Entering Link 1 = C:\G09W\l1.exe PID= 3816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 23-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Opt reactan ts\Gauche\react gauche 6.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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.63184 -0.04866 -0.33963 C -0.5742 1.02194 -0.51255 C -0.76715 1.9908 -1.69311 C -1.8224 3.06356 -1.51894 C -2.61182 3.23978 -0.4811 C -2.40791 -0.2366 0.7062 H -1.74355 -0.69586 -1.19339 H 0.37964 0.51646 -0.64533 H -0.48703 1.58968 0.40972 H -0.98074 1.4232 -2.59461 H 0.18005 2.49434 -1.87262 H -1.89216 3.74793 -2.34781 H -3.31621 4.04935 -0.44982 H -2.60437 2.58471 0.36736 H -3.14419 -1.0178 0.7186 H -2.3356 0.36094 1.59321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 estimate D2E/DX2 ! ! R2 R(1,6) 1.3158 estimate D2E/DX2 ! ! R3 R(1,7) 1.0772 estimate D2E/DX2 ! ! R4 R(2,3) 1.5394 estimate D2E/DX2 ! ! R5 R(2,8) 1.0876 estimate D2E/DX2 ! ! R6 R(2,9) 1.0865 estimate D2E/DX2 ! ! R7 R(3,4) 1.5148 estimate D2E/DX2 ! ! R8 R(3,10) 1.0865 estimate D2E/DX2 ! ! R9 R(3,11) 1.0876 estimate D2E/DX2 ! ! R10 R(4,5) 1.3158 estimate D2E/DX2 ! ! R11 R(4,12) 1.0772 estimate D2E/DX2 ! ! R12 R(5,13) 1.0736 estimate D2E/DX2 ! ! R13 R(5,14) 1.0719 estimate D2E/DX2 ! ! R14 R(6,15) 1.0736 estimate D2E/DX2 ! ! R15 R(6,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,6) 127.1189 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.9899 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.8812 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.4139 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.3244 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.1729 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.9869 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4004 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.0284 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.4139 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.4004 estimate D2E/DX2 ! ! A12 A(2,3,11) 107.9869 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.1729 estimate D2E/DX2 ! ! A14 A(4,3,11) 107.3244 estimate D2E/DX2 ! ! A15 A(10,3,11) 106.0284 estimate D2E/DX2 ! ! A16 A(3,4,5) 127.1189 estimate D2E/DX2 ! ! A17 A(3,4,12) 113.9899 estimate D2E/DX2 ! ! A18 A(5,4,12) 118.8812 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.1726 estimate D2E/DX2 ! ! A20 A(4,5,14) 122.5671 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.2529 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.1726 estimate D2E/DX2 ! ! A23 A(1,6,16) 122.5671 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2529 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 118.9277 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 4.4284 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 58.8251 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -62.2472 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -176.7465 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 178.6904 estimate D2E/DX2 ! ! D8 D(2,1,6,16) -2.3361 estimate D2E/DX2 ! ! D9 D(7,1,6,15) -0.0837 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 178.8898 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 75.7908 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -48.5212 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -163.4893 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -163.4892 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 72.1987 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -42.7694 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -48.5211 estimate D2E/DX2 ! ! D18 D(9,2,3,10) -172.8332 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 72.1987 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -1.6027 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 177.2225 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 122.8257 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -58.3492 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -122.675 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 56.1502 estimate D2E/DX2 ! ! D26 D(3,4,5,13) 178.6905 estimate D2E/DX2 ! ! D27 D(3,4,5,14) -2.3361 estimate D2E/DX2 ! ! D28 D(12,4,5,13) -0.0837 estimate D2E/DX2 ! ! D29 D(12,4,5,14) 178.8897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631841 -0.048660 -0.339626 2 6 0 -0.574204 1.021941 -0.512547 3 6 0 -0.767152 1.990803 -1.693112 4 6 0 -1.822397 3.063560 -1.518939 5 6 0 -2.611825 3.239785 -0.481102 6 6 0 -2.407907 -0.236598 0.706203 7 1 0 -1.743547 -0.695863 -1.193387 8 1 0 0.379641 0.516464 -0.645334 9 1 0 -0.487030 1.589676 0.409723 10 1 0 -0.980738 1.423197 -2.594615 11 1 0 0.180047 2.494340 -1.872618 12 1 0 -1.892156 3.747928 -2.347812 13 1 0 -3.316213 4.049351 -0.449824 14 1 0 -2.604372 2.584709 0.367362 15 1 0 -3.144189 -1.017799 0.718605 16 1 0 -2.335597 0.360942 1.593213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514822 0.000000 3 C 2.595962 1.539368 0.000000 4 C 3.333617 2.595962 1.514822 0.000000 5 C 3.434276 3.011929 2.536088 1.315811 0.000000 6 C 1.315811 2.536087 3.661980 4.023073 3.679200 7 H 1.077152 2.186723 2.901937 3.774316 4.092747 8 H 2.111606 1.087639 2.141646 3.478484 4.048742 9 H 2.134540 1.086509 2.159000 2.770428 2.833933 10 H 2.770428 2.159000 1.086509 2.134540 3.229144 11 H 3.478484 2.141646 1.087639 2.111606 3.207265 12 H 4.302866 3.540650 2.186723 1.077152 2.064156 13 H 4.432037 4.085066 3.504440 2.084773 1.073564 14 H 2.894871 2.708886 2.823765 2.097358 1.071946 15 H 2.084773 3.504440 4.529720 4.838515 4.455303 16 H 2.097358 2.823765 3.989535 4.153674 3.559047 6 7 8 9 10 6 C 0.000000 7 H 2.064156 0.000000 8 H 3.188131 2.505598 0.000000 9 H 2.667011 3.061451 1.736677 0.000000 10 H 3.960698 2.652495 2.544108 3.049181 0.000000 11 H 4.561343 3.786682 2.336249 2.544108 1.736677 12 H 5.046727 4.593698 4.301378 3.773119 2.509178 13 H 4.531090 5.054030 5.116527 3.846180 4.117191 14 H 2.848366 3.733512 3.769286 2.339876 3.571919 15 H 1.073564 2.391893 4.078194 3.735616 4.649345 16 H 1.071946 3.038502 3.522470 2.515480 4.527905 11 12 13 14 15 11 H 0.000000 12 H 2.468060 0.000000 13 H 4.082430 2.391893 0.000000 14 H 3.574725 3.038502 1.822001 0.000000 15 H 5.486356 5.803676 5.202963 3.659623 0.000000 16 H 4.784541 5.215361 4.328969 2.553447 1.822001 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 -1.521107 -0.288782 -0.320081 2 6 0 -0.447094 -0.935158 0.530435 3 6 0 0.937136 -1.099397 -0.122702 4 6 0 1.782033 0.152871 -0.235202 5 6 0 1.450695 1.370459 0.137695 6 6 0 -2.181611 0.818778 -0.058544 7 1 0 -1.726058 -0.812099 -1.238990 8 1 0 -0.806048 -1.923143 0.809714 9 1 0 -0.344590 -0.379763 1.458623 10 1 0 0.820924 -1.541198 -1.108506 11 1 0 1.502236 -1.819698 0.464485 12 1 0 2.759997 -0.014848 -0.654385 13 1 0 2.136089 2.189942 0.031757 14 1 0 0.488000 1.607171 0.545440 15 1 0 -2.913542 1.204073 -0.742917 16 1 0 -2.037320 1.376934 0.845176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5266228 2.4448857 1.8640646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6317482233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687483414 A.U. after 12 cycles Convg = 0.3844D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17310 -11.17129 -11.17011 -11.16843 -11.15698 Alpha occ. eigenvalues -- -11.15161 -1.09800 -1.04651 -0.97806 -0.87749 Alpha occ. eigenvalues -- -0.76544 -0.73388 -0.65843 -0.63155 -0.61768 Alpha occ. eigenvalues -- -0.57482 -0.55480 -0.54086 -0.48667 -0.47591 Alpha occ. eigenvalues -- -0.46841 -0.36530 -0.35303 Alpha virt. eigenvalues -- 0.18641 0.20063 0.27300 0.28524 0.30571 Alpha virt. eigenvalues -- 0.33098 0.34331 0.35572 0.36246 0.37804 Alpha virt. eigenvalues -- 0.38772 0.40672 0.42469 0.51127 0.52954 Alpha virt. eigenvalues -- 0.60492 0.61997 0.87018 0.89337 0.92627 Alpha virt. eigenvalues -- 0.96442 0.96756 1.03362 1.03549 1.05848 Alpha virt. eigenvalues -- 1.07776 1.08768 1.11787 1.12371 1.14304 Alpha virt. eigenvalues -- 1.20795 1.23705 1.29519 1.34026 1.35160 Alpha virt. eigenvalues -- 1.36704 1.37327 1.39826 1.40577 1.42875 Alpha virt. eigenvalues -- 1.46516 1.48114 1.59771 1.62878 1.66456 Alpha virt. eigenvalues -- 1.75221 1.76163 2.00868 2.05175 2.28247 Alpha virt. eigenvalues -- 2.56693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253905 0.268675 -0.075114 0.003415 -0.001774 0.548400 2 C 0.268675 5.442042 0.250032 -0.070253 -0.002267 -0.072376 3 C -0.075114 0.250032 5.433866 0.267933 -0.069355 0.000965 4 C 0.003415 -0.070253 0.267933 5.247064 0.549218 0.000317 5 C -0.001774 -0.002267 -0.069355 0.549218 5.205369 -0.001881 6 C 0.548400 -0.072376 0.000965 0.000317 -0.001881 5.192264 7 H 0.398553 -0.043312 0.000216 0.000056 -0.000019 -0.043255 8 H -0.050845 0.389310 -0.046707 0.003361 -0.000048 0.000825 9 H -0.050989 0.389570 -0.041601 -0.001781 0.001392 0.001730 10 H -0.002038 -0.042438 0.382148 -0.047058 0.000882 0.000148 11 H 0.003380 -0.041722 0.387342 -0.051947 0.001006 -0.000039 12 H -0.000049 0.002192 -0.042389 0.403971 -0.045036 -0.000003 13 H 0.000021 0.000006 0.002538 -0.052358 0.396924 0.000025 14 H 0.000261 -0.001322 -0.003558 -0.049165 0.395415 0.002237 15 H -0.051830 0.002501 -0.000058 -0.000001 0.000025 0.397210 16 H -0.053842 -0.001515 0.000026 -0.000018 -0.000072 0.398625 7 8 9 10 11 12 1 C 0.398553 -0.050845 -0.050989 -0.002038 0.003380 -0.000049 2 C -0.043312 0.389310 0.389570 -0.042438 -0.041722 0.002192 3 C 0.000216 -0.046707 -0.041601 0.382148 0.387342 -0.042389 4 C 0.000056 0.003361 -0.001781 -0.047058 -0.051947 0.403971 5 C -0.000019 -0.000048 0.001392 0.000882 0.001006 -0.045036 6 C -0.043255 0.000825 0.001730 0.000148 -0.000039 -0.000003 7 H 0.467469 -0.000594 0.002409 0.001944 -0.000041 -0.000001 8 H -0.000594 0.506297 -0.024709 -0.000383 -0.002904 -0.000031 9 H 0.002409 -0.024709 0.500046 0.003217 -0.001317 0.000024 10 H 0.001944 -0.000383 0.003217 0.513484 -0.029183 -0.000404 11 H -0.000041 -0.002904 -0.001317 -0.029183 0.511902 -0.000685 12 H -0.000001 -0.000031 0.000024 -0.000404 -0.000685 0.466071 13 H 0.000000 0.000000 -0.000026 -0.000049 -0.000056 -0.002765 14 H 0.000054 0.000105 0.000659 0.000063 0.000063 0.002202 15 H -0.002492 -0.000071 0.000038 -0.000001 0.000000 0.000000 16 H 0.002390 0.000038 0.002111 0.000006 0.000000 0.000000 13 14 15 16 1 C 0.000021 0.000261 -0.051830 -0.053842 2 C 0.000006 -0.001322 0.002501 -0.001515 3 C 0.002538 -0.003558 -0.000058 0.000026 4 C -0.052358 -0.049165 -0.000001 -0.000018 5 C 0.396924 0.395415 0.000025 -0.000072 6 C 0.000025 0.002237 0.397210 0.398625 7 H 0.000000 0.000054 -0.002492 0.002390 8 H 0.000000 0.000105 -0.000071 0.000038 9 H -0.000026 0.000659 0.000038 0.002111 10 H -0.000049 0.000063 -0.000001 0.000006 11 H -0.000056 0.000063 0.000000 0.000000 12 H -0.002765 0.002202 0.000000 0.000000 13 H 0.469282 -0.021292 0.000000 -0.000001 14 H -0.021292 0.454392 0.000013 0.000803 15 H 0.000000 0.000013 0.465025 -0.021824 16 H -0.000001 0.000803 -0.021824 0.471279 Mulliken atomic charges: 1 1 C -0.190128 2 C -0.469122 3 C -0.446283 4 C -0.202754 5 C -0.429779 6 C -0.425192 7 H 0.216623 8 H 0.226357 9 H 0.219229 10 H 0.219663 11 H 0.224201 12 H 0.216903 13 H 0.207751 14 H 0.219071 15 H 0.211464 16 H 0.201996 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026495 2 C -0.023536 3 C -0.002419 4 C 0.014149 5 C -0.002957 6 C -0.011732 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 701.3686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1247 Y= -0.5163 Z= -0.0290 Tot= 0.5320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0046 YY= -37.1681 ZZ= -39.6713 XY= -1.2756 XZ= -0.0736 YZ= 1.3437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3899 YY= 1.4466 ZZ= -1.0566 XY= -1.2756 XZ= -0.0736 YZ= 1.3437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9573 YYY= 0.8785 ZZZ= -0.2554 XYY= 0.5084 XXY= 3.9916 XXZ= -6.9917 XZZ= -3.4139 YZZ= -1.9667 YYZ= 1.7396 XYZ= -1.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.0649 YYYY= -271.4829 ZZZZ= -88.1324 XXXY= -12.0919 XXXZ= 2.4171 YYYX= 4.2674 YYYZ= 1.6958 ZZZX= 0.8472 ZZZY= 3.8634 XXYY= -136.2327 XXZZ= -115.6225 YYZZ= -60.9922 XXYZ= -1.6915 YYXZ= 0.2366 ZZXY= -3.9049 N-N= 2.206317482233D+02 E-N=-9.794655042601D+02 KE= 2.312637575036D+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 -0.004044479 0.004726786 -0.011855543 2 6 0.004681775 -0.002685376 0.016546740 3 6 -0.002440264 -0.000930247 -0.001737167 4 6 -0.000363748 -0.001106120 0.000022218 5 6 0.000132811 -0.000733668 0.000518447 6 6 0.003043118 -0.001965235 -0.000043747 7 1 -0.000997392 -0.000520904 -0.000327208 8 1 0.000171265 0.000455070 -0.001734981 9 1 0.000358478 0.000571903 -0.001224487 10 1 -0.000975589 -0.000094926 -0.000864655 11 1 0.000111318 -0.000477902 0.000089772 12 1 -0.000054857 -0.000237487 -0.000109315 13 1 -0.000017677 -0.000015032 -0.000175813 14 1 -0.000113760 0.001127601 -0.000963905 15 1 0.000766190 -0.000423372 0.000852444 16 1 -0.000257190 0.002308906 0.001007200 ------------------------------------------------------------------- Cartesian Forces: Max 0.016546740 RMS 0.003310575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011811508 RMS 0.002155485 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00245 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03621 Eigenvalues --- 0.03621 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28575 0.30871 0.30871 Eigenvalues --- 0.35087 0.35087 0.35219 0.35219 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36985 0.36985 Eigenvalues --- 0.62987 0.629871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.48107885D-03 EMin= 2.45177674D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06124174 RMS(Int)= 0.00264245 Iteration 2 RMS(Cart)= 0.00453770 RMS(Int)= 0.00029693 Iteration 3 RMS(Cart)= 0.00002353 RMS(Int)= 0.00029665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86260 -0.00306 0.00000 -0.00983 -0.00983 2.85277 R2 2.48652 -0.00064 0.00000 -0.00101 -0.00101 2.48551 R3 2.03552 0.00068 0.00000 0.00185 0.00185 2.03737 R4 2.90898 0.00138 0.00000 0.00480 0.00480 2.91378 R5 2.05534 0.00015 0.00000 0.00043 0.00043 2.05577 R6 2.05321 -0.00071 0.00000 -0.00201 -0.00201 2.05120 R7 2.86260 -0.00047 0.00000 -0.00152 -0.00152 2.86107 R8 2.05321 0.00096 0.00000 0.00270 0.00270 2.05591 R9 2.05534 -0.00014 0.00000 -0.00039 -0.00039 2.05495 R10 2.48652 -0.00044 0.00000 -0.00070 -0.00070 2.48583 R11 2.03552 -0.00006 0.00000 -0.00017 -0.00017 2.03535 R12 2.02874 0.00000 0.00000 -0.00001 -0.00001 2.02873 R13 2.02569 -0.00145 0.00000 -0.00390 -0.00390 2.02178 R14 2.02874 -0.00021 0.00000 -0.00056 -0.00056 2.02818 R15 2.02569 0.00210 0.00000 0.00565 0.00565 2.03133 A1 2.21864 -0.00581 0.00000 -0.02587 -0.02658 2.19207 A2 1.98950 0.00376 0.00000 0.01867 0.01796 2.00746 A3 2.07487 0.00207 0.00000 0.00842 0.00772 2.08258 A4 2.03181 -0.01181 0.00000 -0.05802 -0.05832 1.97349 A5 1.87316 0.00424 0.00000 0.00888 0.00739 1.88055 A6 1.90543 0.00467 0.00000 0.03241 0.03266 1.93809 A7 1.88473 0.00102 0.00000 -0.01515 -0.01583 1.86890 A8 1.90940 0.00360 0.00000 0.02189 0.02248 1.93188 A9 1.85055 -0.00093 0.00000 0.01523 0.01503 1.86558 A10 2.03181 0.00216 0.00000 0.00992 0.00987 2.04168 A11 1.90940 -0.00028 0.00000 -0.00453 -0.00451 1.90489 A12 1.88473 -0.00080 0.00000 0.00101 0.00092 1.88564 A13 1.90543 -0.00159 0.00000 -0.01488 -0.01485 1.89058 A14 1.87316 0.00004 0.00000 0.00783 0.00776 1.88093 A15 1.85055 0.00036 0.00000 0.00045 0.00048 1.85102 A16 2.21864 0.00163 0.00000 0.00736 0.00735 2.22599 A17 1.98950 -0.00094 0.00000 -0.00443 -0.00443 1.98507 A18 2.07487 -0.00069 0.00000 -0.00282 -0.00283 2.07204 A19 2.11486 -0.00039 0.00000 -0.00242 -0.00242 2.11244 A20 2.13920 0.00049 0.00000 0.00300 0.00300 2.14220 A21 2.02900 -0.00009 0.00000 -0.00056 -0.00056 2.02843 A22 2.11486 0.00103 0.00000 0.00636 0.00636 2.12122 A23 2.13920 -0.00113 0.00000 -0.00692 -0.00693 2.13227 A24 2.02900 0.00010 0.00000 0.00062 0.00061 2.02961 D1 -2.09440 -0.00247 0.00000 -0.15171 -0.15157 -2.24597 D2 2.07568 0.00079 0.00000 -0.10035 -0.10029 1.97539 D3 0.07729 -0.00268 0.00000 -0.13909 -0.13945 -0.06216 D4 1.02669 -0.00111 0.00000 -0.08074 -0.08050 0.94620 D5 -1.08642 0.00215 0.00000 -0.02938 -0.02921 -1.11563 D6 -3.08481 -0.00132 0.00000 -0.06811 -0.06837 3.13001 D7 3.11874 0.00168 0.00000 0.06508 0.06499 -3.09946 D8 -0.04077 0.00180 0.00000 0.06856 0.06847 0.02770 D9 -0.00146 0.00025 0.00000 -0.00906 -0.00897 -0.01043 D10 3.12222 0.00037 0.00000 -0.00558 -0.00549 3.11673 D11 1.32280 0.00001 0.00000 -0.01295 -0.01334 1.30946 D12 -0.84685 0.00074 0.00000 0.00342 0.00303 -0.84382 D13 -2.85343 0.00089 0.00000 0.00471 0.00433 -2.84910 D14 -2.85343 -0.00163 0.00000 -0.05209 -0.05170 -2.90513 D15 1.26011 -0.00090 0.00000 -0.03572 -0.03533 1.22478 D16 -0.74647 -0.00075 0.00000 -0.03443 -0.03403 -0.78050 D17 -0.84685 -0.00030 0.00000 -0.03084 -0.03085 -0.87771 D18 -3.01651 0.00043 0.00000 -0.01447 -0.01448 -3.03098 D19 1.26011 0.00058 0.00000 -0.01318 -0.01318 1.24692 D20 -0.02797 0.00022 0.00000 0.01919 0.01922 -0.00875 D21 3.09312 0.00034 0.00000 0.02527 0.02530 3.11842 D22 2.14371 0.00015 0.00000 0.00811 0.00812 2.15183 D23 -1.01838 0.00027 0.00000 0.01419 0.01420 -1.00418 D24 -2.14108 -0.00020 0.00000 0.00528 0.00524 -2.13584 D25 0.98001 -0.00009 0.00000 0.01137 0.01132 0.99133 D26 3.11874 0.00014 0.00000 0.00556 0.00556 3.12430 D27 -0.04077 0.00019 0.00000 0.00678 0.00678 -0.03400 D28 -0.00146 0.00002 0.00000 -0.00077 -0.00078 -0.00224 D29 3.12222 0.00006 0.00000 0.00044 0.00044 3.12265 Item Value Threshold Converged? Maximum Force 0.011812 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.204440 0.001800 NO RMS Displacement 0.062175 0.001200 NO Predicted change in Energy=-1.341941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671950 -0.005089 -0.368939 2 6 0 -0.575048 1.026777 -0.473845 3 6 0 -0.760496 1.986735 -1.666141 4 6 0 -1.823819 3.055667 -1.528397 5 6 0 -2.625061 3.262110 -0.505763 6 6 0 -2.374300 -0.268677 0.711420 7 1 0 -1.836734 -0.587678 -1.261015 8 1 0 0.362920 0.498790 -0.631630 9 1 0 -0.472305 1.582036 0.453154 10 1 0 -0.972810 1.406519 -2.561622 11 1 0 0.188920 2.484611 -1.848442 12 1 0 -1.893464 3.710294 -2.380848 13 1 0 -3.335608 4.066843 -0.513000 14 1 0 -2.622464 2.641627 0.365811 15 1 0 -3.115453 -1.044850 0.723653 16 1 0 -2.231807 0.268062 1.631797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509619 0.000000 3 C 2.545751 1.541908 0.000000 4 C 3.276528 2.605360 1.514016 0.000000 5 C 3.406131 3.033197 2.539618 1.315442 0.000000 6 C 1.315275 2.514033 3.652950 4.046118 3.743109 7 H 1.078130 2.194984 2.819577 3.653165 4.001590 8 H 2.112723 1.087864 2.132195 3.481901 4.071831 9 H 2.152662 1.085447 2.176752 2.815088 2.894223 10 H 2.699870 2.158989 1.087940 2.124019 3.224857 11 H 3.442438 2.144398 1.087431 2.116518 3.213375 12 H 4.230948 3.546286 2.182906 1.077061 2.062049 13 H 4.401039 4.106607 3.505394 2.083030 1.073557 14 H 2.906620 2.739466 2.832779 2.096971 1.069882 15 H 2.087717 3.489886 4.521885 4.853276 4.505758 16 H 2.095470 2.784641 3.999373 4.233677 3.699748 6 7 8 9 10 6 C 0.000000 7 H 2.069115 0.000000 8 H 3.144067 2.532788 0.000000 9 H 2.666350 3.083456 1.745789 0.000000 10 H 3.934877 2.532739 2.516549 3.061076 0.000000 11 H 4.550119 3.726567 2.335465 2.559142 1.737966 12 H 5.062167 4.441824 4.297068 3.818474 2.487501 13 H 4.606522 4.946788 5.140445 3.912316 4.105726 14 H 2.941241 3.700317 3.807775 2.398655 3.580044 15 H 1.073267 2.404795 4.039641 3.736300 4.625275 16 H 1.074936 3.042488 3.450933 2.492303 4.523928 11 12 13 14 15 11 H 0.000000 12 H 2.474283 0.000000 13 H 4.087684 2.386580 0.000000 14 H 3.582101 3.036055 1.819924 0.000000 15 H 5.476464 5.808837 5.263761 3.736470 0.000000 16 H 4.783835 5.297618 4.499919 2.718298 1.824635 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 -1.472241 -0.246295 -0.363194 2 6 0 -0.472089 -0.919836 0.545095 3 6 0 0.912562 -1.100057 -0.108924 4 6 0 1.779435 0.134974 -0.233309 5 6 0 1.487713 1.360461 0.145466 6 6 0 -2.207747 0.798458 -0.050993 7 1 0 -1.601505 -0.714366 -1.325776 8 1 0 -0.849171 -1.914237 0.774063 9 1 0 -0.384506 -0.390753 1.488810 10 1 0 0.785649 -1.530070 -1.100184 11 1 0 1.465089 -1.836418 0.469860 12 1 0 2.742732 -0.054314 -0.676355 13 1 0 2.192106 2.160900 0.020355 14 1 0 0.544663 1.623762 0.576714 15 1 0 -2.928134 1.202782 -0.736170 16 1 0 -2.132721 1.286482 0.903832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5836447 2.4253630 1.8715758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7980540912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688747704 A.U. after 11 cycles Convg = 0.7117D-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 0.000952259 -0.001232002 0.000259919 2 6 0.000147556 -0.001161598 0.000675743 3 6 0.000788625 0.002069390 -0.000978324 4 6 0.000319539 -0.000438540 0.000109867 5 6 0.000195960 0.000032297 -0.000146646 6 6 -0.000068643 -0.001217253 0.001020735 7 1 -0.000643775 0.001613958 0.000001107 8 1 0.000056862 -0.000018578 0.000380647 9 1 -0.001351172 -0.000116204 -0.001219483 10 1 0.000416462 -0.000491879 0.000255979 11 1 -0.000299393 0.000785152 -0.000634509 12 1 -0.000019106 0.000005351 -0.000176116 13 1 -0.000089698 -0.000011706 -0.000048295 14 1 0.000151801 -0.000505009 0.000549513 15 1 -0.000510820 0.000391039 0.000237902 16 1 -0.000046456 0.000295582 -0.000288040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069390 RMS 0.000683522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002307287 RMS 0.000655488 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-1.34D-03 R= 9.42D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9500D-01 Trust test= 9.42D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00508 0.00570 0.01677 0.01845 Eigenvalues --- 0.03149 0.03202 0.03203 0.03267 0.03528 Eigenvalues --- 0.04138 0.05258 0.05383 0.09381 0.10028 Eigenvalues --- 0.12858 0.13409 0.15849 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16042 0.20622 0.21995 Eigenvalues --- 0.22003 0.24865 0.28696 0.30792 0.31177 Eigenvalues --- 0.35086 0.35090 0.35186 0.35299 0.36341 Eigenvalues --- 0.36420 0.36783 0.36785 0.36965 0.37229 Eigenvalues --- 0.62984 0.631451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.28923556D-04 EMin= 2.39544853D-03 Quartic linear search produced a step of 0.00180. Iteration 1 RMS(Cart)= 0.06442383 RMS(Int)= 0.00221210 Iteration 2 RMS(Cart)= 0.00279989 RMS(Int)= 0.00003346 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00003333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85277 0.00042 -0.00002 -0.00028 -0.00030 2.85247 R2 2.48551 0.00124 0.00000 0.00178 0.00178 2.48729 R3 2.03737 -0.00077 0.00000 -0.00181 -0.00180 2.03557 R4 2.91378 0.00155 0.00001 0.00616 0.00616 2.91995 R5 2.05577 0.00000 0.00000 0.00008 0.00008 2.05584 R6 2.05120 -0.00123 0.00000 -0.00378 -0.00379 2.04741 R7 2.86107 -0.00101 0.00000 -0.00350 -0.00350 2.85757 R8 2.05591 -0.00003 0.00000 0.00036 0.00037 2.05628 R9 2.05495 0.00020 0.00000 0.00051 0.00051 2.05546 R10 2.48583 0.00004 0.00000 -0.00005 -0.00005 2.48578 R11 2.03535 0.00014 0.00000 0.00036 0.00036 2.03571 R12 2.02873 0.00005 0.00000 0.00013 0.00013 2.02886 R13 2.02178 0.00074 -0.00001 0.00134 0.00133 2.02312 R14 2.02818 0.00007 0.00000 0.00010 0.00010 2.02828 R15 2.03133 -0.00011 0.00001 0.00065 0.00066 2.03199 A1 2.19207 -0.00031 -0.00005 -0.00549 -0.00563 2.18644 A2 2.00746 -0.00019 0.00003 0.00181 0.00176 2.00921 A3 2.08258 0.00052 0.00001 0.00476 0.00468 2.08726 A4 1.97349 0.00089 -0.00010 -0.00672 -0.00687 1.96661 A5 1.88055 0.00017 0.00001 0.00925 0.00928 1.88982 A6 1.93809 -0.00086 0.00006 -0.00679 -0.00680 1.93128 A7 1.86890 -0.00009 -0.00003 0.00298 0.00297 1.87187 A8 1.93188 -0.00047 0.00004 -0.00428 -0.00432 1.92756 A9 1.86558 0.00039 0.00003 0.00727 0.00731 1.87289 A10 2.04168 -0.00231 0.00002 -0.00937 -0.00939 2.03229 A11 1.90489 -0.00012 -0.00001 -0.00636 -0.00642 1.89847 A12 1.88564 0.00170 0.00000 0.01386 0.01389 1.89954 A13 1.89058 0.00119 -0.00003 0.00018 0.00007 1.89065 A14 1.88093 0.00008 0.00001 0.00219 0.00223 1.88316 A15 1.85102 -0.00040 0.00000 0.00050 0.00052 1.85154 A16 2.22599 -0.00125 0.00001 -0.00442 -0.00441 2.22159 A17 1.98507 0.00056 -0.00001 0.00171 0.00170 1.98677 A18 2.07204 0.00069 -0.00001 0.00275 0.00274 2.07478 A19 2.11244 0.00010 0.00000 0.00021 0.00020 2.11264 A20 2.14220 -0.00022 0.00001 -0.00090 -0.00089 2.14131 A21 2.02843 0.00012 0.00000 0.00067 0.00067 2.02910 A22 2.12122 0.00073 0.00001 0.00564 0.00558 2.12680 A23 2.13227 -0.00062 -0.00001 -0.00490 -0.00498 2.12729 A24 2.02961 -0.00010 0.00000 -0.00047 -0.00054 2.02907 D1 -2.24597 0.00026 -0.00027 -0.06538 -0.06569 -2.31166 D2 1.97539 -0.00026 -0.00018 -0.07114 -0.07133 1.90406 D3 -0.06216 -0.00036 -0.00025 -0.08163 -0.08186 -0.14402 D4 0.94620 -0.00039 -0.00014 -0.09084 -0.09101 0.85519 D5 -1.11563 -0.00091 -0.00005 -0.09661 -0.09665 -1.21228 D6 3.13001 -0.00101 -0.00012 -0.10709 -0.10718 3.02283 D7 -3.09946 -0.00080 0.00012 -0.02293 -0.02283 -3.12229 D8 0.02770 -0.00006 0.00012 0.00010 0.00021 0.02791 D9 -0.01043 -0.00014 -0.00002 0.00344 0.00344 -0.00699 D10 3.11673 0.00060 -0.00001 0.02648 0.02648 -3.13998 D11 1.30946 -0.00070 -0.00002 -0.07596 -0.07595 1.23351 D12 -0.84382 -0.00047 0.00001 -0.06384 -0.06385 -0.90767 D13 -2.84910 -0.00085 0.00001 -0.06852 -0.06850 -2.91760 D14 -2.90513 -0.00004 -0.00009 -0.06653 -0.06660 -2.97173 D15 1.22478 0.00020 -0.00006 -0.05441 -0.05450 1.17028 D16 -0.78050 -0.00018 -0.00006 -0.05909 -0.05915 -0.83965 D17 -0.87771 0.00013 -0.00006 -0.05843 -0.05847 -0.93618 D18 -3.03098 0.00036 -0.00003 -0.04630 -0.04637 -3.07735 D19 1.24692 -0.00002 -0.00002 -0.05098 -0.05102 1.19591 D20 -0.00875 0.00055 0.00003 0.01698 0.01702 0.00827 D21 3.11842 0.00060 0.00005 0.02076 0.02080 3.13921 D22 2.15183 -0.00033 0.00001 0.00166 0.00168 2.15351 D23 -1.00418 -0.00028 0.00003 0.00543 0.00546 -0.99872 D24 -2.13584 -0.00016 0.00001 0.00345 0.00346 -2.13238 D25 0.99133 -0.00011 0.00002 0.00722 0.00724 0.99857 D26 3.12430 0.00010 0.00001 0.00471 0.00472 3.12902 D27 -0.03400 0.00005 0.00001 0.00345 0.00347 -0.03053 D28 -0.00224 0.00005 0.00000 0.00078 0.00078 -0.00146 D29 3.12265 0.00001 0.00000 -0.00047 -0.00047 3.12218 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.229332 0.001800 NO RMS Displacement 0.064238 0.001200 NO Predicted change in Energy=-2.857347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703532 0.037343 -0.370847 2 6 0 -0.565269 1.023354 -0.473889 3 6 0 -0.727543 1.998619 -1.661355 4 6 0 -1.819597 3.036988 -1.535489 5 6 0 -2.642607 3.209327 -0.523919 6 6 0 -2.359993 -0.253147 0.732375 7 1 0 -1.956718 -0.466320 -1.288740 8 1 0 0.354877 0.466412 -0.637252 9 1 0 -0.449747 1.571928 0.453241 10 1 0 -0.906654 1.421697 -2.566405 11 1 0 0.213688 2.520735 -1.818113 12 1 0 -1.894114 3.695479 -2.384790 13 1 0 -3.378205 3.991271 -0.535618 14 1 0 -2.633806 2.580218 0.342280 15 1 0 -3.151398 -0.978061 0.746443 16 1 0 -2.138862 0.227935 1.668268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509462 0.000000 3 C 2.542551 1.545170 0.000000 4 C 3.219896 2.599049 1.512162 0.000000 5 C 3.311612 3.016010 2.535161 1.315416 0.000000 6 C 1.316216 2.511088 3.669507 4.032397 3.694167 7 H 1.077176 2.195276 2.779503 3.514663 3.816514 8 H 2.119462 1.087906 2.137306 3.484684 4.064644 9 H 2.146171 1.083443 2.175029 2.824524 2.905951 10 H 2.715129 2.157277 1.088134 2.122597 3.221941 11 H 3.455075 2.157745 1.087701 2.116752 3.210532 12 H 4.180220 3.543673 2.182562 1.077253 2.063838 13 H 4.297118 4.089615 3.501992 2.083184 1.073628 14 H 2.800030 2.714554 2.826065 2.097044 1.070587 15 H 2.091817 3.490406 4.531356 4.806405 4.405327 16 H 2.093759 2.774477 4.026603 4.272794 3.734721 6 7 8 9 10 6 C 0.000000 7 H 2.071950 0.000000 8 H 3.124766 2.576411 0.000000 9 H 2.656663 3.075697 1.748931 0.000000 10 H 3.974827 2.509915 2.495127 3.057710 0.000000 11 H 4.563249 3.730066 2.373733 2.549397 1.738675 12 H 5.052267 4.304162 4.305661 3.827542 2.485587 13 H 4.545289 4.738981 5.135257 3.925166 4.103093 14 H 2.873170 3.521373 3.789443 2.408127 3.575706 15 H 1.073322 2.414769 4.036716 3.726571 4.666120 16 H 1.075284 3.042871 3.404560 2.477039 4.569011 11 12 13 14 15 11 H 0.000000 12 H 2.478704 0.000000 13 H 4.087660 2.389447 0.000000 14 H 3.574781 3.037740 1.820964 0.000000 15 H 5.490202 5.764317 5.137060 3.618369 0.000000 16 H 4.790227 5.339573 4.533848 2.745259 1.824669 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 -1.423256 -0.234566 -0.392666 2 6 0 -0.457724 -0.953299 0.518184 3 6 0 0.951572 -1.094129 -0.099557 4 6 0 1.765610 0.174893 -0.216001 5 6 0 1.412076 1.385549 0.157691 6 6 0 -2.221654 0.747402 -0.031112 7 1 0 -1.450002 -0.595776 -1.407122 8 1 0 -0.835968 -1.958519 0.691399 9 1 0 -0.401225 -0.459779 1.481042 10 1 0 0.857132 -1.532229 -1.091114 11 1 0 1.524346 -1.805662 0.490989 12 1 0 2.740773 0.028261 -0.649626 13 1 0 2.078334 2.218812 0.037481 14 1 0 0.452302 1.603448 0.579011 15 1 0 -2.900862 1.208956 -0.722245 16 1 0 -2.224566 1.137393 0.970953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5628300 2.4728232 1.8971375 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3900839257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689005544 A.U. after 11 cycles Convg = 0.5170D-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 -0.000449755 -0.001159203 0.000694364 2 6 0.000118718 0.000483095 -0.001772635 3 6 0.000271284 -0.000071842 -0.000136319 4 6 -0.000096017 0.000342203 -0.000278454 5 6 -0.000071334 0.000418335 0.000514800 6 6 -0.000144560 0.000030800 0.000104854 7 1 -0.000101785 0.000191439 0.000135600 8 1 -0.000117772 0.000048814 0.000516542 9 1 -0.000177222 0.000343612 0.000102821 10 1 0.000453798 -0.000188605 0.000024681 11 1 -0.000003959 -0.000273869 0.000389241 12 1 -0.000143660 0.000066353 0.000072143 13 1 0.000029451 0.000092995 -0.000038110 14 1 -0.000031636 0.000207094 -0.000243878 15 1 0.000230537 -0.000138550 -0.000018044 16 1 0.000233912 -0.000392671 -0.000067607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772635 RMS 0.000398040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002572843 RMS 0.000552906 Search for a local minimum. Step number 3 out of a maximum of 78 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 1 2 3 DE= -2.58D-04 DEPred=-2.86D-04 R= 9.02D-01 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 8.4853D-01 8.5762D-01 Trust test= 9.02D-01 RLast= 2.86D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00224 0.00338 0.00584 0.01691 0.01898 Eigenvalues --- 0.03202 0.03203 0.03246 0.03289 0.03774 Eigenvalues --- 0.04563 0.05341 0.05557 0.09345 0.10048 Eigenvalues --- 0.12842 0.13254 0.15887 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16081 0.21599 0.22000 Eigenvalues --- 0.24843 0.26532 0.28551 0.31128 0.32559 Eigenvalues --- 0.35089 0.35092 0.35217 0.35469 0.36342 Eigenvalues --- 0.36381 0.36783 0.36787 0.37054 0.37322 Eigenvalues --- 0.63013 0.631411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.60903477D-05. DIIS coeffs: 0.96585 0.03415 Iteration 1 RMS(Cart)= 0.08150650 RMS(Int)= 0.00249157 Iteration 2 RMS(Cart)= 0.00354607 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85247 0.00119 0.00001 0.00246 0.00247 2.85494 R2 2.48729 -0.00003 -0.00006 0.00128 0.00122 2.48850 R3 2.03557 -0.00018 0.00006 -0.00174 -0.00168 2.03389 R4 2.91995 0.00010 -0.00021 0.00582 0.00561 2.92555 R5 2.05584 -0.00020 0.00000 -0.00045 -0.00045 2.05539 R6 2.04741 0.00024 0.00013 -0.00260 -0.00247 2.04494 R7 2.85757 0.00100 0.00012 0.00016 0.00028 2.85785 R8 2.05628 0.00000 -0.00001 0.00060 0.00058 2.05686 R9 2.05546 -0.00019 -0.00002 -0.00016 -0.00017 2.05528 R10 2.48578 0.00032 0.00000 0.00038 0.00038 2.48616 R11 2.03571 -0.00001 -0.00001 0.00026 0.00025 2.03596 R12 2.02886 0.00005 0.00000 0.00023 0.00023 2.02909 R13 2.02312 -0.00032 -0.00005 -0.00017 -0.00022 2.02290 R14 2.02828 -0.00008 0.00000 -0.00018 -0.00018 2.02810 R15 2.03199 -0.00019 -0.00002 0.00064 0.00062 2.03261 A1 2.18644 0.00029 0.00019 -0.00623 -0.00604 2.18040 A2 2.00921 -0.00010 -0.00006 0.00277 0.00272 2.01193 A3 2.08726 -0.00019 -0.00016 0.00342 0.00327 2.09053 A4 1.96661 0.00257 0.00023 0.00090 0.00114 1.96775 A5 1.88982 -0.00098 -0.00032 0.00133 0.00101 1.89084 A6 1.93128 -0.00063 0.00023 -0.00134 -0.00111 1.93018 A7 1.87187 -0.00061 -0.00010 -0.00329 -0.00339 1.86848 A8 1.92756 -0.00073 0.00015 -0.00169 -0.00154 1.92603 A9 1.87289 0.00028 -0.00025 0.00430 0.00405 1.87694 A10 2.03229 0.00163 0.00032 0.00147 0.00179 2.03409 A11 1.89847 -0.00071 0.00022 -0.00674 -0.00652 1.89195 A12 1.89954 -0.00072 -0.00047 0.00374 0.00326 1.90280 A13 1.89065 0.00007 0.00000 0.00538 0.00538 1.89603 A14 1.88316 -0.00059 -0.00008 -0.00267 -0.00275 1.88041 A15 1.85154 0.00022 -0.00002 -0.00140 -0.00142 1.85012 A16 2.22159 0.00080 0.00015 0.00074 0.00088 2.22247 A17 1.98677 -0.00023 -0.00006 0.00016 0.00010 1.98686 A18 2.07478 -0.00058 -0.00009 -0.00098 -0.00108 2.07370 A19 2.11264 -0.00012 -0.00001 -0.00082 -0.00083 2.11181 A20 2.14131 0.00010 0.00003 0.00020 0.00023 2.14155 A21 2.02910 0.00002 -0.00002 0.00062 0.00060 2.02971 A22 2.12680 -0.00010 -0.00019 0.00453 0.00434 2.13114 A23 2.12729 0.00007 0.00017 -0.00438 -0.00420 2.12309 A24 2.02907 0.00004 0.00002 -0.00017 -0.00014 2.02892 D1 -2.31166 -0.00061 0.00224 -0.14422 -0.14197 -2.45363 D2 1.90406 -0.00075 0.00244 -0.14155 -0.13911 1.76495 D3 -0.14402 -0.00015 0.00280 -0.14679 -0.14399 -0.28801 D4 0.85519 -0.00036 0.00311 -0.14263 -0.13952 0.71567 D5 -1.21228 -0.00050 0.00330 -0.13996 -0.13666 -1.34894 D6 3.02283 0.00010 0.00366 -0.14520 -0.14154 2.88129 D7 -3.12229 0.00034 0.00078 0.00245 0.00323 -3.11906 D8 0.02791 -0.00023 -0.00001 0.00391 0.00390 0.03182 D9 -0.00699 0.00008 -0.00012 0.00078 0.00066 -0.00633 D10 -3.13998 -0.00049 -0.00090 0.00224 0.00133 -3.13864 D11 1.23351 0.00067 0.00259 0.01778 0.02037 1.25387 D12 -0.90767 -0.00002 0.00218 0.01501 0.01719 -0.89048 D13 -2.91760 0.00048 0.00234 0.01828 0.02062 -2.89697 D14 -2.97173 0.00057 0.00227 0.01780 0.02007 -2.95166 D15 1.17028 -0.00013 0.00186 0.01503 0.01690 1.18718 D16 -0.83965 0.00038 0.00202 0.01831 0.02033 -0.81932 D17 -0.93618 0.00017 0.00200 0.02016 0.02215 -0.91403 D18 -3.07735 -0.00053 0.00158 0.01739 0.01897 -3.05838 D19 1.19591 -0.00002 0.00174 0.02066 0.02241 1.21831 D20 0.00827 0.00009 -0.00058 0.04446 0.04388 0.05215 D21 3.13921 -0.00012 -0.00071 0.03641 0.03570 -3.10827 D22 2.15351 0.00037 -0.00006 0.04092 0.04086 2.19438 D23 -0.99872 0.00017 -0.00019 0.03287 0.03268 -0.96604 D24 -2.13238 0.00036 -0.00012 0.04063 0.04051 -2.09187 D25 0.99857 0.00016 -0.00025 0.03258 0.03233 1.03090 D26 3.12902 -0.00016 -0.00016 -0.00333 -0.00349 3.12553 D27 -0.03053 -0.00011 -0.00012 -0.00264 -0.00276 -0.03329 D28 -0.00146 0.00005 -0.00003 0.00508 0.00505 0.00359 D29 3.12218 0.00010 0.00002 0.00576 0.00577 3.12796 Item Value Threshold Converged? Maximum Force 0.002573 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.328792 0.001800 NO RMS Displacement 0.081724 0.001200 NO Predicted change in Energy=-2.033386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734735 0.042715 -0.366965 2 6 0 -0.600595 1.037477 -0.448212 3 6 0 -0.732864 1.998744 -1.654527 4 6 0 -1.817521 3.048880 -1.566131 5 6 0 -2.629136 3.274655 -0.555609 6 6 0 -2.317543 -0.346826 0.747805 7 1 0 -2.046755 -0.376309 -1.307951 8 1 0 0.328453 0.487248 -0.579118 9 1 0 -0.520053 1.598917 0.473371 10 1 0 -0.896733 1.404116 -2.551339 11 1 0 0.214146 2.512252 -1.804111 12 1 0 -1.892196 3.672516 -2.441491 13 1 0 -3.357630 4.062399 -0.596762 14 1 0 -2.617194 2.686056 0.338436 15 1 0 -3.107746 -1.073010 0.754729 16 1 0 -2.031377 0.053946 1.704064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510770 0.000000 3 C 2.547079 1.548137 0.000000 4 C 3.237573 2.603151 1.512309 0.000000 5 C 3.358716 3.021834 2.536024 1.315617 0.000000 6 C 1.316859 2.508916 3.712695 4.139461 3.861489 7 H 1.076286 2.197572 2.736293 3.442546 3.772893 8 H 2.121171 1.087667 2.137175 3.484445 4.064176 9 H 2.145549 1.082135 2.175569 2.818756 2.883596 10 H 2.706871 2.155288 1.088443 2.126907 3.237758 11 H 3.458633 2.162690 1.087609 2.114775 3.197541 12 H 4.183767 3.547510 2.182860 1.077383 2.063474 13 H 4.341020 4.095542 3.502419 2.082987 1.073750 14 H 2.874643 2.720900 2.827543 2.097259 1.070471 15 H 2.094802 3.490992 4.569491 4.903167 4.565987 16 H 2.092196 2.765278 4.092495 4.439543 3.979498 6 7 8 9 10 6 C 0.000000 7 H 2.073723 0.000000 8 H 3.075337 2.630313 0.000000 9 H 2.663117 3.066830 1.750287 0.000000 10 H 3.996104 2.457331 2.496274 3.054293 0.000000 11 H 4.593043 3.701572 2.369454 2.561280 1.737920 12 H 5.148557 4.207349 4.306466 3.831320 2.479648 13 H 4.725559 4.682554 5.135098 3.907144 4.116170 14 H 3.075019 3.523360 3.788601 2.366026 3.599188 15 H 1.073225 2.421929 4.002627 3.730215 4.685596 16 H 1.075612 3.042629 3.312020 2.487095 4.606390 11 12 13 14 15 11 H 0.000000 12 H 2.487798 0.000000 13 H 4.076547 2.387997 0.000000 14 H 3.554884 3.037552 1.821308 0.000000 15 H 5.516949 5.849222 5.316144 3.813727 0.000000 16 H 4.836625 5.504457 4.808372 3.022602 1.824784 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 -1.423478 -0.192578 -0.405936 2 6 0 -0.469755 -0.902555 0.526144 3 6 0 0.936695 -1.097005 -0.090958 4 6 0 1.791776 0.142777 -0.228278 5 6 0 1.497799 1.362672 0.167047 6 6 0 -2.303494 0.714710 -0.036453 7 1 0 -1.367796 -0.494287 -1.437568 8 1 0 -0.867336 -1.893669 0.732643 9 1 0 -0.397540 -0.377086 1.469374 10 1 0 0.821015 -1.550319 -1.073725 11 1 0 1.490182 -1.816636 0.507938 12 1 0 2.747589 -0.036647 -0.691940 13 1 0 2.191711 2.170589 0.030310 14 1 0 0.562392 1.613100 0.623345 15 1 0 -2.974251 1.176640 -0.735394 16 1 0 -2.383224 1.040194 0.985625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7503343 2.3533223 1.8533578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5367433795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689031087 A.U. after 11 cycles Convg = 0.3652D-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 -0.000982259 -0.000395055 0.001693098 2 6 0.000080341 0.001718576 -0.004283914 3 6 0.000372674 -0.001372201 0.000785812 4 6 -0.000209610 0.000163296 -0.000287888 5 6 -0.000089566 -0.000050642 -0.000261105 6 6 0.000000424 0.001411118 -0.000043103 7 1 -0.000132326 -0.000435010 -0.000087873 8 1 -0.000028902 -0.000029237 0.000724922 9 1 0.000656223 0.000243912 0.000970266 10 1 0.000081319 0.000561193 0.000002301 11 1 0.000253714 -0.000450299 0.000688466 12 1 -0.000176819 -0.000076298 0.000091853 13 1 0.000135473 -0.000031624 0.000189224 14 1 -0.000144005 -0.000594494 0.000372645 15 1 0.000363620 -0.000252490 -0.000390303 16 1 -0.000180300 -0.000410745 -0.000164400 ------------------------------------------------------------------- Cartesian Forces: Max 0.004283914 RMS 0.000848899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002400594 RMS 0.000642221 Search for a local minimum. Step number 4 out of a maximum of 78 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 2 3 4 DE= -2.55D-05 DEPred=-2.03D-04 R= 1.26D-01 Trust test= 1.26D-01 RLast= 3.62D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00168 0.00462 0.00665 0.01709 0.01896 Eigenvalues --- 0.03203 0.03213 0.03249 0.03358 0.03803 Eigenvalues --- 0.04527 0.05426 0.05620 0.09394 0.10075 Eigenvalues --- 0.12861 0.14023 0.15963 0.16000 0.16000 Eigenvalues --- 0.16010 0.16022 0.16464 0.21586 0.22005 Eigenvalues --- 0.24650 0.27056 0.30154 0.31049 0.32566 Eigenvalues --- 0.35088 0.35113 0.35238 0.35739 0.36341 Eigenvalues --- 0.36463 0.36785 0.36806 0.37043 0.37326 Eigenvalues --- 0.63003 0.633561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.52090731D-05. DIIS coeffs: 0.57172 0.53295 -0.10467 Iteration 1 RMS(Cart)= 0.03499112 RMS(Int)= 0.00032438 Iteration 2 RMS(Cart)= 0.00056580 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85494 0.00081 -0.00109 0.00330 0.00221 2.85715 R2 2.48850 -0.00081 -0.00033 -0.00055 -0.00089 2.48761 R3 2.03389 0.00028 0.00053 0.00000 0.00053 2.03441 R4 2.92555 -0.00240 -0.00176 -0.00351 -0.00527 2.92029 R5 2.05539 -0.00010 0.00020 -0.00045 -0.00025 2.05514 R6 2.04494 0.00100 0.00066 0.00147 0.00213 2.04707 R7 2.85785 -0.00006 -0.00049 0.00136 0.00088 2.85873 R8 2.05686 -0.00032 -0.00021 -0.00037 -0.00059 2.05627 R9 2.05528 -0.00009 0.00013 -0.00040 -0.00027 2.05502 R10 2.48616 0.00018 -0.00017 0.00041 0.00024 2.48640 R11 2.03596 -0.00011 -0.00007 -0.00013 -0.00020 2.03576 R12 2.02909 -0.00012 -0.00008 -0.00009 -0.00017 2.02892 R13 2.02290 0.00064 0.00023 0.00046 0.00069 2.02359 R14 2.02810 -0.00010 0.00009 -0.00026 -0.00017 2.02793 R15 2.03261 -0.00035 -0.00020 -0.00059 -0.00078 2.03183 A1 2.18040 0.00036 0.00200 0.00040 0.00238 2.18278 A2 2.01193 0.00011 -0.00098 0.00082 -0.00017 2.01176 A3 2.09053 -0.00047 -0.00091 -0.00142 -0.00234 2.08819 A4 1.96775 0.00062 -0.00121 0.00755 0.00633 1.97407 A5 1.89084 -0.00007 0.00054 -0.00023 0.00027 1.89111 A6 1.93018 -0.00042 -0.00024 -0.00301 -0.00325 1.92692 A7 1.86848 0.00049 0.00176 0.00242 0.00417 1.87265 A8 1.92603 -0.00029 0.00021 -0.00275 -0.00255 1.92348 A9 1.87694 -0.00033 -0.00097 -0.00430 -0.00527 1.87168 A10 2.03409 -0.00225 -0.00175 -0.00189 -0.00365 2.03044 A11 1.89195 0.00140 0.00212 0.00337 0.00549 1.89745 A12 1.90280 -0.00042 0.00006 -0.00653 -0.00647 1.89633 A13 1.89603 0.00011 -0.00230 0.00340 0.00109 1.89712 A14 1.88041 0.00152 0.00141 0.00145 0.00284 1.88325 A15 1.85012 -0.00022 0.00066 0.00039 0.00106 1.85118 A16 2.22247 -0.00140 -0.00084 -0.00155 -0.00239 2.22009 A17 1.98686 0.00083 0.00014 0.00175 0.00189 1.98875 A18 2.07370 0.00057 0.00075 -0.00022 0.00053 2.07424 A19 2.11181 0.00024 0.00037 0.00033 0.00071 2.11252 A20 2.14155 -0.00021 -0.00019 -0.00036 -0.00055 2.14100 A21 2.02971 -0.00004 -0.00019 0.00000 -0.00019 2.02952 A22 2.13114 -0.00077 -0.00128 -0.00218 -0.00349 2.12765 A23 2.12309 0.00068 0.00128 0.00185 0.00310 2.12619 A24 2.02892 0.00010 0.00000 0.00045 0.00042 2.02934 D1 -2.45363 0.00057 0.05393 -0.03489 0.01903 -2.43460 D2 1.76495 -0.00036 0.05211 -0.04229 0.00982 1.77476 D3 -0.28801 0.00032 0.05310 -0.03523 0.01787 -0.27014 D4 0.71567 0.00059 0.05023 -0.02604 0.02419 0.73986 D5 -1.34894 -0.00034 0.04841 -0.03344 0.01498 -1.33396 D6 2.88129 0.00034 0.04940 -0.02637 0.02303 2.90432 D7 -3.11906 0.00034 -0.00377 0.01370 0.00992 -3.10913 D8 0.03182 -0.00013 -0.00165 -0.00194 -0.00359 0.02822 D9 -0.00633 0.00033 0.00008 0.00451 0.00459 -0.00174 D10 -3.13864 -0.00015 0.00220 -0.01113 -0.00893 3.13561 D11 1.25387 -0.00070 -0.01667 -0.02190 -0.03858 1.21529 D12 -0.89048 -0.00036 -0.01405 -0.02779 -0.04185 -0.93232 D13 -2.89697 -0.00063 -0.01600 -0.02660 -0.04260 -2.93957 D14 -2.95166 -0.00011 -0.01557 -0.01621 -0.03177 -2.98342 D15 1.18718 0.00023 -0.01294 -0.02209 -0.03503 1.15215 D16 -0.81932 -0.00005 -0.01490 -0.02091 -0.03578 -0.85510 D17 -0.91403 -0.00038 -0.01561 -0.02141 -0.03702 -0.95105 D18 -3.05838 -0.00004 -0.01298 -0.02730 -0.04029 -3.09867 D19 1.21831 -0.00032 -0.01494 -0.02611 -0.04104 1.17727 D20 0.05215 -0.00069 -0.01701 -0.00368 -0.02070 0.03145 D21 -3.10827 -0.00053 -0.01311 -0.00510 -0.01821 -3.12648 D22 2.19438 -0.00036 -0.01733 0.00219 -0.01515 2.17923 D23 -0.96604 -0.00021 -0.01343 0.00077 -0.01266 -0.97870 D24 -2.09187 0.00023 -0.01699 0.00510 -0.01188 -2.10375 D25 1.03090 0.00038 -0.01309 0.00369 -0.00939 1.02151 D26 3.12553 -0.00004 0.00199 -0.00339 -0.00140 3.12413 D27 -0.03329 -0.00019 0.00154 -0.00493 -0.00339 -0.03667 D28 0.00359 -0.00021 -0.00208 -0.00193 -0.00401 -0.00042 D29 3.12796 -0.00035 -0.00252 -0.00347 -0.00599 3.12197 Item Value Threshold Converged? Maximum Force 0.002401 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.131102 0.001800 NO RMS Displacement 0.035021 0.001200 NO Predicted change in Energy=-1.153760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743782 0.059036 -0.363885 2 6 0 -0.590746 1.031893 -0.463988 3 6 0 -0.719757 2.004443 -1.657977 4 6 0 -1.813263 3.045240 -1.560647 5 6 0 -2.644500 3.234466 -0.558436 6 6 0 -2.326186 -0.310650 0.757283 7 1 0 -2.068383 -0.366460 -1.298005 8 1 0 0.325318 0.463578 -0.607429 9 1 0 -0.483125 1.586407 0.460346 10 1 0 -0.870217 1.424292 -2.566173 11 1 0 0.226470 2.524740 -1.786546 12 1 0 -1.878293 3.692744 -2.419155 13 1 0 -3.377487 4.018443 -0.587615 14 1 0 -2.645532 2.616679 0.316223 15 1 0 -3.123601 -1.028648 0.772237 16 1 0 -2.026397 0.087574 1.709960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511940 0.000000 3 C 2.551060 1.545350 0.000000 4 C 3.217838 2.598226 1.512774 0.000000 5 C 3.306432 3.012997 2.535070 1.315746 0.000000 6 C 1.316389 2.511110 3.711300 4.110704 3.794771 7 H 1.076566 2.198724 2.751281 3.431291 3.720959 8 H 2.122296 1.087534 2.137778 3.485273 4.062024 9 H 2.145105 1.083264 2.172105 2.825221 2.902681 10 H 2.734431 2.156679 1.088133 2.127884 3.233546 11 H 3.462015 2.155364 1.087467 2.117182 3.202254 12 H 4.176848 3.544092 2.184482 1.077277 2.063823 13 H 4.289050 4.086649 3.502199 2.083438 1.073659 14 H 2.795932 2.709691 2.825050 2.097374 1.070836 15 H 2.092303 3.491337 4.569906 4.874002 4.491588 16 H 2.093208 2.771080 4.089583 4.414758 3.928181 6 7 8 9 10 6 C 0.000000 7 H 2.072145 0.000000 8 H 3.080964 2.625959 0.000000 9 H 2.661555 3.068963 1.747704 0.000000 10 H 4.021844 2.500129 2.487760 3.055477 0.000000 11 H 4.585472 3.723447 2.376652 2.536240 1.738254 12 H 5.130061 4.215477 4.308801 3.830754 2.486706 13 H 4.653497 4.630959 5.133052 3.923054 4.114695 14 H 2.977545 3.440633 3.783507 2.399633 3.589114 15 H 1.073133 2.416170 4.003156 3.729330 4.715891 16 H 1.075198 3.042329 3.322986 2.487916 4.626973 11 12 13 14 15 11 H 0.000000 12 H 2.488866 0.000000 13 H 4.081310 2.389184 0.000000 14 H 3.560686 3.037905 1.821435 0.000000 15 H 5.513339 5.833293 5.233238 3.704714 0.000000 16 H 4.820865 5.483501 4.749319 2.953338 1.824591 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 -1.407100 -0.194490 -0.411508 2 6 0 -0.457650 -0.933083 0.504455 3 6 0 0.958628 -1.094182 -0.092464 4 6 0 1.784040 0.167908 -0.212080 5 6 0 1.441990 1.380953 0.165693 6 6 0 -2.287158 0.704095 -0.023017 7 1 0 -1.351555 -0.470972 -1.450481 8 1 0 -0.852743 -1.932082 0.673667 9 1 0 -0.403786 -0.441635 1.468321 10 1 0 0.872845 -1.549497 -1.077026 11 1 0 1.515210 -1.800965 0.518485 12 1 0 2.757945 0.013950 -0.646053 13 1 0 2.115958 2.208306 0.047386 14 1 0 0.483914 1.606401 0.587540 15 1 0 -2.957796 1.177109 -0.714477 16 1 0 -2.376484 1.002180 1.006165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6940852 2.4003562 1.8703220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9280909188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689150728 A.U. after 11 cycles Convg = 0.2072D-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 0.000205386 -0.000433230 0.000190631 2 6 -0.000483527 0.000946687 -0.001392199 3 6 0.000094813 -0.000861647 0.000628323 4 6 0.000024466 0.000225434 -0.000287096 5 6 -0.000059541 -0.000095342 0.000185550 6 6 0.000462121 0.000081524 0.000200022 7 1 -0.000175975 -0.000051540 -0.000119175 8 1 -0.000050850 -0.000205487 0.000171848 9 1 0.000206493 0.000207143 0.000445305 10 1 -0.000080598 0.000185251 0.000012178 11 1 0.000091942 -0.000080264 0.000168011 12 1 -0.000018044 -0.000007826 0.000065633 13 1 0.000027852 0.000013840 -0.000016728 14 1 0.000010739 0.000006742 -0.000047508 15 1 -0.000051595 0.000004772 -0.000169451 16 1 -0.000203682 0.000063942 -0.000035344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392199 RMS 0.000338454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000941250 RMS 0.000186679 Search for a local minimum. Step number 5 out of a maximum of 78 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 2 3 4 5 DE= -1.20D-04 DEPred=-1.15D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.4270D+00 3.9465D-01 Trust test= 1.04D+00 RLast= 1.32D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00222 0.00466 0.00663 0.01710 0.01895 Eigenvalues --- 0.03199 0.03206 0.03247 0.03489 0.03868 Eigenvalues --- 0.04683 0.05409 0.05531 0.09337 0.10054 Eigenvalues --- 0.12853 0.13737 0.15928 0.15987 0.16000 Eigenvalues --- 0.16008 0.16025 0.16121 0.21483 0.21949 Eigenvalues --- 0.23338 0.27898 0.28980 0.31132 0.32417 Eigenvalues --- 0.35087 0.35124 0.35200 0.35446 0.36340 Eigenvalues --- 0.36427 0.36785 0.36799 0.37022 0.37551 Eigenvalues --- 0.62991 0.632701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.70261910D-06. DIIS coeffs: 0.99329 -0.04696 -0.01583 0.06951 Iteration 1 RMS(Cart)= 0.00723262 RMS(Int)= 0.00003883 Iteration 2 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85715 0.00004 -0.00013 0.00017 0.00005 2.85720 R2 2.48761 -0.00014 -0.00018 -0.00007 -0.00025 2.48736 R3 2.03441 0.00018 0.00021 0.00033 0.00054 2.03495 R4 2.92029 -0.00094 -0.00069 -0.00288 -0.00357 2.91672 R5 2.05514 0.00004 0.00002 0.00012 0.00014 2.05529 R6 2.04707 0.00051 0.00038 0.00115 0.00153 2.04860 R7 2.85873 0.00010 0.00022 0.00001 0.00023 2.85896 R8 2.05627 -0.00010 -0.00005 -0.00028 -0.00033 2.05595 R9 2.05502 0.00002 -0.00002 0.00011 0.00009 2.05510 R10 2.48640 0.00009 -0.00002 0.00015 0.00013 2.48653 R11 2.03576 -0.00006 -0.00004 -0.00012 -0.00016 2.03560 R12 2.02892 -0.00001 -0.00002 -0.00002 -0.00004 2.02888 R13 2.02359 -0.00004 -0.00009 0.00005 -0.00003 2.02356 R14 2.02793 0.00003 0.00000 0.00010 0.00010 2.02803 R15 2.03183 -0.00006 -0.00007 -0.00017 -0.00024 2.03159 A1 2.18278 -0.00007 0.00070 -0.00057 0.00013 2.18291 A2 2.01176 0.00013 -0.00027 0.00079 0.00052 2.01228 A3 2.08819 -0.00006 -0.00048 -0.00007 -0.00055 2.08763 A4 1.97407 0.00056 0.00037 0.00283 0.00321 1.97728 A5 1.89111 -0.00041 -0.00070 -0.00257 -0.00328 1.88783 A6 1.92692 -0.00007 0.00055 -0.00008 0.00047 1.92740 A7 1.87265 0.00008 -0.00005 0.00128 0.00123 1.87388 A8 1.92348 -0.00019 0.00040 -0.00048 -0.00008 1.92340 A9 1.87168 -0.00001 -0.00069 -0.00119 -0.00189 1.86979 A10 2.03044 0.00005 0.00058 -0.00093 -0.00035 2.03008 A11 1.89745 0.00019 0.00076 0.00182 0.00258 1.90003 A12 1.89633 -0.00024 -0.00110 -0.00138 -0.00248 1.89385 A13 1.89712 -0.00013 -0.00030 -0.00003 -0.00032 1.89680 A14 1.88325 0.00009 -0.00003 -0.00001 -0.00005 1.88320 A15 1.85118 0.00004 0.00003 0.00066 0.00069 1.85187 A16 2.22009 -0.00020 0.00027 -0.00142 -0.00115 2.21894 A17 1.98875 0.00014 -0.00014 0.00091 0.00078 1.98953 A18 2.07424 0.00006 -0.00014 0.00051 0.00038 2.07461 A19 2.11252 -0.00002 0.00003 -0.00008 -0.00006 2.11246 A20 2.14100 -0.00001 0.00005 -0.00019 -0.00013 2.14086 A21 2.02952 0.00003 -0.00008 0.00027 0.00019 2.02971 A22 2.12765 -0.00028 -0.00060 -0.00137 -0.00197 2.12568 A23 2.12619 0.00023 0.00055 0.00112 0.00166 2.12785 A24 2.02934 0.00005 0.00004 0.00028 0.00031 2.02965 D1 -2.43460 0.00006 0.01206 -0.00155 0.01051 -2.42409 D2 1.77476 -0.00011 0.01236 -0.00316 0.00921 1.78397 D3 -0.27014 0.00018 0.01330 -0.00016 0.01313 -0.25701 D4 0.73986 0.00002 0.01365 -0.00667 0.00697 0.74684 D5 -1.33396 -0.00015 0.01395 -0.00828 0.00567 -1.32828 D6 2.90432 0.00013 0.01489 -0.00529 0.00960 2.91392 D7 -3.10913 -0.00007 0.00135 -0.00510 -0.00375 -3.11288 D8 0.02822 0.00014 -0.00020 0.00338 0.00318 0.03140 D9 -0.00174 -0.00002 -0.00031 0.00025 -0.00006 -0.00179 D10 3.13561 0.00018 -0.00185 0.00872 0.00687 -3.14070 D11 1.21529 0.00015 0.00444 0.00408 0.00852 1.22381 D12 -0.93232 0.00013 0.00380 0.00332 0.00711 -0.92521 D13 -2.93957 0.00011 0.00394 0.00231 0.00625 -2.93332 D14 -2.98342 0.00003 0.00377 0.00343 0.00720 -2.97623 D15 1.15215 0.00001 0.00312 0.00267 0.00579 1.15793 D16 -0.85510 -0.00001 0.00326 0.00166 0.00492 -0.85018 D17 -0.95105 -0.00004 0.00312 0.00248 0.00560 -0.94545 D18 -3.09867 -0.00005 0.00248 0.00171 0.00419 -3.09447 D19 1.17727 -0.00008 0.00262 0.00071 0.00333 1.18060 D20 0.03145 -0.00014 -0.00340 -0.00303 -0.00643 0.02502 D21 -3.12648 -0.00014 -0.00324 -0.00288 -0.00612 -3.13260 D22 2.17923 0.00004 -0.00221 -0.00131 -0.00352 2.17572 D23 -0.97870 0.00004 -0.00205 -0.00115 -0.00320 -0.98190 D24 -2.10375 0.00007 -0.00234 -0.00056 -0.00289 -2.10664 D25 1.02151 0.00007 -0.00218 -0.00040 -0.00258 1.01893 D26 3.12413 -0.00002 -0.00013 -0.00024 -0.00037 3.12376 D27 -0.03667 -0.00001 -0.00007 -0.00015 -0.00022 -0.03689 D28 -0.00042 -0.00001 -0.00030 -0.00041 -0.00071 -0.00113 D29 3.12197 -0.00001 -0.00024 -0.00031 -0.00055 3.12142 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.027639 0.001800 NO RMS Displacement 0.007232 0.001200 NO Predicted change in Energy=-8.805496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739253 0.053578 -0.364187 2 6 0 -0.591728 1.032731 -0.466569 3 6 0 -0.722140 2.003145 -1.659699 4 6 0 -1.812591 3.047012 -1.559105 5 6 0 -2.643269 3.233881 -0.555897 6 6 0 -2.326644 -0.308700 0.756641 7 1 0 -2.057791 -0.381086 -1.296501 8 1 0 0.325859 0.466164 -0.607749 9 1 0 -0.484809 1.588480 0.458052 10 1 0 -0.876147 1.424832 -2.568265 11 1 0 0.225423 2.520992 -1.788703 12 1 0 -1.875929 3.698103 -2.414916 13 1 0 -3.373961 4.020101 -0.581358 14 1 0 -2.645833 2.611971 0.315811 15 1 0 -3.121779 -1.029317 0.771000 16 1 0 -2.038889 0.101889 1.707636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511964 0.000000 3 C 2.552191 1.543460 0.000000 4 C 3.223951 2.596435 1.512898 0.000000 5 C 3.311846 3.010292 2.534527 1.315816 0.000000 6 C 1.316255 2.511098 3.709145 4.109469 3.791159 7 H 1.076851 2.199319 2.756888 3.446874 3.736210 8 H 2.119962 1.087610 2.137104 3.484082 4.059392 9 H 2.146073 1.084072 2.170977 2.821214 2.897306 10 H 2.735553 2.156795 1.087960 2.127628 3.231873 11 H 3.460828 2.151905 1.087513 2.117289 3.202720 12 H 4.184105 3.542519 2.185055 1.077192 2.064041 13 H 4.295665 4.083917 3.501869 2.083451 1.073640 14 H 2.798152 2.706559 2.823810 2.097347 1.070819 15 H 2.091097 3.490669 4.567536 4.874405 4.490488 16 H 2.093935 2.772708 4.085040 4.404153 3.911296 6 7 8 9 10 6 C 0.000000 7 H 2.071934 0.000000 8 H 3.081841 2.621831 0.000000 9 H 2.660978 3.071142 1.747200 0.000000 10 H 4.020457 2.504996 2.491483 3.055899 0.000000 11 H 4.582464 3.725236 2.372142 2.534150 1.738603 12 H 5.129950 4.233640 4.308034 3.826182 2.488141 13 H 4.650337 4.649105 5.130286 3.916676 4.113672 14 H 2.970948 3.450178 3.780000 2.395368 3.585942 15 H 1.073189 2.413883 4.002951 3.728861 4.713427 16 H 1.075071 3.042772 3.329525 2.487283 4.624444 11 12 13 14 15 11 H 0.000000 12 H 2.488657 0.000000 13 H 4.081737 2.389502 0.000000 14 H 3.561091 3.037978 1.821515 0.000000 15 H 5.510039 5.835298 5.233459 3.700364 0.000000 16 H 4.817007 5.473094 4.730148 2.933610 1.824709 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 -1.411939 -0.199965 -0.409230 2 6 0 -0.455662 -0.930878 0.505832 3 6 0 0.957551 -1.093918 -0.092930 4 6 0 1.784990 0.167028 -0.212191 5 6 0 1.441636 1.380836 0.162176 6 6 0 -2.284499 0.706627 -0.022891 7 1 0 -1.366325 -0.486717 -1.446197 8 1 0 -0.850739 -1.928789 0.681853 9 1 0 -0.399554 -0.435286 1.468356 10 1 0 0.872100 -1.549011 -1.077432 11 1 0 1.512374 -1.801136 0.519197 12 1 0 2.760294 0.011847 -0.642357 13 1 0 2.116359 2.207766 0.045396 14 1 0 0.481852 1.607051 0.579663 15 1 0 -2.957451 1.174932 -0.715394 16 1 0 -2.361373 1.020961 1.002322 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6943668 2.4012288 1.8703527 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9475682441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689159001 A.U. after 9 cycles Convg = 0.7947D-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 -0.000073438 0.000194686 -0.000024443 2 6 -0.000042549 0.000034709 -0.000159263 3 6 0.000097328 -0.000185761 0.000222886 4 6 -0.000031258 0.000101907 -0.000068962 5 6 -0.000038120 -0.000013895 0.000050165 6 6 -0.000169920 0.000126433 0.000036011 7 1 0.000081510 -0.000070558 0.000032427 8 1 0.000083966 -0.000030874 0.000016869 9 1 -0.000011413 -0.000061516 -0.000008753 10 1 -0.000006186 0.000017895 -0.000012818 11 1 -0.000010437 0.000025697 -0.000074188 12 1 0.000003464 0.000006527 0.000033899 13 1 -0.000011015 0.000001336 -0.000010224 14 1 0.000001941 0.000039637 -0.000046590 15 1 0.000053543 -0.000106894 0.000024684 16 1 0.000072585 -0.000079331 -0.000011701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222886 RMS 0.000078514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161467 RMS 0.000051371 Search for a local minimum. Step number 6 out of a maximum of 78 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 2 3 4 5 6 DE= -8.27D-06 DEPred=-8.81D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 3.36D-02 DXNew= 1.4270D+00 1.0068D-01 Trust test= 9.40D-01 RLast= 3.36D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00218 0.00459 0.00646 0.01707 0.01987 Eigenvalues --- 0.03199 0.03207 0.03236 0.03783 0.04131 Eigenvalues --- 0.04681 0.05341 0.05497 0.09052 0.10123 Eigenvalues --- 0.13036 0.13789 0.15932 0.15979 0.16000 Eigenvalues --- 0.16013 0.16026 0.16142 0.21162 0.21789 Eigenvalues --- 0.22653 0.27311 0.28770 0.31286 0.32654 Eigenvalues --- 0.35024 0.35117 0.35240 0.35592 0.36337 Eigenvalues --- 0.36483 0.36784 0.36837 0.37035 0.37576 Eigenvalues --- 0.62957 0.634851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.30141953D-07. DIIS coeffs: 0.83430 0.22344 -0.04213 -0.06122 0.04560 Iteration 1 RMS(Cart)= 0.00167542 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85720 -0.00001 0.00017 -0.00024 -0.00007 2.85713 R2 2.48736 0.00008 -0.00007 0.00019 0.00011 2.48748 R3 2.03495 -0.00002 0.00000 -0.00002 -0.00003 2.03493 R4 2.91672 -0.00008 0.00009 -0.00058 -0.00049 2.91623 R5 2.05529 0.00008 -0.00005 0.00028 0.00023 2.05551 R6 2.04860 -0.00004 0.00000 -0.00001 -0.00001 2.04859 R7 2.85896 0.00014 0.00018 0.00014 0.00031 2.85928 R8 2.05595 0.00000 0.00001 -0.00004 -0.00003 2.05592 R9 2.05510 0.00001 -0.00006 0.00011 0.00006 2.05516 R10 2.48653 0.00003 0.00000 0.00004 0.00004 2.48658 R11 2.03560 -0.00002 0.00000 -0.00006 -0.00006 2.03554 R12 2.02888 0.00001 -0.00001 0.00002 0.00002 2.02890 R13 2.02356 -0.00006 -0.00002 -0.00008 -0.00010 2.02346 R14 2.02803 0.00003 -0.00003 0.00013 0.00009 2.02813 R15 2.03159 -0.00002 -0.00003 -0.00005 -0.00007 2.03152 A1 2.18291 0.00003 0.00028 -0.00018 0.00010 2.18300 A2 2.01228 -0.00002 -0.00013 0.00003 -0.00010 2.01218 A3 2.08763 -0.00001 -0.00021 0.00013 -0.00008 2.08756 A4 1.97728 0.00009 0.00017 0.00047 0.00063 1.97791 A5 1.88783 -0.00002 0.00015 -0.00035 -0.00020 1.88763 A6 1.92740 -0.00006 0.00003 -0.00050 -0.00047 1.92693 A7 1.87388 -0.00002 -0.00015 0.00036 0.00021 1.87409 A8 1.92340 0.00001 0.00004 0.00006 0.00010 1.92350 A9 1.86979 0.00000 -0.00026 -0.00006 -0.00032 1.86947 A10 2.03008 0.00016 0.00030 0.00010 0.00041 2.03049 A11 1.90003 -0.00003 0.00008 0.00002 0.00010 1.90012 A12 1.89385 0.00001 -0.00055 0.00097 0.00043 1.89427 A13 1.89680 -0.00006 0.00020 -0.00062 -0.00042 1.89638 A14 1.88320 -0.00008 0.00003 -0.00031 -0.00029 1.88292 A15 1.85187 0.00000 -0.00010 -0.00018 -0.00028 1.85159 A16 2.21894 0.00007 0.00027 -0.00023 0.00003 2.21897 A17 1.98953 -0.00002 -0.00010 0.00015 0.00006 1.98958 A18 2.07461 -0.00005 -0.00017 0.00009 -0.00009 2.07453 A19 2.11246 -0.00001 0.00003 -0.00007 -0.00004 2.11243 A20 2.14086 0.00001 0.00003 -0.00004 -0.00001 2.14085 A21 2.02971 0.00000 -0.00006 0.00011 0.00004 2.02976 A22 2.12568 0.00002 -0.00006 0.00007 0.00001 2.12568 A23 2.12785 -0.00002 0.00007 -0.00008 -0.00002 2.12783 A24 2.02965 0.00000 -0.00001 0.00002 0.00001 2.02967 D1 -2.42409 -0.00006 0.00014 -0.00106 -0.00092 -2.42501 D2 1.78397 -0.00007 0.00012 -0.00156 -0.00144 1.78253 D3 -0.25701 -0.00002 0.00034 -0.00101 -0.00068 -0.25768 D4 0.74684 0.00003 0.00221 -0.00019 0.00203 0.74886 D5 -1.32828 0.00002 0.00220 -0.00069 0.00151 -1.32678 D6 2.91392 0.00007 0.00242 -0.00014 0.00227 2.91619 D7 -3.11288 0.00015 0.00229 0.00122 0.00351 -3.10937 D8 0.03140 -0.00005 -0.00068 0.00067 -0.00001 0.03139 D9 -0.00179 0.00006 0.00013 0.00031 0.00044 -0.00135 D10 -3.14070 -0.00014 -0.00284 -0.00024 -0.00308 3.13941 D11 1.22381 0.00000 0.00014 0.00031 0.00045 1.22426 D12 -0.92521 -0.00001 -0.00042 0.00105 0.00064 -0.92457 D13 -2.93332 0.00001 -0.00005 0.00074 0.00069 -2.93263 D14 -2.97623 0.00001 0.00032 0.00041 0.00073 -2.97550 D15 1.15793 0.00001 -0.00023 0.00115 0.00091 1.15885 D16 -0.85018 0.00002 0.00013 0.00084 0.00097 -0.84921 D17 -0.94545 0.00000 -0.00005 0.00057 0.00052 -0.94493 D18 -3.09447 -0.00001 -0.00061 0.00131 0.00070 -3.09377 D19 1.18060 0.00001 -0.00024 0.00100 0.00076 1.18136 D20 0.02502 0.00000 -0.00022 -0.00188 -0.00210 0.02291 D21 -3.13260 0.00000 -0.00043 -0.00135 -0.00178 -3.13438 D22 2.17572 0.00002 0.00027 -0.00229 -0.00202 2.17370 D23 -0.98190 0.00002 0.00006 -0.00176 -0.00170 -0.98359 D24 -2.10664 -0.00006 0.00027 -0.00298 -0.00271 -2.10936 D25 1.01893 -0.00005 0.00006 -0.00245 -0.00239 1.01654 D26 3.12376 0.00001 -0.00029 0.00073 0.00044 3.12419 D27 -0.03689 0.00001 -0.00036 0.00066 0.00029 -0.03660 D28 -0.00113 0.00001 -0.00007 0.00017 0.00010 -0.00103 D29 3.12142 0.00000 -0.00014 0.00010 -0.00004 3.12137 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005071 0.001800 NO RMS Displacement 0.001676 0.001200 NO Predicted change in Energy=-1.066199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740054 0.053745 -0.363864 2 6 0 -0.592463 1.032701 -0.466836 3 6 0 -0.722358 2.003238 -1.659589 4 6 0 -1.811846 3.048358 -1.559075 5 6 0 -2.643767 3.234836 -0.556795 6 6 0 -2.326501 -0.309144 0.757331 7 1 0 -2.057668 -0.382413 -1.295778 8 1 0 0.325044 0.465719 -0.607789 9 1 0 -0.485330 1.588126 0.457948 10 1 0 -0.877305 1.425295 -2.568211 11 1 0 0.225539 2.520361 -1.789300 12 1 0 -1.873450 3.700530 -2.414148 13 1 0 -3.373744 4.021727 -0.582438 14 1 0 -2.648148 2.611916 0.314121 15 1 0 -3.119654 -1.032000 0.772340 16 1 0 -2.037775 0.100779 1.708277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511927 0.000000 3 C 2.552475 1.543202 0.000000 4 C 3.225119 2.596681 1.513064 0.000000 5 C 3.312591 3.010870 2.534719 1.315839 0.000000 6 C 1.316316 2.511179 3.709702 4.111378 3.793070 7 H 1.076837 2.199209 2.758033 3.449630 3.738195 8 H 2.119871 1.087730 2.137125 3.484433 4.060105 9 H 2.145701 1.084067 2.170821 2.821402 2.898311 10 H 2.735805 2.156627 1.087943 2.127453 3.231195 11 H 3.461159 2.152015 1.087543 2.117244 3.203507 12 H 4.185749 3.542635 2.185216 1.077160 2.063982 13 H 4.296696 4.084502 3.502056 2.083457 1.073649 14 H 2.797952 2.707333 2.823948 2.097319 1.070767 15 H 2.091196 3.490737 4.568805 4.878031 4.494326 16 H 2.093948 2.772818 4.085608 4.406229 3.914088 6 7 8 9 10 6 C 0.000000 7 H 2.071931 0.000000 8 H 3.081340 2.621064 0.000000 9 H 2.660672 3.070966 1.747083 0.000000 10 H 4.020905 2.506023 2.491924 3.055781 0.000000 11 H 4.583049 3.725949 2.372220 2.534664 1.738429 12 H 5.132351 4.237348 4.308168 3.825973 2.488521 13 H 4.652757 4.651598 5.130972 3.917621 4.113023 14 H 2.971950 3.450573 3.780999 2.397210 3.584939 15 H 1.073238 2.413896 4.001733 3.728749 4.714416 16 H 1.075033 3.042732 3.328702 2.487088 4.624865 11 12 13 14 15 11 H 0.000000 12 H 2.487767 0.000000 13 H 4.082334 2.389396 0.000000 14 H 3.562420 3.037876 1.821503 0.000000 15 H 5.511043 5.839827 5.238334 3.702757 0.000000 16 H 4.817677 5.475363 4.733499 2.936330 1.824727 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 -1.412207 -0.199174 -0.409291 2 6 0 -0.455865 -0.930484 0.505324 3 6 0 0.957259 -1.093956 -0.092865 4 6 0 1.786005 0.166403 -0.211342 5 6 0 1.442839 1.380788 0.161402 6 6 0 -2.285331 0.706749 -0.022451 7 1 0 -1.368131 -0.487050 -1.445998 8 1 0 -0.851518 -1.928284 0.681426 9 1 0 -0.400022 -0.435003 1.467914 10 1 0 0.872037 -1.548266 -1.077731 11 1 0 1.511741 -1.801988 0.518684 12 1 0 2.761949 0.010270 -0.639629 13 1 0 2.118351 2.207142 0.045022 14 1 0 0.482508 1.608016 0.576942 15 1 0 -2.960458 1.173055 -0.714261 16 1 0 -2.362657 1.020161 1.002971 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6971224 2.3994109 1.8692327 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9278497097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160042 A.U. after 8 cycles Convg = 0.8503D-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 0.000001834 0.000001465 -0.000021118 2 6 -0.000002942 0.000047921 0.000033248 3 6 0.000033243 -0.000035147 0.000047696 4 6 -0.000026657 0.000024454 0.000017466 5 6 -0.000021220 -0.000007279 -0.000001427 6 6 -0.000004280 -0.000030778 -0.000014866 7 1 -0.000003840 0.000000814 0.000006229 8 1 0.000004625 -0.000001379 -0.000008594 9 1 0.000001352 -0.000011517 -0.000011623 10 1 -0.000004147 -0.000016416 -0.000027933 11 1 -0.000010035 -0.000009308 -0.000021279 12 1 0.000018860 0.000005049 0.000006146 13 1 -0.000002207 0.000001850 -0.000003278 14 1 0.000005603 0.000010087 -0.000007937 15 1 0.000002228 0.000008858 0.000005128 16 1 0.000007581 0.000011325 0.000002142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047921 RMS 0.000017586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042774 RMS 0.000012323 Search for a local minimum. Step number 7 out of a maximum of 78 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 2 3 4 5 6 7 DE= -1.04D-06 DEPred=-1.07D-06 R= 9.77D-01 SS= 1.41D+00 RLast= 8.46D-03 DXNew= 1.4270D+00 2.5380D-02 Trust test= 9.77D-01 RLast= 8.46D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00223 0.00418 0.00614 0.01709 0.02030 Eigenvalues --- 0.03205 0.03213 0.03245 0.03771 0.04419 Eigenvalues --- 0.04838 0.05421 0.05563 0.09155 0.10090 Eigenvalues --- 0.13025 0.13769 0.15956 0.15989 0.16000 Eigenvalues --- 0.16024 0.16060 0.16211 0.21253 0.22045 Eigenvalues --- 0.22862 0.26722 0.28748 0.31154 0.32313 Eigenvalues --- 0.35059 0.35136 0.35331 0.35570 0.36336 Eigenvalues --- 0.36475 0.36787 0.36854 0.37072 0.37420 Eigenvalues --- 0.62958 0.635111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.87223858D-08. DIIS coeffs: 1.09934 -0.08340 -0.02089 0.00600 -0.00105 Iteration 1 RMS(Cart)= 0.00102146 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85713 0.00000 -0.00001 0.00003 0.00002 2.85715 R2 2.48748 -0.00001 0.00001 -0.00002 0.00000 2.48747 R3 2.03493 0.00000 0.00000 -0.00002 -0.00001 2.03491 R4 2.91623 -0.00002 -0.00007 -0.00012 -0.00019 2.91604 R5 2.05551 0.00001 0.00003 0.00001 0.00004 2.05555 R6 2.04859 -0.00002 0.00001 -0.00004 -0.00003 2.04856 R7 2.85928 0.00004 0.00003 0.00014 0.00017 2.85944 R8 2.05592 0.00003 0.00000 0.00010 0.00009 2.05601 R9 2.05516 -0.00001 0.00001 -0.00004 -0.00003 2.05513 R10 2.48658 0.00000 0.00001 0.00001 0.00001 2.48659 R11 2.03554 0.00000 -0.00001 -0.00001 -0.00002 2.03552 R12 2.02890 0.00000 0.00000 0.00001 0.00001 2.02891 R13 2.02346 -0.00001 -0.00001 -0.00002 -0.00003 2.02343 R14 2.02813 -0.00001 0.00001 -0.00003 -0.00001 2.02811 R15 2.03152 0.00001 -0.00001 0.00002 0.00001 2.03153 A1 2.18300 -0.00001 -0.00001 -0.00006 -0.00007 2.18294 A2 2.01218 0.00001 0.00000 0.00007 0.00008 2.01226 A3 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08754 A4 1.97791 -0.00001 0.00008 -0.00002 0.00007 1.97798 A5 1.88763 0.00000 -0.00007 -0.00005 -0.00012 1.88751 A6 1.92693 0.00001 -0.00002 0.00007 0.00005 1.92698 A7 1.87409 -0.00001 0.00002 -0.00012 -0.00010 1.87399 A8 1.92350 0.00001 0.00002 0.00012 0.00014 1.92365 A9 1.86947 0.00000 -0.00003 -0.00002 -0.00005 1.86942 A10 2.03049 0.00003 0.00005 0.00007 0.00013 2.03062 A11 1.90012 0.00000 0.00002 0.00005 0.00007 1.90019 A12 1.89427 0.00000 0.00004 0.00000 0.00004 1.89431 A13 1.89638 -0.00001 -0.00005 -0.00001 -0.00006 1.89632 A14 1.88292 -0.00001 -0.00005 0.00001 -0.00003 1.88288 A15 1.85159 0.00000 -0.00002 -0.00014 -0.00016 1.85143 A16 2.21897 0.00004 0.00000 0.00012 0.00012 2.21909 A17 1.98958 -0.00003 0.00001 -0.00012 -0.00011 1.98947 A18 2.07453 -0.00001 -0.00001 0.00000 -0.00001 2.07452 A19 2.11243 0.00000 -0.00001 0.00000 -0.00001 2.11241 A20 2.14085 0.00000 0.00000 -0.00002 -0.00002 2.14084 A21 2.02976 0.00000 0.00001 0.00002 0.00003 2.02979 A22 2.12568 0.00002 -0.00001 0.00009 0.00008 2.12576 A23 2.12783 -0.00002 0.00000 -0.00011 -0.00010 2.12773 A24 2.02967 0.00000 0.00000 0.00002 0.00003 2.02970 D1 -2.42501 -0.00001 -0.00017 -0.00073 -0.00090 -2.42591 D2 1.78253 0.00000 -0.00019 -0.00054 -0.00073 1.78180 D3 -0.25768 0.00000 -0.00010 -0.00053 -0.00063 -0.25831 D4 0.74886 -0.00001 0.00005 -0.00077 -0.00072 0.74814 D5 -1.32678 0.00000 0.00002 -0.00057 -0.00055 -1.32733 D6 2.91619 0.00000 0.00012 -0.00056 -0.00045 2.91575 D7 -3.10937 0.00000 0.00024 -0.00015 0.00010 -3.10927 D8 0.03139 0.00000 0.00007 0.00006 0.00013 0.03152 D9 -0.00135 0.00000 0.00002 -0.00011 -0.00009 -0.00144 D10 3.13941 0.00000 -0.00015 0.00010 -0.00005 3.13935 D11 1.22426 0.00001 0.00039 0.00021 0.00061 1.22487 D12 -0.92457 0.00000 0.00040 0.00014 0.00054 -0.92403 D13 -2.93263 0.00001 0.00040 0.00028 0.00068 -2.93195 D14 -2.97550 0.00000 0.00037 0.00006 0.00043 -2.97507 D15 1.15885 -0.00001 0.00037 -0.00001 0.00036 1.15921 D16 -0.84921 0.00000 0.00037 0.00013 0.00050 -0.84871 D17 -0.94493 0.00000 0.00035 0.00004 0.00039 -0.94454 D18 -3.09377 0.00000 0.00036 -0.00004 0.00032 -3.09345 D19 1.18136 0.00000 0.00036 0.00011 0.00046 1.18182 D20 0.02291 -0.00001 -0.00016 -0.00176 -0.00193 0.02099 D21 -3.13438 -0.00001 -0.00015 -0.00175 -0.00189 -3.13627 D22 2.17370 0.00000 -0.00014 -0.00165 -0.00179 2.17190 D23 -0.98359 0.00000 -0.00012 -0.00164 -0.00176 -0.98535 D24 -2.10936 -0.00002 -0.00021 -0.00182 -0.00203 -2.11139 D25 1.01654 -0.00002 -0.00020 -0.00180 -0.00200 1.01454 D26 3.12419 0.00000 0.00004 0.00003 0.00007 3.12426 D27 -0.03660 0.00000 0.00004 0.00013 0.00017 -0.03643 D28 -0.00103 0.00000 0.00002 0.00002 0.00004 -0.00099 D29 3.12137 0.00001 0.00002 0.00011 0.00014 3.12151 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003623 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-8.304275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740218 0.053810 -0.363649 2 6 0 -0.592644 1.032785 -0.466768 3 6 0 -0.722485 2.003143 -1.659543 4 6 0 -1.811445 3.048935 -1.558964 5 6 0 -2.644367 3.234931 -0.557419 6 6 0 -2.325953 -0.309620 0.757741 7 1 0 -2.058347 -0.381993 -1.295545 8 1 0 0.324800 0.465692 -0.607834 9 1 0 -0.485299 1.588156 0.458004 10 1 0 -0.877976 1.425172 -2.568112 11 1 0 0.225611 2.519747 -1.789743 12 1 0 -1.871639 3.702051 -2.413406 13 1 0 -3.373793 4.022339 -0.583078 14 1 0 -2.650065 2.611169 0.312866 15 1 0 -3.119069 -1.032501 0.772990 16 1 0 -2.036593 0.099962 1.708648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511936 0.000000 3 C 2.552454 1.543102 0.000000 4 C 3.225620 2.596773 1.513152 0.000000 5 C 3.312788 3.011185 2.534878 1.315845 0.000000 6 C 1.316314 2.511142 3.709884 4.112388 3.794058 7 H 1.076829 2.199262 2.757879 3.449872 3.737699 8 H 2.119805 1.087749 2.136973 3.484442 4.060441 9 H 2.145729 1.084050 2.170824 2.821471 2.899056 10 H 2.735645 2.156624 1.087992 2.127522 3.230829 11 H 3.461080 2.151944 1.087529 2.117285 3.204198 12 H 4.186698 3.542627 2.185212 1.077151 2.063976 13 H 4.297201 4.084820 3.502194 2.083459 1.073653 14 H 2.797423 2.707786 2.824120 2.097301 1.070751 15 H 2.091232 3.490735 4.569022 4.879140 4.495143 16 H 2.093892 2.772649 4.085791 4.407315 3.915671 6 7 8 9 10 6 C 0.000000 7 H 2.071916 0.000000 8 H 3.080973 2.621241 0.000000 9 H 2.660715 3.070977 1.747054 0.000000 10 H 4.020875 2.505703 2.491979 3.055836 0.000000 11 H 4.583173 3.725694 2.371896 2.534881 1.738349 12 H 5.133817 4.238383 4.307952 3.825636 2.489072 13 H 4.654206 4.651467 5.131271 3.918226 4.112754 14 H 2.972199 3.449078 3.781611 2.398715 3.584261 15 H 1.073230 2.413944 4.001436 3.728780 4.714405 16 H 1.075040 3.042685 3.328067 2.487035 4.624851 11 12 13 14 15 11 H 0.000000 12 H 2.487018 0.000000 13 H 4.082834 2.389384 0.000000 14 H 3.563543 3.037850 1.821510 0.000000 15 H 5.511166 5.841676 5.239772 3.702433 0.000000 16 H 4.817849 5.476640 4.735521 2.937808 1.824742 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 -1.412253 -0.198740 -0.409376 2 6 0 -0.455981 -0.930347 0.505089 3 6 0 0.957036 -1.093966 -0.093055 4 6 0 1.786500 0.166109 -0.210656 5 6 0 1.443305 1.380830 0.160986 6 6 0 -2.285861 0.706543 -0.022135 7 1 0 -1.367828 -0.485902 -1.446258 8 1 0 -0.851795 -1.928168 0.680826 9 1 0 -0.400208 -0.435232 1.467854 10 1 0 0.871786 -1.547628 -1.078270 11 1 0 1.511174 -1.802697 0.517969 12 1 0 2.763056 0.009328 -0.637287 13 1 0 2.119394 2.206814 0.045288 14 1 0 0.482463 1.608658 0.574973 15 1 0 -2.961013 1.173104 -0.713737 16 1 0 -2.363505 1.019141 1.003518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6985278 2.3986351 1.8687534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9206036735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160153 A.U. after 8 cycles Convg = 0.5715D-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 0.000000379 -0.000005065 -0.000010567 2 6 0.000014547 -0.000010854 0.000027669 3 6 -0.000003536 0.000019828 -0.000007103 4 6 0.000007150 0.000000339 0.000015249 5 6 -0.000003728 -0.000008138 -0.000007553 6 6 -0.000001484 -0.000011003 0.000000557 7 1 -0.000002437 0.000005657 -0.000001889 8 1 -0.000001331 -0.000000323 -0.000002377 9 1 -0.000009750 0.000005417 -0.000007728 10 1 -0.000008502 -0.000008651 -0.000000493 11 1 -0.000006158 0.000003298 -0.000007870 12 1 0.000009548 0.000004401 -0.000002924 13 1 -0.000000566 -0.000001432 -0.000004166 14 1 0.000005326 -0.000003461 0.000003664 15 1 0.000000480 0.000004610 0.000001591 16 1 0.000000061 0.000005376 0.000003940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027669 RMS 0.000007886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018205 RMS 0.000005222 Search for a local minimum. Step number 8 out of a maximum of 78 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 2 3 4 5 6 7 8 DE= -1.11D-07 DEPred=-8.30D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 5.19D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00214 0.00234 0.00604 0.01707 0.02043 Eigenvalues --- 0.03203 0.03207 0.03239 0.03773 0.04451 Eigenvalues --- 0.04893 0.05466 0.05808 0.09249 0.10087 Eigenvalues --- 0.13118 0.13827 0.15908 0.15968 0.15999 Eigenvalues --- 0.16025 0.16065 0.16147 0.21307 0.22073 Eigenvalues --- 0.22889 0.28128 0.29141 0.31529 0.34610 Eigenvalues --- 0.35111 0.35143 0.35509 0.35606 0.36400 Eigenvalues --- 0.36497 0.36789 0.36861 0.37070 0.39290 Eigenvalues --- 0.63116 0.636841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.46140 -0.46190 -0.00049 0.00049 0.00050 Iteration 1 RMS(Cart)= 0.00085364 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85715 0.00000 0.00001 0.00002 0.00003 2.85717 R2 2.48747 0.00001 0.00000 0.00002 0.00001 2.48749 R3 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03491 R4 2.91604 0.00001 -0.00008 0.00003 -0.00005 2.91599 R5 2.05555 0.00000 0.00002 0.00000 0.00002 2.05557 R6 2.04856 0.00000 -0.00002 0.00000 -0.00002 2.04854 R7 2.85944 -0.00002 0.00008 -0.00008 -0.00001 2.85944 R8 2.05601 0.00001 0.00004 0.00001 0.00005 2.05606 R9 2.05513 0.00000 -0.00001 -0.00001 -0.00002 2.05511 R10 2.48659 -0.00001 0.00000 -0.00002 -0.00001 2.48657 R11 2.03552 0.00000 -0.00001 0.00001 0.00001 2.03553 R12 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R13 2.02343 0.00000 -0.00001 0.00002 0.00000 2.02343 R14 2.02811 0.00000 -0.00001 -0.00001 -0.00001 2.02810 R15 2.03153 0.00001 0.00001 0.00001 0.00002 2.03155 A1 2.18294 -0.00001 -0.00003 -0.00003 -0.00006 2.18288 A2 2.01226 0.00000 0.00003 0.00000 0.00003 2.01229 A3 2.08754 0.00001 0.00000 0.00003 0.00003 2.08757 A4 1.97798 -0.00001 0.00002 -0.00002 0.00000 1.97798 A5 1.88751 0.00000 -0.00005 0.00003 -0.00002 1.88749 A6 1.92698 0.00000 0.00002 -0.00004 -0.00001 1.92696 A7 1.87399 0.00000 -0.00005 0.00007 0.00002 1.87401 A8 1.92365 0.00000 0.00007 -0.00011 -0.00005 1.92360 A9 1.86942 0.00000 -0.00002 0.00008 0.00006 1.86948 A10 2.03062 -0.00001 0.00006 -0.00007 -0.00001 2.03060 A11 1.90019 0.00000 0.00003 -0.00001 0.00002 1.90021 A12 1.89431 0.00001 0.00002 0.00008 0.00010 1.89441 A13 1.89632 0.00000 -0.00003 -0.00001 -0.00004 1.89628 A14 1.88288 0.00000 -0.00002 -0.00003 -0.00005 1.88283 A15 1.85143 0.00000 -0.00008 0.00007 -0.00001 1.85142 A16 2.21909 -0.00001 0.00006 -0.00007 -0.00002 2.21908 A17 1.98947 0.00000 -0.00005 0.00000 -0.00005 1.98942 A18 2.07452 0.00001 0.00000 0.00008 0.00007 2.07459 A19 2.11241 0.00000 -0.00001 -0.00001 -0.00002 2.11240 A20 2.14084 0.00000 -0.00001 -0.00003 -0.00004 2.14080 A21 2.02979 0.00001 0.00001 0.00004 0.00006 2.02984 A22 2.12576 0.00000 0.00004 0.00000 0.00004 2.12580 A23 2.12773 0.00000 -0.00005 0.00001 -0.00005 2.12768 A24 2.02970 0.00000 0.00001 0.00000 0.00001 2.02971 D1 -2.42591 0.00000 -0.00043 -0.00016 -0.00060 -2.42651 D2 1.78180 0.00000 -0.00035 -0.00026 -0.00061 1.78119 D3 -0.25831 0.00000 -0.00031 -0.00036 -0.00067 -0.25898 D4 0.74814 0.00000 -0.00035 -0.00018 -0.00054 0.74761 D5 -1.32733 0.00000 -0.00027 -0.00028 -0.00055 -1.32788 D6 2.91575 -0.00001 -0.00023 -0.00038 -0.00060 2.91514 D7 -3.10927 0.00000 0.00004 0.00005 0.00009 -3.10918 D8 0.03152 0.00000 0.00006 0.00001 0.00007 0.03159 D9 -0.00144 0.00000 -0.00004 0.00007 0.00003 -0.00141 D10 3.13935 0.00000 -0.00003 0.00003 0.00001 3.13936 D11 1.22487 0.00000 0.00029 0.00043 0.00072 1.22559 D12 -0.92403 0.00000 0.00026 0.00051 0.00077 -0.92326 D13 -2.93195 0.00000 0.00033 0.00039 0.00072 -2.93123 D14 -2.97507 0.00000 0.00021 0.00050 0.00071 -2.97436 D15 1.15921 0.00000 0.00018 0.00058 0.00076 1.15997 D16 -0.84871 0.00000 0.00024 0.00047 0.00071 -0.84800 D17 -0.94454 0.00000 0.00019 0.00058 0.00077 -0.94377 D18 -3.09345 0.00001 0.00016 0.00066 0.00082 -3.09263 D19 1.18182 0.00000 0.00023 0.00054 0.00077 1.18260 D20 0.02099 0.00000 -0.00087 -0.00110 -0.00197 0.01902 D21 -3.13627 0.00000 -0.00086 -0.00090 -0.00176 -3.13803 D22 2.17190 -0.00001 -0.00082 -0.00117 -0.00199 2.16991 D23 -0.98535 -0.00001 -0.00080 -0.00098 -0.00178 -0.98714 D24 -2.11139 -0.00001 -0.00093 -0.00112 -0.00205 -2.11344 D25 1.01454 0.00000 -0.00091 -0.00093 -0.00184 1.01270 D26 3.12426 0.00000 0.00003 0.00021 0.00024 3.12451 D27 -0.03643 0.00000 0.00008 0.00017 0.00025 -0.03617 D28 -0.00099 0.00000 0.00002 0.00001 0.00003 -0.00096 D29 3.12151 0.00000 0.00007 -0.00003 0.00004 3.12155 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003029 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-3.696198D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740312 0.053894 -0.363491 2 6 0 -0.592767 1.032913 -0.466721 3 6 0 -0.722595 2.003062 -1.659634 4 6 0 -1.810977 3.049427 -1.558819 5 6 0 -2.644712 3.234732 -0.557830 6 6 0 -2.325613 -0.309825 0.758040 7 1 0 -2.058744 -0.381698 -1.295381 8 1 0 0.324705 0.465810 -0.607645 9 1 0 -0.485541 1.588473 0.457942 10 1 0 -0.878812 1.424976 -2.568036 11 1 0 0.225665 2.519197 -1.790419 12 1 0 -1.870036 3.703457 -2.412647 13 1 0 -3.373756 4.022499 -0.583324 14 1 0 -2.651432 2.610030 0.311776 15 1 0 -3.118664 -1.032762 0.773462 16 1 0 -2.035889 0.099592 1.708919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511950 0.000000 3 C 2.552448 1.543077 0.000000 4 C 3.225991 2.596737 1.513149 0.000000 5 C 3.312617 3.011110 2.534860 1.315839 0.000000 6 C 1.316321 2.511123 3.710022 4.113059 3.794367 7 H 1.076828 2.199293 2.757726 3.450131 3.737098 8 H 2.119806 1.087759 2.136974 3.484386 4.060399 9 H 2.145725 1.084041 2.170762 2.821080 2.898961 10 H 2.735337 2.156632 1.088018 2.127509 3.230256 11 H 3.461056 2.151988 1.087519 2.117237 3.204735 12 H 4.187502 3.542576 2.185175 1.077156 2.064018 13 H 4.297242 4.084742 3.502174 2.083444 1.073654 14 H 2.796419 2.707666 2.824054 2.097275 1.070753 15 H 2.091253 3.490734 4.569172 4.879943 4.495384 16 H 2.093881 2.772561 4.085962 4.407973 3.916365 6 7 8 9 10 6 C 0.000000 7 H 2.071937 0.000000 8 H 3.080729 2.621465 0.000000 9 H 2.660725 3.070941 1.747097 0.000000 10 H 4.020641 2.505187 2.492305 3.055804 0.000000 11 H 4.583343 3.725424 2.371742 2.535190 1.738355 12 H 5.134903 4.239385 4.307815 3.824952 2.489608 13 H 4.654770 4.651154 5.131202 3.917971 4.112293 14 H 2.971676 3.447415 3.781588 2.399172 3.583275 15 H 1.073223 2.414006 4.001246 3.728775 4.714131 16 H 1.075050 3.042693 3.327610 2.487024 4.624696 11 12 13 14 15 11 H 0.000000 12 H 2.486282 0.000000 13 H 4.083237 2.389431 0.000000 14 H 3.564431 3.037868 1.821545 0.000000 15 H 5.511302 5.843127 5.240382 3.701540 0.000000 16 H 4.818141 5.477467 4.736398 2.938231 1.824749 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 -1.412237 -0.198599 -0.409406 2 6 0 -0.455892 -0.930257 0.504963 3 6 0 0.957051 -1.093883 -0.093290 4 6 0 1.786873 0.166033 -0.210018 5 6 0 1.443217 1.380929 0.160600 6 6 0 -2.286218 0.706221 -0.021899 7 1 0 -1.367567 -0.485343 -1.446392 8 1 0 -0.851739 -1.928076 0.680701 9 1 0 -0.399986 -0.435128 1.467703 10 1 0 0.871671 -1.546802 -1.078865 11 1 0 1.511060 -1.803185 0.517170 12 1 0 2.764020 0.008932 -0.635185 13 1 0 2.119524 2.206816 0.045486 14 1 0 0.481793 1.608947 0.573135 15 1 0 -2.961482 1.172823 -0.713352 16 1 0 -2.364054 1.018352 1.003892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998354 2.3982867 1.8685461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9198442041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160196 A.U. after 7 cycles Convg = 0.7899D-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 0.000001534 -0.000009270 0.000002163 2 6 0.000014943 -0.000021217 0.000017356 3 6 -0.000006465 0.000028890 -0.000028736 4 6 0.000008032 -0.000010779 0.000001544 5 6 -0.000005487 0.000000164 -0.000002048 6 6 0.000006676 -0.000001149 0.000002312 7 1 -0.000001792 0.000004084 -0.000001390 8 1 -0.000007860 0.000002707 0.000000641 9 1 -0.000002952 0.000004690 -0.000002327 10 1 -0.000001033 -0.000001012 0.000007983 11 1 0.000000999 -0.000002284 0.000000624 12 1 -0.000000170 0.000003083 0.000000720 13 1 0.000000712 -0.000000297 0.000000705 14 1 0.000000534 -0.000000789 0.000001676 15 1 -0.000004262 0.000002602 -0.000000768 16 1 -0.000003408 0.000000578 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028890 RMS 0.000008280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024471 RMS 0.000004129 Search for a local minimum. Step number 9 out of a maximum of 78 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 2 3 4 5 6 7 8 9 DE= -4.29D-08 DEPred=-3.70D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.39D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00185 0.00227 0.00604 0.01710 0.02039 Eigenvalues --- 0.03204 0.03217 0.03248 0.03788 0.04447 Eigenvalues --- 0.04909 0.05435 0.05669 0.09149 0.10259 Eigenvalues --- 0.13192 0.13821 0.15959 0.15995 0.16023 Eigenvalues --- 0.16050 0.16110 0.16206 0.21454 0.22187 Eigenvalues --- 0.22696 0.27734 0.29715 0.31795 0.33535 Eigenvalues --- 0.35105 0.35180 0.35582 0.36049 0.36383 Eigenvalues --- 0.36576 0.36805 0.36885 0.37103 0.38256 Eigenvalues --- 0.63087 0.637141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.25661 -0.28175 -0.01719 0.03756 0.00477 Iteration 1 RMS(Cart)= 0.00025984 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85717 0.00000 0.00001 0.00001 0.00002 2.85719 R2 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R3 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R4 2.91599 0.00002 0.00003 0.00006 0.00009 2.91609 R5 2.05557 -0.00001 -0.00001 -0.00002 -0.00002 2.05554 R6 2.04854 0.00000 -0.00001 0.00001 0.00000 2.04854 R7 2.85944 -0.00001 -0.00002 0.00001 -0.00001 2.85942 R8 2.05606 -0.00001 0.00001 -0.00002 -0.00001 2.05604 R9 2.05511 0.00000 -0.00001 0.00000 -0.00001 2.05511 R10 2.48657 0.00000 -0.00001 0.00001 0.00001 2.48658 R11 2.03553 0.00000 0.00001 0.00000 0.00000 2.03553 R12 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R13 2.02343 0.00000 0.00001 -0.00001 0.00000 2.02343 R14 2.02810 0.00000 -0.00001 0.00001 0.00000 2.02810 R15 2.03155 0.00000 0.00001 -0.00001 0.00000 2.03155 A1 2.18288 0.00000 -0.00002 0.00002 0.00001 2.18289 A2 2.01229 0.00000 0.00001 -0.00002 -0.00001 2.01228 A3 2.08757 0.00000 0.00001 -0.00001 0.00001 2.08758 A4 1.97798 0.00000 -0.00004 0.00003 -0.00002 1.97797 A5 1.88749 0.00000 0.00002 -0.00002 0.00000 1.88749 A6 1.92696 0.00000 0.00001 -0.00001 0.00001 1.92697 A7 1.87401 0.00000 -0.00001 0.00003 0.00002 1.87403 A8 1.92360 0.00000 -0.00002 -0.00003 -0.00005 1.92355 A9 1.86948 0.00000 0.00004 0.00000 0.00004 1.86952 A10 2.03060 -0.00001 -0.00002 0.00002 -0.00001 2.03059 A11 1.90021 0.00000 -0.00001 -0.00003 -0.00004 1.90017 A12 1.89441 0.00000 0.00002 -0.00002 0.00000 1.89441 A13 1.89628 0.00000 0.00001 -0.00001 0.00000 1.89628 A14 1.88283 0.00001 0.00000 0.00004 0.00004 1.88287 A15 1.85142 0.00000 0.00001 0.00000 0.00001 1.85143 A16 2.21908 0.00000 0.00000 0.00002 0.00002 2.21910 A17 1.98942 0.00000 -0.00002 0.00002 0.00000 1.98942 A18 2.07459 0.00000 0.00002 -0.00004 -0.00002 2.07457 A19 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A20 2.14080 0.00000 -0.00001 0.00000 0.00000 2.14079 A21 2.02984 0.00000 0.00001 -0.00001 0.00000 2.02985 A22 2.12580 0.00000 0.00002 -0.00002 0.00000 2.12579 A23 2.12768 0.00000 -0.00002 0.00003 0.00001 2.12769 A24 2.02971 0.00000 0.00000 -0.00001 -0.00001 2.02970 D1 -2.42651 0.00000 -0.00014 0.00013 -0.00001 -2.42652 D2 1.78119 0.00000 -0.00012 0.00009 -0.00003 1.78116 D3 -0.25898 0.00000 -0.00019 0.00010 -0.00009 -0.25906 D4 0.74761 0.00000 -0.00024 0.00010 -0.00014 0.74747 D5 -1.32788 0.00000 -0.00022 0.00006 -0.00016 -1.32803 D6 2.91514 0.00000 -0.00029 0.00007 -0.00021 2.91493 D7 -3.10918 -0.00001 -0.00011 -0.00004 -0.00015 -3.10933 D8 0.03159 0.00000 0.00000 -0.00004 -0.00003 0.03156 D9 -0.00141 0.00000 -0.00001 -0.00001 -0.00002 -0.00143 D10 3.13936 0.00000 0.00010 0.00000 0.00010 3.13945 D11 1.22559 0.00000 0.00011 -0.00004 0.00007 1.22566 D12 -0.92326 0.00000 0.00012 -0.00001 0.00011 -0.92315 D13 -2.93123 0.00000 0.00011 0.00001 0.00012 -2.93111 D14 -2.97436 0.00000 0.00011 -0.00003 0.00008 -2.97428 D15 1.15997 0.00000 0.00012 0.00000 0.00012 1.16009 D16 -0.84800 0.00000 0.00011 0.00002 0.00013 -0.84787 D17 -0.94377 0.00000 0.00014 -0.00002 0.00012 -0.94366 D18 -3.09263 0.00000 0.00015 0.00000 0.00016 -3.09247 D19 1.18260 0.00000 0.00014 0.00002 0.00016 1.18276 D20 0.01902 0.00000 -0.00034 -0.00022 -0.00056 0.01846 D21 -3.13803 0.00000 -0.00030 -0.00024 -0.00054 -3.13857 D22 2.16991 0.00000 -0.00036 -0.00025 -0.00062 2.16930 D23 -0.98714 0.00000 -0.00033 -0.00027 -0.00060 -0.98773 D24 -2.11344 0.00000 -0.00035 -0.00024 -0.00058 -2.11402 D25 1.01270 0.00000 -0.00031 -0.00025 -0.00056 1.01213 D26 3.12451 0.00000 0.00004 -0.00004 0.00001 3.12452 D27 -0.03617 0.00000 0.00005 0.00001 0.00006 -0.03612 D28 -0.00096 0.00000 0.00001 -0.00002 -0.00001 -0.00097 D29 3.12155 0.00000 0.00001 0.00002 0.00004 3.12158 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-5.363400D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5431 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(2,9) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5131 -DE/DX = 0.0 ! ! R8 R(3,10) 1.088 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0772 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0737 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0708 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(6,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.0697 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.2955 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.609 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3301 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.1452 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.4068 -DE/DX = 0.0 ! ! A7 A(3,2,8) 107.3727 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.2141 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.1135 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.3449 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.8738 -DE/DX = 0.0 ! ! A12 A(2,3,11) 108.5416 -DE/DX = 0.0 ! ! A13 A(4,3,10) 108.6489 -DE/DX = 0.0 ! ! A14 A(4,3,11) 107.8784 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.0783 -DE/DX = 0.0 ! ! A16 A(3,4,5) 127.1437 -DE/DX = 0.0 ! ! A17 A(3,4,12) 113.9852 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.8654 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.0314 -DE/DX = 0.0 ! ! A20 A(4,5,14) 122.6587 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.3015 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.7991 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.9073 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2936 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -139.0288 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 102.0547 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -14.8382 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 42.8348 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -76.0817 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 167.0254 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -178.1428 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 1.81 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -0.0808 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 179.872 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 70.2213 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -52.899 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -167.9469 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -170.4184 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 66.4613 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -48.5866 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -54.0741 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -177.1944 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 67.7577 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 1.0898 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) -179.7958 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 124.327 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -56.5587 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) -121.0911 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 58.0232 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) 179.0211 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) -2.0725 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) -0.0549 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) 178.8515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740312 0.053894 -0.363491 2 6 0 -0.592767 1.032913 -0.466721 3 6 0 -0.722595 2.003062 -1.659634 4 6 0 -1.810977 3.049427 -1.558819 5 6 0 -2.644712 3.234732 -0.557830 6 6 0 -2.325613 -0.309825 0.758040 7 1 0 -2.058744 -0.381698 -1.295381 8 1 0 0.324705 0.465810 -0.607645 9 1 0 -0.485541 1.588473 0.457942 10 1 0 -0.878812 1.424976 -2.568036 11 1 0 0.225665 2.519197 -1.790419 12 1 0 -1.870036 3.703457 -2.412647 13 1 0 -3.373756 4.022499 -0.583324 14 1 0 -2.651432 2.610030 0.311776 15 1 0 -3.118664 -1.032762 0.773462 16 1 0 -2.035889 0.099592 1.708919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511950 0.000000 3 C 2.552448 1.543077 0.000000 4 C 3.225991 2.596737 1.513149 0.000000 5 C 3.312617 3.011110 2.534860 1.315839 0.000000 6 C 1.316321 2.511123 3.710022 4.113059 3.794367 7 H 1.076828 2.199293 2.757726 3.450131 3.737098 8 H 2.119806 1.087759 2.136974 3.484386 4.060399 9 H 2.145725 1.084041 2.170762 2.821080 2.898961 10 H 2.735337 2.156632 1.088018 2.127509 3.230256 11 H 3.461056 2.151988 1.087519 2.117237 3.204735 12 H 4.187502 3.542576 2.185175 1.077156 2.064018 13 H 4.297242 4.084742 3.502174 2.083444 1.073654 14 H 2.796419 2.707666 2.824054 2.097275 1.070753 15 H 2.091253 3.490734 4.569172 4.879943 4.495384 16 H 2.093881 2.772561 4.085962 4.407973 3.916365 6 7 8 9 10 6 C 0.000000 7 H 2.071937 0.000000 8 H 3.080729 2.621465 0.000000 9 H 2.660725 3.070941 1.747097 0.000000 10 H 4.020641 2.505187 2.492305 3.055804 0.000000 11 H 4.583343 3.725424 2.371742 2.535190 1.738355 12 H 5.134903 4.239385 4.307815 3.824952 2.489608 13 H 4.654770 4.651154 5.131202 3.917971 4.112293 14 H 2.971676 3.447415 3.781588 2.399172 3.583275 15 H 1.073223 2.414006 4.001246 3.728775 4.714131 16 H 1.075050 3.042693 3.327610 2.487024 4.624696 11 12 13 14 15 11 H 0.000000 12 H 2.486282 0.000000 13 H 4.083237 2.389431 0.000000 14 H 3.564431 3.037868 1.821545 0.000000 15 H 5.511302 5.843127 5.240382 3.701540 0.000000 16 H 4.818141 5.477467 4.736398 2.938231 1.824749 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 -1.412237 -0.198599 -0.409406 2 6 0 -0.455892 -0.930257 0.504963 3 6 0 0.957051 -1.093883 -0.093290 4 6 0 1.786873 0.166033 -0.210018 5 6 0 1.443217 1.380929 0.160600 6 6 0 -2.286218 0.706221 -0.021899 7 1 0 -1.367567 -0.485343 -1.446392 8 1 0 -0.851739 -1.928076 0.680701 9 1 0 -0.399986 -0.435128 1.467703 10 1 0 0.871671 -1.546802 -1.078865 11 1 0 1.511060 -1.803185 0.517170 12 1 0 2.764020 0.008932 -0.635185 13 1 0 2.119524 2.206816 0.045486 14 1 0 0.481793 1.608947 0.573135 15 1 0 -2.961482 1.172823 -0.713352 16 1 0 -2.364054 1.018352 1.003892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998354 2.3982867 1.8685461 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09935 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48578 -0.47726 Alpha occ. eigenvalues -- -0.46969 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18785 0.19986 0.27425 0.29062 0.30543 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39141 0.39762 0.42514 0.50951 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61772 0.87420 0.88868 0.92698 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02559 1.02893 1.05966 Alpha virt. eigenvalues -- 1.08894 1.09457 1.11625 1.12304 1.14123 Alpha virt. eigenvalues -- 1.20393 1.23744 1.29958 1.34393 1.34918 Alpha virt. eigenvalues -- 1.37245 1.37802 1.39578 1.41212 1.43923 Alpha virt. eigenvalues -- 1.45565 1.48262 1.57862 1.63412 1.67192 Alpha virt. eigenvalues -- 1.73037 1.77552 2.02164 2.05145 2.26906 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271381 0.264608 -0.084703 0.004359 -0.003289 0.546565 2 C 0.264608 5.445828 0.254124 -0.071127 -0.002010 -0.079097 3 C -0.084703 0.254124 5.439375 0.263893 -0.069265 0.001827 4 C 0.004359 -0.071127 0.263893 5.253988 0.547562 0.000093 5 C -0.003289 -0.002010 -0.069265 0.547562 5.207931 -0.001600 6 C 0.546565 -0.079097 0.001827 0.000093 -0.001600 5.197719 7 H 0.398271 -0.040463 -0.000976 0.000289 -0.000007 -0.039814 8 H -0.050416 0.388922 -0.046794 0.003430 -0.000061 -0.000595 9 H -0.049046 0.390948 -0.039259 -0.001169 0.001615 0.001949 10 H -0.002434 -0.043155 0.382870 -0.049249 0.001098 0.000102 11 H 0.003671 -0.040389 0.388650 -0.050231 0.000783 -0.000045 12 H -0.000058 0.002197 -0.042547 0.404301 -0.045003 0.000000 13 H 0.000031 -0.000003 0.002569 -0.052783 0.396976 0.000015 14 H 0.001548 -0.001656 -0.003630 -0.048627 0.394875 0.002507 15 H -0.050905 0.002574 -0.000067 0.000000 0.000009 0.396763 16 H -0.055825 -0.001588 0.000025 -0.000004 -0.000025 0.400341 7 8 9 10 11 12 1 C 0.398271 -0.050416 -0.049046 -0.002434 0.003671 -0.000058 2 C -0.040463 0.388922 0.390948 -0.043155 -0.040389 0.002197 3 C -0.000976 -0.046794 -0.039259 0.382870 0.388650 -0.042547 4 C 0.000289 0.003430 -0.001169 -0.049249 -0.050231 0.404301 5 C -0.000007 -0.000061 0.001615 0.001098 0.000783 -0.045003 6 C -0.039814 -0.000595 0.001949 0.000102 -0.000045 0.000000 7 H 0.456242 0.000518 0.002112 0.002456 -0.000016 -0.000009 8 H 0.000518 0.501128 -0.023222 -0.000901 -0.002448 -0.000030 9 H 0.002112 -0.023222 0.491476 0.003138 -0.001615 0.000004 10 H 0.002456 -0.000901 0.003138 0.519211 -0.029127 -0.000603 11 H -0.000016 -0.002448 -0.001615 -0.029127 0.507678 -0.000551 12 H -0.000009 -0.000030 0.000004 -0.000603 -0.000551 0.466370 13 H 0.000000 0.000000 -0.000025 -0.000053 -0.000055 -0.002799 14 H 0.000087 0.000124 0.000412 0.000062 0.000054 0.002184 15 H -0.002193 -0.000071 0.000043 0.000000 0.000000 0.000000 16 H 0.002297 0.000127 0.002022 0.000003 0.000000 0.000000 13 14 15 16 1 C 0.000031 0.001548 -0.050905 -0.055825 2 C -0.000003 -0.001656 0.002574 -0.001588 3 C 0.002569 -0.003630 -0.000067 0.000025 4 C -0.052783 -0.048627 0.000000 -0.000004 5 C 0.396976 0.394875 0.000009 -0.000025 6 C 0.000015 0.002507 0.396763 0.400341 7 H 0.000000 0.000087 -0.002193 0.002297 8 H 0.000000 0.000124 -0.000071 0.000127 9 H -0.000025 0.000412 0.000043 0.002022 10 H -0.000053 0.000062 0.000000 0.000003 11 H -0.000055 0.000054 0.000000 0.000000 12 H -0.002799 0.002184 0.000000 0.000000 13 H 0.469744 -0.021077 0.000000 0.000000 14 H -0.021077 0.450801 0.000011 0.000276 15 H 0.000000 0.000011 0.465349 -0.021718 16 H 0.000000 0.000276 -0.021718 0.472057 Mulliken atomic charges: 1 1 C -0.193756 2 C -0.469713 3 C -0.446092 4 C -0.204725 5 C -0.429589 6 C -0.426729 7 H 0.221205 8 H 0.230287 9 H 0.220618 10 H 0.216581 11 H 0.223640 12 H 0.216545 13 H 0.207461 14 H 0.222051 15 H 0.210202 16 H 0.202013 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027449 2 C -0.018808 3 C -0.005871 4 C 0.011820 5 C -0.000077 6 C -0.014514 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5199 Z= -0.0290 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0988 YY= -37.8973 ZZ= -38.9852 XY= -1.4892 XZ= -0.7034 YZ= 0.9625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4384 YY= 0.7631 ZZ= -0.3247 XY= -1.4892 XZ= -0.7034 YZ= 0.9625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2885 YYY= 0.1507 ZZZ= -0.6323 XYY= 1.6976 XXY= 5.1653 XXZ= -4.5815 XZZ= -4.2985 YZZ= -1.6712 YYZ= 1.5574 XYZ= -0.5766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4782 YYYY= -260.9132 ZZZZ= -88.6555 XXXY= -16.2456 XXXZ= -5.1161 YYYX= 5.9790 YYYZ= 0.4091 ZZZX= -0.1256 ZZZY= 3.3095 XXYY= -137.9782 XXZZ= -116.5497 YYZZ= -60.3644 XXYZ= -2.5650 YYXZ= 0.1658 ZZXY= -5.1079 N-N= 2.209198442041D+02 E-N=-9.800688142522D+02 KE= 2.312719287596D+02 1|1|UNPC-CH-LAPTOP-19|FOpt|RHF|3-21G|C6H10|PB307|23-Mar-2010|0||# opt hf/3-21g geom=connectivity||[No Title]||0,1|C,-1.7403116936,0.05389417 87,-0.3634911335|C,-0.5927673168,1.0329129415,-0.466720868|C,-0.722594 8647,2.0030619878,-1.6596342373|C,-1.8109774682,3.0494265718,-1.558819 4845|C,-2.6447115613,3.2347317378,-0.5578296913|C,-2.3256132014,-0.309 8245291,0.7580404694|H,-2.0587439377,-0.3816979333,-1.2953808116|H,0.3 247047685,0.4658103683,-0.6076454523|H,-0.4855411129,1.5884731368,0.45 79418363|H,-0.878811765,1.4249756215,-2.5680364738|H,0.2256650085,2.51 91974414,-1.7904194344|H,-1.870036082,3.7034566425,-2.4126467653|H,-3. 373755776,4.0224989266,-0.5833240408|H,-2.6514321194,2.6100299303,0.31 17764174|H,-3.1186644762,-1.0327622815,0.773461945|H,-2.0358886918,0.0 995919988,1.7089187848||Version=IA32W-G09RevA.02|State=1-A|HF=-231.689 1602|RMSD=7.899e-009|RMSF=8.280e-006|Dipole=0.1676544,-0.0184734,-0.12 66992|Quadrupole=-0.2696972,-0.9917681,1.2614653,0.2346806,-0.9265926, -0.1310139|PG=C01 [X(C6H10)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 20:37:09 2010.