2.177882 1.086668 2.506351 3.068198 1.738297 12 C 2.637700 1.523169 3.496804 2.847519 2.128524 13 C 3.052323 2.517879 4.093318 3.059197 3.290406 14 H 3.551753 2.192640 4.271175 3.738292 2.394563 15 H 4.113338 3.517516 5.157248 4.028954 4.202557 16 H 2.647467 2.676531 3.729271 2.641086 3.582451 11 12 13 14 15 11 H 0.000000 12 C 2.133235 0.000000 13 C 3.092236 1.314812 0.000000 14 H 2.617978 1.077430 2.087935 0.000000 15 H 4.030379 2.122532 1.070130 2.494695 0.000000 16 H 3.231843 2.029005 1.067928 3.006636 1.833928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403936 -1.144735 -0.426285 2 6 0 1.678493 0.012897 0.133391 3 1 0 0.383795 -1.312172 -0.694142 4 1 0 2.104957 -1.936632 -0.589526 5 1 0 2.677293 0.254196 0.457473 6 6 0 0.657397 1.106383 0.419209 7 6 0 -0.657396 1.106383 -0.419209 8 1 0 1.127598 2.066292 0.236826 9 1 0 0.412464 1.081044 1.477610 10 1 0 -1.127597 2.066292 -0.236826 11 1 0 -0.412464 1.081044 -1.477610 12 6 0 -1.678493 0.012897 -0.133391 13 6 0 -1.403936 -1.144735 0.426285 14 1 0 -2.677293 0.254197 -0.457473 15 1 0 -2.104958 -1.936631 0.589526 16 1 0 -0.383796 -1.312172 0.694141 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1278232 3.0174010 2.1520324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4023409101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.664560497 A.U. after 11 cycles Convg = 0.4165D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004099011 0.006883583 -0.002942554 2 6 -0.003883958 0.002775743 -0.004827599 3 1 -0.003417349 0.020111163 0.014382411 4 1 -0.003417989 0.003595612 -0.001552366 5 1 -0.000119323 -0.000935196 0.002164272 6 6 0.004247532 0.001618722 0.002991342 7 6 -0.004515697 -0.002847690 0.001053093 8 1 -0.002608533 0.001114154 -0.000121415 9 1 0.001656760 -0.001259078 -0.000019934 10 1 0.002643240 -0.000955109 -0.000401976 11 1 -0.001687331 0.001118988 0.000480952 12 6 0.004538553 0.000224083 -0.005044535 13 6 -0.003457478 -0.003943350 -0.006733511 14 1 -0.000177693 -0.000425959 0.002315136 15 1 0.003710400 -0.002255534 -0.002857664 16 1 0.002389855 -0.024820131 0.001114349 ------------------------------------------------------------------- Cartesian Forces: Max 0.024820131 RMS 0.005832832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013077195 RMS 0.002567461 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.31D-02 DEPred=-1.10D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.4000D+00 1.5246D+00 Trust test= 1.20D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00893 0.01479 0.01603 0.01821 Eigenvalues --- 0.02605 0.03167 0.03210 0.03598 0.03638 Eigenvalues --- 0.04143 0.04838 0.05266 0.05852 0.09989 Eigenvalues --- 0.10044 0.12059 0.12103 0.12736 0.12882 Eigenvalues --- 0.15985 0.16053 0.16149 0.18064 0.19303 Eigenvalues --- 0.21625 0.26736 0.27170 0.27864 0.29078 Eigenvalues --- 0.32296 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37620 0.50147 Eigenvalues --- 0.51049 0.68353 RFO step: Lambda=-1.20955245D-02 EMin= 5.17251389D-03 Quartic linear search produced a step of 1.45869. Iteration 1 RMS(Cart)= 0.06698129 RMS(Int)= 0.04750907 Iteration 2 RMS(Cart)= 0.03031126 RMS(Int)= 0.00946438 Iteration 3 RMS(Cart)= 0.00778555 RMS(Int)= 0.00386663 Iteration 4 RMS(Cart)= 0.00002873 RMS(Int)= 0.00386653 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00386653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48463 0.00146 0.04084 -0.04102 -0.00081 2.48382 R2 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 R3 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R4 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R5 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R6 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R7 3.99952 0.01033 0.34198 0.14177 0.48385 4.48337 R8 2.99778 0.01308 0.26009 0.14826 0.40977 3.40755 R9 2.94678 -0.00122 0.01919 -0.03267 -0.01397 2.93281 R10 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R11 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R12 2.04909 0.00132 0.00813 -0.00148 0.00666 2.05575 R13 2.05350 0.00051 0.00692 -0.00515 0.00177 2.05527 R14 2.87837 -0.00019 0.00400 -0.01369 -0.01142 2.86695 R15 2.48463 0.00146 0.04083 -0.04102 -0.00081 2.48382 R16 2.03605 -0.00063 -0.00152 -0.00153 -0.00305 2.03300 R17 2.02225 0.00139 0.00302 0.00109 0.00411 2.02637 R18 2.01809 -0.00052 0.05261 -0.05371 0.00107 2.01916 A1 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A2 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A3 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A4 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A5 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A6 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A7 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A8 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A9 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 A10 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A11 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A12 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A13 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A14 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A15 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A16 1.84958 0.00215 -0.04189 0.03805 -0.00503 1.84455 A17 1.91095 -0.00255 0.03848 -0.03693 0.00258 1.91353 A18 2.05369 0.00139 0.01722 -0.00648 0.01071 2.06440 A19 1.85689 0.00029 -0.01865 0.00919 -0.00908 1.84781 A20 1.88943 -0.00278 0.01393 -0.02526 -0.01002 1.87941 A21 1.89349 0.00141 -0.01331 0.02317 0.00794 1.90143 A22 2.17970 -0.00149 -0.00339 0.01231 0.00844 2.18814 A23 1.98693 0.00276 -0.00205 0.01175 0.00962 1.99655 A24 2.11624 -0.00127 0.00633 -0.02403 -0.01776 2.09848 A25 1.59149 -0.00058 -0.02148 -0.00342 -0.02287 1.56862 A26 2.18407 0.00188 0.04574 0.03299 0.08493 2.26900 A27 2.18913 -0.00290 -0.01870 -0.03042 -0.04974 2.13939 A28 2.03117 0.00176 0.03107 0.02816 0.06128 2.09245 A29 2.06177 0.00117 -0.01297 0.00270 -0.01215 2.04962 A30 2.29388 -0.00240 -0.01184 -0.02105 -0.04530 2.24858 D1 3.11424 -0.00002 -0.03656 -0.01060 -0.05661 3.05762 D2 0.00091 -0.00004 -0.06680 -0.01230 -0.08788 -0.08697 D3 0.02458 -0.00102 -0.02066 -0.02098 -0.04386 -0.01928 D4 -3.08875 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D5 2.40091 -0.00114 0.00871 -0.00020 0.01620 2.41712 D6 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D7 -0.90936 0.00187 0.16669 0.07329 0.23687 -0.67249 D8 2.18425 0.00266 0.15175 0.08177 0.22343 2.40768 D9 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D10 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D11 -0.39506 0.00083 0.01073 -0.00259 0.00600 -0.38905 D12 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D13 1.78533 -0.00036 0.06459 -0.03794 0.02518 1.81050 D14 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D15 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D16 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 D17 1.77840 -0.00062 -0.10960 -0.06408 -0.17516 1.60324 D18 -2.12503 -0.00397 -0.12344 -0.08624 -0.20717 -2.33220 D19 -2.91661 0.00062 0.07311 0.02038 0.09258 -2.82403 D20 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D21 1.25128 0.00165 0.07641 0.02762 0.10266 1.35394 D22 -0.80132 -0.00041 0.06982 0.01314 0.08249 -0.71883 D23 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D24 -2.91661 0.00062 0.07311 0.02038 0.09258 -2.82403 D25 1.19488 -0.00017 0.04543 0.02601 0.07058 1.26546 D26 -3.09212 0.00007 0.02105 0.03889 0.05867 -3.03344 D27 -0.92042 0.00086 0.04873 0.03325 0.08067 -0.83975 D28 -0.39506 0.00083 0.01073 -0.00259 0.00600 -0.38905 D29 2.77295 0.00086 -0.01775 -0.00366 -0.02326 2.74969 D30 -2.48960 -0.00074 0.04308 -0.02829 0.01336 -2.47624 D31 0.67840 -0.00071 0.01460 -0.02935 -0.01590 0.66250 D32 1.78533 -0.00036 0.06459 -0.03794 0.02518 1.81050 D33 -1.32985 -0.00032 0.03611 -0.03901 -0.00409 -1.33394 D34 -0.71242 -0.00116 -0.02153 -0.00190 -0.01506 -0.72748 D35 -3.08875 -0.00104 -0.05090 -0.02268 -0.07512 3.11931 D36 0.00091 -0.00004 -0.06680 -0.01230 -0.08788 -0.08697 D37 2.40091 -0.00114 0.00871 -0.00020 0.01621 2.41712 D38 0.02458 -0.00102 -0.02066 -0.02098 -0.04386 -0.01928 D39 3.11424 -0.00002 -0.03656 -0.01060 -0.05661 3.05762 D40 -0.90936 0.00187 0.16669 0.07329 0.23687 -0.67249 D41 2.18425 0.00266 0.15175 0.08177 0.22343 2.40769 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.419397 0.001800 NO RMS Displacement 0.095671 0.001200 NO Predicted change in Energy=-9.689353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378110 -0.498392 3.268707 2 6 0 -0.826516 -0.525684 2.033481 3 1 0 0.566269 -0.940319 3.502216 4 1 0 -0.950044 -0.096425 4.081823 5 1 0 -1.809268 -0.152015 1.805553 6 6 0 -0.062681 -1.052838 0.833341 7 6 0 1.485767 -1.115689 0.916913 8 1 0 -0.285551 -0.404238 -0.011097 9 1 0 -0.454431 -2.032069 0.567789 10 1 0 1.832787 -1.195336 -0.111027 11 1 0 1.870507 -0.168586 1.288196 12 6 0 2.117731 -2.247180 1.705596 13 6 0 1.524566 -2.937878 2.653588 14 1 0 3.133893 -2.467736 1.429643 15 1 0 2.008366 -3.743747 3.169683 16 1 0 0.543287 -2.665059 2.976602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314381 0.000000 3 H 1.068494 2.066145 0.000000 4 H 1.072307 2.096480 1.829565 0.000000 5 H 2.075815 1.075816 3.023783 2.433672 0.000000 6 C 2.517522 1.517126 2.744291 3.500682 2.192543 7 C 3.063663 2.634669 2.749549 4.121738 3.546210 8 H 3.282460 2.118416 3.654634 4.157919 2.384438 9 H 3.106919 2.134454 3.293115 4.042373 2.627212 10 H 4.098341 3.481269 3.837268 5.150897 4.245746 11 H 3.014544 2.820797 2.683000 3.970524 3.716002 12 C 3.425026 3.426317 2.709753 4.436603 4.452081 13 C 3.154305 3.425026 2.372497 4.029566 4.426584 14 H 4.426584 4.452081 3.636105 5.416246 5.471628 15 H 4.029566 4.436603 3.170084 4.784051 5.416246 16 H 2.372497 2.709753 1.803199 3.170083 3.636104 6 7 8 9 10 6 C 0.000000 7 C 1.551975 0.000000 8 H 1.087854 2.122483 0.000000 9 H 1.087602 2.173939 1.735933 0.000000 10 H 2.122483 1.087854 2.263444 2.528296 0.000000 11 H 2.173939 1.087602 2.528296 3.065435 1.735933 12 C 2.634669 1.517126 3.481269 2.820797 2.118416 13 C 3.063663 2.517522 4.098341 3.014544 3.282460 14 H 3.546209 2.192542 4.245746 3.716002 2.384438 15 H 4.121738 3.500682 5.150897 3.970524 4.157919 16 H 2.749550 2.744291 3.837268 2.683001 3.654634 11 12 13 14 15 11 H 0.000000 12 C 2.134454 0.000000 13 C 3.106919 1.314381 0.000000 14 H 2.627212 1.075816 2.075815 0.000000 15 H 4.042373 2.096480 1.072307 2.433672 0.000000 16 H 3.293115 2.066145 1.068493 3.023783 1.829565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514133 -1.116542 -0.441375 2 6 0 1.703791 0.026645 0.178908 3 1 0 0.527782 -1.407951 -0.730978 4 1 0 2.308904 -1.812550 -0.625100 5 1 0 2.681683 0.290489 0.541528 6 6 0 0.633792 1.068042 0.447732 7 6 0 -0.633792 1.068042 -0.447732 8 1 0 1.086550 2.048465 0.316551 9 1 0 0.342152 1.012678 1.494040 10 1 0 -1.086550 2.048465 -0.316551 11 1 0 -0.342152 1.012678 -1.494040 12 6 0 -1.703791 0.026645 -0.178908 13 6 0 -1.514133 -1.116542 0.441375 14 1 0 -2.681683 0.290490 -0.541528 15 1 0 -2.308904 -1.812550 0.625100 16 1 0 -0.527782 -1.407951 0.730977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2626169 2.8051296 2.0936792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6547041296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.677737215 A.U. after 11 cycles Convg = 0.6574D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002101254 0.000435235 0.002035604 2 6 0.003500280 0.001331451 -0.002825751 3 1 0.001579087 0.012075820 0.005142566 4 1 -0.001258896 0.000168195 -0.000124653 5 1 -0.000020999 0.001178714 0.000606720 6 6 -0.000689075 -0.000773148 -0.002559175 7 6 0.000964581 0.002035751 -0.001596008 8 1 -0.002150317 0.000054674 0.001591703 9 1 0.002013287 -0.000926719 0.000306444 10 1 0.001942622 -0.001006484 0.001540643 11 1 -0.002068251 0.000674843 0.000522479 12 6 -0.003081631 0.000587174 -0.003488333 13 6 0.001854328 -0.001567148 0.001689413 14 1 -0.000009220 -0.001317207 -0.000150912 15 1 0.001270046 -0.000117063 -0.000043655 16 1 -0.001744590 -0.012834087 -0.002647086 ------------------------------------------------------------------- Cartesian Forces: Max 0.012834087 RMS 0.003086919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007754043 RMS 0.001458362 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.32D-02 DEPred=-9.69D-03 R= 1.36D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 2.5641D+00 3.1923D+00 Trust test= 1.36D+00 RLast= 1.06D+00 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00851 0.01253 0.01568 0.01589 Eigenvalues --- 0.02455 0.02830 0.03170 0.03571 0.03595 Eigenvalues --- 0.04198 0.05011 0.05247 0.05794 0.10098 Eigenvalues --- 0.10169 0.11855 0.12178 0.12550 0.12811 Eigenvalues --- 0.16000 0.16100 0.16261 0.18261 0.19073 Eigenvalues --- 0.21995 0.26539 0.27516 0.27886 0.29616 Eigenvalues --- 0.32069 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37267 0.37672 0.50640 Eigenvalues --- 0.50951 0.68141 RFO step: Lambda=-2.89473173D-03 EMin= 5.13913674D-03 Quartic linear search produced a step of 0.71559. Iteration 1 RMS(Cart)= 0.06731854 RMS(Int)= 0.03357754 Iteration 2 RMS(Cart)= 0.02552723 RMS(Int)= 0.00416720 Iteration 3 RMS(Cart)= 0.00026082 RMS(Int)= 0.00416208 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00416208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48382 0.00182 -0.00058 0.00761 0.00646 2.49028 R2 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 R3 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R4 4.48337 0.00322 0.34624 0.05001 0.39702 4.88039 R5 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R6 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R7 4.48337 0.00322 0.34624 0.05001 0.39702 4.88039 R8 3.40755 0.00775 0.29323 0.07172 0.36588 3.77343 R9 2.93281 -0.00056 -0.01000 -0.00399 -0.01562 2.91718 R10 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R11 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05622 R12 2.05575 -0.00076 0.00476 -0.00512 -0.00035 2.05539 R13 2.05527 0.00003 0.00126 -0.00031 0.00095 2.05622 R14 2.86695 0.00009 -0.00817 0.00251 -0.00854 2.85842 R15 2.48382 0.00182 -0.00058 0.00760 0.00646 2.49028 R16 2.03300 0.00030 -0.00218 0.00230 0.00011 2.03311 R17 2.02637 0.00064 0.00294 0.00056 0.00350 2.02987 R18 2.01916 0.00092 0.00077 0.00971 0.01364 2.03280 A1 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A2 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881 A3 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A4 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A5 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A6 2.09848 -0.00187 -0.01271 -0.01303 -0.02570 2.07278 A7 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A8 1.99655 -0.00014 0.00688 -0.01201 -0.00516 1.99140 A9 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 A10 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A11 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A12 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A13 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A14 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A15 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A16 1.84455 0.00212 -0.00360 0.02125 0.01603 1.86059 A17 1.91353 -0.00094 0.00184 -0.00772 -0.00411 1.90942 A18 2.06440 -0.00157 0.00767 -0.02482 -0.01773 2.04667 A19 1.84781 0.00011 -0.00649 0.00919 0.00270 1.85051 A20 1.87941 -0.00122 -0.00717 -0.00621 -0.01134 1.86807 A21 1.90143 0.00165 0.00568 0.01205 0.01605 1.91748 A22 2.18814 0.00200 0.00604 0.02506 0.03079 2.21893 A23 1.99655 -0.00014 0.00688 -0.01201 -0.00515 1.99140 A24 2.09848 -0.00187 -0.01271 -0.01303 -0.02570 2.07278 A25 1.56862 -0.00146 -0.01637 -0.00096 -0.01518 1.55344 A26 2.26900 0.00019 0.06078 0.00160 0.06974 2.33874 A27 2.13939 -0.00007 -0.03560 0.00705 -0.03057 2.10881 A28 2.09245 0.00002 0.04385 -0.00622 0.04061 2.13306 A29 2.04962 0.00010 -0.00869 0.00088 -0.00934 2.04028 A30 2.24858 -0.00276 -0.03242 -0.01639 -0.05945 2.18912 D1 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D2 -0.08697 0.00110 -0.06289 0.06294 -0.00925 -0.09622 D3 -0.01928 -0.00027 -0.03138 0.02070 -0.01280 -0.03208 D4 3.11931 0.00002 -0.05376 0.03096 -0.02379 3.09552 D5 2.41712 -0.00149 0.01160 0.02727 0.04673 2.46385 D6 -0.72748 -0.00121 -0.01078 0.03753 0.03575 -0.69173 D7 -0.67249 -0.00099 0.16950 -0.03015 0.13552 -0.53697 D8 2.40768 0.00003 0.15989 0.00045 0.14864 2.55633 D9 1.60324 -0.00002 -0.12534 -0.02465 -0.14986 1.45338 D10 -2.33220 -0.00169 -0.14825 -0.01359 -0.15740 -2.48960 D11 -0.38905 -0.00058 0.00430 -0.06237 -0.06078 -0.44983 D12 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D13 1.81050 -0.00167 0.01802 -0.08239 -0.06644 1.74406 D14 2.74969 -0.00031 -0.01665 -0.05263 -0.07136 2.67833 D15 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D16 -1.33394 -0.00140 -0.00293 -0.07266 -0.07702 -1.41096 D17 1.60324 -0.00002 -0.12534 -0.02465 -0.14986 1.45338 D18 -2.33220 -0.00169 -0.14825 -0.01359 -0.15740 -2.48960 D19 -2.82403 -0.00046 0.06625 0.04582 0.11030 -2.71373 D20 -0.83975 0.00031 0.05773 0.06378 0.11977 -0.71998 D21 1.35394 0.00046 0.07347 0.05310 0.12395 1.47789 D22 -0.71883 -0.00139 0.05903 0.03853 0.09665 -0.62218 D23 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D24 -2.82403 -0.00046 0.06625 0.04582 0.11030 -2.71373 D25 1.26546 -0.00062 0.05051 0.05649 0.10612 1.37158 D26 -3.03344 0.00015 0.04198 0.07446 0.11559 -2.91786 D27 -0.83975 0.00031 0.05772 0.06378 0.11977 -0.71998 D28 -0.38905 -0.00058 0.00430 -0.06237 -0.06078 -0.44983 D29 2.74969 -0.00031 -0.01665 -0.05263 -0.07136 2.67833 D30 -2.47624 -0.00135 0.00956 -0.06876 -0.06119 -2.53743 D31 0.66250 -0.00108 -0.01138 -0.05903 -0.07177 0.59073 D32 1.81050 -0.00167 0.01802 -0.08239 -0.06644 1.74406 D33 -1.33394 -0.00140 -0.00293 -0.07266 -0.07702 -1.41096 D34 -0.72748 -0.00121 -0.01078 0.03753 0.03575 -0.69173 D35 3.11931 0.00002 -0.05376 0.03096 -0.02379 3.09552 D36 -0.08697 0.00110 -0.06289 0.06294 -0.00925 -0.09622 D37 2.41712 -0.00149 0.01160 0.02727 0.04673 2.46385 D38 -0.01928 -0.00027 -0.03138 0.02070 -0.01280 -0.03208 D39 3.05762 0.00081 -0.04051 0.05267 0.00173 3.05936 D40 -0.67249 -0.00099 0.16950 -0.03015 0.13552 -0.53697 D41 2.40769 0.00003 0.15989 0.00045 0.14864 2.55633 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.290612 0.001800 NO RMS Displacement 0.083503 0.001200 NO Predicted change in Energy=-2.141614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418804 -0.421551 3.272502 2 6 0 -0.819298 -0.493149 2.019080 3 1 0 0.498264 -0.872632 3.608169 4 1 0 -1.026126 0.057360 4.017903 5 1 0 -1.781849 -0.088788 1.759277 6 6 0 -0.060265 -1.080708 0.850050 7 6 0 1.480326 -1.101682 0.945827 8 1 0 -0.309218 -0.483277 -0.024087 9 1 0 -0.423121 -2.084966 0.640817 10 1 0 1.854930 -1.123277 -0.075066 11 1 0 1.828674 -0.163912 1.373868 12 6 0 2.113508 -2.265990 1.674834 13 6 0 1.567298 -3.005378 2.619054 14 1 0 3.114613 -2.493666 1.353178 15 1 0 2.097217 -3.839013 3.041021 16 1 0 0.600422 -2.782560 3.034580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317798 0.000000 3 H 1.075713 2.098852 0.000000 4 H 1.074159 2.083538 1.832084 0.000000 5 H 2.063607 1.075876 3.038376 2.386183 0.000000 6 C 2.536003 1.512609 2.821784 3.501910 2.185051 7 C 3.079397 2.609684 2.846923 4.130778 3.511329 8 H 3.298988 2.105899 3.741244 4.140523 2.346199 9 H 3.113316 2.142532 3.335248 4.044488 2.661169 10 H 4.107128 3.454563 3.933140 5.142644 4.202516 11 H 2.953362 2.745259 2.695250 3.897404 3.631811 12 C 3.516690 3.444245 2.878931 4.554693 4.463311 13 C 3.323817 3.516690 2.582594 4.250058 4.523550 14 H 4.523550 4.463311 3.815497 5.545648 5.470255 15 H 4.250058 4.554693 3.417269 5.088349 5.545648 16 H 2.582594 2.878931 1.996814 3.417269 3.815497 6 7 8 9 10 6 C 0.000000 7 C 1.543707 0.000000 8 H 1.087667 2.127352 0.000000 9 H 1.088107 2.164021 1.737953 0.000000 10 H 2.127352 1.087667 2.257374 2.574268 0.000000 11 H 2.164021 1.088107 2.574268 3.049326 1.737953 12 C 2.609684 1.512609 3.454563 2.745260 2.105899 13 C 3.079398 2.536003 4.107129 2.953362 3.298988 14 H 3.511329 2.185051 4.202516 3.631811 2.346199 15 H 4.130778 3.501910 5.142644 3.897405 4.140523 16 H 2.846923 2.821784 3.933140 2.695250 3.741244 11 12 13 14 15 11 H 0.000000 12 C 2.142532 0.000000 13 C 3.113316 1.317798 0.000000 14 H 2.661169 1.075876 2.063607 0.000000 15 H 4.044488 2.083538 1.074159 2.386183 0.000000 16 H 3.335248 2.098852 1.075713 3.038376 1.832084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604972 -1.103893 -0.431282 2 6 0 1.710210 0.046847 0.202211 3 1 0 0.656563 -1.497236 -0.752158 4 1 0 2.470050 -1.715155 -0.609653 5 1 0 2.676014 0.351313 0.565572 6 6 0 0.604326 1.040706 0.480154 7 6 0 -0.604326 1.040705 -0.480154 8 1 0 1.046142 2.032991 0.423699 9 1 0 0.252874 0.926133 1.503547 10 1 0 -1.046142 2.032991 -0.423699 11 1 0 -0.252874 0.926132 -1.503547 12 6 0 -1.710210 0.046847 -0.202211 13 6 0 -1.604972 -1.103893 0.431282 14 1 0 -2.676014 0.351313 -0.565571 15 1 0 -2.470050 -1.715156 0.609653 16 1 0 -0.656563 -1.497236 0.752158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3492447 2.6718400 2.0479761 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4033385890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681670323 A.U. after 11 cycles Convg = 0.6565D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000735062 -0.002197435 0.000540289 2 6 0.001916917 0.001060585 0.002623551 3 1 -0.000887768 0.008967453 -0.000772109 4 1 0.000183686 -0.001461487 0.000549200 5 1 -0.000215785 0.001208835 0.000092311 6 6 -0.002097046 -0.001164034 -0.003238920 7 6 0.002429101 0.002685767 -0.001768990 8 1 -0.001070956 -0.000401124 0.001131064 9 1 0.000772953 0.000331974 0.000861142 10 1 0.000910869 -0.000332529 0.001283317 11 1 -0.000858683 -0.000724857 0.000431815 12 6 -0.002179805 -0.002265345 0.001341245 13 6 0.000583126 0.001500986 0.001751552 14 1 0.000247314 -0.001064359 -0.000567728 15 1 -0.000302321 0.000917811 0.001239952 16 1 0.001303461 -0.007062240 -0.005497692 ------------------------------------------------------------------- Cartesian Forces: Max 0.008967453 RMS 0.002267613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004126219 RMS 0.000980050 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.93D-03 DEPred=-2.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.3123D+00 2.7355D+00 Trust test= 1.84D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00813 0.00964 0.01510 0.01574 Eigenvalues --- 0.02380 0.02637 0.03240 0.03558 0.03577 Eigenvalues --- 0.04388 0.05222 0.05257 0.05833 0.09938 Eigenvalues --- 0.10013 0.11554 0.11937 0.12319 0.12743 Eigenvalues --- 0.15995 0.16067 0.16145 0.18321 0.18834 Eigenvalues --- 0.21947 0.26824 0.27756 0.27859 0.30362 Eigenvalues --- 0.32118 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37274 0.37666 0.50572 Eigenvalues --- 0.51240 0.68548 RFO step: Lambda=-1.07219388D-03 EMin= 4.50182704D-03 Quartic linear search produced a step of 0.25803. Iteration 1 RMS(Cart)= 0.02985701 RMS(Int)= 0.00061172 Iteration 2 RMS(Cart)= 0.00041655 RMS(Int)= 0.00051078 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R2 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 R3 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R4 4.88039 0.00110 0.10244 0.03530 0.13784 5.01823 R5 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R6 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R7 4.88039 0.00110 0.10244 0.03530 0.13784 5.01823 R8 3.77343 0.00413 0.09441 0.05786 0.15254 3.92597 R9 2.91718 0.00200 -0.00403 0.01245 0.00807 2.92525 R10 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R11 2.05622 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R12 2.05539 -0.00088 -0.00009 -0.00237 -0.00246 2.05293 R13 2.05622 -0.00073 0.00025 -0.00233 -0.00208 2.05414 R14 2.85842 0.00107 -0.00220 0.00714 0.00446 2.86288 R15 2.49028 -0.00202 0.00167 -0.00380 -0.00218 2.48809 R16 2.03311 0.00063 0.00003 0.00197 0.00200 2.03511 R17 2.02987 -0.00037 0.00090 -0.00160 -0.00070 2.02917 R18 2.03280 -0.00275 0.00352 -0.00878 -0.00476 2.02804 A1 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A2 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A3 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A4 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A5 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A6 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A7 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A8 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A9 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 A10 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A11 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A12 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A13 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A14 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A15 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A16 1.86059 0.00137 0.00414 0.01118 0.01514 1.87573 A17 1.90942 -0.00004 -0.00106 -0.00213 -0.00290 1.90652 A18 2.04667 -0.00118 -0.00457 -0.00256 -0.00750 2.03917 A19 1.85051 -0.00001 0.00070 0.00192 0.00257 1.85308 A20 1.86807 -0.00034 -0.00293 0.00047 -0.00195 1.86611 A21 1.91748 0.00032 0.00414 -0.00763 -0.00379 1.91369 A22 2.21893 0.00065 0.00794 0.00022 0.00779 2.22673 A23 1.99140 0.00012 -0.00133 0.00164 0.00048 1.99188 A24 2.07278 -0.00077 -0.00663 -0.00174 -0.00821 2.06457 A25 1.55344 -0.00030 -0.00392 -0.00163 -0.00553 1.54791 A26 2.33874 -0.00039 0.01799 -0.00714 0.01186 2.35060 A27 2.10881 0.00005 -0.00789 0.00478 -0.00342 2.10539 A28 2.13306 0.00046 0.01048 -0.00676 0.00406 2.13712 A29 2.04028 -0.00050 -0.00241 0.00257 -0.00005 2.04023 A30 2.18912 -0.00057 -0.01534 0.00123 -0.01516 2.17396 D1 3.05936 0.00067 0.00045 0.03223 0.03141 3.09077 D2 -0.09622 0.00094 -0.00239 0.04354 0.04012 -0.05611 D3 -0.03208 0.00055 -0.00330 0.01767 0.01421 -0.01787 D4 3.09552 0.00081 -0.00614 0.02898 0.02291 3.11844 D5 2.46385 -0.00025 0.01206 0.00979 0.02275 2.48660 D6 -0.69173 0.00001 0.00922 0.02111 0.03146 -0.66027 D7 -0.53697 -0.00130 0.03497 -0.04166 -0.00695 -0.54392 D8 2.55633 -0.00117 0.03835 -0.02756 0.00955 2.56588 D9 1.45338 0.00148 -0.03867 0.01914 -0.01935 1.43403 D10 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D11 -0.44983 -0.00001 -0.01568 -0.02130 -0.03739 -0.48721 D12 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D13 1.74406 -0.00075 -0.01714 -0.03318 -0.05074 1.69333 D14 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D15 0.59073 -0.00053 -0.01852 -0.02366 -0.04233 0.54841 D16 -1.41096 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 D17 1.45338 0.00148 -0.03867 0.01914 -0.01935 1.43403 D18 -2.48960 0.00080 -0.04061 0.01841 -0.02161 -2.51121 D19 -2.71373 -0.00053 0.02846 0.02538 0.05344 -2.66030 D20 -0.71998 0.00015 0.03090 0.03240 0.06295 -0.65703 D21 1.47789 -0.00039 0.03198 0.01785 0.04923 1.52712 D22 -0.62218 -0.00067 0.02494 0.03290 0.05764 -0.56453 D23 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D24 -2.71373 -0.00053 0.02846 0.02538 0.05344 -2.66030 D25 1.37158 0.00001 0.02738 0.03992 0.06716 1.43874 D26 -2.91786 0.00070 0.02983 0.04694 0.07668 -2.84118 D27 -0.71998 0.00015 0.03090 0.03240 0.06295 -0.65703 D28 -0.44983 -0.00001 -0.01568 -0.02130 -0.03739 -0.48721 D29 2.67833 0.00024 -0.01841 -0.01045 -0.02905 2.64928 D30 -2.53743 -0.00078 -0.01579 -0.03450 -0.05066 -2.58809 D31 0.59073 -0.00053 -0.01852 -0.02366 -0.04233 0.54841 D32 1.74406 -0.00075 -0.01714 -0.03317 -0.05074 1.69333 D33 -1.41096 -0.00050 -0.01987 -0.02233 -0.04240 -1.45336 D34 -0.69173 0.00001 0.00922 0.02111 0.03146 -0.66027 D35 3.09552 0.00081 -0.00614 0.02898 0.02291 3.11844 D36 -0.09622 0.00094 -0.00239 0.04354 0.04011 -0.05611 D37 2.46385 -0.00025 0.01206 0.00979 0.02275 2.48660 D38 -0.03208 0.00055 -0.00330 0.01767 0.01421 -0.01787 D39 3.05936 0.00067 0.00045 0.03223 0.03141 3.09077 D40 -0.53697 -0.00130 0.03497 -0.04166 -0.00695 -0.54392 D41 2.55633 -0.00117 0.03835 -0.02756 0.00955 2.56588 Item Value Threshold Converged? Maximum Force 0.004126 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.082893 0.001800 NO RMS Displacement 0.029909 0.001200 NO Predicted change in Energy=-6.591155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437694 -0.398751 3.272493 2 6 0 -0.818484 -0.472121 2.014255 3 1 0 0.477107 -0.836407 3.623694 4 1 0 -1.057182 0.084748 4.004262 5 1 0 -1.771889 -0.050438 1.744095 6 6 0 -0.062765 -1.087908 0.854588 7 6 0 1.481992 -1.098301 0.953856 8 1 0 -0.328754 -0.520738 -0.032969 9 1 0 -0.417488 -2.101148 0.684017 10 1 0 1.874007 -1.087920 -0.059261 11 1 0 1.817268 -0.174187 1.417733 12 6 0 2.114057 -2.280775 1.659110 13 6 0 1.586876 -3.025028 2.608697 14 1 0 3.107978 -2.516780 1.318219 15 1 0 2.130680 -3.855372 3.018366 16 1 0 0.620863 -2.822064 3.029851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316643 0.000000 3 H 1.073194 2.097988 0.000000 4 H 1.073789 2.080195 1.829591 0.000000 5 H 2.058495 1.076933 3.034571 2.374329 0.000000 6 C 2.542002 1.514969 2.832430 3.504916 2.188303 7 C 3.090412 2.609356 2.864684 4.141496 3.508595 8 H 3.309506 2.105546 3.757691 4.146861 2.337044 9 H 3.098188 2.141042 3.322885 4.026335 2.676486 10 H 4.113333 3.453721 3.946992 5.145799 4.197740 11 H 2.928382 2.718785 2.664738 3.875519 3.606088 12 C 3.557591 3.463691 2.936902 4.599152 4.481317 13 C 3.381840 3.557591 2.655535 4.313856 4.569138 14 H 4.569138 4.481317 3.880766 5.597440 5.484279 15 H 4.313856 4.599152 3.494978 5.163236 5.597440 16 H 2.655535 2.936902 2.077534 3.494978 3.880766 6 7 8 9 10 6 C 0.000000 7 C 1.547978 0.000000 8 H 1.086366 2.141543 0.000000 9 H 1.087005 2.164842 1.737711 0.000000 10 H 2.141543 1.086366 2.274762 2.613436 0.000000 11 H 2.164842 1.087005 2.613436 3.040667 1.737711 12 C 2.609356 1.514969 3.453721 2.718785 2.105546 13 C 3.090412 2.542002 4.113333 2.928382 3.309506 14 H 3.508595 2.188303 4.197740 3.606089 2.337044 15 H 4.141496 3.504916 5.145799 3.875519 4.146861 16 H 2.864684 2.832430 3.946992 2.664738 3.757691 11 12 13 14 15 11 H 0.000000 12 C 2.141042 0.000000 13 C 3.098188 1.316643 0.000000 14 H 2.676486 1.076933 2.058495 0.000000 15 H 4.026335 2.080195 1.073789 2.374329 0.000000 16 H 3.322885 2.097988 1.073194 3.034571 1.829591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637048 -1.100554 -0.423419 2 6 0 1.720119 0.055518 0.201196 3 1 0 0.703304 -1.504978 -0.764461 4 1 0 2.513988 -1.698239 -0.587041 5 1 0 2.685060 0.375479 0.556579 6 6 0 0.598615 1.032036 0.490632 7 6 0 -0.598615 1.032036 -0.490632 8 1 0 1.033834 2.027277 0.474156 9 1 0 0.232333 0.878454 1.502476 10 1 0 -1.033834 2.027277 -0.474156 11 1 0 -0.232333 0.878454 -1.502476 12 6 0 -1.720119 0.055518 -0.201196 13 6 0 -1.637048 -1.100554 0.423419 14 1 0 -2.685060 0.375479 -0.556579 15 1 0 -2.513988 -1.698239 0.587040 16 1 0 -0.703304 -1.504978 0.764461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3903167 2.6183678 2.0241790 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8661885691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682633930 A.U. after 10 cycles Convg = 0.5139D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312351 -0.001047237 0.000305703 2 6 -0.000252222 0.000781495 0.000784923 3 1 0.000456658 0.005639253 -0.000136505 4 1 0.000510080 -0.000871845 0.000834868 5 1 0.000056672 -0.000016739 -0.000181610 6 6 -0.000745825 -0.000503455 -0.001176529 7 6 0.000863605 0.001043231 -0.000599830 8 1 0.000198063 -0.000172462 0.000337005 9 1 0.000290901 0.000038669 0.000414717 10 1 -0.000243560 -0.000036047 0.000349172 11 1 -0.000337292 -0.000251279 0.000284957 12 6 0.000184001 -0.001094114 0.000243914 13 6 0.000234417 0.000689998 0.000869855 14 1 -0.000034871 0.000116642 -0.000147149 15 1 -0.000638969 0.000281155 0.001109029 16 1 -0.000229307 -0.004597265 -0.003292522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005639253 RMS 0.001274669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002727606 RMS 0.000522529 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -9.64D-04 DEPred=-6.59D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.6005D+00 1.0861D+00 Trust test= 1.46D+00 RLast= 3.62D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00344 0.00800 0.00960 0.01492 0.01568 Eigenvalues --- 0.02176 0.02652 0.03278 0.03362 0.03609 Eigenvalues --- 0.03861 0.05071 0.05245 0.06020 0.09883 Eigenvalues --- 0.10122 0.11414 0.11814 0.12202 0.12674 Eigenvalues --- 0.15957 0.16002 0.16215 0.18256 0.18413 Eigenvalues --- 0.21920 0.26934 0.27830 0.28034 0.30616 Eigenvalues --- 0.31920 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37310 0.37632 0.50551 Eigenvalues --- 0.51207 0.68755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.18570542D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77652 -0.77652 Iteration 1 RMS(Cart)= 0.02715348 RMS(Int)= 0.00036346 Iteration 2 RMS(Cart)= 0.00038254 RMS(Int)= 0.00014256 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R2 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 R3 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R4 5.01823 0.00048 0.10703 0.01695 0.12385 5.14208 R5 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R6 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R7 5.01823 0.00048 0.10703 0.01695 0.12385 5.14208 R8 3.92597 0.00273 0.11845 0.03970 0.15840 4.08437 R9 2.92525 0.00020 0.00627 -0.00091 0.00531 2.93056 R10 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R11 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R12 2.05293 -0.00041 -0.00191 -0.00067 -0.00258 2.05035 R13 2.05414 -0.00020 -0.00162 0.00013 -0.00149 2.05265 R14 2.86288 0.00049 0.00346 0.00159 0.00509 2.86797 R15 2.48809 -0.00015 -0.00169 0.00116 -0.00048 2.48761 R16 2.03511 -0.00001 0.00155 -0.00094 0.00061 2.03572 R17 2.02917 -0.00012 -0.00054 0.00004 -0.00050 2.02867 R18 2.02804 -0.00095 -0.00370 0.00063 -0.00305 2.02500 A1 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A2 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A3 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A4 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A5 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A6 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A7 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A8 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A9 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 A10 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A11 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A12 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A13 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A14 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A15 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A16 1.87573 0.00012 0.01176 -0.00553 0.00637 1.88211 A17 1.90652 -0.00010 -0.00225 -0.00168 -0.00400 1.90252 A18 2.03917 -0.00040 -0.00582 -0.00022 -0.00634 2.03283 A19 1.85308 0.00012 0.00199 0.00340 0.00536 1.85844 A20 1.86611 0.00006 -0.00152 0.00443 0.00308 1.86919 A21 1.91369 0.00024 -0.00294 0.00003 -0.00297 1.91072 A22 2.22673 -0.00012 0.00605 -0.00763 -0.00198 2.22474 A23 1.99188 -0.00013 0.00037 0.00082 0.00131 1.99319 A24 2.06457 0.00025 -0.00637 0.00686 0.00061 2.06518 A25 1.54791 -0.00029 -0.00429 -0.00924 -0.01365 1.53426 A26 2.35060 -0.00052 0.00921 -0.00656 0.00259 2.35319 A27 2.10539 0.00029 -0.00266 0.00665 0.00409 2.10948 A28 2.13712 0.00038 0.00315 -0.00490 -0.00212 2.13500 A29 2.04023 -0.00067 -0.00004 -0.00173 -0.00167 2.03856 A30 2.17396 -0.00067 -0.01177 -0.00264 -0.01443 2.15953 D1 3.09077 0.00039 0.02439 -0.00289 0.02164 3.11241 D2 -0.05611 0.00042 0.03115 0.00945 0.04079 -0.01532 D3 -0.01787 0.00030 0.01103 -0.00348 0.00766 -0.01022 D4 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D5 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48786 D6 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D7 -0.54392 -0.00088 -0.00540 -0.01928 -0.02439 -0.56831 D8 2.56588 -0.00078 0.00741 -0.01856 -0.01083 2.55504 D9 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D10 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D11 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D12 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D13 1.69333 -0.00017 -0.03940 -0.00362 -0.04304 1.65029 D14 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63763 D15 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53028 D16 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 D17 1.43403 0.00127 -0.01503 0.02855 0.01351 1.44754 D18 -2.51121 0.00089 -0.01678 0.02118 0.00438 -2.50683 D19 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D20 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D21 1.52712 0.00015 0.03823 0.01512 0.05321 1.58033 D22 -0.56453 -0.00003 0.04476 0.01787 0.06260 -0.50193 D23 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D24 -2.66030 0.00006 0.04150 0.01650 0.05791 -2.60239 D25 1.43874 0.00013 0.05215 0.01808 0.07024 1.50898 D26 -2.84118 0.00029 0.05954 0.01829 0.07788 -2.76329 D27 -0.65703 0.00022 0.04889 0.01671 0.06555 -0.59148 D28 -0.48721 0.00007 -0.02903 -0.00117 -0.03012 -0.51733 D29 2.64928 0.00011 -0.02256 0.01075 -0.01165 2.63763 D30 -2.58809 0.00013 -0.03934 0.00275 -0.03659 -2.62468 D31 0.54841 0.00016 -0.03287 0.01467 -0.01812 0.53029 D32 1.69333 -0.00017 -0.03940 -0.00362 -0.04304 1.65029 D33 -1.45336 -0.00013 -0.03292 0.00830 -0.02457 -1.47793 D34 -0.66027 -0.00045 0.02443 -0.00412 0.02040 -0.63987 D35 3.11844 0.00034 0.01779 0.00886 0.02680 -3.13795 D36 -0.05611 0.00042 0.03115 0.00945 0.04078 -0.01532 D37 2.48660 -0.00048 0.01767 -0.01645 0.00126 2.48786 D38 -0.01787 0.00030 0.01103 -0.00348 0.00766 -0.01022 D39 3.09077 0.00039 0.02439 -0.00289 0.02164 3.11241 D40 -0.54392 -0.00088 -0.00540 -0.01928 -0.02439 -0.56831 D41 2.56588 -0.00078 0.00741 -0.01856 -0.01083 2.55504 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.090165 0.001800 NO RMS Displacement 0.027208 0.001200 NO Predicted change in Energy=-4.162830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447775 -0.372301 3.269384 2 6 0 -0.820395 -0.452096 2.009359 3 1 0 0.472561 -0.792529 3.622483 4 1 0 -1.071451 0.108922 3.998705 5 1 0 -1.771629 -0.030700 1.729963 6 6 0 -0.064695 -1.097284 0.862209 7 6 0 1.482641 -1.094797 0.965562 8 1 0 -0.338305 -0.562059 -0.041060 9 1 0 -0.408838 -2.119164 0.731098 10 1 0 1.882941 -1.049424 -0.041873 11 1 0 1.802333 -0.184975 1.465446 12 6 0 2.117280 -2.294785 1.644213 13 6 0 1.598224 -3.045672 2.592698 14 1 0 3.110154 -2.525354 1.295612 15 1 0 2.146395 -3.872920 3.002119 16 1 0 0.627131 -2.858051 3.005089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316387 0.000000 3 H 1.071583 2.095184 0.000000 4 H 1.073525 2.082130 1.827055 0.000000 5 H 2.058907 1.077257 3.032887 2.378431 0.000000 6 C 2.542999 1.517664 2.828539 3.508005 2.191854 7 C 3.091295 2.608937 2.858471 4.143946 3.508118 8 H 3.317685 2.109200 3.759278 4.160219 2.339505 9 H 3.081548 2.140665 3.301050 4.010072 2.686375 10 H 4.105503 3.445632 3.934803 5.137750 4.187253 11 H 2.890029 2.691820 2.605805 3.842188 3.587056 12 C 3.593972 3.486942 2.979165 4.635671 4.500783 13 C 3.433792 3.593972 2.721071 4.365258 4.603289 14 H 4.603289 4.500783 3.920957 5.633111 5.499433 15 H 4.365258 4.635671 3.560250 5.215628 5.633111 16 H 2.721071 2.979165 2.161354 3.560250 3.920958 6 7 8 9 10 6 C 0.000000 7 C 1.550786 0.000000 8 H 1.084999 2.147776 0.000000 9 H 1.086215 2.163792 1.739477 0.000000 10 H 2.147776 1.084999 2.274084 2.644633 0.000000 11 H 2.163792 1.086215 2.644633 3.028140 1.739477 12 C 2.608937 1.517664 3.445632 2.691820 2.109200 13 C 3.091295 2.542999 4.105503 2.890029 3.317685 14 H 3.508118 2.191854 4.187253 3.587057 2.339505 15 H 4.143946 3.508005 5.137750 3.842188 4.160219 16 H 2.858471 2.828539 3.934802 2.605805 3.759278 11 12 13 14 15 11 H 0.000000 12 C 2.140665 0.000000 13 C 3.081548 1.316387 0.000000 14 H 2.686375 1.077257 2.058907 0.000000 15 H 4.010072 2.082130 1.073525 2.378431 0.000000 16 H 3.301050 2.095184 1.071583 3.032887 1.827055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664191 -1.092776 -0.422137 2 6 0 1.731594 0.063654 0.203164 3 1 0 0.740017 -1.493606 -0.787551 4 1 0 2.543947 -1.689050 -0.573611 5 1 0 2.690469 0.392489 0.567731 6 6 0 0.591310 1.019689 0.501584 7 6 0 -0.591310 1.019689 -0.501584 8 1 0 1.010672 2.020180 0.520968 9 1 0 0.208589 0.826589 1.499633 10 1 0 -1.010672 2.020180 -0.520968 11 1 0 -0.208589 0.826589 -1.499633 12 6 0 -1.731594 0.063654 -0.203164 13 6 0 -1.664191 -1.092776 0.422137 14 1 0 -2.690469 0.392489 -0.567731 15 1 0 -2.543947 -1.689050 0.573611 16 1 0 -0.740017 -1.493606 0.787552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4448281 2.5698569 2.0087991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5000887072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683207903 A.U. after 10 cycles Convg = 0.5828D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114974 -0.000003322 -0.000513266 2 6 -0.001381969 -0.000802095 -0.000117946 3 1 0.001269022 0.003113754 0.000594779 4 1 0.000500483 -0.000211588 0.000557415 5 1 0.000113160 -0.000483612 -0.000095959 6 6 0.000333012 0.000453950 0.000638672 7 6 -0.000390887 -0.000719183 0.000234198 8 1 0.000182364 -0.000007228 -0.000248131 9 1 -0.000424981 0.000093555 -0.000114397 10 1 -0.000151164 0.000150208 -0.000222406 11 1 0.000438844 -0.000030026 -0.000094673 12 6 0.001355674 0.000681617 0.000514430 13 6 -0.000052116 0.000291393 -0.000434786 14 1 -0.000118418 0.000459512 0.000175269 15 1 -0.000571640 -0.000114528 0.000515818 16 1 -0.001216357 -0.002872407 -0.001389017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113754 RMS 0.000826323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001839867 RMS 0.000414858 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -5.74D-04 DEPred=-4.16D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 3.37D-01 DXNew= 4.6005D+00 1.0122D+00 Trust test= 1.38D+00 RLast= 3.37D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00311 0.00786 0.00954 0.01396 0.01571 Eigenvalues --- 0.01957 0.02711 0.02920 0.03320 0.03681 Eigenvalues --- 0.03777 0.04954 0.05252 0.06217 0.09820 Eigenvalues --- 0.10089 0.11238 0.11781 0.12174 0.12592 Eigenvalues --- 0.15750 0.16001 0.16223 0.17798 0.18179 Eigenvalues --- 0.21932 0.27365 0.27888 0.28001 0.30920 Eigenvalues --- 0.32381 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37333 0.37676 0.50553 Eigenvalues --- 0.51127 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.63550361D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60709 -0.60172 -0.00537 Iteration 1 RMS(Cart)= 0.02212551 RMS(Int)= 0.00030652 Iteration 2 RMS(Cart)= 0.00028377 RMS(Int)= 0.00017788 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R2 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 R3 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R4 5.14208 -0.00001 0.07592 0.03241 0.10817 5.25024 R5 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R6 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R7 5.14208 -0.00001 0.07592 0.03241 0.10817 5.25024 R8 4.08437 0.00184 0.09698 0.05961 0.15675 4.24111 R9 2.93056 0.00012 0.00326 0.00455 0.00765 2.93821 R10 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R11 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R12 2.05035 0.00016 -0.00158 0.00030 -0.00128 2.04907 R13 2.05265 0.00006 -0.00092 -0.00014 -0.00106 2.05159 R14 2.86797 -0.00033 0.00312 -0.00006 0.00318 2.87115 R15 2.48761 0.00028 -0.00030 -0.00041 -0.00055 2.48706 R16 2.03572 -0.00026 0.00038 -0.00070 -0.00031 2.03541 R17 2.02867 -0.00001 -0.00031 -0.00004 -0.00035 2.02832 R18 2.02500 0.00035 -0.00187 0.00122 -0.00065 2.02435 A1 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A2 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A3 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A4 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A5 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A6 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A7 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A8 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A9 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 A10 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A11 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A12 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A13 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A14 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A15 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A16 1.88211 -0.00001 0.00395 0.00031 0.00450 1.88661 A17 1.90252 0.00018 -0.00244 0.00276 0.00020 1.90272 A18 2.03283 -0.00009 -0.00389 0.00279 -0.00137 2.03146 A19 1.85844 -0.00010 0.00327 -0.00276 0.00048 1.85892 A20 1.86919 0.00002 0.00186 -0.00079 0.00112 1.87031 A21 1.91072 0.00000 -0.00182 -0.00285 -0.00460 1.90613 A22 2.22474 -0.00032 -0.00116 -0.00428 -0.00555 2.21919 A23 1.99319 -0.00009 0.00080 0.00148 0.00229 1.99547 A24 2.06518 0.00041 0.00033 0.00288 0.00322 2.06840 A25 1.53426 -0.00035 -0.00832 -0.01470 -0.02307 1.51119 A26 2.35319 -0.00033 0.00164 -0.00204 -0.00056 2.35264 A27 2.10948 0.00015 0.00246 0.00312 0.00552 2.11500 A28 2.13500 0.00041 -0.00127 -0.00138 -0.00289 2.13211 A29 2.03856 -0.00056 -0.00101 -0.00183 -0.00260 2.03596 A30 2.15953 -0.00089 -0.00884 -0.00837 -0.01738 2.14215 D1 3.11241 0.00024 0.01331 -0.00417 0.00935 3.12176 D2 -0.01532 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D3 -0.01022 0.00014 0.00473 0.00186 0.00676 -0.00346 D4 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D5 2.48786 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D6 -0.63987 -0.00083 0.01256 -0.02054 -0.00772 -0.64759 D7 -0.56831 -0.00037 -0.01484 -0.00513 -0.01954 -0.58784 D8 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 D9 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D10 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D11 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D12 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D13 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64789 D14 2.63763 0.00009 -0.00723 0.01277 0.00586 2.64349 D15 0.53028 0.00015 -0.01123 0.01114 0.00007 0.53036 D16 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 D17 1.44754 0.00109 0.00810 0.03020 0.03829 1.48583 D18 -2.50683 0.00058 0.00254 0.01398 0.01670 -2.49013 D19 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D20 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D21 1.58033 0.00026 0.03257 -0.00164 0.03085 1.61119 D22 -0.50193 0.00017 0.03832 0.00050 0.03885 -0.46308 D23 1.50898 0.00013 0.04300 -0.00116 0.04192 1.55090 D24 -2.60239 0.00021 0.03544 -0.00057 0.03485 -2.56754 D25 1.50898 0.00013 0.04300 -0.00116 0.04192 1.55090 D26 -2.76329 0.00010 0.04769 -0.00282 0.04499 -2.71831 D27 -0.59148 0.00018 0.04013 -0.00223 0.03792 -0.55356 D28 -0.51733 0.00037 -0.01849 0.02046 0.00223 -0.51510 D29 2.63763 0.00009 -0.00723 0.01277 0.00586 2.64349 D30 -2.62468 0.00043 -0.02249 0.01883 -0.00356 -2.62824 D31 0.53029 0.00015 -0.01123 0.01114 0.00007 0.53036 D32 1.65029 0.00054 -0.02640 0.02394 -0.00240 1.64789 D33 -1.47793 0.00026 -0.01514 0.01625 0.00123 -1.47670 D34 -0.63987 -0.00083 0.01255 -0.02054 -0.00772 -0.64759 D35 -3.13795 -0.00015 0.01639 -0.00610 0.01053 -3.12742 D36 -0.01532 -0.00005 0.02498 -0.01213 0.01312 -0.00220 D37 2.48786 -0.00054 0.00089 -0.01258 -0.01149 2.47637 D38 -0.01022 0.00014 0.00472 0.00186 0.00676 -0.00346 D39 3.11241 0.00024 0.01331 -0.00417 0.00935 3.12176 D40 -0.56831 -0.00037 -0.01484 -0.00513 -0.01954 -0.58784 D41 2.55504 -0.00026 -0.00652 -0.01088 -0.01697 2.53807 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.088163 0.001800 NO RMS Displacement 0.022197 0.001200 NO Predicted change in Energy=-2.751562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449021 -0.344722 3.264560 2 6 0 -0.827484 -0.444436 2.008006 3 1 0 0.480949 -0.745875 3.613534 4 1 0 -1.071545 0.134213 3.996095 5 1 0 -1.783096 -0.036018 1.724936 6 6 0 -0.067245 -1.105015 0.870426 7 6 0 1.483893 -1.093015 0.976921 8 1 0 -0.346146 -0.590196 -0.042222 9 1 0 -0.406489 -2.130601 0.762091 10 1 0 1.889826 -1.025669 -0.026290 11 1 0 1.795835 -0.192552 1.497025 12 6 0 2.124758 -2.300665 1.639711 13 6 0 1.601056 -3.065980 2.573593 14 1 0 3.121942 -2.518566 1.295805 15 1 0 2.147733 -3.892510 2.985966 16 1 0 0.621606 -2.891582 2.970851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.071238 2.092984 0.000000 4 H 1.073340 2.084922 1.825143 0.000000 5 H 2.060461 1.077092 3.032589 2.386094 0.000000 6 C 2.540803 1.519348 2.820309 3.509147 2.194786 7 C 3.086971 2.612710 2.842205 4.141469 3.514254 8 H 3.317476 2.111011 3.751382 4.166410 2.344096 9 H 3.074658 2.138385 3.291768 4.003806 2.685031 10 H 4.094336 3.443830 3.912996 5.127829 4.187667 11 H 2.861244 2.684464 2.552391 3.817591 3.589595 12 C 3.618036 3.506702 3.002575 4.658061 4.517434 13 C 3.476419 3.618036 2.778309 4.405399 4.620970 14 H 4.620970 4.517434 3.935624 5.649260 5.514217 15 H 4.405399 4.658061 3.615705 5.253438 5.649260 16 H 2.778309 3.002575 2.244301 3.615705 3.935625 6 7 8 9 10 6 C 0.000000 7 C 1.554836 0.000000 8 H 1.084320 2.154187 0.000000 9 H 1.085656 2.167091 1.738795 0.000000 10 H 2.154187 1.084320 2.278039 2.667486 0.000000 11 H 2.167091 1.085656 2.667486 3.024300 1.738795 12 C 2.612710 1.519348 3.443830 2.684464 2.111011 13 C 3.086971 2.540803 4.094336 2.861244 3.317476 14 H 3.514254 2.194786 4.187667 3.589595 2.344096 15 H 4.141469 3.509147 5.127829 3.817590 4.166410 16 H 2.842205 2.820309 3.912995 2.552390 3.751382 11 12 13 14 15 11 H 0.000000 12 C 2.138385 0.000000 13 C 3.074659 1.316095 0.000000 14 H 2.685030 1.077092 2.060461 0.000000 15 H 4.003806 2.084922 1.073340 2.386094 0.000000 16 H 3.291769 2.092984 1.071238 3.032589 1.825143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684004 -1.081409 -0.430702 2 6 0 1.740457 0.065558 0.212249 3 1 0 0.765784 -1.472154 -0.820241 4 1 0 2.562598 -1.680387 -0.576838 5 1 0 2.692047 0.393858 0.595423 6 6 0 0.586749 1.008276 0.510004 7 6 0 -0.586749 1.008276 -0.510004 8 1 0 0.996088 2.011467 0.552426 9 1 0 0.195440 0.792664 1.499467 10 1 0 -0.996088 2.011467 -0.552425 11 1 0 -0.195440 0.792664 -1.499467 12 6 0 -1.740457 0.065558 -0.212249 13 6 0 -1.684004 -1.081409 0.430702 14 1 0 -2.692047 0.393858 -0.595424 15 1 0 -2.562598 -1.680387 0.576838 16 1 0 -0.765784 -1.472154 0.820242 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4917831 2.5295320 2.0015558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2296173875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.683636323 A.U. after 10 cycles Convg = 0.6046D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403706 -0.000041862 -0.000370387 2 6 -0.000692022 -0.001240367 -0.000514093 3 1 0.001576460 0.001957658 0.000823458 4 1 0.000272019 0.000187228 0.000221611 5 1 -0.000033636 -0.000729073 -0.000070399 6 6 0.001272855 0.000920063 0.001504214 7 6 -0.001410725 -0.001551905 0.000575130 8 1 0.000485985 0.000201115 -0.000612448 9 1 -0.000352574 -0.000189044 -0.000463656 10 1 -0.000400646 0.000189983 -0.000674620 11 1 0.000398864 0.000401183 -0.000234480 12 6 0.000703058 0.001290956 0.000347604 13 6 -0.000357229 0.000254898 -0.000330671 14 1 0.000015089 0.000644081 0.000350084 15 1 -0.000289753 -0.000268505 0.000045884 16 1 -0.001591451 -0.002026410 -0.000597227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026410 RMS 0.000817293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001581060 RMS 0.000480147 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.28D-04 DEPred=-2.75D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 4.6005D+00 7.9069D-01 Trust test= 1.56D+00 RLast= 2.64D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00263 0.00778 0.00779 0.01196 0.01575 Eigenvalues --- 0.01761 0.02780 0.02856 0.03341 0.03782 Eigenvalues --- 0.03841 0.04915 0.05248 0.06249 0.09815 Eigenvalues --- 0.10161 0.11033 0.11993 0.12216 0.12542 Eigenvalues --- 0.15645 0.16001 0.16217 0.17240 0.18194 Eigenvalues --- 0.22184 0.27622 0.27904 0.29599 0.31268 Eigenvalues --- 0.33065 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37327 0.37971 0.50567 Eigenvalues --- 0.51034 0.68860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.83956807D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683207902645 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.75351 0.00000 0.00340 0.24310 RFO step: Lambda=-7.04519146D-04 EMin= 2.63399075D-03 Iteration 1 RMS(Cart)= 0.02320900 RMS(Int)= 0.00050540 Iteration 2 RMS(Cart)= 0.00058567 RMS(Int)= 0.00020028 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R2 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 R3 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R4 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R5 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R6 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R7 5.25024 -0.00049 -0.09070 0.13299 0.04224 5.29249 R8 4.24111 0.00158 -0.11476 0.22079 0.10609 4.34721 R9 2.93821 -0.00152 -0.00516 0.00291 -0.00240 2.93581 R10 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R11 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R12 2.04907 0.00049 0.00155 -0.00038 0.00117 2.05024 R13 2.05159 0.00034 0.00113 -0.00036 0.00078 2.05237 R14 2.87115 -0.00072 -0.00312 0.00346 0.00030 2.87145 R15 2.48706 0.00055 0.00079 0.00048 0.00134 2.48840 R16 2.03541 -0.00023 -0.00056 -0.00055 -0.00111 2.03430 R17 2.02832 0.00008 0.00038 -0.00023 0.00015 2.02847 R18 2.02435 0.00068 0.00207 -0.00054 0.00165 2.02600 A1 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A2 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A3 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A4 2.03596 -0.00033 0.00107 -0.00182 -0.00061 2.03535 A5 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A6 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A7 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A8 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A9 2.14215 -0.00113 0.01153 -0.02902 -0.01795 2.12421 A10 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A11 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A12 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A13 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A14 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A15 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A16 1.88661 -0.00034 -0.00636 -0.00060 -0.00697 1.87964 A17 1.90272 0.00010 0.00164 -0.00041 0.00135 1.90407 A18 2.03146 -0.00016 0.00372 0.00038 0.00405 2.03551 A19 1.85892 -0.00010 -0.00206 -0.00007 -0.00215 1.85677 A20 1.87031 0.00028 -0.00056 0.00248 0.00206 1.87238 A21 1.90613 0.00021 0.00279 -0.00175 0.00099 1.90712 A22 2.21919 -0.00004 -0.00004 -0.00687 -0.00703 2.21216 A23 1.99547 -0.00026 -0.00100 0.00145 0.00055 1.99603 A24 2.06840 0.00031 0.00105 0.00538 0.00653 2.07493 A25 1.51119 -0.00060 0.01040 -0.04046 -0.03066 1.48053 A26 2.35264 -0.00014 -0.00339 -0.00441 -0.00754 2.34510 A27 2.11500 0.00012 -0.00154 0.00826 0.00646 2.12146 A28 2.13211 0.00022 0.00025 -0.00645 -0.00601 2.12610 A29 2.03596 -0.00033 0.00106 -0.00182 -0.00061 2.03535 A30 2.14215 -0.00113 0.01153 -0.02902 -0.01795 2.12421 D1 3.12176 0.00017 -0.01528 0.00221 -0.01336 3.10840 D2 -0.00220 -0.00016 -0.02304 0.00527 -0.01788 -0.02009 D3 -0.00346 -0.00008 -0.00701 0.00277 -0.00414 -0.00760 D4 -3.12742 -0.00041 -0.01477 0.00584 -0.00867 -3.13609 D5 2.47637 -0.00073 -0.00301 -0.03432 -0.03702 2.43936 D6 -0.64759 -0.00106 -0.01077 -0.03126 -0.04154 -0.68913 D7 -0.58784 -0.00028 0.01252 -0.03329 -0.02056 -0.60840 D8 2.53807 -0.00003 0.00453 -0.03374 -0.02927 2.50880 D9 1.48583 0.00077 -0.00806 0.07459 0.06646 1.55230 D10 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45725 D11 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47372 D12 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D13 1.64789 0.00051 0.02353 0.02375 0.04711 1.69501 D14 2.64349 0.00000 0.00849 0.02838 0.03698 2.68047 D15 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D16 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 D17 1.48583 0.00077 -0.00806 0.07459 0.06646 1.55230 D18 -2.49013 0.00009 0.00006 0.03240 0.03287 -2.45725 D19 -2.56754 0.00028 -0.03586 0.02560 -0.01043 -2.57797 D20 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D21 1.61119 0.00028 -0.03269 0.02256 -0.01046 1.60073 D22 -0.46308 0.00027 -0.03902 0.02863 -0.01040 -0.47348 D23 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D24 -2.56754 0.00028 -0.03586 0.02560 -0.01043 -2.57797 D25 1.55090 0.00003 -0.04397 0.02801 -0.01596 1.53494 D26 -2.71831 -0.00021 -0.04893 0.02739 -0.02152 -2.73982 D27 -0.55356 0.00003 -0.04081 0.02498 -0.01599 -0.56955 D28 -0.51510 0.00032 0.01596 0.02547 0.04139 -0.47371 D29 2.64349 0.00000 0.00849 0.02838 0.03698 2.68048 D30 -2.62824 0.00065 0.02221 0.02409 0.04618 -2.58206 D31 0.53036 0.00033 0.01474 0.02701 0.04177 0.57213 D32 1.64789 0.00051 0.02353 0.02375 0.04711 1.69501 D33 -1.47670 0.00019 0.01606 0.02666 0.04271 -1.43399 D34 -0.64759 -0.00106 -0.01077 -0.03126 -0.04154 -0.68913 D35 -3.12742 -0.00041 -0.01477 0.00583 -0.00867 -3.13609 D36 -0.00220 -0.00016 -0.02304 0.00527 -0.01788 -0.02009 D37 2.47637 -0.00073 -0.00301 -0.03432 -0.03702 2.43936 D38 -0.00346 -0.00008 -0.00701 0.00277 -0.00414 -0.00760 D39 3.12176 0.00017 -0.01527 0.00221 -0.01336 3.10840 D40 -0.58784 -0.00028 0.01252 -0.03329 -0.02056 -0.60840 D41 2.53807 -0.00003 0.00453 -0.03374 -0.02927 2.50880 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.084939 0.001800 NO RMS Displacement 0.023479 0.001200 NO Predicted change in Energy=-1.900376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433894 -0.326812 3.261356 2 6 0 -0.834029 -0.455414 2.013427 3 1 0 0.510755 -0.709196 3.594287 4 1 0 -1.049171 0.146872 4.002496 5 1 0 -1.804837 -0.080966 1.737412 6 6 0 -0.066928 -1.107590 0.875391 7 6 0 1.482884 -1.093614 0.982399 8 1 0 -0.339214 -0.587037 -0.036737 9 1 0 -0.405588 -2.132570 0.755940 10 1 0 1.882402 -1.031081 -0.024362 11 1 0 1.795612 -0.187473 1.492941 12 6 0 2.130192 -2.294781 1.651050 13 6 0 1.587096 -3.078543 2.559201 14 1 0 3.140349 -2.488899 1.333616 15 1 0 2.125229 -3.905762 2.981518 16 1 0 0.595714 -2.910324 2.931071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316805 0.000000 3 H 1.072111 2.090925 0.000000 4 H 1.073420 2.089361 1.825611 0.000000 5 H 2.064542 1.076505 3.033913 2.398656 0.000000 6 C 2.537146 1.519508 2.807994 3.509596 2.194849 7 C 3.075007 2.615035 2.813320 4.131718 3.522018 8 H 3.309699 2.113136 3.731181 4.166302 2.356219 9 H 3.088474 2.139553 3.304828 4.018729 2.670255 10 H 4.081319 3.444267 3.883252 5.118328 4.195510 11 H 2.849106 2.694014 2.517679 3.808207 3.610311 12 C 3.611166 3.507305 2.985435 4.647506 4.515848 13 C 3.485605 3.611166 2.800663 4.408662 4.600653 14 H 4.600653 4.515848 3.897786 5.623369 5.515075 15 H 4.408662 4.647506 3.633186 5.248147 5.623369 16 H 2.800664 2.985435 2.300443 3.633187 3.897786 6 7 8 9 10 6 C 0.000000 7 C 1.553565 0.000000 8 H 1.084939 2.148324 0.000000 9 H 1.086068 2.167265 1.738221 0.000000 10 H 2.148325 1.084939 2.265591 2.656510 0.000000 11 H 2.167265 1.086068 2.656510 3.028506 1.738222 12 C 2.615035 1.519508 3.444267 2.694014 2.113136 13 C 3.075007 2.537146 4.081319 2.849106 3.309698 14 H 3.522018 2.194849 4.195510 3.610311 2.356219 15 H 4.131718 3.509596 5.118328 3.808207 4.166302 16 H 2.813320 2.807994 3.883251 2.517678 3.731180 11 12 13 14 15 11 H 0.000000 12 C 2.139553 0.000000 13 C 3.088474 1.316805 0.000000 14 H 2.670255 1.076505 2.064542 0.000000 15 H 4.018729 2.089361 1.073420 2.398656 0.000000 16 H 3.304829 2.090925 1.072111 3.033913 1.825611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684034 -1.071101 -0.448767 2 6 0 1.738927 0.057875 0.226786 3 1 0 0.764861 -1.440153 -0.859067 4 1 0 2.555427 -1.680316 -0.596286 5 1 0 2.681158 0.368620 0.644521 6 6 0 0.584463 1.003902 0.511658 7 6 0 -0.584463 1.003902 -0.511658 8 1 0 0.992264 2.008679 0.546478 9 1 0 0.189364 0.799116 1.502366 10 1 0 -0.992264 2.008679 -0.546477 11 1 0 -0.189364 0.799117 -1.502366 12 6 0 -1.738927 0.057875 -0.226787 13 6 0 -1.684034 -1.071101 0.448767 14 1 0 -2.681158 0.368620 -0.644521 15 1 0 -2.555427 -1.680316 0.596286 16 1 0 -0.764861 -1.440152 0.859067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4987545 2.5235312 2.0127108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3068456833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.684221403 A.U. after 10 cycles Convg = 0.8746D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392756 -0.001173761 -0.000874358 2 6 0.000943466 -0.001334616 0.000358751 3 1 0.001312109 0.002584365 0.000740266 4 1 -0.000055781 0.000031778 -0.000180545 5 1 -0.000184012 -0.000190478 0.000031899 6 6 0.000683944 0.000625240 0.000781333 7 6 -0.000749962 -0.000927792 0.000214346 8 1 -0.000158931 0.000267843 -0.000113618 9 1 -0.000205785 -0.000054291 -0.000333114 10 1 0.000181235 -0.000165623 -0.000222777 11 1 0.000242418 0.000222178 -0.000219385 12 6 -0.001028311 0.000945757 0.000920931 13 6 -0.000327014 0.001475071 -0.000117192 14 1 0.000171679 0.000133966 0.000154071 15 1 0.000078330 0.000071569 -0.000159558 16 1 -0.001296142 -0.002511207 -0.000981049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584365 RMS 0.000813642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988373 RMS 0.000487879 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -5.85D-04 DEPred=-1.90D-04 R= 3.08D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 4.6005D+00 7.5197D-01 Trust test= 3.08D+00 RLast= 2.51D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00166 0.00372 0.00782 0.01203 0.01583 Eigenvalues --- 0.01728 0.02366 0.02871 0.03334 0.03895 Eigenvalues --- 0.03922 0.04935 0.05255 0.06176 0.09846 Eigenvalues --- 0.10350 0.10821 0.11594 0.12545 0.13194 Eigenvalues --- 0.15679 0.15967 0.16000 0.16979 0.18311 Eigenvalues --- 0.22562 0.27099 0.27860 0.28374 0.31601 Eigenvalues --- 0.32506 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37269 0.37430 0.37696 0.50612 Eigenvalues --- 0.50886 0.70833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42010616D-04. Matrix for removal 2 Erem= -231.682633929854 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.83323 0.00000 0.00000 0.00000 0.16677 Point # 5 is marked for removal RFO step: Lambda=-1.45440764D-03 EMin= 1.66468246D-03 Iteration 1 RMS(Cart)= 0.05496016 RMS(Int)= 0.00294045 Iteration 2 RMS(Cart)= 0.00391089 RMS(Int)= 0.00123702 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00123700 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R2 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 R3 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R4 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R5 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R6 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R7 5.29249 -0.00081 -0.06873 0.13069 0.06121 5.35370 R8 4.34721 0.00199 -0.09569 0.32534 0.23064 4.57785 R9 2.93581 -0.00095 -0.00311 -0.00271 -0.00660 2.92921 R10 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R11 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R12 2.05024 0.00026 0.00086 0.00213 0.00299 2.05322 R13 2.05237 0.00015 0.00064 0.00126 0.00190 2.05427 R14 2.87145 -0.00100 -0.00217 -0.00136 -0.00336 2.86809 R15 2.48840 -0.00067 0.00031 0.00078 0.00175 2.49015 R16 2.03430 0.00009 -0.00020 -0.00114 -0.00134 2.03296 R17 2.02847 -0.00008 0.00023 -0.00053 -0.00029 2.02818 R18 2.02600 0.00010 0.00114 0.00174 0.00325 2.02924 A1 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A2 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A3 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A4 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A5 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A6 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A7 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A8 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A9 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 A10 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A11 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A12 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A13 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A14 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A15 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A16 1.87964 0.00033 -0.00318 -0.00389 -0.00631 1.87332 A17 1.90407 0.00019 0.00089 0.00371 0.00488 1.90895 A18 2.03551 -0.00059 0.00186 0.00598 0.00605 2.04156 A19 1.85677 -0.00015 -0.00104 -0.00496 -0.00622 1.85054 A20 1.87238 0.00005 -0.00072 -0.00042 0.00014 1.87251 A21 1.90712 0.00020 0.00173 -0.00158 0.00000 1.90712 A22 2.21216 0.00046 0.00113 -0.01014 -0.01096 2.20120 A23 1.99603 -0.00023 -0.00077 -0.00025 -0.00010 1.99593 A24 2.07493 -0.00023 -0.00036 0.01056 0.01111 2.08604 A25 1.48053 -0.00067 0.01216 -0.08340 -0.07433 1.40620 A26 2.34510 -0.00002 -0.00106 -0.01839 -0.01944 2.32566 A27 2.12146 -0.00012 -0.00211 0.01097 0.00800 2.12946 A28 2.12610 0.00031 0.00116 -0.01330 -0.01303 2.11307 A29 2.03535 -0.00018 0.00082 0.00209 0.00458 2.03993 A30 2.12421 -0.00137 0.01083 -0.06057 -0.05196 2.07225 D1 3.10840 0.00040 -0.00818 -0.01087 -0.01943 3.08897 D2 -0.02009 0.00017 -0.01270 -0.02707 -0.03915 -0.05923 D3 -0.00760 -0.00003 -0.00408 0.00057 -0.00291 -0.01051 D4 -3.13609 -0.00025 -0.00860 -0.01563 -0.02263 3.12447 D5 2.43936 -0.00070 0.00408 -0.08805 -0.08204 2.35732 D6 -0.68913 -0.00093 -0.00043 -0.10425 -0.10175 -0.79088 D7 -0.60840 -0.00041 0.01191 -0.06818 -0.05387 -0.66227 D8 2.50880 0.00000 0.00793 -0.07894 -0.06951 2.43929 D9 1.55230 0.00069 -0.01650 0.17403 0.15649 1.70878 D10 -2.45725 -0.00033 -0.00539 0.07766 0.07416 -2.38310 D11 -0.47372 0.00029 0.00398 0.10464 0.10893 -0.36479 D12 -2.58206 0.00022 0.00744 0.10606 0.11303 -2.46903 D13 1.69501 0.00027 0.00818 0.11290 0.12026 1.81526 D14 2.68047 0.00007 -0.00036 0.08899 0.09002 2.77049 D15 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D16 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33265 D17 1.55230 0.00069 -0.01650 0.17403 0.15649 1.70878 D18 -2.45725 -0.00033 -0.00539 0.07766 0.07416 -2.38310 D19 -2.57797 -0.00011 -0.02264 -0.03227 -0.05605 -2.63402 D20 -0.56955 -0.00002 -0.02509 -0.03826 -0.06422 -0.63377 D21 1.60073 -0.00004 -0.02049 -0.03271 -0.05537 1.54536 D22 -0.47348 -0.00018 -0.02480 -0.03182 -0.05673 -0.53021 D23 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D24 -2.57797 -0.00011 -0.02264 -0.03227 -0.05605 -2.63402 D25 1.53494 -0.00010 -0.02725 -0.03782 -0.06490 1.47004 D26 -2.73982 -0.00001 -0.02969 -0.04381 -0.07308 -2.81290 D27 -0.56955 -0.00002 -0.02509 -0.03826 -0.06422 -0.63377 D28 -0.47371 0.00029 0.00398 0.10464 0.10893 -0.36479 D29 2.68048 0.00007 -0.00036 0.08899 0.09001 2.77049 D30 -2.58206 0.00022 0.00744 0.10606 0.11303 -2.46903 D31 0.57213 0.00000 0.00310 0.09041 0.09412 0.66625 D32 1.69501 0.00027 0.00818 0.11290 0.12026 1.81526 D33 -1.43399 0.00005 0.00384 0.09725 0.10134 -1.33265 D34 -0.68913 -0.00093 -0.00043 -0.10425 -0.10175 -0.79088 D35 -3.13609 -0.00025 -0.00860 -0.01563 -0.02263 3.12447 D36 -0.02009 0.00017 -0.01270 -0.02707 -0.03914 -0.05923 D37 2.43936 -0.00070 0.00408 -0.08805 -0.08204 2.35732 D38 -0.00760 -0.00003 -0.00408 0.00057 -0.00291 -0.01051 D39 3.10840 0.00040 -0.00818 -0.01087 -0.01943 3.08897 D40 -0.60840 -0.00041 0.01191 -0.06818 -0.05387 -0.66227 D41 2.50880 0.00000 0.00793 -0.07894 -0.06951 2.43929 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.217281 0.001800 NO RMS Displacement 0.057356 0.001200 NO Predicted change in Energy=-8.910928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392114 -0.299254 3.254261 2 6 0 -0.840892 -0.493305 2.030598 3 1 0 0.587610 -0.629735 3.544143 4 1 0 -0.994891 0.158127 4.015417 5 1 0 -1.844075 -0.195947 1.780514 6 6 0 -0.065514 -1.109387 0.880498 7 6 0 1.480797 -1.094897 0.987430 8 1 0 -0.332932 -0.561937 -0.019119 9 1 0 -0.406612 -2.129564 0.723592 10 1 0 1.874963 -1.061486 -0.024519 11 1 0 1.800650 -0.172086 1.464758 12 6 0 2.133531 -2.273037 1.687019 13 6 0 1.547522 -3.095994 2.533035 14 1 0 3.169835 -2.418605 1.437573 15 1 0 2.070236 -3.920288 2.979359 16 1 0 0.528459 -2.945796 2.836448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317729 0.000000 3 H 1.073829 2.085677 0.000000 4 H 1.073264 2.094657 1.829517 0.000000 5 H 2.071423 1.075798 3.035070 2.416873 0.000000 6 C 2.529375 1.517728 2.784177 3.506858 2.192643 7 C 3.046206 2.615407 2.747897 4.107044 3.534384 8 H 3.284437 2.112836 3.680874 4.151405 2.378272 9 H 3.123224 2.138739 3.345664 4.051631 2.631018 10 H 4.058453 3.452855 3.818251 5.103392 4.223571 11 H 2.833145 2.720496 2.450459 3.798678 3.658455 12 C 3.568046 3.483200 2.922195 4.595544 4.488250 13 C 3.479096 3.568046 2.833056 4.387554 4.525427 14 H 4.525427 4.488250 3.782272 5.534417 5.495190 15 H 4.387554 4.595544 3.653067 5.205947 5.534417 16 H 2.833056 2.922195 2.422493 3.653068 3.782272 6 7 8 9 10 6 C 0.000000 7 C 1.550072 0.000000 8 H 1.086520 2.141682 0.000000 9 H 1.087073 2.168516 1.736232 0.000000 10 H 2.141682 1.086520 2.263709 2.627936 0.000000 11 H 2.168516 1.087073 2.627936 3.041883 1.736232 12 C 2.615407 1.517728 3.452855 2.720497 2.112836 13 C 3.046206 2.529375 4.058453 2.833145 3.284437 14 H 3.534384 2.192642 4.223571 3.658455 2.378272 15 H 4.107044 3.506858 5.103392 3.798678 4.151405 16 H 2.747897 2.784177 3.818251 2.450459 3.680873 11 12 13 14 15 11 H 0.000000 12 C 2.138739 0.000000 13 C 3.123224 1.317729 0.000000 14 H 2.631018 1.075798 2.071423 0.000000 15 H 4.051631 2.094657 1.073264 2.416873 0.000000 16 H 3.345665 2.085677 1.073829 3.035070 1.829517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669110 -1.050268 -0.490001 2 6 0 1.722426 0.033467 0.257719 3 1 0 0.750309 -1.360932 -0.950870 4 1 0 2.523798 -1.682535 -0.637116 5 1 0 2.644074 0.295033 0.747094 6 6 0 0.581900 1.002010 0.511931 7 6 0 -0.581900 1.002010 -0.511931 8 1 0 1.004442 2.002953 0.521721 9 1 0 0.184415 0.834229 1.509720 10 1 0 -1.004441 2.002953 -0.521721 11 1 0 -0.184415 0.834229 -1.509720 12 6 0 -1.722426 0.033467 -0.257719 13 6 0 -1.669110 -1.050268 0.490001 14 1 0 -2.644074 0.295033 -0.747094 15 1 0 -2.523798 -1.682535 0.637115 16 1 0 -0.750309 -1.360932 0.950871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4783617 2.5407044 2.0538504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8118249786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685262660 A.U. after 12 cycles Convg = 0.3163D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529187 -0.003388615 -0.001809496 2 6 0.003268304 0.000109905 0.001732430 3 1 0.000205961 0.003918845 0.001054069 4 1 -0.000349362 -0.000332183 -0.000311813 5 1 -0.000475375 0.000448258 0.000304155 6 6 -0.000591189 -0.000259173 -0.001032794 7 6 0.000701808 0.000766112 -0.000635517 8 1 -0.000445491 0.000310263 0.000638253 9 1 0.000565281 0.000100867 -0.000119331 10 1 0.000376144 -0.000628063 0.000407608 11 1 -0.000542614 0.000003012 -0.000222526 12 6 -0.003447526 -0.000931304 0.000970727 13 6 -0.000430644 0.003840184 0.000323450 14 1 0.000451256 -0.000558785 0.000059591 15 1 0.000372050 0.000436190 -0.000030494 16 1 -0.000187790 -0.003835512 -0.001328315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918845 RMS 0.001423339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639745 RMS 0.000744093 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.04D-03 DEPred=-8.91D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 4.6005D+00 1.8025D+00 Trust test= 1.17D+00 RLast= 6.01D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00350 0.00812 0.01245 0.01599 Eigenvalues --- 0.01799 0.02500 0.03105 0.03329 0.04212 Eigenvalues --- 0.04302 0.04998 0.05260 0.06385 0.09904 Eigenvalues --- 0.10293 0.10431 0.10893 0.12585 0.13013 Eigenvalues --- 0.15335 0.15734 0.16000 0.16936 0.18741 Eigenvalues --- 0.21733 0.26178 0.27697 0.28464 0.32400 Eigenvalues --- 0.33224 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37507 0.37651 0.50383 Eigenvalues --- 0.50803 0.71552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.55665987D-04. Matrix for removal 2 Erem= -231.683207902645 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.99735 0.00000 0.00000 0.00000 0.00265 Point # 5 is marked for removal RFO step: Lambda=-1.13571622D-03 EMin= 1.15595024D-03 Iteration 1 RMS(Cart)= 0.05003075 RMS(Int)= 0.00979296 Iteration 2 RMS(Cart)= 0.00909195 RMS(Int)= 0.00131258 Iteration 3 RMS(Cart)= 0.00006931 RMS(Int)= 0.00131133 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00131133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R2 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 R3 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R4 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R5 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R6 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R7 5.35370 -0.00097 -0.00089 0.12655 0.12527 5.47897 R8 4.57785 0.00264 -0.00173 0.32827 0.32657 4.90442 R9 2.92921 -0.00065 -0.00001 -0.00606 -0.00699 2.92222 R10 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R11 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R12 2.05322 -0.00026 0.00000 0.00126 0.00126 2.05449 R13 2.05427 -0.00025 0.00000 0.00052 0.00052 2.05479 R14 2.86809 -0.00039 -0.00001 0.00034 0.00062 2.86871 R15 2.49015 -0.00216 -0.00001 0.00008 0.00099 2.49114 R16 2.03296 0.00050 0.00001 0.00017 0.00017 2.03314 R17 2.02818 -0.00017 0.00000 -0.00057 -0.00057 2.02761 R18 2.02924 -0.00130 0.00000 -0.00149 -0.00136 2.02789 A1 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A2 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A3 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A4 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A5 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A6 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A7 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A8 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A9 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99792 A10 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A11 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A12 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A13 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A14 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A15 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A16 1.87332 0.00076 0.00001 -0.00013 0.00098 1.87430 A17 1.90895 0.00001 -0.00001 0.00018 0.00034 1.90928 A18 2.04156 -0.00124 -0.00001 0.00102 -0.00117 2.04040 A19 1.85054 -0.00004 0.00001 -0.00226 -0.00253 1.84801 A20 1.87251 0.00016 -0.00002 -0.00022 0.00093 1.87344 A21 1.90712 0.00046 0.00002 0.00102 0.00126 1.90837 A22 2.20120 0.00116 0.00007 -0.00103 -0.00226 2.19894 A23 1.99593 -0.00008 -0.00001 -0.00157 -0.00093 1.99500 A24 2.08604 -0.00108 -0.00006 0.00256 0.00311 2.08915 A25 1.40620 -0.00041 0.00038 -0.07721 -0.07869 1.32752 A26 2.32566 -0.00022 0.00007 -0.01815 -0.01942 2.30624 A27 2.12946 -0.00029 -0.00006 0.00400 0.00289 2.13235 A28 2.11307 0.00069 0.00006 -0.00731 -0.00846 2.10461 A29 2.03993 -0.00037 0.00000 0.00342 0.00566 2.04559 A30 2.07225 -0.00165 0.00027 -0.07231 -0.07433 1.99792 D1 3.08897 0.00065 0.00000 0.00072 0.00115 3.09012 D2 -0.05923 0.00077 0.00001 -0.00869 -0.00731 -0.06654 D3 -0.01051 -0.00003 -0.00002 -0.00228 -0.00169 -0.01220 D4 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D5 2.35732 -0.00072 0.00034 -0.07922 -0.07718 2.28014 D6 -0.79088 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D7 -0.66227 -0.00067 0.00031 -0.06664 -0.06319 -0.72546 D8 2.43929 -0.00002 0.00034 -0.06376 -0.06053 2.37876 D9 1.70878 0.00016 -0.00073 0.14495 0.14311 1.85189 D10 -2.38310 -0.00080 -0.00034 0.06214 0.06400 -2.31910 D11 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D12 -2.46903 -0.00026 -0.00032 0.09797 0.09750 -2.37153 D13 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D14 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86117 D15 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D16 -1.33265 -0.00041 -0.00032 0.09124 0.09131 -1.24134 D17 1.70878 0.00016 -0.00073 0.14495 0.14311 1.85189 D18 -2.38310 -0.00080 -0.00034 0.06214 0.06400 -2.31910 D19 -2.63402 -0.00064 -0.00007 -0.05336 -0.05441 -2.68842 D20 -0.63377 -0.00028 -0.00006 -0.05599 -0.05669 -0.69046 D21 1.54536 -0.00061 -0.00005 -0.05365 -0.05560 1.48976 D22 -0.53021 -0.00067 -0.00009 -0.05307 -0.05321 -0.58342 D23 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D24 -2.63402 -0.00064 -0.00007 -0.05336 -0.05441 -2.68842 D25 1.47004 -0.00031 -0.00008 -0.05570 -0.05550 1.41454 D26 -2.81290 0.00005 -0.00007 -0.05834 -0.05778 -2.87068 D27 -0.63377 -0.00028 -0.00006 -0.05599 -0.05669 -0.69046 D28 -0.36479 0.00003 -0.00032 0.09831 0.09872 -0.26607 D29 2.77049 0.00015 -0.00032 0.08932 0.09068 2.86117 D30 -2.46903 -0.00026 -0.00032 0.09797 0.09750 -2.37153 D31 0.66625 -0.00015 -0.00031 0.08899 0.08946 0.75571 D32 1.81526 -0.00052 -0.00032 0.10023 0.09935 1.91461 D33 -1.33265 -0.00041 -0.00032 0.09124 0.09131 -1.24134 D34 -0.79088 -0.00060 0.00035 -0.08864 -0.08563 -0.87652 D35 3.12447 0.00009 -0.00002 -0.01170 -0.01015 3.11433 D36 -0.05923 0.00077 0.00001 -0.00869 -0.00730 -0.06654 D37 2.35732 -0.00072 0.00034 -0.07922 -0.07718 2.28014 D38 -0.01051 -0.00003 -0.00002 -0.00228 -0.00169 -0.01220 D39 3.08897 0.00065 0.00000 0.00073 0.00115 3.09012 D40 -0.66227 -0.00067 0.00031 -0.06664 -0.06319 -0.72546 D41 2.43929 -0.00002 0.00034 -0.06376 -0.06053 2.37876 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.206157 0.001800 NO RMS Displacement 0.056435 0.001200 NO Predicted change in Energy=-7.803901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354951 -0.270066 3.249137 2 6 0 -0.838310 -0.526230 2.049745 3 1 0 0.656821 -0.528177 3.496651 4 1 0 -0.953597 0.166713 4.025085 5 1 0 -1.868405 -0.305040 1.831755 6 6 0 -0.063739 -1.109410 0.881653 7 6 0 1.478896 -1.095453 0.988180 8 1 0 -0.333500 -0.538498 -0.003370 9 1 0 -0.403630 -2.125348 0.695455 10 1 0 1.874483 -1.089727 -0.024468 11 1 0 1.801249 -0.159891 1.438887 12 6 0 2.127445 -2.256171 1.720721 13 6 0 1.512348 -3.116062 2.508146 14 1 0 3.183766 -2.357169 1.543169 15 1 0 2.028419 -3.931268 2.977571 16 1 0 0.469276 -3.001393 2.732688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318255 0.000000 3 H 1.073111 2.080615 0.000000 4 H 1.072963 2.096528 1.831819 0.000000 5 H 2.073822 1.075890 3.032892 2.422834 0.000000 6 C 2.528691 1.518058 2.774031 3.507350 2.192378 7 C 3.025918 2.611586 2.700006 4.090584 3.541298 8 H 3.263635 2.114300 3.637442 4.136459 2.403771 9 H 3.156854 2.140146 3.394437 4.079515 2.598126 10 H 4.044590 3.461089 3.767799 5.096622 4.250942 11 H 2.817505 2.733976 2.383220 3.792659 3.693477 12 C 3.527458 3.449153 2.881427 4.546788 4.448152 13 C 3.483614 3.527458 2.899347 4.377054 4.448465 14 H 4.448465 4.448152 3.680591 5.444966 5.460672 15 H 4.377054 4.546788 3.705637 5.175244 5.444966 16 H 2.899348 2.881428 2.595305 3.705638 3.680591 6 7 8 9 10 6 C 0.000000 7 C 1.546372 0.000000 8 H 1.087188 2.139661 0.000000 9 H 1.087347 2.165704 1.735329 0.000000 10 H 2.139661 1.087188 2.275849 2.603959 0.000000 11 H 2.165704 1.087347 2.603959 3.045850 1.735329 12 C 2.611586 1.518058 3.461089 2.733976 2.114300 13 C 3.025919 2.528691 4.044590 2.817505 3.263635 14 H 3.541298 2.192378 4.250942 3.693477 2.403771 15 H 4.090584 3.507350 5.096622 3.792659 4.136459 16 H 2.700006 2.774031 3.767799 2.383220 3.637442 11 12 13 14 15 11 H 0.000000 12 C 2.140146 0.000000 13 C 3.156854 1.318255 0.000000 14 H 2.598126 1.075890 2.073822 0.000000 15 H 4.079515 2.096528 1.072963 2.422834 0.000000 16 H 3.394437 2.080615 1.073111 3.032892 1.831819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.661319 -1.031736 -0.523365 2 6 0 1.700817 0.008610 0.285285 3 1 0 0.760452 -1.278916 -1.051482 4 1 0 2.502843 -1.683845 -0.656935 5 1 0 2.596596 0.215726 0.844053 6 6 0 0.577559 1.003828 0.514045 7 6 0 -0.577558 1.003828 -0.514045 8 1 0 1.018643 1.997496 0.507186 9 1 0 0.171623 0.865325 1.513224 10 1 0 -1.018643 1.997496 -0.507186 11 1 0 -0.171623 0.865325 -1.513224 12 6 0 -1.700817 0.008610 -0.285285 13 6 0 -1.661319 -1.031736 0.523365 14 1 0 -2.596596 0.215726 -0.844054 15 1 0 -2.502843 -1.683845 0.656935 16 1 0 -0.760452 -1.278916 1.051482 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4388424 2.5557429 2.0917786 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1916206698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686189380 A.U. after 12 cycles Convg = 0.2789D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521940 -0.003733200 -0.003715925 2 6 0.003204159 0.000579939 0.001789761 3 1 0.000084498 0.003513398 0.002137800 4 1 -0.000350211 -0.000511346 -0.000156671 5 1 -0.000456333 0.000546605 0.000304263 6 6 -0.001181239 -0.000355344 -0.000939474 7 6 0.001272308 0.000772700 -0.000434018 8 1 -0.000489115 0.000429019 0.000862748 9 1 0.000465944 0.000250479 0.000055473 10 1 0.000396637 -0.000852827 0.000531971 11 1 -0.000459713 -0.000221920 -0.000149451 12 6 -0.003373553 -0.001356318 0.000765235 13 6 -0.000205603 0.005182889 -0.001054866 14 1 0.000435969 -0.000639931 0.000002883 15 1 0.000347549 0.000499185 0.000196664 16 1 -0.000213236 -0.004103327 -0.000196393 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182889 RMS 0.001627982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002823589 RMS 0.000795071 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -9.27D-04 DEPred=-7.80D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.6005D+00 1.8712D+00 Trust test= 1.19D+00 RLast= 6.24D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00088 0.00331 0.00851 0.01338 0.01611 Eigenvalues --- 0.01887 0.02549 0.03263 0.03486 0.04481 Eigenvalues --- 0.04699 0.05112 0.05281 0.06406 0.09704 Eigenvalues --- 0.09755 0.09941 0.10485 0.11961 0.12595 Eigenvalues --- 0.14711 0.15602 0.15999 0.16357 0.19280 Eigenvalues --- 0.21241 0.26198 0.27511 0.28694 0.32939 Eigenvalues --- 0.33341 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.37377 0.37639 0.49806 Eigenvalues --- 0.50943 0.69446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.69647939D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.684221402508 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.91460 0.00000 0.00000 0.00149 0.08391 Point # 5 is marked for removal RFO step: Lambda=-1.06652751D-03 EMin= 8.84863906D-04 Iteration 1 RMS(Cart)= 0.03405306 RMS(Int)= 0.00765135 Iteration 2 RMS(Cart)= 0.00669004 RMS(Int)= 0.00046348 Iteration 3 RMS(Cart)= 0.00005101 RMS(Int)= 0.00046217 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R2 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 R3 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R4 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R5 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R6 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R7 5.47897 -0.00098 -0.02861 0.15733 0.12903 5.60801 R8 4.90442 0.00240 -0.06980 0.36597 0.29590 5.20031 R9 2.92222 0.00015 0.00072 -0.00480 -0.00380 2.91842 R10 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R11 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R12 2.05449 -0.00036 -0.00036 0.00019 -0.00017 2.05432 R13 2.05479 -0.00039 -0.00018 -0.00069 -0.00087 2.05392 R14 2.86871 -0.00069 -0.00006 -0.00177 -0.00195 2.86676 R15 2.49114 -0.00282 -0.00030 -0.00229 -0.00290 2.48824 R16 2.03314 0.00049 0.00022 0.00118 0.00140 2.03454 R17 2.02761 -0.00013 0.00009 -0.00052 -0.00043 2.02718 R18 2.02789 -0.00108 -0.00025 -0.00286 -0.00327 2.02462 A1 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A2 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A3 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A4 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A5 2.30624 -0.00052 0.00401 -0.02070 -0.01770 2.28854 A6 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A7 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A8 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A9 1.99792 -0.00173 0.01377 -0.08806 -0.07335 1.92457 A10 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A11 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A12 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A13 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A14 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A15 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A16 1.87430 0.00078 0.00067 0.00528 0.00587 1.88018 A17 1.90928 0.00002 -0.00058 0.00046 -0.00020 1.90908 A18 2.04040 -0.00093 -0.00065 -0.00332 -0.00370 2.03670 A19 1.84801 0.00006 0.00089 0.00113 0.00205 1.85006 A20 1.87344 -0.00003 -0.00036 -0.00301 -0.00380 1.86964 A21 1.90837 0.00020 0.00019 -0.00008 0.00037 1.90874 A22 2.19894 0.00096 0.00219 0.00606 0.00831 2.20726 A23 1.99500 0.00005 -0.00015 -0.00235 -0.00253 1.99247 A24 2.08915 -0.00101 -0.00204 -0.00381 -0.00587 2.08328 A25 1.32752 0.00004 0.01762 -0.06943 -0.05077 1.27674 A26 2.30624 -0.00052 0.00401 -0.02070 -0.01770 2.28854 A27 2.13235 -0.00034 -0.00194 -0.00398 -0.00590 2.12645 A28 2.10461 0.00121 0.00259 0.00581 0.00847 2.11308 A29 2.04559 -0.00085 -0.00060 -0.00142 -0.00216 2.04343 A30 1.99792 -0.00173 0.01377 -0.08806 -0.07335 1.92457 D1 3.09012 0.00074 0.00192 0.01557 0.01789 3.10801 D2 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D3 -0.01220 0.00012 0.00018 0.00262 0.00249 -0.00971 D4 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D5 2.28014 -0.00055 0.01772 -0.06617 -0.04924 2.23090 D6 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D7 -0.72546 -0.00037 0.01339 -0.05428 -0.04189 -0.76735 D8 2.37876 0.00022 0.01503 -0.04203 -0.02729 2.35147 D9 1.85189 -0.00044 -0.03447 0.10928 0.07463 1.92652 D10 -2.31910 -0.00101 -0.01601 0.03561 0.01942 -2.29968 D11 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D12 -2.37153 -0.00030 -0.02162 0.08666 0.06541 -2.30612 D13 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D14 2.86117 0.00023 -0.01908 0.08074 0.06123 2.92239 D15 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D16 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 D17 1.85189 -0.00044 -0.03447 0.10928 0.07463 1.92652 D18 -2.31910 -0.00101 -0.01601 0.03561 0.01942 -2.29968 D19 -2.68842 -0.00075 0.00740 -0.05952 -0.05165 -2.74007 D20 -0.69046 -0.00026 0.00851 -0.05516 -0.04622 -0.73668 D21 1.48976 -0.00069 0.00778 -0.05748 -0.04878 1.44098 D22 -0.58342 -0.00080 0.00702 -0.06155 -0.05452 -0.63794 D23 1.41454 -0.00032 0.00813 -0.05720 -0.04909 1.36545 D24 -2.68842 -0.00075 0.00740 -0.05952 -0.05165 -2.74007 D25 1.41454 -0.00032 0.00813 -0.05720 -0.04909 1.36545 D26 -2.87068 0.00017 0.00924 -0.05284 -0.04366 -2.91434 D27 -0.69046 -0.00026 0.00851 -0.05516 -0.04622 -0.73668 D28 -0.26607 0.00007 -0.02145 0.08901 0.06767 -0.19840 D29 2.86117 0.00023 -0.01908 0.08074 0.06123 2.92239 D30 -2.37153 -0.00030 -0.02162 0.08666 0.06541 -2.30612 D31 0.75571 -0.00014 -0.01925 0.07839 0.05896 0.81467 D32 1.91461 -0.00045 -0.02258 0.08697 0.06482 1.97943 D33 -1.24134 -0.00029 -0.02020 0.07870 0.05838 -1.18296 D34 -0.87652 -0.00037 0.02020 -0.07483 -0.05595 -0.93247 D35 3.11433 0.00030 0.00266 -0.00604 -0.00422 3.11010 D36 -0.06654 0.00092 0.00439 0.00691 0.01118 -0.05536 D37 2.28014 -0.00055 0.01772 -0.06617 -0.04924 2.23090 D38 -0.01220 0.00012 0.00018 0.00262 0.00249 -0.00971 D39 3.09012 0.00074 0.00192 0.01557 0.01789 3.10801 D40 -0.72546 -0.00037 0.01339 -0.05428 -0.04189 -0.76735 D41 2.37876 0.00022 0.01503 -0.04203 -0.02729 2.35147 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.159304 0.001800 NO RMS Displacement 0.038696 0.001200 NO Predicted change in Energy=-6.364281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332974 -0.253470 3.247290 2 6 0 -0.828591 -0.547923 2.063478 3 1 0 0.695563 -0.443878 3.479051 4 1 0 -0.939796 0.165026 4.026645 5 1 0 -1.873352 -0.373793 1.870377 6 6 0 -0.062540 -1.104833 0.878409 7 6 0 1.478268 -1.097417 0.982827 8 1 0 -0.338371 -0.510380 0.011040 9 1 0 -0.405120 -2.115134 0.670438 10 1 0 1.878606 -1.121274 -0.027592 11 1 0 1.806127 -0.154576 1.412804 12 6 0 2.115346 -2.245383 1.742876 13 6 0 1.491381 -3.128033 2.494772 14 1 0 3.181478 -2.321576 1.613676 15 1 0 2.014478 -3.930222 2.978122 16 1 0 0.436070 -3.060322 2.666795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316719 0.000000 3 H 1.071382 2.082719 0.000000 4 H 1.072737 2.091575 1.828940 0.000000 5 H 2.069572 1.076632 3.031842 2.410673 0.000000 6 C 2.531709 1.517026 2.788354 3.506210 2.190310 7 C 3.020039 2.606021 2.696456 4.087251 3.541854 8 H 3.246435 2.110503 3.619467 4.116183 2.414945 9 H 3.179806 2.139168 3.448609 4.092570 2.574457 10 H 4.045865 3.468460 3.762313 5.102430 4.270621 11 H 2.819729 2.742232 2.363561 3.804524 3.714296 12 C 3.496463 3.413344 2.876718 4.512157 4.407813 13 C 3.486785 3.496463 2.967629 4.370526 4.392850 14 H 4.392850 4.407813 3.631135 5.384283 5.423196 15 H 4.370525 4.512157 3.760992 5.157343 5.384283 16 H 2.967629 2.876718 2.751886 3.760993 3.631136 6 7 8 9 10 6 C 0.000000 7 C 1.544360 0.000000 8 H 1.087100 2.142232 0.000000 9 H 1.086886 2.163443 1.736231 0.000000 10 H 2.142232 1.087100 2.299928 2.586583 0.000000 11 H 2.163443 1.086886 2.586583 3.047049 1.736231 12 C 2.606021 1.517026 3.468460 2.742232 2.110503 13 C 3.020039 2.531709 4.045865 2.819729 3.246435 14 H 3.541854 2.190310 4.270621 3.714296 2.414945 15 H 4.087251 3.506209 5.102430 3.804524 4.116183 16 H 2.696456 2.788354 3.762312 2.363561 3.619466 11 12 13 14 15 11 H 0.000000 12 C 2.139168 0.000000 13 C 3.179806 1.316719 0.000000 14 H 2.574457 1.076632 2.069572 0.000000 15 H 4.092570 2.091575 1.072737 2.410673 0.000000 16 H 3.448610 2.082719 1.071381 3.031842 1.828940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657834 -1.022392 -0.539446 2 6 0 1.679967 -0.008808 0.300736 3 1 0 0.787920 -1.233824 -1.128007 4 1 0 2.495229 -1.683576 -0.650678 5 1 0 2.557399 0.159957 0.901374 6 6 0 0.576127 1.009704 0.514140 7 6 0 -0.576127 1.009704 -0.514140 8 1 0 1.039284 1.992960 0.492247 9 1 0 0.166986 0.893456 1.514346 10 1 0 -1.039284 1.992960 -0.492247 11 1 0 -0.166986 0.893456 -1.514346 12 6 0 -1.679966 -0.008808 -0.300736 13 6 0 -1.657835 -1.022392 0.539447 14 1 0 -2.557399 0.159957 -0.901374 15 1 0 -2.495229 -1.683575 0.650678 16 1 0 -0.787920 -1.233823 1.128008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3958247 2.5713046 2.1155038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4401052986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686984405 A.U. after 10 cycles Convg = 0.6687D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512592 -0.001876434 -0.002675359 2 6 0.001080379 0.000439030 0.000305469 3 1 0.000776939 0.001953255 0.002115951 4 1 -0.000283955 -0.000454064 0.000267582 5 1 -0.000202717 0.000011765 0.000213925 6 6 -0.000515468 0.000169594 -0.000165949 7 6 0.000537631 -0.000068020 -0.000168327 8 1 0.000009723 0.000205182 0.000239574 9 1 0.000180060 0.000092905 -0.000033457 10 1 -0.000031075 -0.000303031 0.000082441 11 1 -0.000171158 -0.000052106 -0.000100809 12 6 -0.001092514 -0.000494676 -0.000122334 13 6 -0.000253933 0.003061811 -0.001225621 14 1 0.000175657 -0.000135774 0.000194182 15 1 0.000232636 0.000218895 0.000506326 16 1 -0.000954798 -0.002768332 0.000566404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061811 RMS 0.000961766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568748 RMS 0.000443664 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -7.95D-04 DEPred=-6.36D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 4.6005D+00 1.4575D+00 Trust test= 1.25D+00 RLast= 4.86D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00090 0.00336 0.00886 0.01342 0.01614 Eigenvalues --- 0.01956 0.02514 0.03302 0.03692 0.04514 Eigenvalues --- 0.04637 0.04936 0.05314 0.05416 0.07941 Eigenvalues --- 0.09549 0.09897 0.10484 0.11238 0.12579 Eigenvalues --- 0.13927 0.15412 0.15997 0.16344 0.19726 Eigenvalues --- 0.21051 0.26253 0.27364 0.28573 0.33319 Eigenvalues --- 0.34099 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37397 0.37633 0.49354 Eigenvalues --- 0.51000 0.67546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.54115285D-05. Matrix for removal 2 Erem= -231.684221402508 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.98001 0.00000 0.00000 0.00000 0.01999 Point # 5 is marked for removal RFO step: Lambda=-8.26993427D-04 EMin= 8.97727590D-04 Iteration 1 RMS(Cart)= 0.03940322 RMS(Int)= 0.00928951 Iteration 2 RMS(Cart)= 0.00826379 RMS(Int)= 0.00047556 Iteration 3 RMS(Cart)= 0.00006510 RMS(Int)= 0.00047352 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R2 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 R3 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R4 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R5 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R6 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R7 5.60801 -0.00069 -0.00715 0.13476 0.12789 5.73589 R8 5.20031 0.00157 -0.01918 0.33591 0.31630 5.51661 R9 2.91842 -0.00007 0.00040 -0.00737 -0.00725 2.91116 R10 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R11 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R12 2.05432 -0.00008 -0.00011 0.00046 0.00036 2.05468 R13 2.05392 -0.00014 -0.00005 -0.00069 -0.00074 2.05318 R14 2.86676 -0.00032 0.00009 -0.00339 -0.00344 2.86333 R15 2.48824 -0.00082 -0.00002 -0.00185 -0.00176 2.48648 R16 2.03454 0.00016 0.00002 0.00124 0.00126 2.03580 R17 2.02718 0.00018 0.00002 0.00082 0.00085 2.02803 R18 2.02462 0.00011 -0.00001 -0.00004 0.00000 2.02462 A1 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A2 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A3 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A4 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A5 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A6 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A7 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A8 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A9 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 A10 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A11 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A12 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A13 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A14 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A15 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A16 1.88018 0.00013 0.00013 0.00413 0.00469 1.88487 A17 1.90908 -0.00001 -0.00013 -0.00149 -0.00153 1.90755 A18 2.03670 -0.00031 -0.00010 -0.00408 -0.00513 2.03157 A19 1.85006 0.00005 0.00018 0.00194 0.00200 1.85206 A20 1.86964 0.00017 0.00001 0.00039 0.00061 1.87025 A21 1.90874 0.00001 -0.00005 -0.00018 0.00014 1.90888 A22 2.20726 0.00028 0.00024 0.00938 0.00919 2.21645 A23 1.99247 0.00009 0.00006 -0.00278 -0.00250 1.98997 A24 2.08328 -0.00037 -0.00030 -0.00663 -0.00671 2.07657 A25 1.27674 0.00017 0.00469 -0.05586 -0.05095 1.22579 A26 2.28854 -0.00064 0.00128 -0.03159 -0.03168 2.25686 A27 2.12645 -0.00015 -0.00023 -0.00884 -0.00994 2.11651 A28 2.11308 0.00100 0.00038 0.01677 0.01712 2.13020 A29 2.04343 -0.00085 -0.00015 -0.00772 -0.00701 2.03641 A30 1.92457 -0.00123 0.00435 -0.09127 -0.08699 1.83758 D1 3.10801 0.00034 0.00027 0.01097 0.01168 3.11969 D2 -0.05536 0.00047 0.00106 0.00932 0.01072 -0.04464 D3 -0.00971 0.00014 0.00013 0.00018 0.00021 -0.00951 D4 3.11010 0.00027 0.00091 -0.00148 -0.00076 3.10935 D5 2.23090 -0.00054 0.00491 -0.06894 -0.06393 2.16697 D6 -0.93247 -0.00041 0.00569 -0.07059 -0.06489 -0.99736 D7 -0.76735 -0.00013 0.00359 -0.04427 -0.04027 -0.80762 D8 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 D9 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D10 -2.29968 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D11 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D12 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D13 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D14 2.92239 0.00015 -0.00558 0.08279 0.07749 2.99988 D15 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88898 D16 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 D17 1.92652 -0.00055 -0.00881 0.07794 0.06803 1.99455 D18 -2.29968 -0.00069 -0.00381 0.01618 0.01370 -2.28597 D19 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D20 -0.73668 -0.00023 0.00366 -0.06435 -0.06057 -0.79725 D21 1.44098 -0.00046 0.00340 -0.06905 -0.06564 1.37534 D22 -0.63794 -0.00023 0.00350 -0.06711 -0.06368 -0.70162 D23 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D24 -2.74007 -0.00034 0.00345 -0.06808 -0.06466 -2.80473 D25 1.36545 -0.00011 0.00371 -0.06339 -0.05959 1.30586 D26 -2.91434 0.00000 0.00392 -0.05966 -0.05551 -2.96985 D27 -0.73668 -0.00023 0.00366 -0.06435 -0.06057 -0.79725 D28 -0.19840 0.00004 -0.00633 0.08442 0.07846 -0.11994 D29 2.92239 0.00015 -0.00558 0.08279 0.07749 2.99988 D30 -2.30612 -0.00006 -0.00644 0.08145 0.07528 -2.23084 D31 0.81467 0.00006 -0.00568 0.07982 0.07431 0.88898 D32 1.97943 -0.00021 -0.00663 0.07907 0.07254 2.05198 D33 -1.18296 -0.00009 -0.00587 0.07743 0.07157 -1.11139 D34 -0.93247 -0.00041 0.00569 -0.07059 -0.06489 -0.99736 D35 3.11010 0.00027 0.00091 -0.00148 -0.00076 3.10935 D36 -0.05536 0.00047 0.00106 0.00932 0.01072 -0.04464 D37 2.23090 -0.00054 0.00491 -0.06894 -0.06393 2.16697 D38 -0.00971 0.00014 0.00013 0.00018 0.00021 -0.00951 D39 3.10801 0.00034 0.00027 0.01097 0.01168 3.11969 D40 -0.76735 -0.00013 0.00359 -0.04427 -0.04027 -0.80762 D41 2.35147 0.00007 0.00373 -0.03400 -0.02935 2.32212 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.166347 0.001800 NO RMS Displacement 0.044848 0.001200 NO Predicted change in Energy=-5.265380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303830 -0.241836 3.244980 2 6 0 -0.812421 -0.573361 2.077623 3 1 0 0.738712 -0.355850 3.464000 4 1 0 -0.921564 0.147856 4.031283 5 1 0 -1.871407 -0.457030 1.917664 6 6 0 -0.060099 -1.095634 0.870521 7 6 0 1.477138 -1.100606 0.970937 8 1 0 -0.339426 -0.472685 0.024288 9 1 0 -0.407733 -2.097725 0.635075 10 1 0 1.879436 -1.160002 -0.037441 11 1 0 1.813635 -0.149554 1.374347 12 6 0 2.096660 -2.231473 1.766667 13 6 0 1.463177 -3.135357 2.482899 14 1 0 3.170772 -2.278487 1.698510 15 1 0 1.995201 -3.917844 2.989251 16 1 0 0.398321 -3.123601 2.600403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 H 1.071384 2.091737 0.000000 4 H 1.073186 2.085390 1.825390 0.000000 5 H 2.065278 1.077298 3.035476 2.394884 0.000000 6 C 2.535041 1.515208 2.812741 3.504113 2.187501 7 C 3.013404 2.597079 2.704680 4.083889 3.538818 8 H 3.229151 2.109513 3.606612 4.096335 2.435587 9 H 3.204173 2.137382 3.514439 4.103765 2.545438 10 H 4.047712 3.473289 3.769350 5.109854 4.287823 11 H 2.826914 2.751432 2.358954 3.824797 3.737548 12 C 3.450568 3.362853 2.871048 4.460871 4.349368 13 C 3.474989 3.450568 3.035304 4.343268 4.314207 14 H 4.314206 4.349368 3.567688 5.298696 5.365566 15 H 4.343268 4.460871 3.806829 5.111093 5.298697 16 H 3.035304 2.871049 2.919265 3.806830 3.567689 6 7 8 9 10 6 C 0.000000 7 C 1.540521 0.000000 8 H 1.087290 2.142506 0.000000 9 H 1.086494 2.158654 1.737378 0.000000 10 H 2.142506 1.087290 2.323696 2.561785 0.000000 11 H 2.158654 1.086494 2.561785 3.045713 1.737378 12 C 2.597079 1.515207 3.473289 2.751432 2.109513 13 C 3.013404 2.535041 4.047712 2.826913 3.229150 14 H 3.538818 2.187501 4.287823 3.737548 2.435587 15 H 4.083889 3.504113 5.109854 3.824797 4.096335 16 H 2.704680 2.812741 3.769350 2.358954 3.606611 11 12 13 14 15 11 H 0.000000 12 C 2.137382 0.000000 13 C 3.204173 1.315787 0.000000 14 H 2.545438 1.077298 2.065278 0.000000 15 H 4.103765 2.085390 1.073186 2.394884 0.000000 16 H 3.514439 2.091737 1.071384 3.035476 1.825390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646209 -1.014513 -0.555772 2 6 0 1.651630 -0.028220 0.315141 3 1 0 0.816298 -1.190726 -1.210035 4 1 0 2.475156 -1.691379 -0.635941 5 1 0 2.503947 0.091228 0.963107 6 6 0 0.575800 1.020513 0.511621 7 6 0 -0.575800 1.020513 -0.511621 8 1 0 1.062949 1.991633 0.469073 9 1 0 0.165547 0.932562 1.513832 10 1 0 -1.062949 1.991633 -0.469073 11 1 0 -0.165547 0.932562 -1.513832 12 6 0 -1.651630 -0.028220 -0.315142 13 6 0 -1.646209 -1.014513 0.555773 14 1 0 -2.503947 0.091228 -0.963108 15 1 0 -2.475156 -1.691379 0.635941 16 1 0 -0.816298 -1.190725 1.210036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3269858 2.6063076 2.1483342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8146758121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687543147 A.U. after 11 cycles Convg = 0.3046D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191909 0.000134361 -0.000927276 2 6 -0.000567582 0.000022484 -0.000415257 3 1 0.000406387 0.000632961 0.000896454 4 1 0.000028158 -0.000423578 0.000430884 5 1 0.000104059 -0.000139937 0.000118266 6 6 -0.000089295 0.000235101 0.000128529 7 6 0.000081676 -0.000270015 -0.000013621 8 1 0.000128400 0.000013927 -0.000036023 9 1 -0.000266280 -0.000014959 -0.000059950 10 1 -0.000122503 0.000013096 -0.000052911 11 1 0.000270844 0.000035877 -0.000008889 12 6 0.000614062 0.000190550 -0.000285831 13 6 -0.000073310 0.000409143 -0.000861368 14 1 -0.000122666 0.000054662 0.000162364 15 1 -0.000095595 0.000114524 0.000586189 16 1 -0.000488265 -0.001008199 0.000338441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008199 RMS 0.000374275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000497473 RMS 0.000196094 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -5.59D-04 DEPred=-5.27D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 4.6005D+00 1.6151D+00 Trust test= 1.06D+00 RLast= 5.38D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00100 0.00342 0.00932 0.01375 0.01617 Eigenvalues --- 0.02019 0.02501 0.03337 0.03899 0.03917 Eigenvalues --- 0.04653 0.05071 0.05394 0.05557 0.07884 Eigenvalues --- 0.09561 0.09851 0.10446 0.11226 0.12550 Eigenvalues --- 0.13697 0.15166 0.15996 0.16350 0.20230 Eigenvalues --- 0.20710 0.26364 0.27169 0.28588 0.33385 Eigenvalues --- 0.34829 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37267 0.37410 0.37625 0.48928 Eigenvalues --- 0.51052 0.67629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71703498D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68002 -0.68588 0.02864 0.28787 -0.31064 Iteration 1 RMS(Cart)= 0.04889422 RMS(Int)= 0.00935886 Iteration 2 RMS(Cart)= 0.00827203 RMS(Int)= 0.00373569 Iteration 3 RMS(Cart)= 0.00003875 RMS(Int)= 0.00373546 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00373546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R2 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 R3 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R4 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R5 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R6 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R7 5.73589 -0.00007 0.10808 0.01159 0.12049 5.85638 R8 5.51661 0.00047 0.29244 0.01760 0.30716 5.82377 R9 2.91116 0.00039 -0.00712 0.00305 -0.00632 2.90484 R10 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R11 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R12 2.05468 0.00000 0.00120 -0.00035 0.00085 2.05553 R13 2.05318 0.00011 0.00010 0.00034 0.00044 2.05362 R14 2.86333 0.00001 -0.00336 0.00153 -0.00185 2.86148 R15 2.48648 0.00035 -0.00062 0.00043 0.00176 2.48824 R16 2.03580 -0.00013 0.00044 -0.00049 -0.00005 2.03575 R17 2.02803 0.00015 0.00047 0.00019 0.00067 2.02869 R18 2.02462 0.00032 0.00100 -0.00011 0.00193 2.02655 A1 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A2 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A3 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A4 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A5 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A6 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A7 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A8 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A9 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 A10 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A11 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A12 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A13 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A14 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A15 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A16 1.88487 -0.00013 0.00122 -0.00123 0.00292 1.88779 A17 1.90755 0.00013 0.00049 0.00149 0.00334 1.91089 A18 2.03157 0.00012 -0.00161 0.00241 -0.00673 2.02484 A19 1.85206 -0.00002 -0.00064 -0.00106 -0.00264 1.84942 A20 1.87025 0.00011 0.00050 -0.00007 0.00442 1.87467 A21 1.90888 -0.00023 0.00012 -0.00188 -0.00099 1.90790 A22 2.21645 -0.00018 0.00275 -0.00020 -0.00027 2.21618 A23 1.98997 0.00015 -0.00173 0.00088 0.00058 1.99055 A24 2.07657 0.00004 -0.00101 -0.00060 -0.00031 2.07626 A25 1.22579 0.00021 -0.05924 -0.00032 -0.06304 1.16275 A26 2.25686 -0.00039 -0.02792 -0.00624 -0.03832 2.21854 A27 2.11651 0.00004 -0.00417 0.00177 -0.00632 2.11020 A28 2.13020 0.00046 0.00735 0.00013 0.00596 2.13615 A29 2.03641 -0.00050 -0.00320 -0.00193 0.00035 2.03677 A30 1.83758 -0.00031 -0.07656 -0.00267 -0.08520 1.75237 D1 3.11969 0.00002 0.00183 -0.00036 0.00229 3.12198 D2 -0.04464 0.00009 -0.00510 0.00400 0.00228 -0.04236 D3 -0.00951 0.00019 -0.00082 0.00264 0.00256 -0.00695 D4 3.10935 0.00025 -0.00775 0.00700 0.00254 3.11189 D5 2.16697 -0.00016 -0.07042 -0.00485 -0.07103 2.09595 D6 -0.99736 -0.00010 -0.07736 -0.00049 -0.07104 -1.06840 D7 -0.80762 0.00000 -0.04531 -0.00492 -0.04128 -0.84889 D8 2.32212 -0.00015 -0.04277 -0.00776 -0.04158 2.28055 D9 1.99455 -0.00024 0.09769 0.00345 0.09511 2.08966 D10 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 D11 -0.11994 0.00002 0.08904 0.00400 0.09426 -0.02568 D12 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D13 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D14 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D15 0.88898 0.00008 0.08146 0.00822 0.09153 0.98050 D16 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 D17 1.99455 -0.00024 0.09769 0.00345 0.09511 2.08966 D18 -2.28597 -0.00002 0.03370 0.00561 0.04719 -2.23878 D19 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D20 -0.79725 -0.00010 -0.06216 -0.00591 -0.06992 -0.86718 D21 1.37534 -0.00022 -0.06282 -0.00535 -0.07360 1.30175 D22 -0.70162 0.00005 -0.06182 -0.00419 -0.06666 -0.76828 D23 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D24 -2.80473 -0.00009 -0.06232 -0.00477 -0.07013 -2.87486 D25 1.30586 0.00003 -0.06166 -0.00533 -0.06646 1.23940 D26 -2.96985 0.00001 -0.06151 -0.00646 -0.06625 -3.03610 D27 -0.79725 -0.00010 -0.06216 -0.00591 -0.06992 -0.86718 D28 -0.11994 0.00002 0.08904 0.00400 0.09426 -0.02568 D29 2.99988 0.00009 0.08236 0.00816 0.09423 3.09411 D30 -2.23084 0.00002 0.08814 0.00406 0.09155 -2.13929 D31 0.88898 0.00008 0.08146 0.00822 0.09153 0.98050 D32 2.05198 0.00010 0.08857 0.00628 0.09281 2.14479 D33 -1.11139 0.00016 0.08189 0.01044 0.09279 -1.01860 D34 -0.99736 -0.00010 -0.07736 -0.00049 -0.07104 -1.06840 D35 3.10935 0.00025 -0.00775 0.00700 0.00254 3.11189 D36 -0.04464 0.00009 -0.00510 0.00400 0.00228 -0.04236 D37 2.16697 -0.00016 -0.07042 -0.00485 -0.07103 2.09595 D38 -0.00951 0.00019 -0.00082 0.00264 0.00256 -0.00695 D39 3.11969 0.00002 0.00183 -0.00036 0.00229 3.12198 D40 -0.80762 0.00000 -0.04531 -0.00492 -0.04128 -0.84889 D41 2.32212 -0.00015 -0.04277 -0.00776 -0.04158 2.28055 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.204073 0.001800 NO RMS Displacement 0.054423 0.001200 NO Predicted change in Energy=-1.001832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266539 -0.228489 3.239154 2 6 0 -0.796646 -0.606617 2.094711 3 1 0 0.789440 -0.263968 3.422733 4 1 0 -0.884429 0.122889 4.043661 5 1 0 -1.866595 -0.565021 1.976415 6 6 0 -0.057932 -1.087993 0.863668 7 6 0 1.476097 -1.103084 0.960797 8 1 0 -0.339097 -0.435976 0.039652 9 1 0 -0.413951 -2.079099 0.595462 10 1 0 1.878601 -1.199032 -0.045169 11 1 0 1.825277 -0.143322 1.332152 12 6 0 2.077724 -2.212706 1.797261 13 6 0 1.427380 -3.141859 2.466195 14 1 0 3.154927 -2.221058 1.806156 15 1 0 1.955949 -3.902575 3.008791 16 1 0 0.356366 -3.175282 2.509367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316718 0.000000 3 H 1.072405 2.096836 0.000000 4 H 1.073539 2.082857 1.826759 0.000000 5 H 2.065901 1.077272 3.039242 2.389849 0.000000 6 C 2.534798 1.514228 2.818842 3.501669 2.187000 7 C 2.998768 2.587973 2.690120 4.071750 3.534768 8 H 3.207043 2.112282 3.570493 4.079436 2.470010 9 H 3.230418 2.135979 3.568797 4.118274 2.511900 10 H 4.041083 3.476634 3.753260 5.108849 4.302937 11 H 2.831890 2.769588 2.336245 3.842610 3.771316 12 C 3.392895 3.306055 2.845947 4.390406 4.278389 13 C 3.457535 3.392896 3.099062 4.300167 4.210730 14 H 4.210730 4.278389 3.469734 5.178505 5.290287 15 H 4.300167 4.390406 3.843378 5.034190 5.178505 16 H 3.099062 2.845947 3.081807 3.843378 3.469734 6 7 8 9 10 6 C 0.000000 7 C 1.537176 0.000000 8 H 1.087742 2.142072 0.000000 9 H 1.086727 2.158323 1.736197 0.000000 10 H 2.142072 1.087742 2.346835 2.537857 0.000000 11 H 2.158323 1.086727 2.537857 3.050260 1.736197 12 C 2.587973 1.514228 3.476634 2.769588 2.112282 13 C 2.998768 2.534798 4.041083 2.831890 3.207043 14 H 3.534768 2.187000 4.302937 3.771316 2.470011 15 H 4.071750 3.501669 5.108849 3.842610 4.079436 16 H 2.690120 2.818842 3.753260 2.336245 3.570493 11 12 13 14 15 11 H 0.000000 12 C 2.135979 0.000000 13 C 3.230418 1.316718 0.000000 14 H 2.511900 1.077272 2.065901 0.000000 15 H 4.118274 2.082857 1.073539 2.389849 0.000000 16 H 3.568797 2.096836 1.072405 3.039242 1.826759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629367 -1.001787 -0.577755 2 6 0 1.618850 -0.052258 0.334401 3 1 0 0.838814 -1.120520 -1.292584 4 1 0 2.436949 -1.707163 -0.630117 5 1 0 2.433334 0.005027 1.037146 6 6 0 0.574835 1.030340 0.510188 7 6 0 -0.574835 1.030340 -0.510188 8 1 0 1.085534 1.988563 0.445562 9 1 0 0.166852 0.976328 1.515975 10 1 0 -1.085534 1.988563 -0.445562 11 1 0 -0.166852 0.976328 -1.515976 12 6 0 -1.618850 -0.052258 -0.334401 13 6 0 -1.629367 -1.001787 0.577755 14 1 0 -2.433333 0.005027 -1.037147 15 1 0 -2.436949 -1.707163 0.630117 16 1 0 -0.838814 -1.120520 1.292585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2520701 2.6514016 2.1950505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3227872792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687636983 A.U. after 11 cycles Convg = 0.3524D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000910211 0.000237752 -0.001669137 2 6 -0.000218105 0.000473600 0.000642076 3 1 -0.000796336 0.000253576 0.000563771 4 1 0.000601944 -0.000172370 0.000501530 5 1 0.000095962 0.000123647 0.000150346 6 6 -0.000538858 0.000417805 -0.000165142 7 6 0.000569858 -0.000275742 -0.000302375 8 1 0.000094780 0.000111049 0.000079271 9 1 0.000118743 0.000048940 0.000248350 10 1 -0.000099525 -0.000132795 -0.000007709 11 1 -0.000146021 -0.000173956 0.000163064 12 6 0.000156118 -0.000757660 0.000292751 13 6 0.001113471 0.000693749 -0.001396389 14 1 -0.000108828 -0.000182613 0.000043705 15 1 -0.000664092 -0.000112451 0.000435790 16 1 0.000731100 -0.000552532 0.000420098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669137 RMS 0.000526786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000937471 RMS 0.000319245 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -9.38D-05 DEPred=-1.00D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 4.6005D+00 1.7621D+00 Trust test= 9.37D-01 RLast= 5.87D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00106 0.00351 0.00985 0.01398 0.01631 Eigenvalues --- 0.02091 0.02558 0.03370 0.03932 0.04118 Eigenvalues --- 0.04601 0.05091 0.05481 0.05496 0.08334 Eigenvalues --- 0.09753 0.09856 0.10395 0.11300 0.12511 Eigenvalues --- 0.13761 0.14901 0.15996 0.16359 0.20330 Eigenvalues --- 0.20759 0.26406 0.26900 0.28617 0.33479 Eigenvalues --- 0.35380 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37281 0.37406 0.37612 0.48514 Eigenvalues --- 0.51164 0.67392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.54653648D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46767 0.80728 -0.27000 0.00766 -0.01261 Iteration 1 RMS(Cart)= 0.01378812 RMS(Int)= 0.00029580 Iteration 2 RMS(Cart)= 0.00013029 RMS(Int)= 0.00027505 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R2 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 R3 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R4 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R5 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R6 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R7 5.85638 0.00063 -0.02676 0.02490 -0.00173 5.85465 R8 5.82377 -0.00031 -0.07096 0.03209 -0.03915 5.78462 R9 2.90484 0.00072 0.00126 0.00269 0.00383 2.90867 R10 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R11 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R12 2.05553 -0.00002 -0.00034 -0.00001 -0.00036 2.05518 R13 2.05362 -0.00014 -0.00044 0.00013 -0.00030 2.05332 R14 2.86148 0.00024 0.00004 0.00073 0.00074 2.86222 R15 2.48824 -0.00094 -0.00142 -0.00046 -0.00180 2.48644 R16 2.03575 -0.00011 0.00038 -0.00048 -0.00010 2.03565 R17 2.02869 -0.00003 -0.00013 0.00011 -0.00002 2.02867 R18 2.02655 -0.00028 -0.00106 0.00051 -0.00051 2.02604 A1 2.13615 0.00039 0.00147 0.00114 0.00251 2.13867 A2 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A3 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A4 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A5 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A6 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A7 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A8 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A9 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 A10 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A11 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A12 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A13 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A14 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A15 1.84942 0.00018 0.00193 -0.00046 0.00140 1.85082 A16 1.88779 -0.00008 -0.00022 -0.00141 -0.00139 1.88640 A17 1.91089 -0.00025 -0.00220 0.00041 -0.00173 1.90916 A18 2.02484 0.00045 0.00214 0.00329 0.00491 2.02974 A19 1.84942 0.00018 0.00193 -0.00046 0.00140 1.85082 A20 1.87467 -0.00005 -0.00219 0.00003 -0.00200 1.87266 A21 1.90790 -0.00026 0.00058 -0.00217 -0.00143 1.90647 A22 2.21618 -0.00014 0.00269 -0.00043 0.00198 2.21816 A23 1.99055 0.00025 -0.00102 0.00087 -0.00001 1.99054 A24 2.07626 -0.00011 -0.00167 -0.00042 -0.00196 2.07431 A25 1.16275 0.00059 0.01831 -0.00256 0.01570 1.17845 A26 2.21854 0.00001 0.01136 -0.00356 0.00701 2.22555 A27 2.11020 0.00034 0.00064 0.00247 0.00274 2.11294 A28 2.13615 0.00039 0.00147 0.00114 0.00251 2.13867 A29 2.03677 -0.00073 -0.00206 -0.00365 -0.00525 2.03152 A30 1.75237 0.00036 0.02014 -0.00399 0.01596 1.76833 D1 3.12198 -0.00002 0.00209 -0.00094 0.00137 3.12335 D2 -0.04236 0.00010 0.00170 0.00034 0.00227 -0.04009 D3 -0.00695 0.00016 -0.00131 0.00196 0.00059 -0.00636 D4 3.11189 0.00028 -0.00171 0.00324 0.00149 3.11338 D5 2.09595 0.00037 0.01902 -0.00372 0.01547 2.11141 D6 -1.06840 0.00050 0.01862 -0.00244 0.01637 -1.05202 D7 -0.84889 0.00015 0.00990 -0.00121 0.00909 -0.83980 D8 2.28055 -0.00001 0.01317 -0.00396 0.00988 2.29043 D9 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D10 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 D11 -0.02568 0.00014 -0.02702 0.00866 -0.01818 -0.04387 D12 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D13 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12680 D14 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D15 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D16 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 D17 2.08966 -0.00044 -0.02975 0.00352 -0.02683 2.06282 D18 -2.23878 0.00036 -0.02045 0.00558 -0.01416 -2.25295 D19 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D20 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D21 1.30175 -0.00031 0.02019 -0.00666 0.01343 1.31517 D22 -0.76828 0.00004 0.01704 -0.00431 0.01269 -0.75559 D23 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D24 -2.87486 -0.00014 0.01861 -0.00548 0.01306 -2.86180 D25 1.23940 0.00007 0.01805 -0.00541 0.01269 1.25209 D26 -3.03610 0.00011 0.01906 -0.00650 0.01269 -3.02341 D27 -0.86718 -0.00010 0.01963 -0.00658 0.01306 -0.85412 D28 -0.02568 0.00014 -0.02702 0.00866 -0.01818 -0.04387 D29 3.09411 0.00025 -0.02741 0.00987 -0.01734 3.07677 D30 -2.13929 -0.00002 -0.02648 0.00828 -0.01811 -2.15740 D31 0.98050 0.00010 -0.02687 0.00949 -0.01726 0.96324 D32 2.14479 -0.00007 -0.02789 0.00991 -0.01798 2.12680 D33 -1.01860 0.00005 -0.02828 0.01112 -0.01714 -1.03574 D34 -1.06840 0.00050 0.01862 -0.00244 0.01637 -1.05202 D35 3.11189 0.00028 -0.00171 0.00324 0.00149 3.11338 D36 -0.04236 0.00010 0.00170 0.00034 0.00227 -0.04009 D37 2.09595 0.00037 0.01902 -0.00372 0.01547 2.11141 D38 -0.00695 0.00016 -0.00131 0.00196 0.00059 -0.00636 D39 3.12198 -0.00002 0.00209 -0.00094 0.00137 3.12335 D40 -0.84889 0.00015 0.00990 -0.00121 0.00909 -0.83980 D41 2.28055 -0.00001 0.01317 -0.00396 0.00988 2.29043 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.051361 0.001800 NO RMS Displacement 0.013730 0.001200 NO Predicted change in Energy=-4.978322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279785 -0.228448 3.241185 2 6 0 -0.802027 -0.595910 2.090760 3 1 0 0.772898 -0.277483 3.438489 4 1 0 -0.899199 0.129788 4.041467 5 1 0 -1.870014 -0.537842 1.962569 6 6 0 -0.059043 -1.086484 0.865449 7 6 0 1.477039 -1.105367 0.961562 8 1 0 -0.337528 -0.438604 0.037518 9 1 0 -0.416271 -2.078694 0.603653 10 1 0 1.877205 -1.195605 -0.045660 11 1 0 1.826603 -0.148283 1.338955 12 6 0 2.083933 -2.219618 1.788725 13 6 0 1.440276 -3.143505 2.469447 14 1 0 3.160991 -2.236114 1.780105 15 1 0 1.971120 -3.907639 3.004948 16 1 0 0.370373 -3.173381 2.531833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315767 0.000000 3 H 1.072136 2.097179 0.000000 4 H 1.073526 2.083588 1.823558 0.000000 5 H 2.063835 1.077219 3.038275 2.389567 0.000000 6 C 2.535562 1.514620 2.822613 3.503180 2.187304 7 C 3.008670 2.593988 2.704879 4.081413 3.539331 8 H 3.211072 2.110997 3.581286 4.082910 2.462556 9 H 3.224688 2.135168 3.562973 4.114508 2.516793 10 H 4.048623 3.478823 3.768519 5.115633 4.302010 11 H 2.839326 2.770429 2.352664 3.848492 3.769035 12 C 3.414903 3.325119 2.865732 4.415159 4.300266 13 C 3.471563 3.414903 3.098148 4.319587 4.243162 14 H 4.243162 4.300266 3.505633 5.215016 5.313044 15 H 4.319587 4.415159 3.847302 5.061020 5.215017 16 H 3.098148 2.865733 3.061091 3.847302 3.505633 6 7 8 9 10 6 C 0.000000 7 C 1.539202 0.000000 8 H 1.087554 2.142681 0.000000 9 H 1.086568 2.158724 1.736838 0.000000 10 H 2.142681 1.087554 2.342011 2.541946 0.000000 11 H 2.158724 1.086568 2.541946 3.049203 1.736838 12 C 2.593988 1.514620 3.478823 2.770429 2.110997 13 C 3.008670 2.535562 4.048623 2.839326 3.211072 14 H 3.539331 2.187304 4.302010 3.769035 2.462556 15 H 4.081413 3.503180 5.115633 3.848492 4.082910 16 H 2.704879 2.822613 3.768519 2.352663 3.581286 11 12 13 14 15 11 H 0.000000 12 C 2.135168 0.000000 13 C 3.224688 1.315767 0.000000 14 H 2.516792 1.077219 2.063835 0.000000 15 H 4.114508 2.083588 1.073526 2.389567 0.000000 16 H 3.562974 2.097179 1.072136 3.038275 1.823558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639073 -1.005084 -0.571294 2 6 0 1.629540 -0.046250 0.329700 3 1 0 0.843565 -1.141064 -1.277093 4 1 0 2.451537 -1.704533 -0.627253 5 1 0 2.452398 0.025388 1.021202 6 6 0 0.577417 1.028476 0.508798 7 6 0 -0.577417 1.028476 -0.508798 8 1 0 1.082808 1.989407 0.445847 9 1 0 0.171592 0.967946 1.514915 10 1 0 -1.082808 1.989407 -0.445847 11 1 0 -0.171592 0.967946 -1.514915 12 6 0 -1.629540 -0.046250 -0.329701 13 6 0 -1.639073 -1.005083 0.571294 14 1 0 -2.452398 0.025388 -1.021203 15 1 0 -2.451537 -1.704532 0.627253 16 1 0 -0.843566 -1.141063 1.277094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708550 2.6298999 2.1751367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0296024395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687689466 A.U. after 10 cycles Convg = 0.4842D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016553 0.000674066 -0.000188626 2 6 -0.000279603 0.000060549 -0.000081969 3 1 -0.000310259 0.000041490 0.000132096 4 1 0.000160392 -0.000208510 0.000274258 5 1 0.000052333 -0.000046636 -0.000073763 6 6 -0.000024207 0.000030854 0.000108155 7 6 0.000012070 -0.000086479 0.000074907 8 1 0.000155645 0.000015953 -0.000084429 9 1 -0.000017662 -0.000038982 0.000058594 10 1 -0.000143602 0.000039237 -0.000097196 11 1 0.000009003 -0.000000700 0.000071994 12 6 0.000289496 -0.000015204 -0.000067253 13 6 0.000031152 -0.000455442 -0.000530874 14 1 -0.000044708 0.000081581 -0.000041237 15 1 -0.000199928 0.000027319 0.000322026 16 1 0.000293324 -0.000119096 0.000123320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674066 RMS 0.000193552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000284481 RMS 0.000107047 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -5.25D-05 DEPred=-4.98D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 4.6005D+00 3.1926D-01 Trust test= 1.05D+00 RLast= 1.06D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00111 0.00326 0.00972 0.01397 0.01626 Eigenvalues --- 0.01994 0.02571 0.03351 0.04016 0.04081 Eigenvalues --- 0.04700 0.05093 0.05331 0.05471 0.07045 Eigenvalues --- 0.09727 0.09855 0.10460 0.11334 0.12541 Eigenvalues --- 0.13435 0.14953 0.15996 0.16506 0.20159 Eigenvalues --- 0.20659 0.26618 0.26972 0.29027 0.33527 Eigenvalues --- 0.35294 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.37392 0.37623 0.48616 Eigenvalues --- 0.51132 0.69561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.88204497D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49475 -0.33797 -0.24467 0.10776 -0.01988 Iteration 1 RMS(Cart)= 0.00489304 RMS(Int)= 0.00002865 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R2 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 R3 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R4 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R5 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R6 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R7 5.85465 0.00028 0.00936 0.02577 0.03513 5.88978 R8 5.78462 -0.00009 0.00688 0.03183 0.03870 5.82332 R9 2.90867 -0.00003 0.00147 -0.00115 0.00030 2.90897 R10 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R11 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R12 2.05518 0.00003 -0.00008 0.00009 0.00001 2.05519 R13 2.05332 0.00003 -0.00003 0.00007 0.00004 2.05336 R14 2.86222 0.00004 0.00034 -0.00039 -0.00005 2.86217 R15 2.48644 0.00018 -0.00052 0.00051 0.00000 2.48644 R16 2.03565 -0.00005 -0.00014 0.00008 -0.00006 2.03559 R17 2.02867 0.00004 0.00001 0.00015 0.00016 2.02883 R18 2.02604 -0.00014 -0.00001 -0.00023 -0.00024 2.02580 A1 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A2 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A3 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A4 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A5 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A6 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A7 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A8 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A9 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 A10 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A11 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A12 1.90647 -0.00008 -0.00087 0.00014 -0.00075 1.90572 A13 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A14 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A15 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A16 1.88640 -0.00017 -0.00052 -0.00072 -0.00125 1.88515 A17 1.90916 -0.00005 -0.00020 -0.00027 -0.00046 1.90870 A18 2.02974 0.00018 0.00175 -0.00046 0.00131 2.03105 A19 1.85082 0.00006 0.00014 0.00056 0.00070 1.85153 A20 1.87266 0.00005 -0.00043 0.00085 0.00045 1.87311 A21 1.90647 -0.00008 -0.00087 0.00014 -0.00075 1.90572 A22 2.21816 -0.00011 0.00029 0.00000 0.00032 2.21848 A23 1.99054 -0.00003 0.00026 -0.00071 -0.00047 1.99007 A24 2.07431 0.00015 -0.00054 0.00074 0.00018 2.07449 A25 1.17845 0.00013 0.00135 -0.00392 -0.00259 1.17585 A26 2.22555 -0.00007 -0.00011 -0.00108 -0.00111 2.22444 A27 2.11294 0.00015 0.00112 0.00039 0.00153 2.11447 A28 2.13867 0.00004 0.00084 0.00075 0.00159 2.14026 A29 2.03152 -0.00019 -0.00197 -0.00116 -0.00314 2.02838 A30 1.76833 0.00015 0.00072 -0.00364 -0.00297 1.76536 D1 3.12335 -0.00007 0.00036 -0.00045 -0.00012 3.12323 D2 -0.04009 -0.00003 0.00076 0.00145 0.00222 -0.03787 D3 -0.00636 0.00013 0.00072 0.00161 0.00235 -0.00401 D4 3.11338 0.00017 0.00112 0.00351 0.00469 3.11807 D5 2.11141 0.00009 0.00116 -0.00148 -0.00031 2.11111 D6 -1.05202 0.00013 0.00155 0.00043 0.00203 -1.05000 D7 -0.83980 0.00008 0.00073 0.00146 0.00225 -0.83755 D8 2.29043 -0.00011 0.00041 -0.00050 -0.00008 2.29035 D9 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D10 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 D11 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D12 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D13 2.12680 0.00000 0.00057 -0.00033 0.00021 2.12701 D14 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D15 0.96324 0.00010 0.00045 0.00269 0.00314 0.96637 D16 -1.03574 0.00004 0.00094 0.00151 0.00246 -1.03329 D17 2.06282 -0.00012 -0.00286 0.00227 -0.00052 2.06230 D18 -2.25295 0.00016 -0.00043 0.00031 -0.00015 -2.25310 D19 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D20 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D21 1.31517 -0.00001 -0.00010 0.00605 0.00590 1.32107 D22 -0.75559 0.00010 0.00034 0.00655 0.00689 -0.74870 D23 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D24 -2.86180 0.00004 0.00012 0.00630 0.00639 -2.85541 D25 1.25209 0.00005 0.00012 0.00668 0.00680 1.25889 D26 -3.02341 0.00000 -0.00010 0.00681 0.00671 -3.01670 D27 -0.85412 0.00000 -0.00010 0.00643 0.00630 -0.84782 D28 -0.04387 -0.00001 0.00023 0.00026 0.00047 -0.04340 D29 3.07677 0.00003 0.00060 0.00210 0.00272 3.07949 D30 -2.15740 0.00005 0.00008 0.00084 0.00089 -2.15651 D31 0.96324 0.00010 0.00045 0.00269 0.00314 0.96637 D32 2.12680 0.00000 0.00057 -0.00033 0.00021 2.12701 D33 -1.03574 0.00004 0.00094 0.00151 0.00246 -1.03329 D34 -1.05202 0.00013 0.00155 0.00043 0.00203 -1.05000 D35 3.11338 0.00017 0.00112 0.00351 0.00469 3.11807 D36 -0.04009 -0.00003 0.00076 0.00145 0.00222 -0.03787 D37 2.11141 0.00009 0.00116 -0.00148 -0.00031 2.11111 D38 -0.00636 0.00013 0.00072 0.00161 0.00235 -0.00401 D39 3.12335 -0.00007 0.00036 -0.00045 -0.00012 3.12323 D40 -0.83980 0.00008 0.00073 0.00146 0.00225 -0.83755 D41 2.29043 -0.00011 0.00041 -0.00050 -0.00008 2.29035 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.020356 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.053426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282495 -0.221012 3.240490 2 6 0 -0.803329 -0.592267 2.090643 3 1 0 0.769792 -0.266711 3.440010 4 1 0 -0.902039 0.135871 4.041387 5 1 0 -1.871330 -0.536962 1.961604 6 6 0 -0.059257 -1.086653 0.867559 7 6 0 1.476990 -1.106403 0.963420 8 1 0 -0.336100 -0.441127 0.037234 9 1 0 -0.416838 -2.079637 0.609111 10 1 0 1.875731 -1.193297 -0.044669 11 1 0 1.826470 -0.150544 1.344041 12 6 0 2.085373 -2.222630 1.786768 13 6 0 1.443321 -3.149403 2.465082 14 1 0 3.162446 -2.236359 1.778982 15 1 0 1.974171 -3.912758 3.001854 16 1 0 0.373667 -3.183296 2.527492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315769 0.000000 3 H 1.072010 2.097973 0.000000 4 H 1.073609 2.084546 1.821743 0.000000 5 H 2.063921 1.077189 3.038790 2.391177 0.000000 6 C 2.535739 1.514594 2.824381 3.504002 2.186939 7 C 3.010773 2.595154 2.709005 4.083737 3.540040 8 H 3.211258 2.111311 3.582221 4.084906 2.463598 9 H 3.224390 2.134615 3.564938 4.113929 2.514882 10 H 4.049142 3.478240 3.771558 5.116498 4.300741 11 H 2.837114 2.769184 2.350137 3.847398 3.768876 12 C 3.424410 3.330919 2.879164 4.423852 4.304363 13 C 3.486426 3.424410 3.116735 4.333414 4.250324 14 H 4.250323 4.304363 3.516151 5.221685 5.316032 15 H 4.333414 4.423852 3.864734 5.073915 5.221685 16 H 3.116736 2.879164 3.081571 3.864735 3.516152 6 7 8 9 10 6 C 0.000000 7 C 1.539362 0.000000 8 H 1.087560 2.141894 0.000000 9 H 1.086589 2.158542 1.737319 0.000000 10 H 2.141894 1.087560 2.337662 2.543403 0.000000 11 H 2.158542 1.086589 2.543403 3.048599 1.737319 12 C 2.595154 1.514594 3.478240 2.769184 2.111311 13 C 3.010773 2.535739 4.049141 2.837114 3.211258 14 H 3.540040 2.186939 4.300741 3.768876 2.463598 15 H 4.083737 3.504002 5.116498 3.847398 4.084906 16 H 2.709005 2.824381 3.771558 2.350137 3.582220 11 12 13 14 15 11 H 0.000000 12 C 2.134615 0.000000 13 C 3.224390 1.315769 0.000000 14 H 2.514882 1.077189 2.063921 0.000000 15 H 4.113929 2.084546 1.073609 2.391177 0.000000 16 H 3.564938 2.097973 1.072010 3.038790 1.821743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647118 -1.002795 -0.570784 2 6 0 1.632074 -0.045524 0.331798 3 1 0 0.856023 -1.139948 -1.281110 4 1 0 2.459028 -1.703231 -0.623968 5 1 0 2.451429 0.026121 1.027399 6 6 0 0.576591 1.026038 0.509855 7 6 0 -0.576591 1.026038 -0.509855 8 1 0 1.079030 1.988677 0.449289 9 1 0 0.168679 0.962065 1.514938 10 1 0 -1.079030 1.988677 -0.449289 11 1 0 -0.168679 0.962065 -1.514938 12 6 0 -1.632074 -0.045524 -0.331798 13 6 0 -1.647118 -1.002795 0.570784 14 1 0 -2.451428 0.026121 -1.027399 15 1 0 -2.459028 -1.703231 0.623968 16 1 0 -0.856024 -1.139947 1.281110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2810481 2.6164442 2.1693133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9064930985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687705856 A.U. after 9 cycles Convg = 0.4518D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015824 0.000541128 0.000162238 2 6 -0.000128060 -0.000086816 0.000064788 3 1 -0.000087295 -0.000094430 -0.000119675 4 1 -0.000035314 -0.000094282 0.000022435 5 1 0.000032852 -0.000027515 -0.000031662 6 6 0.000077677 -0.000005349 0.000052482 7 6 -0.000083597 -0.000021779 0.000036797 8 1 0.000022080 -0.000043287 -0.000063355 9 1 -0.000067628 0.000036081 -0.000029984 10 1 -0.000015833 0.000071917 -0.000030863 11 1 0.000072037 -0.000015876 -0.000036511 12 6 0.000116008 0.000031591 0.000116954 13 6 -0.000015432 -0.000539335 -0.000168152 14 1 -0.000029771 0.000041633 -0.000014802 15 1 0.000028854 0.000064676 0.000074991 16 1 0.000097596 0.000141643 -0.000035681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541128 RMS 0.000131313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162181 RMS 0.000051953 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -1.64D-05 DEPred=-1.05D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 6.75D-02 DXNew= 4.6005D+00 2.0241D-01 Trust test= 1.56D+00 RLast= 6.75D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00276 0.00969 0.01384 0.01627 Eigenvalues --- 0.01983 0.02701 0.03347 0.03611 0.04082 Eigenvalues --- 0.04406 0.04950 0.05091 0.05469 0.07032 Eigenvalues --- 0.09735 0.09864 0.10537 0.11592 0.12548 Eigenvalues --- 0.14864 0.14940 0.15997 0.16496 0.20662 Eigenvalues --- 0.21484 0.26521 0.26982 0.29191 0.33526 Eigenvalues --- 0.35325 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37271 0.37386 0.37627 0.48646 Eigenvalues --- 0.51134 0.69364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.21904173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62338 -0.50148 0.04383 -0.28374 0.11802 Iteration 1 RMS(Cart)= 0.00577253 RMS(Int)= 0.00012631 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R2 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 R3 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R4 5.88978 0.00016 0.02656 0.01423 0.04071 5.93048 R5 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R6 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R7 5.88978 0.00016 0.02656 0.01423 0.04071 5.93048 R8 5.82332 -0.00009 0.03293 0.01716 0.05025 5.87357 R9 2.90897 0.00002 0.00046 0.00003 0.00055 2.90952 R10 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R11 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R12 2.05519 0.00002 0.00006 0.00000 0.00007 2.05526 R13 2.05336 0.00000 0.00015 -0.00019 -0.00004 2.05331 R14 2.86217 0.00007 0.00016 0.00031 0.00049 2.86266 R15 2.48644 0.00007 0.00028 -0.00029 -0.00004 2.48640 R16 2.03559 -0.00003 -0.00020 0.00004 -0.00017 2.03542 R17 2.02883 0.00001 0.00011 -0.00006 0.00005 2.02888 R18 2.02580 -0.00002 0.00011 -0.00007 0.00002 2.02582 A1 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A2 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A3 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A4 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A5 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A6 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A7 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A8 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A9 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 A10 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A11 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A12 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A13 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A14 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A15 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A16 1.88515 -0.00003 -0.00102 0.00051 -0.00062 1.88452 A17 1.90870 0.00003 0.00023 0.00001 0.00021 1.90891 A18 2.03105 0.00004 0.00090 0.00001 0.00117 2.03222 A19 1.85153 -0.00003 -0.00007 -0.00067 -0.00070 1.85082 A20 1.87311 0.00002 0.00070 0.00008 0.00069 1.87380 A21 1.90572 -0.00003 -0.00082 0.00000 -0.00090 1.90483 A22 2.21848 -0.00001 -0.00069 0.00044 -0.00011 2.21836 A23 1.99007 -0.00004 0.00010 -0.00023 -0.00020 1.98987 A24 2.07449 0.00005 0.00062 -0.00023 0.00032 2.07481 A25 1.17585 -0.00001 -0.00414 -0.00286 -0.00699 1.16886 A26 2.22444 0.00000 -0.00245 0.00058 -0.00155 2.22289 A27 2.11447 0.00000 0.00141 -0.00059 0.00100 2.11547 A28 2.14026 -0.00010 0.00026 -0.00039 -0.00010 2.14015 A29 2.02838 0.00010 -0.00171 0.00098 -0.00094 2.02744 A30 1.76536 0.00013 -0.00376 -0.00166 -0.00532 1.76004 D1 3.12323 -0.00005 -0.00091 0.00034 -0.00066 3.12257 D2 -0.03787 -0.00006 0.00077 -0.00102 -0.00035 -0.03822 D3 -0.00401 0.00005 0.00194 0.00064 0.00260 -0.00141 D4 3.11807 0.00005 0.00361 -0.00071 0.00292 3.12099 D5 2.11111 0.00005 -0.00253 0.00009 -0.00251 2.10860 D6 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05219 D7 -0.83755 0.00003 0.00042 0.00092 0.00117 -0.83639 D8 2.29035 -0.00007 -0.00227 0.00062 -0.00193 2.28842 D9 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D10 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D11 -0.04340 0.00002 0.00444 0.00299 0.00735 -0.03604 D12 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D13 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D14 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D15 0.96637 0.00001 0.00625 0.00096 0.00716 0.97354 D16 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 D17 2.06230 0.00004 0.00414 0.00228 0.00671 2.06901 D18 -2.25310 0.00003 0.00438 -0.00042 0.00362 -2.24947 D19 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D20 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D21 1.32107 0.00001 0.00086 0.00020 0.00111 1.32218 D22 -0.74870 0.00006 0.00231 0.00119 0.00352 -0.74518 D23 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D24 -2.85541 0.00004 0.00159 0.00069 0.00232 -2.85309 D25 1.25889 0.00002 0.00180 0.00068 0.00246 1.26135 D26 -3.01670 -0.00001 0.00130 0.00017 0.00141 -3.01530 D27 -0.84782 0.00000 0.00108 0.00018 0.00126 -0.84656 D28 -0.04340 0.00002 0.00444 0.00299 0.00735 -0.03604 D29 3.07949 0.00001 0.00605 0.00169 0.00766 3.08715 D30 -2.15651 0.00002 0.00464 0.00226 0.00686 -2.14965 D31 0.96637 0.00001 0.00625 0.00096 0.00716 0.97354 D32 2.12701 0.00006 0.00476 0.00301 0.00777 2.13479 D33 -1.03329 0.00005 0.00637 0.00171 0.00808 -1.02521 D34 -1.05000 0.00004 -0.00086 -0.00127 -0.00220 -1.05220 D35 3.11807 0.00005 0.00361 -0.00071 0.00292 3.12099 D36 -0.03787 -0.00006 0.00077 -0.00102 -0.00035 -0.03822 D37 2.11111 0.00005 -0.00253 0.00009 -0.00251 2.10860 D38 -0.00401 0.00005 0.00194 0.00064 0.00260 -0.00141 D39 3.12323 -0.00005 -0.00091 0.00034 -0.00066 3.12257 D40 -0.83755 0.00003 0.00042 0.00092 0.00117 -0.83639 D41 2.29035 -0.00007 -0.00227 0.00062 -0.00193 2.28842 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.028195 0.001800 NO RMS Displacement 0.005774 0.001200 NO Predicted change in Energy=-5.713698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283661 -0.212209 3.239566 2 6 0 -0.804444 -0.591001 2.092181 3 1 0 0.769188 -0.251790 3.437474 4 1 0 -0.903119 0.142328 4.041605 5 1 0 -1.872846 -0.542342 1.964543 6 6 0 -0.059538 -1.086534 0.869746 7 6 0 1.477009 -1.107725 0.965189 8 1 0 -0.335318 -0.441987 0.038260 9 1 0 -0.418369 -2.079236 0.612048 10 1 0 1.874800 -1.193122 -0.043441 11 1 0 1.827649 -0.152561 1.346423 12 6 0 2.086339 -2.224577 1.787467 13 6 0 1.444913 -3.156254 2.459584 14 1 0 3.163397 -2.233569 1.784567 15 1 0 1.975453 -3.918288 2.998586 16 1 0 0.375120 -3.194321 2.517209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315747 0.000000 3 H 1.072019 2.097903 0.000000 4 H 1.073635 2.085128 1.821240 0.000000 5 H 2.064021 1.077099 3.038798 2.392348 0.000000 6 C 2.535886 1.514855 2.824325 3.504628 2.186964 7 C 3.012424 2.596563 2.710319 4.085582 3.541171 8 H 3.209957 2.112078 3.579213 4.085412 2.466703 9 H 3.226110 2.134173 3.568317 4.114875 2.511332 10 H 4.049602 3.478761 3.771638 5.117407 4.301204 11 H 2.836402 2.770613 2.345779 3.848124 3.771958 12 C 3.431488 3.334374 2.889515 4.429474 4.305394 13 C 3.501962 3.431489 3.138277 4.347032 4.252661 14 H 4.252660 4.305394 3.520196 5.222610 5.315673 15 H 4.347032 4.429474 3.884701 5.085535 5.222611 16 H 3.138277 2.889515 3.108161 3.884702 3.520197 6 7 8 9 10 6 C 0.000000 7 C 1.539654 0.000000 8 H 1.087596 2.141712 0.000000 9 H 1.086566 2.158935 1.736869 0.000000 10 H 2.141712 1.087596 2.335701 2.544304 0.000000 11 H 2.158935 1.086566 2.544304 3.048931 1.736869 12 C 2.596563 1.514855 3.478761 2.770613 2.112078 13 C 3.012424 2.535886 4.049602 2.836402 3.209957 14 H 3.541171 2.186964 4.301204 3.771958 2.466703 15 H 4.085582 3.504628 5.117407 3.848124 4.085412 16 H 2.710319 2.824325 3.771638 2.345779 3.579213 11 12 13 14 15 11 H 0.000000 12 C 2.134173 0.000000 13 C 3.226111 1.315747 0.000000 14 H 2.511332 1.077099 2.064021 0.000000 15 H 4.114875 2.085128 1.073635 2.392348 0.000000 16 H 3.568317 2.097903 1.072019 3.038798 1.821240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654991 -0.999458 -0.571786 2 6 0 1.633099 -0.046722 0.335410 3 1 0 0.869005 -1.133262 -1.288408 4 1 0 2.465623 -1.701660 -0.621588 5 1 0 2.446889 0.021632 1.037703 6 6 0 0.575893 1.023940 0.510862 7 6 0 -0.575893 1.023940 -0.510862 8 1 0 1.076887 1.987470 0.451874 9 1 0 0.166643 0.959254 1.515330 10 1 0 -1.076887 1.987470 -0.451874 11 1 0 -0.166642 0.959254 -1.515330 12 6 0 -1.633099 -0.046722 -0.335410 13 6 0 -1.654991 -0.999458 0.571786 14 1 0 -2.446889 0.021631 -1.037704 15 1 0 -2.465623 -1.701660 0.621588 16 1 0 -0.869005 -1.133261 1.288409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2883074 2.6038819 2.1654406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7934999148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687713229 A.U. after 9 cycles Convg = 0.5825D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104728 0.000221066 0.000310994 2 6 0.000104400 -0.000084884 -0.000013276 3 1 -0.000029634 -0.000082415 -0.000167812 4 1 -0.000098357 0.000017236 -0.000114337 5 1 -0.000024059 -0.000017401 -0.000027464 6 6 0.000089049 -0.000093856 0.000039960 7 6 -0.000096615 0.000059181 0.000074152 8 1 -0.000026125 0.000010465 0.000010570 9 1 -0.000012830 0.000007321 -0.000038356 10 1 0.000025022 -0.000015520 0.000006066 11 1 0.000017633 0.000014695 -0.000034096 12 6 -0.000105075 0.000081783 0.000023478 13 6 -0.000133368 -0.000352329 0.000120971 14 1 0.000026548 0.000028806 -0.000010068 15 1 0.000112026 0.000045409 -0.000091827 16 1 0.000046659 0.000160442 -0.000088956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352329 RMS 0.000103335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175954 RMS 0.000048863 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -7.37D-06 DEPred=-5.71D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.6005D+00 2.4931D-01 Trust test= 1.29D+00 RLast= 8.31D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00069 0.00251 0.00969 0.01369 0.01629 Eigenvalues --- 0.01965 0.02651 0.03312 0.03343 0.04088 Eigenvalues --- 0.04519 0.05086 0.05199 0.05469 0.07343 Eigenvalues --- 0.09753 0.09877 0.10560 0.11504 0.12557 Eigenvalues --- 0.14924 0.15262 0.15997 0.16660 0.20700 Eigenvalues --- 0.21958 0.26924 0.26973 0.29308 0.33569 Eigenvalues --- 0.35372 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37290 0.37485 0.37634 0.48656 Eigenvalues --- 0.51147 0.69271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.50220471D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46849 -0.55308 -0.05691 0.11965 0.02185 Iteration 1 RMS(Cart)= 0.00365770 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R2 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 R3 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R4 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R5 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R6 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R7 5.93048 0.00003 0.01371 0.00778 0.02148 5.95196 R8 5.87357 -0.00002 0.01910 0.00949 0.02860 5.90218 R9 2.90952 -0.00012 -0.00017 -0.00022 -0.00039 2.90914 R10 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R11 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R12 2.05526 0.00000 0.00006 -0.00002 0.00004 2.05530 R13 2.05331 0.00001 0.00001 -0.00002 -0.00001 2.05330 R14 2.86266 -0.00005 0.00017 -0.00024 -0.00007 2.86259 R15 2.48640 0.00004 0.00020 -0.00010 0.00010 2.48651 R16 2.03542 0.00003 -0.00006 0.00009 0.00003 2.03545 R17 2.02888 -0.00002 0.00000 -0.00008 -0.00008 2.02880 R18 2.02582 -0.00005 0.00006 -0.00018 -0.00012 2.02570 A1 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13960 A2 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A3 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A4 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A5 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A6 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A7 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A8 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A9 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 A10 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A11 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A12 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A13 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A14 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A15 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A16 1.88452 0.00003 -0.00005 0.00012 0.00007 1.88459 A17 1.90891 0.00002 0.00031 0.00012 0.00043 1.90933 A18 2.03222 -0.00004 -0.00011 -0.00015 -0.00025 2.03197 A19 1.85082 -0.00002 -0.00053 0.00028 -0.00025 1.85057 A20 1.87380 -0.00003 0.00047 -0.00067 -0.00021 1.87359 A21 1.90483 0.00004 -0.00013 0.00032 0.00019 1.90501 A22 2.21836 0.00005 -0.00035 0.00034 0.00001 2.21837 A23 1.98987 -0.00005 -0.00007 -0.00013 -0.00021 1.98966 A24 2.07481 0.00001 0.00042 -0.00022 0.00019 2.07500 A25 1.16886 -0.00009 -0.00390 -0.00147 -0.00535 1.16351 A26 2.22289 0.00004 -0.00079 0.00076 -0.00001 2.22288 A27 2.11547 -0.00005 0.00009 -0.00043 -0.00033 2.11514 A28 2.14015 -0.00013 -0.00067 0.00011 -0.00055 2.13961 A29 2.02744 0.00018 0.00056 0.00033 0.00086 2.02830 A30 1.76004 0.00004 -0.00264 -0.00106 -0.00367 1.75637 D1 3.12257 -0.00002 -0.00054 0.00006 -0.00048 3.12209 D2 -0.03822 -0.00004 -0.00072 -0.00055 -0.00127 -0.03949 D3 -0.00141 -0.00001 0.00088 -0.00028 0.00061 -0.00080 D4 3.12099 -0.00003 0.00070 -0.00088 -0.00018 3.12080 D5 2.10860 0.00000 -0.00179 0.00002 -0.00177 2.10683 D6 -1.05219 -0.00002 -0.00197 -0.00059 -0.00256 -1.05475 D7 -0.83639 0.00001 -0.00003 0.00085 0.00081 -0.83558 D8 2.28842 0.00000 -0.00139 0.00116 -0.00024 2.28818 D9 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D10 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D11 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D12 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D13 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D14 3.08715 -0.00002 0.00375 0.00060 0.00436 3.09150 D15 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D16 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 D17 2.06901 0.00008 0.00491 0.00062 0.00556 2.07457 D18 -2.24947 -0.00005 0.00268 -0.00099 0.00167 -2.24781 D19 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D20 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D21 1.32218 0.00007 -0.00027 0.00068 0.00042 1.32261 D22 -0.74518 -0.00002 0.00073 -0.00108 -0.00035 -0.74553 D23 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D24 -2.85309 0.00002 0.00023 -0.00020 0.00004 -2.85305 D25 1.26135 -0.00002 0.00024 -0.00062 -0.00038 1.26097 D26 -3.01530 -0.00001 -0.00026 -0.00016 -0.00042 -3.01571 D27 -0.84656 0.00003 -0.00026 0.00026 0.00000 -0.84655 D28 -0.03604 0.00000 0.00392 0.00118 0.00511 -0.03093 D29 3.08715 -0.00002 0.00375 0.00060 0.00436 3.09150 D30 -2.14965 0.00001 0.00370 0.00164 0.00534 -2.14431 D31 0.97354 -0.00001 0.00353 0.00106 0.00459 0.97813 D32 2.13479 0.00003 0.00414 0.00150 0.00565 2.14044 D33 -1.02521 0.00001 0.00397 0.00092 0.00490 -1.02031 D34 -1.05220 -0.00002 -0.00197 -0.00059 -0.00256 -1.05475 D35 3.12099 -0.00003 0.00070 -0.00088 -0.00018 3.12080 D36 -0.03822 -0.00004 -0.00072 -0.00055 -0.00127 -0.03949 D37 2.10860 0.00000 -0.00179 0.00002 -0.00177 2.10683 D38 -0.00141 -0.00001 0.00088 -0.00028 0.00061 -0.00080 D39 3.12257 -0.00002 -0.00054 0.00006 -0.00048 3.12209 D40 -0.83639 0.00001 -0.00003 0.00085 0.00081 -0.83558 D41 2.28842 0.00000 -0.00139 0.00116 -0.00024 2.28818 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016406 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-1.294462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283078 -0.207319 3.238882 2 6 0 -0.804320 -0.591504 2.093437 3 1 0 0.770206 -0.243109 3.434840 4 1 0 -0.902857 0.146838 4.040784 5 1 0 -1.873087 -0.547170 1.967154 6 6 0 -0.059523 -1.087161 0.871032 7 6 0 1.476816 -1.107914 0.966593 8 1 0 -0.335497 -0.442568 0.039618 9 1 0 -0.418472 -2.079760 0.613123 10 1 0 1.874791 -1.193398 -0.041980 11 1 0 1.827602 -0.152725 1.347612 12 6 0 2.086046 -2.224850 1.788765 13 6 0 1.444597 -3.159921 2.456240 14 1 0 3.163142 -2.231010 1.789423 15 1 0 1.975458 -3.921575 2.995379 16 1 0 0.374748 -3.200044 2.510106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315802 0.000000 3 H 1.071956 2.097588 0.000000 4 H 1.073593 2.084951 1.821639 0.000000 5 H 2.064199 1.077114 3.038676 2.392266 0.000000 6 C 2.535905 1.514818 2.823826 3.504469 2.186798 7 C 3.011909 2.596158 2.709138 4.085083 3.540820 8 H 3.208330 2.111907 3.576297 4.083948 2.467898 9 H 3.227844 2.134271 3.570480 4.115972 2.509608 10 H 4.048803 3.478494 3.769806 5.116691 4.301258 11 H 2.834581 2.770522 2.341533 3.846859 3.772866 12 C 3.433077 3.333896 2.892801 4.430580 4.303622 13 C 3.509309 3.433077 3.149643 4.353846 4.251199 14 H 4.251199 4.303622 3.519274 5.220646 5.313239 15 H 4.353846 4.430580 3.895750 5.092107 5.220646 16 H 3.149644 2.892801 3.123298 3.895750 3.519275 6 7 8 9 10 6 C 0.000000 7 C 1.539448 0.000000 8 H 1.087618 2.141600 0.000000 9 H 1.086560 2.159060 1.736719 0.000000 10 H 2.141600 1.087618 2.335761 2.544377 0.000000 11 H 2.159060 1.086560 2.544377 3.049227 1.736719 12 C 2.596158 1.514818 3.478494 2.770522 2.111907 13 C 3.011909 2.535905 4.048803 2.834581 3.208330 14 H 3.540820 2.186798 4.301258 3.772866 2.467898 15 H 4.085083 3.504469 5.116691 3.846859 4.083948 16 H 2.709138 2.823826 3.769806 2.341533 3.576297 11 12 13 14 15 11 H 0.000000 12 C 2.134271 0.000000 13 C 3.227844 1.315802 0.000000 14 H 2.509608 1.077114 2.064199 0.000000 15 H 4.115972 2.084951 1.073593 2.392266 0.000000 16 H 3.570481 2.097588 1.071956 3.038676 1.821639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658542 -0.997210 -0.572756 2 6 0 1.632318 -0.047921 0.338012 3 1 0 0.875560 -1.128025 -1.293113 4 1 0 2.469228 -1.699413 -0.620725 5 1 0 2.442643 0.017860 1.044568 6 6 0 0.574835 1.022670 0.511899 7 6 0 -0.574835 1.022670 -0.511899 8 1 0 1.076109 1.986133 0.453800 9 1 0 0.164077 0.958207 1.515759 10 1 0 -1.076109 1.986133 -0.453800 11 1 0 -0.164077 0.958207 -1.515759 12 6 0 -1.632318 -0.047921 -0.338012 13 6 0 -1.658543 -0.997210 0.572756 14 1 0 -2.442642 0.017860 -1.044569 15 1 0 -2.469228 -1.699413 0.620725 16 1 0 -0.875560 -1.128024 1.293113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921976 2.5991225 2.1656059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7763717560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687715525 A.U. after 9 cycles Convg = 0.4047D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003428 0.000021036 0.000145332 2 6 0.000079872 -0.000052365 0.000011852 3 1 0.000004888 -0.000027009 -0.000077566 4 1 -0.000040845 0.000053845 -0.000066957 5 1 -0.000017873 0.000001523 0.000002344 6 6 0.000028393 -0.000017284 0.000005119 7 6 -0.000029420 0.000012580 0.000010360 8 1 -0.000023811 0.000012337 0.000001552 9 1 0.000016644 0.000014477 -0.000016775 10 1 0.000023886 -0.000011994 -0.000002679 11 1 -0.000013951 -0.000002132 -0.000023850 12 6 -0.000082588 0.000039914 0.000029120 13 6 -0.000013397 -0.000098155 0.000108451 14 1 0.000017503 -0.000003222 0.000003248 15 1 0.000050591 -0.000009177 -0.000080045 16 1 0.000003536 0.000065626 -0.000049506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145332 RMS 0.000045463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081837 RMS 0.000024118 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -2.30D-06 DEPred=-1.29D-06 R= 1.77D+00 SS= 1.41D+00 RLast= 4.72D-02 DXNew= 4.6005D+00 1.4145D-01 Trust test= 1.77D+00 RLast= 4.72D-02 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00255 0.00970 0.01317 0.01630 Eigenvalues --- 0.01933 0.02466 0.03313 0.03343 0.04092 Eigenvalues --- 0.04815 0.05081 0.05187 0.05470 0.07002 Eigenvalues --- 0.09760 0.09878 0.10577 0.11203 0.12556 Eigenvalues --- 0.13192 0.14915 0.15997 0.16719 0.19874 Eigenvalues --- 0.20728 0.26661 0.26961 0.29041 0.33504 Eigenvalues --- 0.35401 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37324 0.37392 0.37638 0.48655 Eigenvalues --- 0.51156 0.69741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.72497875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76123 -0.81770 -0.08948 0.19707 -0.05113 Iteration 1 RMS(Cart)= 0.00205992 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R2 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 R3 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R4 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R5 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R6 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R7 5.95196 0.00001 0.00884 0.00247 0.01131 5.96327 R8 5.90218 -0.00001 0.01129 0.00372 0.01500 5.91718 R9 2.90914 -0.00005 -0.00017 -0.00014 -0.00031 2.90883 R10 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R11 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R12 2.05530 0.00001 0.00001 0.00006 0.00007 2.05537 R13 2.05330 -0.00001 -0.00003 -0.00005 -0.00008 2.05322 R14 2.86259 -0.00001 -0.00004 0.00006 0.00003 2.86262 R15 2.48651 -0.00001 -0.00001 0.00007 0.00005 2.48656 R16 2.03545 0.00002 0.00003 0.00002 0.00006 2.03551 R17 2.02880 -0.00001 -0.00009 0.00003 -0.00005 2.02874 R18 2.02570 0.00000 -0.00008 0.00005 -0.00004 2.02567 A1 2.13960 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A2 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A3 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A4 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A5 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A6 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A7 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A8 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A9 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 A10 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A11 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A12 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A13 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A14 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A15 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A16 1.88459 0.00002 0.00020 -0.00001 0.00019 1.88478 A17 1.90933 -0.00001 0.00029 -0.00028 0.00001 1.90934 A18 2.03197 -0.00002 -0.00019 0.00003 -0.00016 2.03181 A19 1.85057 -0.00001 -0.00018 0.00006 -0.00012 1.85045 A20 1.87359 -0.00001 -0.00037 0.00016 -0.00020 1.87339 A21 1.90501 0.00003 0.00023 0.00005 0.00028 1.90529 A22 2.21837 0.00003 0.00007 0.00013 0.00019 2.21856 A23 1.98966 -0.00001 -0.00008 -0.00003 -0.00011 1.98955 A24 2.07500 -0.00002 0.00000 -0.00011 -0.00010 2.07490 A25 1.16351 -0.00004 -0.00250 -0.00058 -0.00309 1.16042 A26 2.22288 0.00004 0.00060 0.00037 0.00096 2.22384 A27 2.11514 -0.00002 -0.00039 0.00009 -0.00029 2.11485 A28 2.13961 -0.00006 -0.00051 0.00002 -0.00050 2.13911 A29 2.02830 0.00008 0.00090 -0.00011 0.00079 2.02909 A30 1.75637 0.00002 -0.00124 -0.00064 -0.00189 1.75448 D1 3.12209 0.00000 -0.00024 0.00024 -0.00001 3.12208 D2 -0.03949 -0.00001 -0.00116 -0.00014 -0.00130 -0.04079 D3 -0.00080 -0.00003 0.00000 -0.00034 -0.00035 -0.00115 D4 3.12080 -0.00004 -0.00091 -0.00072 -0.00164 3.11917 D5 2.10683 0.00000 -0.00037 -0.00018 -0.00055 2.10628 D6 -1.05475 -0.00001 -0.00128 -0.00056 -0.00184 -1.05660 D7 -0.83558 0.00000 0.00068 -0.00007 0.00062 -0.83496 D8 2.28818 0.00002 0.00044 0.00049 0.00093 2.28911 D9 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D10 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 D11 -0.03093 0.00001 0.00248 0.00092 0.00339 -0.02754 D12 -2.14431 0.00000 0.00263 0.00078 0.00341 -2.14090 D13 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D14 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D15 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D16 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 D17 2.07457 0.00003 0.00256 0.00050 0.00305 2.07762 D18 -2.24781 -0.00003 0.00036 0.00018 0.00054 -2.24727 D19 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D20 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D21 1.32261 0.00002 0.00009 -0.00057 -0.00048 1.32213 D22 -0.74553 -0.00001 -0.00082 -0.00011 -0.00093 -0.74646 D23 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D24 -2.85305 0.00000 -0.00037 -0.00034 -0.00071 -2.85376 D25 1.26097 -0.00001 -0.00077 -0.00019 -0.00097 1.26001 D26 -3.01571 -0.00001 -0.00073 -0.00028 -0.00100 -3.01672 D27 -0.84655 0.00000 -0.00032 -0.00042 -0.00074 -0.84730 D28 -0.03093 0.00001 0.00248 0.00092 0.00339 -0.02754 D29 3.09150 -0.00001 0.00160 0.00056 0.00215 3.09366 D30 -2.14431 0.00000 0.00263 0.00078 0.00341 -2.14090 D31 0.97813 -0.00001 0.00175 0.00042 0.00217 0.98030 D32 2.14044 0.00000 0.00291 0.00061 0.00352 2.14396 D33 -1.02031 -0.00001 0.00204 0.00024 0.00228 -1.01803 D34 -1.05475 -0.00001 -0.00128 -0.00056 -0.00184 -1.05660 D35 3.12080 -0.00004 -0.00091 -0.00072 -0.00164 3.11917 D36 -0.03949 -0.00001 -0.00116 -0.00014 -0.00130 -0.04079 D37 2.10683 0.00000 -0.00037 -0.00018 -0.00055 2.10628 D38 -0.00080 -0.00003 0.00000 -0.00034 -0.00035 -0.00115 D39 3.12209 0.00000 -0.00024 0.00024 -0.00001 3.12208 D40 -0.83558 0.00000 0.00068 -0.00007 0.00062 -0.83496 D41 2.28818 0.00002 0.00044 0.00049 0.00093 2.28911 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008577 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-4.723946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282844 -0.204804 3.238689 2 6 0 -0.804186 -0.592145 2.094322 3 1 0 0.770698 -0.238570 3.433522 4 1 0 -0.902920 0.150075 4.040005 5 1 0 -1.873152 -0.549888 1.968767 6 6 0 -0.059487 -1.087461 0.871702 7 6 0 1.476688 -1.108035 0.967307 8 1 0 -0.335730 -0.442543 0.040580 9 1 0 -0.418279 -2.079941 0.613299 10 1 0 1.874907 -1.193961 -0.041173 11 1 0 1.827383 -0.152665 1.347833 12 6 0 2.085782 -2.224802 1.789833 13 6 0 1.444480 -3.161897 2.454660 14 1 0 3.162912 -2.229646 1.792264 15 1 0 1.975733 -3.923837 2.992951 16 1 0 0.374587 -3.203070 2.506446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315830 0.000000 3 H 1.071937 2.097315 0.000000 4 H 1.073564 2.084783 1.822049 0.000000 5 H 2.064187 1.077144 3.038481 2.391929 0.000000 6 C 2.536060 1.514832 2.823605 3.504429 2.186760 7 C 3.011803 2.595898 2.708617 4.084953 3.540604 8 H 3.207370 2.111797 3.574610 4.082683 2.468419 9 H 3.229110 2.134453 3.571829 4.117057 2.508986 10 H 4.048681 3.478514 3.769025 5.116519 4.301469 11 H 2.833922 2.770477 2.339671 3.846296 3.773235 12 C 3.433652 3.333197 2.894180 4.431214 4.302385 13 C 3.513225 3.433653 3.155629 4.358069 4.250338 14 H 4.250337 4.302385 3.518636 5.219809 5.311750 15 H 4.358069 4.431214 3.902230 5.097031 5.219809 16 H 3.155629 2.894181 3.131235 3.902231 3.518637 6 7 8 9 10 6 C 0.000000 7 C 1.539284 0.000000 8 H 1.087655 2.141626 0.000000 9 H 1.086517 2.158894 1.736633 0.000000 10 H 2.141626 1.087655 2.336285 2.544012 0.000000 11 H 2.158894 1.086517 2.544012 3.049087 1.736633 12 C 2.595899 1.514832 3.478514 2.770477 2.111797 13 C 3.011803 2.536060 4.048681 2.833921 3.207370 14 H 3.540604 2.186760 4.301469 3.773235 2.468419 15 H 4.084954 3.504429 5.116519 3.846296 4.082683 16 H 2.708617 2.823605 3.769025 2.339671 3.574610 11 12 13 14 15 11 H 0.000000 12 C 2.134453 0.000000 13 C 3.229111 1.315830 0.000000 14 H 2.508985 1.077144 2.064187 0.000000 15 H 4.117057 2.084783 1.073564 2.391929 0.000000 16 H 3.571830 2.097315 1.071937 3.038481 1.822049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660465 -0.996104 -0.573188 2 6 0 1.631638 -0.048765 0.339570 3 1 0 0.879062 -1.125240 -1.295533 4 1 0 2.471795 -1.697555 -0.620612 5 1 0 2.440259 0.015706 1.048240 6 6 0 0.574266 1.022124 0.512414 7 6 0 -0.574265 1.022124 -0.512414 8 1 0 1.076045 1.985385 0.454625 9 1 0 0.162521 0.958177 1.515856 10 1 0 -1.076045 1.985385 -0.454625 11 1 0 -0.162521 0.958177 -1.515856 12 6 0 -1.631638 -0.048765 -0.339570 13 6 0 -1.660465 -0.996104 0.573188 14 1 0 -2.440259 0.015705 -1.048241 15 1 0 -2.471795 -1.697555 0.620612 16 1 0 -0.879062 -1.125239 1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938319 2.5967568 2.1657192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7671400518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687716133 A.U. after 9 cycles Convg = 0.2353D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016737 -0.000050060 -0.000007320 2 6 0.000012767 0.000013670 -0.000012043 3 1 0.000005890 0.000012028 0.000003086 4 1 0.000006998 0.000023173 -0.000008215 5 1 -0.000002717 -0.000000270 0.000003267 6 6 -0.000015301 -0.000019246 0.000007495 7 6 0.000013565 0.000011290 0.000018688 8 1 -0.000005817 0.000006199 0.000011978 9 1 -0.000004610 -0.000002362 -0.000004668 10 1 0.000004550 -0.000012006 0.000007134 11 1 0.000005051 0.000004382 -0.000001979 12 6 -0.000010706 -0.000004226 -0.000019038 13 6 0.000015649 0.000045068 0.000023734 14 1 0.000002290 -0.000001686 0.000003169 15 1 -0.000005098 -0.000014462 -0.000020453 16 1 -0.000005775 -0.000011492 -0.000004835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050060 RMS 0.000014606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019304 RMS 0.000006568 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -6.08D-07 DEPred=-4.72D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.56D-02 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00252 0.00971 0.01261 0.01631 Eigenvalues --- 0.01897 0.02509 0.03272 0.03344 0.04014 Eigenvalues --- 0.04092 0.05079 0.05126 0.05471 0.07106 Eigenvalues --- 0.09760 0.09877 0.10595 0.11443 0.12556 Eigenvalues --- 0.12839 0.14912 0.15997 0.16538 0.19952 Eigenvalues --- 0.20748 0.26589 0.26952 0.29309 0.33538 Eigenvalues --- 0.35416 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37335 0.37368 0.37640 0.48652 Eigenvalues --- 0.51160 0.70040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.13138869D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08647 -0.06215 -0.09241 0.09761 -0.02951 Iteration 1 RMS(Cart)= 0.00016254 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R2 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 R3 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R4 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R5 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R6 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R7 5.96327 -0.00001 -0.00023 0.00034 0.00010 5.96338 R8 5.91718 0.00001 -0.00029 0.00023 -0.00005 5.91712 R9 2.90883 0.00002 -0.00006 0.00012 0.00006 2.90888 R10 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R11 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R12 2.05537 0.00000 0.00000 -0.00001 -0.00001 2.05536 R13 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R14 2.86262 -0.00002 -0.00003 -0.00003 -0.00007 2.86255 R15 2.48656 -0.00001 0.00001 -0.00002 -0.00001 2.48654 R16 2.03551 0.00000 0.00002 -0.00001 0.00001 2.03552 R17 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R18 2.02567 0.00001 -0.00001 0.00004 0.00002 2.02569 A1 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A2 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A3 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A4 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A5 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A6 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A7 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A8 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A9 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 A10 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A11 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A12 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A13 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A14 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A15 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A16 1.88478 0.00001 0.00002 -0.00002 0.00000 1.88479 A17 1.90934 0.00000 -0.00002 0.00012 0.00010 1.90945 A18 2.03181 0.00000 -0.00006 0.00003 -0.00003 2.03177 A19 1.85045 0.00000 0.00005 -0.00004 0.00001 1.85046 A20 1.87339 -0.00001 -0.00006 -0.00013 -0.00019 1.87321 A21 1.90529 0.00000 0.00007 0.00003 0.00010 1.90539 A22 2.21856 0.00000 0.00003 -0.00004 -0.00001 2.21855 A23 1.98955 0.00000 -0.00001 0.00004 0.00002 1.98957 A24 2.07490 0.00000 -0.00002 0.00000 -0.00002 2.07489 A25 1.16042 0.00000 0.00000 0.00001 0.00002 1.16044 A26 2.22384 0.00001 0.00016 0.00024 0.00040 2.22424 A27 2.11485 0.00000 -0.00006 0.00004 -0.00002 2.11483 A28 2.13911 0.00000 0.00000 0.00002 0.00002 2.13912 A29 2.02909 -0.00001 0.00006 -0.00005 0.00001 2.02910 A30 1.75448 0.00000 0.00002 0.00004 0.00006 1.75454 D1 3.12208 0.00000 0.00003 0.00002 0.00004 3.12212 D2 -0.04079 0.00000 -0.00005 0.00006 0.00000 -0.04079 D3 -0.00115 -0.00001 -0.00012 -0.00020 -0.00032 -0.00147 D4 3.11917 -0.00001 -0.00021 -0.00016 -0.00037 3.11880 D5 2.10628 0.00000 0.00007 0.00009 0.00016 2.10643 D6 -1.05660 0.00000 -0.00001 0.00013 0.00011 -1.05648 D7 -0.83496 0.00000 0.00006 0.00006 0.00011 -0.83485 D8 2.28911 0.00002 0.00020 0.00026 0.00047 2.28958 D9 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D10 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 D11 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D12 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D13 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D14 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D15 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D16 -1.01803 0.00000 -0.00016 0.00014 -0.00003 -1.01806 D17 2.07762 0.00000 -0.00007 -0.00002 -0.00009 2.07753 D18 -2.24727 0.00000 -0.00016 0.00000 -0.00017 -2.24744 D19 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D20 -0.84730 0.00000 0.00004 0.00006 0.00009 -0.84720 D21 1.32213 0.00001 0.00007 0.00022 0.00028 1.32241 D22 -0.74646 -0.00001 -0.00013 -0.00011 -0.00024 -0.74669 D23 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D24 -2.85376 0.00000 -0.00003 0.00005 0.00002 -2.85373 D25 1.26001 -0.00001 -0.00006 -0.00011 -0.00017 1.25984 D26 -3.01672 0.00000 0.00001 -0.00011 -0.00010 -3.01682 D27 -0.84730 0.00000 0.00004 0.00006 0.00009 -0.84720 D28 -0.02754 0.00000 -0.00007 -0.00011 -0.00018 -0.02772 D29 3.09366 0.00000 -0.00015 -0.00007 -0.00022 3.09344 D30 -2.14090 0.00000 -0.00002 0.00000 -0.00002 -2.14092 D31 0.98030 0.00000 -0.00010 0.00004 -0.00006 0.98024 D32 2.14396 0.00000 -0.00008 0.00010 0.00002 2.14397 D33 -1.01803 0.00000 -0.00016 0.00014 -0.00003 -1.01806 D34 -1.05660 0.00000 -0.00001 0.00013 0.00011 -1.05648 D35 3.11917 -0.00001 -0.00021 -0.00016 -0.00037 3.11880 D36 -0.04079 0.00000 -0.00005 0.00006 0.00000 -0.04079 D37 2.10628 0.00000 0.00007 0.00009 0.00016 2.10643 D38 -0.00115 -0.00001 -0.00012 -0.00020 -0.00032 -0.00147 D39 3.12208 0.00000 0.00003 0.00002 0.00004 3.12212 D40 -0.83496 0.00000 0.00006 0.00006 0.00011 -0.83485 D41 2.28911 0.00002 0.00020 0.00026 0.00047 2.28958 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.588494D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0736 -DE/DX = 0.0 ! ! R4 R(1,16) 3.1556 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0771 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5148 -DE/DX = 0.0 ! ! R7 R(3,13) 3.1556 -DE/DX = 0.0 ! ! R8 R(3,16) 3.1312 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5393 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0865 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,12) 1.5148 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.5618 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1719 -DE/DX = 0.0 ! ! A3 A(2,1,16) 66.4873 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.2586 -DE/DX = 0.0 ! ! A5 A(4,1,16) 127.4167 -DE/DX = 0.0 ! ! A6 A(1,2,5) 118.8832 -DE/DX = 0.0 ! ! A7 A(1,2,6) 127.114 -DE/DX = 0.0 ! ! A8 A(5,2,6) 113.9929 -DE/DX = 0.0 ! ! A9 A(1,3,13) 100.5244 -DE/DX = 0.0 ! ! A10 A(2,6,7) 116.414 -DE/DX = 0.0 ! ! A11 A(2,6,8) 107.3375 -DE/DX = 0.0 ! ! A12 A(2,6,9) 109.1649 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.9902 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.3974 -DE/DX = 0.0 ! ! A15 A(8,6,9) 106.0229 -DE/DX = 0.0 ! ! A16 A(6,7,10) 107.9902 -DE/DX = 0.0 ! ! A17 A(6,7,11) 109.3974 -DE/DX = 0.0 ! ! A18 A(6,7,12) 116.414 -DE/DX = 0.0 ! ! A19 A(10,7,11) 106.0229 -DE/DX = 0.0 ! ! A20 A(10,7,12) 107.3375 -DE/DX = 0.0 ! ! A21 A(11,7,12) 109.1649 -DE/DX = 0.0 ! ! A22 A(7,12,13) 127.114 -DE/DX = 0.0 ! ! A23 A(7,12,14) 113.9929 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.8832 -DE/DX = 0.0 ! ! A25 A(3,13,12) 66.4873 -DE/DX = 0.0 ! ! A26 A(3,13,15) 127.4167 -DE/DX = 0.0 ! ! A27 A(12,13,15) 121.1719 -DE/DX = 0.0 ! ! A28 A(12,13,16) 122.5618 -DE/DX = 0.0 ! ! A29 A(15,13,16) 116.2586 -DE/DX = 0.0 ! ! A30 A(1,16,13) 100.5244 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 178.882 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -2.3373 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0657 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 178.715 -DE/DX = 0.0 ! ! D5 D(16,1,2,5) 120.6807 -DE/DX = 0.0 ! ! D6 D(16,1,2,6) -60.5386 -DE/DX = 0.0 ! ! D7 D(2,1,3,13) -47.8398 -DE/DX = 0.0 ! ! D8 D(4,1,3,13) 131.1563 -DE/DX = 0.0 ! ! D9 D(2,1,16,13) 119.039 -DE/DX = 0.0 ! ! D10 D(4,1,16,13) -128.7592 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -1.578 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) -122.6646 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 122.8397 -DE/DX = 0.0 ! ! D14 D(5,2,6,7) 177.2535 -DE/DX = 0.0 ! ! D15 D(5,2,6,8) 56.1668 -DE/DX = 0.0 ! ! D16 D(5,2,6,9) -58.3289 -DE/DX = 0.0 ! ! D17 D(1,3,13,12) 119.039 -DE/DX = 0.0 ! ! D18 D(1,3,13,15) -128.7592 -DE/DX = 0.0 ! ! D19 D(2,6,7,10) -163.5083 -DE/DX = 0.0 ! ! D20 D(2,6,7,11) -48.5465 -DE/DX = 0.0 ! ! D21 D(2,6,7,12) 75.7522 -DE/DX = 0.0 ! ! D22 D(8,6,7,10) -42.7687 -DE/DX = 0.0 ! ! D23 D(8,6,7,11) 72.193 -DE/DX = 0.0 ! ! D24 D(8,6,7,12) -163.5083 -DE/DX = 0.0 ! ! D25 D(9,6,7,10) 72.193 -DE/DX = 0.0 ! ! D26 D(9,6,7,11) -172.8452 -DE/DX = 0.0 ! ! D27 D(9,6,7,12) -48.5465 -DE/DX = 0.0 ! ! D28 D(6,7,12,13) -1.5779 -DE/DX = 0.0 ! ! D29 D(6,7,12,14) 177.2535 -DE/DX = 0.0 ! ! D30 D(10,7,12,13) -122.6646 -DE/DX = 0.0 ! ! D31 D(10,7,12,14) 56.1669 -DE/DX = 0.0 ! ! D32 D(11,7,12,13) 122.8397 -DE/DX = 0.0 ! ! D33 D(11,7,12,14) -58.3289 -DE/DX = 0.0 ! ! D34 D(7,12,13,3) -60.5386 -DE/DX = 0.0 ! ! D35 D(7,12,13,15) 178.715 -DE/DX = 0.0 ! ! D36 D(7,12,13,16) -2.3373 -DE/DX = 0.0 ! ! D37 D(14,12,13,3) 120.6807 -DE/DX = 0.0 ! ! D38 D(14,12,13,15) -0.0657 -DE/DX = 0.0 ! ! D39 D(14,12,13,16) 178.882 -DE/DX = 0.0 ! ! D40 D(12,13,16,1) -47.8398 -DE/DX = 0.0 ! ! D41 D(15,13,16,1) 131.1563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282844 -0.204804 3.238689 2 6 0 -0.804186 -0.592145 2.094322 3 1 0 0.770698 -0.238570 3.433522 4 1 0 -0.902920 0.150075 4.040005 5 1 0 -1.873152 -0.549888 1.968767 6 6 0 -0.059487 -1.087461 0.871702 7 6 0 1.476688 -1.108035 0.967307 8 1 0 -0.335730 -0.442543 0.040580 9 1 0 -0.418279 -2.079941 0.613299 10 1 0 1.874907 -1.193961 -0.041173 11 1 0 1.827383 -0.152665 1.347833 12 6 0 2.085782 -2.224802 1.789833 13 6 0 1.444480 -3.161897 2.454660 14 1 0 3.162912 -2.229646 1.792264 15 1 0 1.975733 -3.923837 2.992951 16 1 0 0.374587 -3.203070 2.506446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315830 0.000000 3 H 1.071937 2.097315 0.000000 4 H 1.073564 2.084783 1.822049 0.000000 5 H 2.064187 1.077144 3.038481 2.391929 0.000000 6 C 2.536060 1.514832 2.823605 3.504429 2.186760 7 C 3.011803 2.595898 2.708617 4.084953 3.540604 8 H 3.207370 2.111797 3.574610 4.082683 2.468419 9 H 3.229110 2.134453 3.571829 4.117057 2.508986 10 H 4.048681 3.478514 3.769025 5.116519 4.301469 11 H 2.833922 2.770477 2.339671 3.846296 3.773235 12 C 3.433652 3.333197 2.894180 4.431214 4.302385 13 C 3.513225 3.433653 3.155629 4.358069 4.250338 14 H 4.250337 4.302385 3.518636 5.219809 5.311750 15 H 4.358069 4.431214 3.902230 5.097031 5.219809 16 H 3.155629 2.894181 3.131235 3.902231 3.518637 6 7 8 9 10 6 C 0.000000 7 C 1.539284 0.000000 8 H 1.087655 2.141626 0.000000 9 H 1.086517 2.158894 1.736633 0.000000 10 H 2.141626 1.087655 2.336285 2.544012 0.000000 11 H 2.158894 1.086517 2.544012 3.049087 1.736633 12 C 2.595899 1.514832 3.478514 2.770477 2.111797 13 C 3.011803 2.536060 4.048681 2.833921 3.207370 14 H 3.540604 2.186760 4.301469 3.773235 2.468419 15 H 4.084954 3.504429 5.116519 3.846296 4.082683 16 H 2.708617 2.823605 3.769025 2.339671 3.574610 11 12 13 14 15 11 H 0.000000 12 C 2.134453 0.000000 13 C 3.229111 1.315830 0.000000 14 H 2.508985 1.077144 2.064187 0.000000 15 H 4.117057 2.084783 1.073564 2.391929 0.000000 16 H 3.571830 2.097315 1.071937 3.038481 1.822049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660465 -0.996104 -0.573188 2 6 0 1.631638 -0.048765 0.339570 3 1 0 0.879062 -1.125240 -1.295533 4 1 0 2.471795 -1.697555 -0.620612 5 1 0 2.440259 0.015706 1.048240 6 6 0 0.574266 1.022124 0.512414 7 6 0 -0.574265 1.022124 -0.512414 8 1 0 1.076045 1.985385 0.454625 9 1 0 0.162521 0.958177 1.515856 10 1 0 -1.076045 1.985385 -0.454625 11 1 0 -0.162521 0.958177 -1.515856 12 6 0 -1.631638 -0.048765 -0.339570 13 6 0 -1.660465 -0.996104 0.573188 14 1 0 -2.440259 0.015705 -1.048241 15 1 0 -2.471795 -1.697555 0.620612 16 1 0 -0.879062 -1.125239 1.295534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2938319 2.5967568 2.1657192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88532 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53766 -0.49745 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19971 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36163 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39235 0.40768 0.51504 0.52365 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03979 1.05957 1.07817 Alpha virt. eigenvalues -- 1.09174 1.09404 1.11295 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33703 1.33741 1.36435 Alpha virt. eigenvalues -- 1.37468 1.38146 1.40895 1.42917 1.43969 Alpha virt. eigenvalues -- 1.44883 1.48463 1.51473 1.63182 1.65934 Alpha virt. eigenvalues -- 1.70905 1.78136 1.99483 2.04427 2.26751 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202869 0.548272 0.396639 0.397006 -0.044975 -0.069806 2 C 0.548272 5.255864 -0.049629 -0.052361 0.403810 0.268278 3 H 0.396639 -0.049629 0.455047 -0.021464 0.002265 -0.002900 4 H 0.397006 -0.052361 -0.021464 0.468714 -0.002728 0.002537 5 H -0.044975 0.403810 0.002265 -0.002728 0.465896 -0.042425 6 C -0.069806 0.268278 -0.002900 0.002537 -0.042425 5.429615 7 C -0.003158 -0.072123 -0.001317 0.000014 0.002273 0.257366 8 H 0.001055 -0.050645 0.000025 -0.000058 -0.000820 0.390265 9 H 0.000874 -0.048622 0.000042 -0.000053 -0.000361 0.382910 10 H -0.000034 0.003273 0.000093 0.000000 -0.000028 -0.041963 11 H 0.002151 -0.002280 0.000036 -0.000044 0.000023 -0.042183 12 C -0.001534 0.003951 0.001307 0.000007 -0.000068 -0.072123 13 C -0.002603 -0.001534 0.001271 0.000034 0.000024 -0.003158 14 H 0.000024 -0.000068 0.000027 0.000000 0.000000 0.002273 15 H 0.000034 0.000007 0.000010 0.000000 0.000000 0.000014 16 H 0.001271 0.001307 0.000022 0.000010 0.000027 -0.001317 7 8 9 10 11 12 1 C -0.003158 0.001055 0.000874 -0.000034 0.002151 -0.001534 2 C -0.072123 -0.050645 -0.048622 0.003273 -0.002280 0.003951 3 H -0.001317 0.000025 0.000042 0.000093 0.000036 0.001307 4 H 0.000014 -0.000058 -0.000053 0.000000 -0.000044 0.000007 5 H 0.002273 -0.000820 -0.000361 -0.000028 0.000023 -0.000068 6 C 0.257366 0.390265 0.382910 -0.041963 -0.042183 -0.072123 7 C 5.429615 -0.041963 -0.042183 0.390265 0.382910 0.268278 8 H -0.041963 0.506681 -0.028480 -0.003291 -0.001064 0.003273 9 H -0.042183 -0.028480 0.509692 -0.001064 0.003380 -0.002280 10 H 0.390265 -0.003291 -0.001064 0.506681 -0.028480 -0.050645 11 H 0.382910 -0.001064 0.003380 -0.028480 0.509692 -0.048622 12 C 0.268278 0.003273 -0.002280 -0.050645 -0.048622 5.255864 13 C -0.069806 -0.000034 0.002151 0.001055 0.000874 0.548272 14 H -0.042425 -0.000028 0.000023 -0.000820 -0.000361 0.403810 15 H 0.002537 0.000000 -0.000044 -0.000058 -0.000053 -0.052361 16 H -0.002900 0.000093 0.000036 0.000025 0.000042 -0.049629 13 14 15 16 1 C -0.002603 0.000024 0.000034 0.001271 2 C -0.001534 -0.000068 0.000007 0.001307 3 H 0.001271 0.000027 0.000010 0.000022 4 H 0.000034 0.000000 0.000000 0.000010 5 H 0.000024 0.000000 0.000000 0.000027 6 C -0.003158 0.002273 0.000014 -0.001317 7 C -0.069806 -0.042425 0.002537 -0.002900 8 H -0.000034 -0.000028 0.000000 0.000093 9 H 0.002151 0.000023 -0.000044 0.000036 10 H 0.001055 -0.000820 -0.000058 0.000025 11 H 0.000874 -0.000361 -0.000053 0.000042 12 C 0.548272 0.403810 -0.052361 -0.049629 13 C 5.202869 -0.044975 0.397006 0.396639 14 H -0.044975 0.465896 -0.002728 0.002265 15 H 0.397006 -0.002728 0.468714 -0.021464 16 H 0.396639 0.002265 -0.021464 0.455047 Mulliken atomic charges: 1 1 C -0.428086 2 C -0.207499 3 H 0.218526 4 H 0.208384 5 H 0.217088 6 C -0.457384 7 C -0.457384 8 H 0.224990 9 H 0.223980 10 H 0.224990 11 H 0.223980 12 C -0.207499 13 C -0.428086 14 H 0.217088 15 H 0.208384 16 H 0.218526 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001176 2 C 0.009589 6 C -0.008413 7 C -0.008413 12 C 0.009589 13 C -0.001176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4550 Z= 0.0000 Tot= 0.4550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6980 YY= -38.4470 ZZ= -38.4994 XY= 0.0000 XZ= 2.1582 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1499 YY= 0.1012 ZZ= 0.0487 XY= 0.0000 XZ= 2.1582 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3559 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0006 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5487 YYZ= 0.0000 XYZ= 3.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6816 YYYY= -243.2406 ZZZZ= -130.5539 XXXY= 0.0000 XXXZ= 19.6938 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0616 ZZZY= 0.0000 XXYY= -117.4449 XXZZ= -111.0414 YYZZ= -63.4297 XXYZ= 0.0000 YYXZ= -4.3211 ZZXY= 0.0000 N-N= 2.237671400518D+02 E-N=-9.857920108537D+02 KE= 2.312699906774D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|09-Mar-2013|0||# opt h f/3-21g geom=connectivity||15hexadiene optimization gauche||0,1|C,-0.2 828436513,-0.2048039058,3.2386894484|C,-0.8041859778,-0.5921446753,2.0 943215758|H,0.7706975004,-0.2385703737,3.4335217546|H,-0.9029200726,0. 1500747061,4.0400049238|H,-1.8731521794,-0.5498877043,1.9687666802|C,- 0.059486629,-1.0874612636,0.871701823|C,1.4766876205,-1.1080351376,0.9 673070967|H,-0.3357299615,-0.4425425637,0.0405801243|H,-0.4182794807,- 2.079940694,0.6132993231|H,1.874906892,-1.1939609097,-0.0411729295|H,1 .8273829459,-0.1526650143,1.3478334384|C,2.0857823571,-2.2248024974,1. 7898330608|C,1.4444803128,-3.1618968378,2.4546596574|H,3.162912365,-2. 2296459876,1.7922643937|H,1.9757333232,-3.9238367818,2.9929512607|H,0. 3745869654,-3.2030697793,2.5064455087||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.6877161|RMSD=2.353e-009|RMSF=1.461e-005|Dipole=0.011333,0. 0519367,-0.1709196|Quadrupole=1.5395516,-1.4863929,-0.0531587,0.232851 2,0.1678502,-0.4590795|PG=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 22:14:55 2013.