Entering Link 1 = C:\G09W\l1.exe PID= 2376. 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 10-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\1_5_hexadiene_opt_1_anit.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; ------------------------ 1,5-hexadiene opt 1 anti ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.28245 0.04561 -1.07356 H 0.0839 -0.61582 -1.84454 H -1.3044 0.00623 -0.75423 C 0.56212 0.93529 -0.51447 H 1.55693 1.01941 -0.89279 C 0.09231 1.83005 0.65865 H -0.40972 2.69722 0.2746 H -0.57757 1.28095 1.28432 C 1.30319 2.26862 1.45134 H 1.94291 2.85166 0.82748 H 1.83937 1.40567 1.79484 C 0.84099 3.09027 2.67137 H -0.07172 3.65929 2.65132 C 1.62016 3.06868 3.80226 H 1.29057 3.58229 4.6887 H 2.55572 2.53093 3.78739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 estimate D2E/DX2 ! ! R2 R(1,3) 1.0714 estimate D2E/DX2 ! ! R3 R(1,4) 1.3481 estimate D2E/DX2 ! ! R4 R(4,5) 1.0676 estimate D2E/DX2 ! ! R5 R(4,6) 1.5484 estimate D2E/DX2 ! ! R6 R(6,7) 1.0731 estimate D2E/DX2 ! ! R7 R(6,8) 1.0685 estimate D2E/DX2 ! ! R8 R(6,9) 1.5123 estimate D2E/DX2 ! ! R9 R(9,10) 1.0669 estimate D2E/DX2 ! ! R10 R(9,11) 1.0725 estimate D2E/DX2 ! ! R11 R(9,12) 1.5418 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3735 estimate D2E/DX2 ! ! R14 R(14,15) 1.0762 estimate D2E/DX2 ! ! R15 R(14,16) 1.0792 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.9227 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.1946 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8818 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.2613 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.3629 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.3751 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.7416 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6881 estimate D2E/DX2 ! ! A9 A(4,6,9) 108.7699 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.3623 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.1381 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.126 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3945 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.5638 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.2258 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.1006 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.561 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.9794 estimate D2E/DX2 ! ! A19 A(9,12,13) 121.4319 estimate D2E/DX2 ! ! A20 A(9,12,14) 118.2352 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.3291 estimate D2E/DX2 ! ! A22 A(12,14,15) 119.799 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.2268 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.9737 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 4.4666 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -175.8358 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -175.2002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 4.4974 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -84.4207 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 35.7464 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 156.2491 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 95.2735 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -144.5594 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -24.0567 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 62.2386 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.3175 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.6236 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -57.4677 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.0239 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 63.6701 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -177.5294 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.9145 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -56.3916 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -28.5886 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.7035 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 91.8374 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -88.8705 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -148.256 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 31.0361 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -176.1538 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 3.624 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 3.1464 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -177.0758 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 -0.282453 0.045608 -1.073565 2 1 0 0.083896 -0.615823 -1.844535 3 1 0 -1.304395 0.006226 -0.754225 4 6 0 0.562125 0.935288 -0.514469 5 1 0 1.556933 1.019414 -0.892788 6 6 0 0.092311 1.830050 0.658647 7 1 0 -0.409724 2.697219 0.274599 8 1 0 -0.577571 1.280951 1.284320 9 6 0 1.303191 2.268618 1.451339 10 1 0 1.942906 2.851659 0.827483 11 1 0 1.839369 1.405672 1.794843 12 6 0 0.840993 3.090267 2.671367 13 1 0 -0.071722 3.659290 2.651325 14 6 0 1.620158 3.068680 3.802260 15 1 0 1.290573 3.582294 4.688698 16 1 0 2.555721 2.530929 3.787390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079860 0.000000 3 H 1.071398 1.871650 0.000000 4 C 1.348121 2.098506 2.098699 0.000000 5 H 2.089096 2.397845 3.038577 1.067636 0.000000 6 C 2.515003 3.499756 2.696911 1.548394 2.282368 7 H 2.977379 3.963665 3.016680 2.161369 2.836470 8 H 2.678206 3.718202 2.511745 2.157320 3.060116 9 C 3.719029 4.546368 4.096637 2.488242 2.668300 10 H 4.054643 4.755947 4.598179 2.716591 2.542721 11 H 3.818333 4.518097 4.282459 2.680585 2.729895 12 C 4.955461 5.890812 5.084160 3.856326 4.183802 13 H 5.194026 6.205929 5.144135 4.224238 4.709798 14 C 6.044217 6.915343 6.220385 4.930005 5.123180 15 H 6.941630 7.858969 7.010530 5.883045 6.147544 16 H 6.153124 6.908730 6.473090 5.002648 5.018598 6 7 8 9 10 6 C 0.000000 7 H 1.073086 0.000000 8 H 1.068512 1.747434 0.000000 9 C 1.512261 2.121909 2.130880 0.000000 10 H 2.120588 2.421653 3.004768 1.066943 0.000000 11 H 2.126794 3.006270 2.473417 1.072454 1.742809 12 C 2.489922 2.731900 2.685116 1.541818 2.161262 13 H 2.709942 2.586243 2.789459 2.294411 2.835030 14 C 3.708210 4.086906 3.790252 2.503478 3.000094 15 H 4.554942 4.812343 4.513971 3.493766 3.983510 16 H 4.043347 4.600133 4.200634 2.663601 3.039648 11 12 13 14 15 11 H 0.000000 12 C 2.145439 0.000000 13 H 3.076463 1.075750 0.000000 14 C 2.615985 1.373493 2.129772 0.000000 15 H 3.662412 2.124580 2.452074 1.076196 0.000000 16 H 2.397834 2.121004 3.076898 1.079202 1.875720 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 3.025080 0.110656 -0.356642 2 1 0 3.893081 -0.528683 -0.419234 3 1 0 3.063055 1.125550 -0.697879 4 6 0 1.883193 -0.380080 0.165568 5 1 0 1.877518 -1.366890 0.573024 6 6 0 0.596132 0.480602 0.180565 7 1 0 0.598379 1.121045 1.041578 8 1 0 0.551782 1.077325 -0.704688 9 6 0 -0.602958 -0.438307 0.249296 10 1 0 -0.569367 -0.997289 1.157469 11 1 0 -0.583674 -1.116594 -0.581193 12 6 0 -1.892604 0.403770 0.179139 13 1 0 -1.921441 1.416814 0.539899 14 6 0 -3.012691 -0.167922 -0.373179 15 1 0 -3.908490 0.416647 -0.491589 16 1 0 -2.977760 -1.200239 -0.685873 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1048971 1.3267554 1.2905171 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 211.3577674404 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) = -231.674973208 A.U. after 12 cycles Convg = 0.5246D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.18080 -11.17598 -11.16444 -11.16425 -11.16400 Alpha occ. eigenvalues -- -11.15984 -1.09696 -1.03952 -0.97276 -0.85124 Alpha occ. eigenvalues -- -0.77364 -0.75046 -0.65155 -0.62321 -0.61924 Alpha occ. eigenvalues -- -0.58516 -0.55562 -0.51336 -0.50482 -0.49773 Alpha occ. eigenvalues -- -0.45520 -0.35532 -0.34779 Alpha virt. eigenvalues -- 0.16567 0.18948 0.29030 0.29568 0.30096 Alpha virt. eigenvalues -- 0.31004 0.31345 0.35003 0.35788 0.37423 Alpha virt. eigenvalues -- 0.39114 0.41165 0.46164 0.47031 0.51351 Alpha virt. eigenvalues -- 0.57093 0.58029 0.89178 0.89992 0.94427 Alpha virt. eigenvalues -- 0.97198 0.99127 1.00124 1.01579 1.04904 Alpha virt. eigenvalues -- 1.06079 1.08774 1.10258 1.10603 1.15957 Alpha virt. eigenvalues -- 1.18025 1.19974 1.29676 1.32832 1.34544 Alpha virt. eigenvalues -- 1.37212 1.38832 1.39614 1.42703 1.44695 Alpha virt. eigenvalues -- 1.44996 1.52517 1.56649 1.62330 1.67114 Alpha virt. eigenvalues -- 1.75058 1.76161 2.02775 2.04270 2.17048 Alpha virt. eigenvalues -- 2.59249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217753 0.394327 0.400782 0.537884 -0.041384 -0.083779 2 H 0.394327 0.466999 -0.017842 -0.053016 -0.001519 0.002672 3 H 0.400782 -0.017842 0.461433 -0.054941 0.002080 -0.001541 4 C 0.537884 -0.053016 -0.054941 5.280973 0.399612 0.279124 5 H -0.041384 -0.001519 0.002080 0.399612 0.447993 -0.032208 6 C -0.083779 0.002672 -0.001541 0.279124 -0.032208 5.466116 7 H -0.001235 -0.000054 0.000394 -0.044572 0.001287 0.384969 8 H -0.000837 0.000040 0.001255 -0.042161 0.001593 0.391633 9 C 0.003198 -0.000080 0.000010 -0.084205 -0.002529 0.225890 10 H 0.000051 0.000001 0.000001 -0.001173 0.001667 -0.049607 11 H 0.000169 -0.000004 0.000006 -0.000377 0.000672 -0.046710 12 C -0.000078 0.000000 0.000000 0.005123 0.000037 -0.085404 13 H 0.000000 0.000000 0.000000 0.000016 0.000002 -0.002095 14 C 0.000001 0.000000 0.000000 -0.000085 -0.000001 0.003283 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000078 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 7 8 9 10 11 12 1 C -0.001235 -0.000837 0.003198 0.000051 0.000169 -0.000078 2 H -0.000054 0.000040 -0.000080 0.000001 -0.000004 0.000000 3 H 0.000394 0.001255 0.000010 0.000001 0.000006 0.000000 4 C -0.044572 -0.042161 -0.084205 -0.001173 -0.000377 0.005123 5 H 0.001287 0.001593 -0.002529 0.001667 0.000672 0.000037 6 C 0.384969 0.391633 0.225890 -0.049607 -0.046710 -0.085404 7 H 0.502673 -0.023082 -0.049813 -0.002527 0.003520 -0.001162 8 H -0.023082 0.480301 -0.045660 0.003457 -0.001432 0.000107 9 C -0.049813 -0.045660 5.466508 0.384955 0.392697 0.279157 10 H -0.002527 0.003457 0.384955 0.500217 -0.023473 -0.043790 11 H 0.003520 -0.001432 0.392697 -0.023473 0.484484 -0.044169 12 C -0.001162 0.000107 0.279157 -0.043790 -0.044169 5.286224 13 H 0.001608 0.000567 -0.031119 0.001097 0.001611 0.396538 14 C 0.000046 0.000216 -0.088349 -0.001105 -0.001149 0.538433 15 H 0.000001 -0.000004 0.002682 -0.000056 0.000079 -0.049910 16 H 0.000001 0.000008 -0.001495 0.000335 0.001458 -0.053697 13 14 15 16 1 C 0.000000 0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000016 -0.000085 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002095 0.003283 -0.000078 0.000033 7 H 0.001608 0.000046 0.000001 0.000001 8 H 0.000567 0.000216 -0.000004 0.000008 9 C -0.031119 -0.088349 0.002682 -0.001495 10 H 0.001097 -0.001105 -0.000056 0.000335 11 H 0.001611 -0.001149 0.000079 0.001458 12 C 0.396538 0.538433 -0.049910 -0.053697 13 H 0.443815 -0.036628 -0.001000 0.001806 14 C -0.036628 5.218765 0.391510 0.399118 15 H -0.001000 0.391510 0.465619 -0.018236 16 H 0.001806 0.399118 -0.018236 0.463224 Mulliken atomic charges: 1 1 C -0.426851 2 H 0.208474 3 H 0.208362 4 C -0.222201 5 H 0.222698 6 C -0.452299 7 H 0.227947 8 H 0.233997 9 C -0.451848 10 H 0.229949 11 H 0.232618 12 C -0.227410 13 H 0.223784 14 C -0.424055 15 H 0.209392 16 H 0.207444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010015 4 C 0.000496 6 C 0.009645 9 C 0.010719 12 C -0.003626 14 C -0.007219 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 936.6175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= 0.0192 Z= 0.1249 Tot= 0.1265 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7374 YY= -36.6024 ZZ= -41.3677 XY= -0.7386 XZ= 0.1179 YZ= -0.0310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5015 YY= 2.6334 ZZ= -2.1319 XY= -0.7386 XZ= 0.1179 YZ= -0.0310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3834 YYY= 0.0699 ZZZ= 1.9395 XYY= -0.0303 XXY= 0.0325 XXZ= -7.5760 XZZ= 0.1684 YZZ= 0.0522 YYZ= 0.4516 XYZ= -4.6013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.7553 YYYY= -106.7245 ZZZZ= -79.6058 XXXY= -21.2755 XXXZ= 2.2312 YYYX= -0.3542 YYYZ= 0.3374 ZZZX= -0.0724 ZZZY= -0.4305 XXYY= -191.2859 XXZZ= -219.5077 YYZZ= -29.0878 XXYZ= -0.3850 YYXZ= 0.1311 ZZXY= 2.3087 N-N= 2.113577674404D+02 E-N=-9.607557538020D+02 KE= 2.310960419413D+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 0.037350172 0.024926665 0.010329703 2 1 -0.009381728 0.002258128 0.000753690 3 1 -0.001150797 -0.007368496 -0.001127253 4 6 -0.052321964 -0.023434919 -0.005889415 5 1 0.006442013 0.002909519 0.003852029 6 6 0.021460089 -0.013098640 -0.030415385 7 1 -0.005881010 0.006504597 -0.003301406 8 1 -0.007509651 -0.005375064 0.004130805 9 6 -0.021973466 0.017794267 0.023050701 10 1 0.008689451 0.007910987 -0.007032077 11 1 0.005456980 -0.004279684 0.002811735 12 6 0.060206366 -0.012863352 0.051101582 13 1 0.000572474 -0.003166731 -0.003961215 14 6 -0.044661856 0.006219461 -0.050862298 15 1 0.007509547 -0.000861981 -0.000097063 16 1 -0.004806619 0.001925244 0.006655868 ------------------------------------------------------------------- Cartesian Forces: Max 0.060206366 RMS 0.020492835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060395385 RMS 0.010977155 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 --- 0.00230 0.00230 0.00604 0.01102 0.01234 Eigenvalues --- 0.02439 0.02439 0.02775 0.02775 0.04528 Eigenvalues --- 0.04587 0.05600 0.05608 0.08608 0.08674 Eigenvalues --- 0.12333 0.12389 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21962 0.21962 Eigenvalues --- 0.22000 0.22000 0.27788 0.28359 0.31124 Eigenvalues --- 0.36011 0.36091 0.36458 0.36513 0.36843 Eigenvalues --- 0.36922 0.37054 0.37419 0.37530 0.37619 Eigenvalues --- 0.50311 0.554231000.000001000.000001000.00000 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=-2.34416029D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.06269421 RMS(Int)= 0.00231395 Iteration 2 RMS(Cart)= 0.00280505 RMS(Int)= 0.00018795 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00018792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04064 -0.00510 0.00000 -0.01206 -0.01206 2.02858 R2 2.02465 0.00103 0.00000 0.00237 0.00237 2.02702 R3 2.54758 -0.03401 0.00000 -0.05334 -0.05334 2.49424 R4 2.01754 0.00487 0.00000 0.01106 0.01106 2.02860 R5 2.92604 -0.01137 0.00000 -0.03420 -0.03420 2.89184 R6 2.02784 0.00919 0.00000 0.02125 0.02125 2.04909 R7 2.01920 0.00989 0.00000 0.02253 0.02253 2.04173 R8 2.85776 0.02384 0.00000 0.06453 0.06453 2.92229 R9 2.01623 0.01364 0.00000 0.03094 0.03094 2.04717 R10 2.02664 0.00707 0.00000 0.01632 0.01632 2.04296 R11 2.91361 -0.00806 0.00000 -0.02378 -0.02378 2.88983 R12 2.03287 -0.00209 0.00000 -0.00487 -0.00487 2.02801 R13 2.59553 -0.06040 0.00000 -0.10393 -0.10393 2.49160 R14 2.03372 -0.00279 0.00000 -0.00652 -0.00652 2.02720 R15 2.03940 -0.00522 0.00000 -0.01230 -0.01230 2.02709 A1 2.11050 -0.00942 0.00000 -0.04654 -0.04655 2.06395 A2 2.08034 0.00592 0.00000 0.02926 0.02925 2.10958 A3 2.09233 0.00351 0.00000 0.01732 0.01731 2.10965 A4 2.08150 -0.00141 0.00000 0.00206 0.00206 2.08356 A5 2.10073 0.01479 0.00000 0.05506 0.05506 2.15579 A6 2.10094 -0.01339 0.00000 -0.05711 -0.05711 2.04383 A7 1.91535 -0.00479 0.00000 -0.01492 -0.01569 1.89966 A8 1.91442 -0.00556 0.00000 -0.02478 -0.02499 1.88942 A9 1.89839 0.01510 0.00000 0.06184 0.06167 1.96006 A10 1.90873 0.00109 0.00000 -0.01439 -0.01478 1.89395 A11 1.90482 -0.00238 0.00000 0.00198 0.00181 1.90663 A12 1.92206 -0.00343 0.00000 -0.00937 -0.00910 1.91297 A13 1.90929 -0.00270 0.00000 -0.00379 -0.00364 1.90566 A14 1.91225 -0.00264 0.00000 -0.00257 -0.00256 1.90969 A15 1.90635 0.01393 0.00000 0.05674 0.05663 1.96298 A16 1.90416 0.00113 0.00000 -0.01185 -0.01221 1.89196 A17 1.92965 -0.00520 0.00000 -0.02199 -0.02235 1.90730 A18 1.90205 -0.00456 0.00000 -0.01664 -0.01710 1.88495 A19 2.11939 -0.01572 0.00000 -0.06409 -0.06411 2.05528 A20 2.06359 0.02220 0.00000 0.08266 0.08265 2.14624 A21 2.10014 -0.00648 0.00000 -0.01845 -0.01847 2.08167 A22 2.09089 0.00461 0.00000 0.02279 0.02279 2.11368 A23 2.08090 0.00385 0.00000 0.01903 0.01903 2.09993 A24 2.11139 -0.00847 0.00000 -0.04181 -0.04181 2.06958 D1 0.07796 -0.00296 0.00000 -0.05277 -0.05278 0.02517 D2 -3.06891 -0.00292 0.00000 -0.05137 -0.05136 -3.12027 D3 -3.05782 -0.00345 0.00000 -0.06139 -0.06140 -3.11922 D4 0.07849 -0.00341 0.00000 -0.05999 -0.05998 0.01852 D5 -1.47342 0.00207 0.00000 -0.00162 -0.00186 -1.47528 D6 0.62389 -0.00304 0.00000 -0.04407 -0.04373 0.58016 D7 2.72706 -0.00130 0.00000 -0.03247 -0.03253 2.69453 D8 1.66284 0.00215 0.00000 -0.00003 -0.00029 1.66254 D9 -2.52304 -0.00296 0.00000 -0.04248 -0.04216 -2.56520 D10 -0.41987 -0.00122 0.00000 -0.03088 -0.03097 -0.45084 D11 1.08627 -0.00053 0.00000 -0.00612 -0.00611 1.08016 D12 -1.00038 0.00133 0.00000 0.01223 0.01246 -0.98792 D13 -3.08266 0.00007 0.00000 -0.00019 -0.00007 -3.08273 D14 -1.00300 -0.00228 0.00000 -0.02591 -0.02621 -1.02921 D15 -3.08965 -0.00042 0.00000 -0.00757 -0.00764 -3.09729 D16 1.11125 -0.00168 0.00000 -0.01998 -0.02017 1.09108 D17 -3.09847 -0.00003 0.00000 -0.00371 -0.00375 -3.10222 D18 1.09806 0.00183 0.00000 0.01463 0.01481 1.11288 D19 -0.98422 0.00057 0.00000 0.00222 0.00228 -0.98193 D20 -0.49896 -0.00101 0.00000 -0.03236 -0.03224 -0.53121 D21 2.63027 -0.00054 0.00000 -0.02101 -0.02102 2.60925 D22 1.60287 0.00131 0.00000 -0.01449 -0.01472 1.58815 D23 -1.55108 0.00178 0.00000 -0.00314 -0.00350 -1.55458 D24 -2.58756 -0.00336 0.00000 -0.05303 -0.05272 -2.64028 D25 0.54168 -0.00289 0.00000 -0.04169 -0.04151 0.50018 D26 -3.07446 -0.00270 0.00000 -0.05297 -0.05307 -3.12753 D27 0.06325 -0.00260 0.00000 -0.05103 -0.05112 0.01213 D28 0.05491 -0.00232 0.00000 -0.04210 -0.04201 0.01291 D29 -3.09056 -0.00221 0.00000 -0.04015 -0.04006 -3.13061 Item Value Threshold Converged? Maximum Force 0.060395 0.000450 NO RMS Force 0.010977 0.000300 NO Maximum Displacement 0.217259 0.001800 NO RMS Displacement 0.062008 0.001200 NO Predicted change in Energy=-1.266955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291301 0.036095 -1.097769 2 1 0 0.045790 -0.574421 -1.913856 3 1 0 -1.294433 -0.099335 -0.742840 4 6 0 0.508632 0.927793 -0.543600 5 1 0 1.501174 1.057881 -0.931303 6 6 0 0.100696 1.809929 0.638445 7 1 0 -0.423938 2.680600 0.261001 8 1 0 -0.576109 1.245967 1.263926 9 6 0 1.317447 2.270737 1.474242 10 1 0 1.971450 2.868742 0.851153 11 1 0 1.868190 1.405007 1.814759 12 6 0 0.908262 3.083857 2.703044 13 1 0 0.011673 3.670097 2.638590 14 6 0 1.604144 3.091129 3.822923 15 1 0 1.282399 3.662957 4.671615 16 1 0 2.508233 2.519305 3.902359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073480 0.000000 3 H 1.072655 1.842058 0.000000 4 C 1.319894 2.085299 2.084642 0.000000 5 H 2.069958 2.397491 3.031516 1.073488 0.000000 6 C 2.512884 3.493191 2.738544 1.530296 2.234060 7 H 2.976114 3.942817 3.081152 2.142288 2.785832 8 H 2.668802 3.714682 2.520503 2.131911 3.028120 9 C 3.767881 4.603394 4.165886 2.555262 2.700263 10 H 4.116094 4.817553 4.692152 2.802224 2.584092 11 H 3.875582 4.598027 4.336651 2.763691 2.792142 12 C 5.017368 5.953371 5.182538 3.917782 4.202928 13 H 5.220933 6.224296 5.229590 4.230075 4.667593 14 C 6.094190 6.983936 6.279093 4.994666 5.171786 15 H 6.994029 7.927988 7.078928 5.939554 6.182796 16 H 6.245398 7.033002 6.549460 5.128144 5.149196 6 7 8 9 10 6 C 0.000000 7 H 1.084330 0.000000 8 H 1.080437 1.757039 0.000000 9 C 1.546410 2.161564 2.163317 0.000000 10 H 2.160105 2.474179 3.048580 1.083314 0.000000 11 H 2.161414 3.048794 2.510639 1.081090 1.755483 12 C 2.556878 2.810862 2.766272 1.529233 2.146193 13 H 2.732898 2.611856 2.848087 2.240305 2.770889 14 C 3.747363 4.119337 3.834918 2.504305 3.002630 15 H 4.593102 4.830126 4.572553 3.487507 3.962511 16 H 4.117351 4.677940 4.253926 2.715789 3.117707 11 12 13 14 15 11 H 0.000000 12 C 2.128156 0.000000 13 H 3.042365 1.073175 0.000000 14 C 2.635422 1.318497 2.067321 0.000000 15 H 3.688240 2.085810 2.397495 1.072747 0.000000 16 H 2.451405 2.077735 3.025599 1.072692 1.844550 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 3.051738 0.111418 -0.349231 2 1 0 3.935267 -0.497961 -0.369073 3 1 0 3.109437 1.102821 -0.754668 4 6 0 1.923207 -0.348323 0.157895 5 1 0 1.897813 -1.336690 0.576061 6 6 0 0.622423 0.457011 0.192599 7 1 0 0.627447 1.092724 1.071016 8 1 0 0.589940 1.085534 -0.685608 9 6 0 -0.629051 -0.450717 0.227592 10 1 0 -0.609681 -1.049132 1.130418 11 1 0 -0.613795 -1.116852 -0.623753 12 6 0 -1.932103 0.348199 0.179203 13 1 0 -1.933011 1.329739 0.613117 14 6 0 -3.038193 -0.115573 -0.368443 15 1 0 -3.932617 0.476005 -0.397178 16 1 0 -3.058927 -1.098275 -0.798020 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9581722 1.2933634 1.2641016 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 211.1494628565 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) = -231.687177794 A.U. after 12 cycles Convg = 0.2581D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007571350 0.005155038 0.003004687 2 1 -0.003418237 -0.000024144 -0.000840634 3 1 -0.001232748 -0.003633266 -0.000882893 4 6 -0.007043736 -0.000553029 0.003538473 5 1 0.002264956 0.001577968 0.000544018 6 6 0.006736391 -0.004392965 -0.007384668 7 1 -0.000865850 0.001785679 0.001033789 8 1 -0.002687851 0.001143007 0.002285756 9 6 -0.007753558 0.004257066 0.006625535 10 1 0.001123828 0.000648141 -0.001991347 11 1 0.002584209 -0.001679570 -0.001811810 12 6 0.005892482 -0.004931408 -0.000950758 13 1 -0.002010307 0.000731151 -0.003178617 14 6 -0.005422981 0.000156277 -0.005976364 15 1 0.003215375 -0.000064821 0.001250250 16 1 0.001046678 -0.000175124 0.004734584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007753558 RMS 0.003665548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006317299 RMS 0.002195028 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-02 DEPred=-1.27D-02 R= 9.63D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.63D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00604 0.01129 0.01274 Eigenvalues --- 0.02439 0.02449 0.02773 0.02787 0.04170 Eigenvalues --- 0.04208 0.05477 0.05489 0.09210 0.09333 Eigenvalues --- 0.12720 0.12748 0.14766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.21147 0.22000 Eigenvalues --- 0.22009 0.23546 0.27296 0.28208 0.32323 Eigenvalues --- 0.36003 0.36178 0.36442 0.36502 0.36848 Eigenvalues --- 0.36892 0.37053 0.37341 0.37496 0.37675 Eigenvalues --- 0.53779 0.566581000.000001000.000001000.00000 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=-3.05351098D-03 EMin= 2.29388876D-03 Quartic linear search produced a step of 0.14676. Iteration 1 RMS(Cart)= 0.11474846 RMS(Int)= 0.00762656 Iteration 2 RMS(Cart)= 0.00937514 RMS(Int)= 0.00008156 Iteration 3 RMS(Cart)= 0.00004049 RMS(Int)= 0.00007569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 -0.00042 -0.00177 -0.00016 -0.00193 2.02666 R2 2.02702 0.00132 0.00035 0.00379 0.00413 2.03116 R3 2.49424 -0.00332 -0.00783 -0.00190 -0.00973 2.48451 R4 2.02860 0.00209 0.00162 0.00522 0.00684 2.03544 R5 2.89184 -0.00609 -0.00502 -0.02122 -0.02624 2.86560 R6 2.04909 0.00149 0.00312 0.00253 0.00565 2.05474 R7 2.04173 0.00241 0.00331 0.00511 0.00842 2.05015 R8 2.92229 -0.00206 0.00947 -0.01378 -0.00431 2.91798 R9 2.04717 0.00218 0.00454 0.00358 0.00812 2.05529 R10 2.04296 0.00209 0.00240 0.00482 0.00722 2.05018 R11 2.88983 -0.00632 -0.00349 -0.02267 -0.02616 2.86367 R12 2.02801 0.00227 -0.00071 0.00747 0.00676 2.03476 R13 2.49160 -0.00061 -0.01525 0.00821 -0.00704 2.48456 R14 2.02720 -0.00001 -0.00096 0.00059 -0.00036 2.02684 R15 2.02709 0.00133 -0.00181 0.00532 0.00352 2.03061 A1 2.06395 -0.00437 -0.00683 -0.02520 -0.03204 2.03191 A2 2.10958 0.00191 0.00429 0.00998 0.01427 2.12386 A3 2.10965 0.00247 0.00254 0.01523 0.01777 2.12741 A4 2.08356 0.00033 0.00030 0.00481 0.00508 2.08865 A5 2.15579 0.00316 0.00808 0.01034 0.01839 2.17417 A6 2.04383 -0.00350 -0.00838 -0.01521 -0.02362 2.02021 A7 1.89966 0.00108 -0.00230 0.00992 0.00747 1.90712 A8 1.88942 0.00230 -0.00367 0.02853 0.02482 1.91425 A9 1.96006 -0.00190 0.00905 -0.01351 -0.00447 1.95559 A10 1.89395 -0.00100 -0.00217 -0.01147 -0.01389 1.88006 A11 1.90663 0.00009 0.00027 -0.00761 -0.00740 1.89923 A12 1.91297 -0.00055 -0.00133 -0.00562 -0.00697 1.90600 A13 1.90566 0.00039 -0.00053 -0.00663 -0.00719 1.89846 A14 1.90969 -0.00033 -0.00038 -0.00185 -0.00227 1.90742 A15 1.96298 -0.00222 0.00831 -0.01538 -0.00712 1.95586 A16 1.89196 -0.00095 -0.00179 -0.00924 -0.01116 1.88080 A17 1.90730 0.00059 -0.00328 0.00233 -0.00107 1.90623 A18 1.88495 0.00255 -0.00251 0.03113 0.02855 1.91350 A19 2.05528 -0.00557 -0.00941 -0.02724 -0.03671 2.01856 A20 2.14624 0.00500 0.01213 0.01680 0.02886 2.17510 A21 2.08167 0.00058 -0.00271 0.01046 0.00768 2.08935 A22 2.11368 0.00131 0.00334 0.00653 0.00987 2.12355 A23 2.09993 0.00393 0.00279 0.02524 0.02803 2.12796 A24 2.06958 -0.00524 -0.00614 -0.03176 -0.03790 2.03168 D1 0.02517 -0.00131 -0.00775 -0.03145 -0.03913 -0.01396 D2 -3.12027 -0.00153 -0.00754 -0.04756 -0.05516 3.10776 D3 -3.11922 -0.00123 -0.00901 -0.02633 -0.03528 3.12869 D4 0.01852 -0.00145 -0.00880 -0.04243 -0.05130 -0.03278 D5 -1.47528 -0.00100 -0.00027 -0.13174 -0.13214 -1.60742 D6 0.58016 -0.00031 -0.00642 -0.12398 -0.13037 0.44979 D7 2.69453 -0.00063 -0.00477 -0.12022 -0.12503 2.56949 D8 1.66254 -0.00120 -0.00004 -0.14746 -0.14754 1.51500 D9 -2.56520 -0.00051 -0.00619 -0.13971 -0.14578 -2.71098 D10 -0.45084 -0.00084 -0.00454 -0.13594 -0.14044 -0.59127 D11 1.08016 -0.00074 -0.00090 -0.02687 -0.02775 1.05242 D12 -0.98792 0.00037 0.00183 -0.01067 -0.00881 -0.99673 D13 -3.08273 -0.00119 -0.00001 -0.03871 -0.03866 -3.12140 D14 -1.02921 -0.00094 -0.00385 -0.02535 -0.02922 -1.05843 D15 -3.09729 0.00017 -0.00112 -0.00915 -0.01028 -3.10757 D16 1.09108 -0.00139 -0.00296 -0.03719 -0.04013 1.05095 D17 -3.10222 0.00055 -0.00055 -0.00350 -0.00410 -3.10633 D18 1.11288 0.00166 0.00217 0.01270 0.01483 1.12771 D19 -0.98193 0.00010 0.00034 -0.01535 -0.01502 -0.99695 D20 -0.53121 -0.00077 -0.00473 -0.13742 -0.14202 -0.67323 D21 2.60925 -0.00045 -0.00309 -0.11732 -0.12050 2.48875 D22 1.58815 -0.00133 -0.00216 -0.15440 -0.15650 1.43165 D23 -1.55458 -0.00102 -0.00051 -0.13430 -0.13497 -1.68956 D24 -2.64028 -0.00069 -0.00774 -0.14653 -0.15412 -2.79440 D25 0.50018 -0.00038 -0.00609 -0.12643 -0.13260 0.36758 D26 -3.12753 -0.00122 -0.00779 -0.04153 -0.04948 3.10617 D27 0.01213 -0.00117 -0.00750 -0.03976 -0.04743 -0.03530 D28 0.01291 -0.00090 -0.00616 -0.02117 -0.02717 -0.01426 D29 -3.13061 -0.00085 -0.00588 -0.01940 -0.02512 3.12745 Item Value Threshold Converged? Maximum Force 0.006317 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.345152 0.001800 NO RMS Displacement 0.115478 0.001200 NO Predicted change in Energy=-2.229650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258996 0.003272 -1.041334 2 1 0 0.040654 -0.550118 -1.909746 3 1 0 -1.192324 -0.281982 -0.590983 4 6 0 0.476941 0.978712 -0.556086 5 1 0 1.412331 1.226883 -1.028969 6 6 0 0.097222 1.829905 0.640068 7 1 0 -0.431539 2.715790 0.296725 8 1 0 -0.574440 1.273926 1.285625 9 6 0 1.333487 2.271552 1.453044 10 1 0 1.984478 2.858456 0.809105 11 1 0 1.886066 1.393499 1.770388 12 6 0 0.952448 3.098704 2.664254 13 1 0 0.140737 3.791160 2.519262 14 6 0 1.552970 3.033898 3.832072 15 1 0 1.264323 3.665411 4.649537 16 1 0 2.357953 2.347274 4.019728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072460 0.000000 3 H 1.074843 1.825176 0.000000 4 C 1.314744 2.088077 2.092131 0.000000 5 H 2.071403 2.411431 3.041830 1.077108 0.000000 6 C 2.508106 3.488447 2.763780 1.516410 2.208808 7 H 3.029510 3.969589 3.217679 2.137771 2.715542 8 H 2.669983 3.730399 2.514814 2.141134 3.050708 9 C 3.728675 4.576199 4.132590 2.538052 2.694056 10 H 4.075460 4.773781 4.681310 2.769450 2.523470 11 H 3.799974 4.552646 4.226085 2.751393 2.844044 12 C 4.978020 5.921718 5.160005 3.884722 4.165946 13 H 5.213994 6.202647 5.295391 4.180988 4.558773 14 C 6.018139 6.935470 6.172124 4.963623 5.187948 15 H 6.936697 7.892543 7.005717 5.910738 6.181727 16 H 6.160935 6.994528 6.385617 5.133151 5.257264 6 7 8 9 10 6 C 0.000000 7 H 1.087321 0.000000 8 H 1.084890 1.754228 0.000000 9 C 1.544128 2.156325 2.159507 0.000000 10 H 2.155974 2.473869 3.047272 1.087613 0.000000 11 H 2.160563 3.048184 2.510654 1.084909 1.754950 12 C 2.537438 2.768977 2.749876 1.515388 2.136441 13 H 2.716576 2.534481 2.893062 2.206509 2.682154 14 C 3.709136 4.066712 3.756031 2.507812 3.058644 15 H 4.561473 4.767042 4.518423 3.487864 3.989826 16 H 4.098862 4.666671 4.150461 2.764622 3.272444 11 12 13 14 15 11 H 0.000000 12 C 2.139710 0.000000 13 H 3.058719 1.076751 0.000000 14 C 2.655635 1.314772 2.071549 0.000000 15 H 3.719898 2.088006 2.411706 1.072555 0.000000 16 H 2.488352 2.092223 3.041751 1.074553 1.824875 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 -3.012690 -0.106568 -0.403860 2 1 0 -3.921807 0.461280 -0.368856 3 1 0 -3.046801 -1.030649 -0.951763 4 6 0 -1.916726 0.306906 0.193178 5 1 0 -1.919419 1.244885 0.722659 6 6 0 -0.609870 -0.461751 0.221355 7 1 0 -0.578904 -1.084369 1.112228 8 1 0 -0.552689 -1.116879 -0.641503 9 6 0 0.615314 0.478044 0.227668 10 1 0 0.569685 1.106696 1.114019 11 1 0 0.573696 1.126921 -0.640810 12 6 0 1.921732 -0.289859 0.227461 13 1 0 1.937804 -1.182643 0.829185 14 6 0 3.002666 0.075083 -0.426008 15 1 0 3.913394 -0.488381 -0.367213 16 1 0 3.022480 0.952008 -1.046712 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1677555 1.3090536 1.2930991 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 211.8922960350 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) = -231.689654235 A.U. after 12 cycles Convg = 0.6519D-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 -0.000185290 -0.001591883 0.000280890 2 1 0.000193379 -0.000875025 -0.000220721 3 1 -0.000045151 0.000066992 -0.000312139 4 6 -0.000329875 0.002890764 0.001301490 5 1 -0.000772396 0.000870632 -0.000792195 6 6 0.000656393 -0.002786751 -0.000391419 7 1 0.000314508 0.000180484 0.000004659 8 1 -0.000731346 0.000795897 -0.000653441 9 6 -0.000849343 -0.000428361 0.002851152 10 1 -0.000292443 -0.000004288 -0.000090600 11 1 0.000821425 0.000728750 -0.000499725 12 6 0.000928841 -0.000227884 -0.003364792 13 1 0.000725033 0.001081953 -0.000363308 14 6 -0.000368454 -0.000787937 0.001418844 15 1 -0.000360242 -0.000191480 0.000850141 16 1 0.000294961 0.000278137 -0.000018836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364792 RMS 0.001063533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001894300 RMS 0.000617646 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 Update second derivatives using D2CorX and points 2 3 DE= -2.48D-03 DEPred=-2.23D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.12D-01 DXNew= 8.4853D-01 1.5368D+00 Trust test= 1.11D+00 RLast= 5.12D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00230 0.00600 0.01170 0.01304 Eigenvalues --- 0.02439 0.02538 0.02776 0.03187 0.04149 Eigenvalues --- 0.04197 0.05464 0.05512 0.09141 0.09448 Eigenvalues --- 0.12598 0.12728 0.15396 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.16180 0.20912 0.21978 Eigenvalues --- 0.22018 0.23612 0.26922 0.28149 0.32924 Eigenvalues --- 0.36049 0.36203 0.36457 0.36653 0.36875 Eigenvalues --- 0.36962 0.37123 0.37460 0.37558 0.37676 Eigenvalues --- 0.53733 0.573931000.000001000.000001000.00000 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=-1.97891333D-03 EMin= 1.48774220D-03 Quartic linear search produced a step of 0.51940. Iteration 1 RMS(Cart)= 0.15672639 RMS(Int)= 0.02506440 Iteration 2 RMS(Cart)= 0.04346444 RMS(Int)= 0.00090822 Iteration 3 RMS(Cart)= 0.00145531 RMS(Int)= 0.00003443 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003443 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02666 0.00068 -0.00100 0.00246 0.00146 2.02812 R2 2.03116 -0.00011 0.00215 -0.00087 0.00128 2.03244 R3 2.48451 0.00189 -0.00506 0.00473 -0.00032 2.48418 R4 2.03544 -0.00012 0.00355 -0.00112 0.00243 2.03787 R5 2.86560 -0.00125 -0.01363 -0.00278 -0.01641 2.84919 R6 2.05474 -0.00001 0.00294 -0.00043 0.00251 2.05724 R7 2.05015 -0.00034 0.00437 -0.00190 0.00247 2.05262 R8 2.91798 0.00126 -0.00224 0.00662 0.00438 2.92236 R9 2.05529 -0.00012 0.00422 -0.00099 0.00323 2.05852 R10 2.05018 -0.00032 0.00375 -0.00176 0.00198 2.05216 R11 2.86367 -0.00140 -0.01359 -0.00320 -0.01679 2.84688 R12 2.03476 0.00020 0.00351 -0.00026 0.00325 2.03802 R13 2.48456 0.00184 -0.00366 0.00390 0.00025 2.48481 R14 2.02684 0.00063 -0.00019 0.00213 0.00195 2.02878 R15 2.03061 0.00004 0.00183 -0.00050 0.00133 2.03194 A1 2.03191 -0.00033 -0.01664 0.00105 -0.01561 2.01631 A2 2.12386 0.00030 0.00741 0.00086 0.00826 2.13211 A3 2.12741 0.00003 0.00923 -0.00189 0.00732 2.13473 A4 2.08865 -0.00038 0.00264 -0.00269 -0.00010 2.08855 A5 2.17417 0.00076 0.00955 0.00281 0.01231 2.18648 A6 2.02021 -0.00038 -0.01227 0.00025 -0.01206 2.00815 A7 1.90712 -0.00037 0.00388 -0.00605 -0.00217 1.90495 A8 1.91425 0.00018 0.01289 0.00060 0.01347 1.92772 A9 1.95559 0.00029 -0.00232 0.00437 0.00204 1.95763 A10 1.88006 -0.00023 -0.00721 -0.00387 -0.01117 1.86889 A11 1.89923 0.00017 -0.00384 0.00191 -0.00195 1.89728 A12 1.90600 -0.00006 -0.00362 0.00272 -0.00099 1.90501 A13 1.89846 0.00027 -0.00374 0.00247 -0.00131 1.89715 A14 1.90742 -0.00005 -0.00118 0.00165 0.00039 1.90782 A15 1.95586 0.00000 -0.00370 0.00291 -0.00084 1.95502 A16 1.88080 -0.00028 -0.00579 -0.00426 -0.01008 1.87072 A17 1.90623 -0.00029 -0.00056 -0.00435 -0.00494 1.90129 A18 1.91350 0.00034 0.01483 0.00130 0.01612 1.92962 A19 2.01856 -0.00029 -0.01907 0.00255 -0.01661 2.00195 A20 2.17510 0.00066 0.01499 0.00132 0.01621 2.19130 A21 2.08935 -0.00037 0.00399 -0.00331 0.00058 2.08994 A22 2.12355 0.00036 0.00513 0.00182 0.00694 2.13049 A23 2.12796 -0.00008 0.01456 -0.00408 0.01047 2.13842 A24 2.03168 -0.00028 -0.01969 0.00226 -0.01743 2.01424 D1 -0.01396 0.00034 -0.02033 0.01575 -0.00457 -0.01853 D2 3.10776 0.00058 -0.02865 0.03900 0.01034 3.11810 D3 3.12869 0.00010 -0.01832 0.00444 -0.01387 3.11482 D4 -0.03278 0.00033 -0.02664 0.02769 0.00104 -0.03174 D5 -1.60742 -0.00075 -0.06863 -0.19237 -0.26103 -1.86844 D6 0.44979 -0.00114 -0.06772 -0.20027 -0.26801 0.18177 D7 2.56949 -0.00090 -0.06494 -0.19350 -0.25841 2.31108 D8 1.51500 -0.00052 -0.07663 -0.16997 -0.24662 1.26839 D9 -2.71098 -0.00091 -0.07572 -0.17787 -0.25360 -2.96458 D10 -0.59127 -0.00067 -0.07294 -0.17110 -0.24400 -0.83527 D11 1.05242 -0.00033 -0.01441 -0.01966 -0.03406 1.01836 D12 -0.99673 -0.00011 -0.00458 -0.01688 -0.02146 -1.01819 D13 -3.12140 -0.00051 -0.02008 -0.02159 -0.04165 3.12014 D14 -1.05843 -0.00016 -0.01518 -0.01616 -0.03132 -1.08974 D15 -3.10757 0.00005 -0.00534 -0.01338 -0.01872 -3.12629 D16 1.05095 -0.00034 -0.02085 -0.01809 -0.03890 1.01204 D17 -3.10633 0.00005 -0.00213 -0.01414 -0.01630 -3.12262 D18 1.12771 0.00027 0.00771 -0.01136 -0.00370 1.12401 D19 -0.99695 -0.00013 -0.00780 -0.01607 -0.02388 -1.02084 D20 -0.67323 -0.00061 -0.07377 -0.15016 -0.22389 -0.89712 D21 2.48875 -0.00090 -0.06259 -0.18225 -0.24483 2.24392 D22 1.43165 -0.00046 -0.08129 -0.14812 -0.22938 1.20226 D23 -1.68956 -0.00076 -0.07011 -0.18022 -0.25033 -1.93988 D24 -2.79440 -0.00078 -0.08005 -0.15509 -0.23516 -3.02957 D25 0.36758 -0.00107 -0.06887 -0.18718 -0.25610 0.11147 D26 3.10617 0.00069 -0.02570 0.04905 0.02333 3.12950 D27 -0.03530 0.00049 -0.02463 0.03903 0.01438 -0.02092 D28 -0.01426 0.00039 -0.01411 0.01568 0.00159 -0.01267 D29 3.12745 0.00018 -0.01305 0.00566 -0.00736 3.12009 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.541469 0.001800 NO RMS Displacement 0.193688 0.001200 NO Predicted change in Energy=-1.939082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188237 -0.058182 -0.929192 2 1 0 0.066542 -0.594764 -1.823057 3 1 0 -0.958713 -0.503359 -0.325100 4 6 0 0.408884 1.063387 -0.592100 5 1 0 1.193582 1.459039 -1.217116 6 6 0 0.087980 1.887886 0.628744 7 1 0 -0.437923 2.790363 0.321965 8 1 0 -0.576360 1.341359 1.291909 9 6 0 1.359877 2.295723 1.408134 10 1 0 2.011818 2.859621 0.742088 11 1 0 1.900635 1.402232 1.705724 12 6 0 1.037597 3.144163 2.610563 13 1 0 0.406617 3.994551 2.406094 14 6 0 1.457227 2.923055 3.836936 15 1 0 1.201365 3.572402 4.652698 16 1 0 2.071420 2.078866 4.094399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073232 0.000000 3 H 1.075520 1.817520 0.000000 4 C 1.314573 2.093304 2.096737 0.000000 5 H 2.072265 2.419812 3.046157 1.078395 0.000000 6 C 2.508115 3.489318 2.779108 1.507726 2.193960 7 H 3.121209 4.039145 3.396840 2.129563 2.608256 8 H 2.653798 3.723561 2.482720 2.144169 3.072743 9 C 3.660686 4.524183 4.026763 2.534557 2.760368 10 H 4.018332 4.721953 4.612220 2.752437 2.543544 11 H 3.665921 4.450190 3.991416 2.760459 3.007681 12 C 4.928239 5.880434 5.089969 3.870653 4.185104 13 H 5.282294 6.250055 5.436427 4.192957 4.491746 14 C 5.857585 6.807685 5.907590 4.916681 5.268424 15 H 6.802178 7.783862 6.786474 5.867801 6.238676 16 H 5.908426 6.795891 5.948241 5.075283 5.419131 6 7 8 9 10 6 C 0.000000 7 H 1.088647 0.000000 8 H 1.086199 1.749162 0.000000 9 C 1.546448 2.157896 2.161789 0.000000 10 H 2.158301 2.486469 3.050588 1.089323 0.000000 11 H 2.163669 3.051319 2.512062 1.085958 1.750696 12 C 2.531325 2.745908 2.755686 1.506502 2.126328 13 H 2.774624 2.550864 3.040901 2.188753 2.575587 14 C 3.638531 3.995525 3.621381 2.510398 3.144786 15 H 4.502158 4.696179 4.408261 3.490305 4.056817 16 H 3.997659 4.586316 3.925380 2.787354 3.442546 11 12 13 14 15 11 H 0.000000 12 C 2.144269 0.000000 13 H 3.072901 1.078472 0.000000 14 C 2.655481 1.314903 2.073449 0.000000 15 H 3.726026 2.092970 2.420137 1.073585 0.000000 16 H 2.488528 2.098909 3.048244 1.075256 1.816409 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 2.933069 0.522432 0.004464 2 1 0 3.871082 0.394002 -0.500971 3 1 0 2.873020 1.371995 0.661260 4 6 0 1.923031 -0.299519 -0.175322 5 1 0 2.021888 -1.124147 -0.863183 6 6 0 0.587565 -0.202663 0.517776 7 1 0 0.512025 -0.995713 1.259744 8 1 0 0.503486 0.740748 1.049505 9 6 0 -0.593949 -0.334590 -0.471225 10 1 0 -0.513189 -1.291102 -0.986188 11 1 0 -0.519463 0.443155 -1.225461 12 6 0 -1.926358 -0.267065 0.228543 13 1 0 -2.030778 -0.939832 1.064954 14 6 0 -2.923573 0.524251 -0.100625 15 1 0 -3.855654 0.518374 0.432081 16 1 0 -2.861134 1.225439 -0.913405 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2001551 1.3480700 1.3339948 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 212.4929692689 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) = -231.691604531 A.U. after 13 cycles Convg = 0.3068D-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 -0.001178042 -0.003820760 0.000695790 2 1 0.001273573 0.000523375 -0.000217647 3 1 -0.000143598 0.001754511 0.000119243 4 6 0.002289677 0.001802778 -0.000916892 5 1 -0.001637584 0.000072595 -0.000794855 6 6 -0.003683153 -0.000166156 0.002750998 7 1 0.000942433 -0.000001346 -0.000108079 8 1 0.000715879 0.000000346 -0.001389592 9 6 0.004263687 -0.002328494 -0.000979563 10 1 -0.000984325 -0.000422563 0.000043212 11 1 -0.000700624 0.001129288 0.000478232 12 6 -0.002182065 0.001854557 -0.001125391 13 1 0.001422868 0.000423374 0.001010672 14 6 0.000105746 -0.001668372 0.003174009 15 1 -0.000862487 0.000665576 -0.000770540 16 1 0.000358016 0.000181292 -0.001969598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004263687 RMS 0.001566380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002160672 RMS 0.000798662 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 3 4 DE= -1.95D-03 DEPred=-1.94D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 8.65D-01 DXNew= 1.4270D+00 2.5960D+00 Trust test= 1.01D+00 RLast= 8.65D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00132 0.00232 0.00597 0.01193 0.01319 Eigenvalues --- 0.02458 0.02540 0.02804 0.03101 0.04157 Eigenvalues --- 0.04225 0.05508 0.05634 0.09154 0.09457 Eigenvalues --- 0.12749 0.12780 0.15998 0.16000 0.16000 Eigenvalues --- 0.16019 0.16026 0.17104 0.21645 0.21966 Eigenvalues --- 0.22034 0.24108 0.27054 0.28210 0.32809 Eigenvalues --- 0.36039 0.36201 0.36476 0.36675 0.36875 Eigenvalues --- 0.36976 0.37139 0.37479 0.37630 0.37684 Eigenvalues --- 0.53779 0.570141000.000001000.000001000.00000 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 RFO step: Lambda=-1.67141646D-04. DIIS coeffs: 1.84049 -0.84049 Iteration 1 RMS(Cart)= 0.15249306 RMS(Int)= 0.07033927 Iteration 2 RMS(Cart)= 0.12698756 RMS(Int)= 0.00793218 Iteration 3 RMS(Cart)= 0.01120244 RMS(Int)= 0.00005890 Iteration 4 RMS(Cart)= 0.00004943 RMS(Int)= 0.00004947 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02812 0.00022 0.00123 -0.00051 0.00072 2.02884 R2 2.03244 -0.00056 0.00108 -0.00191 -0.00084 2.03160 R3 2.48418 0.00119 -0.00027 0.00037 0.00010 2.48428 R4 2.03787 -0.00070 0.00204 -0.00222 -0.00018 2.03770 R5 2.84919 0.00085 -0.01379 0.00502 -0.00877 2.84042 R6 2.05724 -0.00043 0.00211 -0.00137 0.00073 2.05798 R7 2.05262 -0.00129 0.00208 -0.00448 -0.00241 2.05021 R8 2.92236 0.00105 0.00368 0.00220 0.00589 2.92825 R9 2.05852 -0.00083 0.00272 -0.00278 -0.00007 2.05846 R10 2.05216 -0.00115 0.00167 -0.00406 -0.00239 2.04977 R11 2.84688 0.00132 -0.01411 0.00829 -0.00582 2.84105 R12 2.03802 -0.00069 0.00273 -0.00280 -0.00006 2.03795 R13 2.48481 0.00042 0.00021 -0.00138 -0.00117 2.48363 R14 2.02878 0.00002 0.00164 -0.00119 0.00044 2.02922 R15 2.03194 -0.00041 0.00112 -0.00154 -0.00043 2.03151 A1 2.01631 0.00180 -0.01312 0.01711 0.00390 2.02021 A2 2.13211 -0.00080 0.00694 -0.00821 -0.00136 2.13076 A3 2.13473 -0.00100 0.00615 -0.00869 -0.00262 2.13211 A4 2.08855 -0.00001 -0.00008 0.00022 0.00011 2.08865 A5 2.18648 -0.00124 0.01035 -0.01014 0.00019 2.18667 A6 2.00815 0.00124 -0.01014 0.00986 -0.00031 2.00784 A7 1.90495 0.00020 -0.00183 0.00589 0.00406 1.90901 A8 1.92772 -0.00024 0.01132 -0.00810 0.00319 1.93091 A9 1.95763 -0.00071 0.00171 -0.01118 -0.00949 1.94814 A10 1.86889 0.00023 -0.00939 0.01232 0.00292 1.87181 A11 1.89728 0.00015 -0.00164 0.00188 0.00024 1.89752 A12 1.90501 0.00041 -0.00083 0.00045 -0.00043 1.90458 A13 1.89715 0.00003 -0.00110 0.00110 0.00002 1.89717 A14 1.90782 0.00032 0.00033 -0.00260 -0.00232 1.90549 A15 1.95502 -0.00076 -0.00070 -0.01061 -0.01134 1.94368 A16 1.87072 0.00016 -0.00847 0.01067 0.00219 1.87291 A17 1.90129 0.00054 -0.00415 0.01238 0.00822 1.90952 A18 1.92962 -0.00025 0.01355 -0.00974 0.00374 1.93336 A19 2.00195 0.00216 -0.01396 0.01681 0.00276 2.00470 A20 2.19130 -0.00201 0.01362 -0.01466 -0.00113 2.19017 A21 2.08994 -0.00015 0.00049 -0.00213 -0.00173 2.08821 A22 2.13049 -0.00055 0.00583 -0.00630 -0.00064 2.12985 A23 2.13842 -0.00157 0.00880 -0.01310 -0.00447 2.13396 A24 2.01424 0.00212 -0.01465 0.01970 0.00488 2.01912 D1 -0.01853 0.00042 -0.00384 0.01034 0.00648 -0.01205 D2 3.11810 0.00044 0.00869 -0.00527 0.00344 3.12154 D3 3.11482 0.00080 -0.01166 0.04248 0.03080 -3.13757 D4 -0.03174 0.00082 0.00087 0.02687 0.02777 -0.00397 D5 -1.86844 -0.00068 -0.21939 -0.17857 -0.39796 -2.26640 D6 0.18177 -0.00042 -0.22526 -0.16478 -0.39004 -0.20827 D7 2.31108 -0.00055 -0.21719 -0.17773 -0.39489 1.91619 D8 1.26839 -0.00067 -0.20728 -0.19357 -0.40086 0.86752 D9 -2.96458 -0.00040 -0.21315 -0.17977 -0.39295 2.92566 D10 -0.83527 -0.00054 -0.20508 -0.19273 -0.39780 -1.23307 D11 1.01836 0.00009 -0.02863 -0.01178 -0.04041 0.97794 D12 -1.01819 -0.00031 -0.01804 -0.02372 -0.04175 -1.05995 D13 3.12014 0.00031 -0.03500 -0.00226 -0.03727 3.08287 D14 -1.08974 0.00018 -0.02632 -0.01331 -0.03964 -1.12938 D15 -3.12629 -0.00021 -0.01573 -0.02525 -0.04098 3.11592 D16 1.01204 0.00040 -0.03270 -0.00379 -0.03650 0.97555 D17 -3.12262 -0.00041 -0.01370 -0.02932 -0.04302 3.11754 D18 1.12401 -0.00080 -0.00311 -0.04126 -0.04436 1.07965 D19 -1.02084 -0.00019 -0.02007 -0.01980 -0.03988 -1.06071 D20 -0.89712 -0.00052 -0.18817 -0.14012 -0.32831 -1.22543 D21 2.24392 -0.00048 -0.20578 -0.10628 -0.31199 1.93193 D22 1.20226 -0.00060 -0.19280 -0.13718 -0.33003 0.87224 D23 -1.93988 -0.00056 -0.21040 -0.10334 -0.31371 -2.25359 D24 -3.02957 -0.00022 -0.19765 -0.12242 -0.32012 2.93350 D25 0.11147 -0.00018 -0.21525 -0.08858 -0.30380 -0.19233 D26 3.12950 0.00016 0.01961 -0.03333 -0.01367 3.11583 D27 -0.02092 0.00062 0.01208 0.00827 0.02040 -0.00052 D28 -0.01267 0.00020 0.00134 0.00209 0.00337 -0.00931 D29 3.12009 0.00066 -0.00619 0.04368 0.03744 -3.12566 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.878126 0.001800 NO RMS Displacement 0.272282 0.001200 NO Predicted change in Energy=-1.152720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030360 -0.103701 -0.778186 2 1 0 0.143721 -0.624441 -1.700776 3 1 0 -0.495316 -0.678735 0.002161 4 6 0 0.288922 1.161663 -0.619584 5 1 0 0.750730 1.701386 -1.430860 6 6 0 0.055971 1.966088 0.628572 7 1 0 -0.441791 2.899373 0.369328 8 1 0 -0.596767 1.432229 1.311209 9 6 0 1.386135 2.296082 1.351699 10 1 0 2.045278 2.809942 0.653109 11 1 0 1.875816 1.371086 1.636568 12 6 0 1.154206 3.168777 2.553733 13 1 0 0.858401 4.181153 2.328734 14 6 0 1.299691 2.797082 3.805937 15 1 0 1.140938 3.475050 4.623399 16 1 0 1.606736 1.803306 4.077647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073614 0.000000 3 H 1.075077 1.819701 0.000000 4 C 1.314626 2.092899 2.094913 0.000000 5 H 2.072299 2.418839 3.044857 1.078302 0.000000 6 C 2.504086 3.484882 2.773336 1.503083 2.189525 7 H 3.241067 4.128610 3.597295 2.128737 2.469404 8 H 2.654329 3.721594 2.485973 2.141404 3.067105 9 C 3.507395 4.403481 3.769700 2.525221 2.915483 10 H 3.853075 4.577300 4.364540 2.724217 2.692151 11 H 3.411677 4.256777 3.534872 2.766282 3.283906 12 C 4.818090 5.788819 4.902529 3.853202 4.265327 13 H 5.366826 6.312009 5.555538 4.258428 4.505041 14 C 5.585495 6.585360 5.456378 4.825090 5.378286 15 H 6.584566 7.602332 6.425503 5.793666 6.320776 16 H 5.467712 6.436190 5.214281 4.920602 5.575553 6 7 8 9 10 6 C 0.000000 7 H 1.089034 0.000000 8 H 1.084926 1.750334 0.000000 9 C 1.549563 2.161094 2.163280 0.000000 10 H 2.161026 2.504804 3.051490 1.089288 0.000000 11 H 2.163775 3.051699 2.494647 1.084692 1.751061 12 C 2.521671 2.718715 2.761408 1.503421 2.129588 13 H 2.905333 2.678196 3.272531 2.187828 2.469133 14 C 3.511843 3.854025 3.418047 2.506344 3.239813 15 H 4.405992 4.575321 4.261847 3.486274 4.125943 16 H 3.785167 4.376009 3.556164 2.778900 3.596261 11 12 13 14 15 11 H 0.000000 12 C 2.143270 0.000000 13 H 3.067687 1.078439 0.000000 14 C 2.659237 1.314283 2.071840 0.000000 15 H 3.726643 2.092247 2.417415 1.073819 0.000000 16 H 2.493608 2.095616 3.045136 1.075031 1.819214 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 -2.790733 0.635555 0.026427 2 1 0 -3.772527 0.546061 0.451536 3 1 0 -2.563765 1.582278 -0.429632 4 6 0 -1.927843 -0.356028 0.047057 5 1 0 -2.199178 -1.290145 0.512394 6 6 0 -0.547337 -0.318197 -0.546265 7 1 0 -0.401264 -1.193447 -1.177610 8 1 0 -0.425795 0.556715 -1.176202 9 6 0 0.545974 -0.309009 0.551793 10 1 0 0.402619 -1.176624 1.194632 11 1 0 0.423176 0.574136 1.169477 12 6 0 1.924205 -0.353348 -0.047195 13 1 0 2.189342 -1.292822 -0.505584 14 6 0 2.794448 0.631441 -0.032741 15 1 0 3.775119 0.531184 -0.458557 16 1 0 2.579987 1.580176 0.425080 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1222924 1.4438344 1.3911598 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 213.7045652204 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) = -231.692152302 A.U. after 13 cycles Convg = 0.3306D-08 -V/T = 2.0017 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 -0.001530542 -0.002827622 -0.000118165 2 1 0.001538679 0.000384746 0.000173838 3 1 -0.000287755 0.001034868 0.000379095 4 6 -0.000267255 0.002140745 -0.004510568 5 1 0.000358387 -0.001291925 0.000352719 6 6 -0.003164666 0.001345140 0.002584468 7 1 0.000749009 -0.001233590 0.000379272 8 1 0.001238248 -0.000239946 -0.000271500 9 6 0.002492262 -0.002130399 -0.002102474 10 1 -0.000972524 -0.000744749 0.001137829 11 1 -0.001153748 0.000285541 0.000324607 12 6 0.001926198 0.005372941 -0.000874068 13 1 -0.000981983 -0.000886865 0.001150695 14 6 0.001713511 -0.001094202 0.003279057 15 1 -0.001633163 0.000084769 -0.000664655 16 1 -0.000024655 -0.000199455 -0.001220150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372941 RMS 0.001701371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003361692 RMS 0.001028268 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.48D-04 DEPred=-1.15D-03 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.25D+00 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00233 0.00596 0.01223 0.01400 Eigenvalues --- 0.02497 0.02569 0.02848 0.03101 0.04220 Eigenvalues --- 0.04271 0.05530 0.05621 0.09046 0.09368 Eigenvalues --- 0.12679 0.12705 0.15990 0.15999 0.16001 Eigenvalues --- 0.16004 0.16033 0.16457 0.21526 0.21956 Eigenvalues --- 0.22012 0.23893 0.27259 0.28196 0.32840 Eigenvalues --- 0.36040 0.36199 0.36478 0.36667 0.36877 Eigenvalues --- 0.36944 0.37107 0.37433 0.37530 0.37689 Eigenvalues --- 0.53784 0.569791000.000001000.000001000.00000 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=-4.34487338D-04 EMin= 1.92942044D-03 Quartic linear search produced a step of -0.34329. Iteration 1 RMS(Cart)= 0.06904602 RMS(Int)= 0.00299036 Iteration 2 RMS(Cart)= 0.00339810 RMS(Int)= 0.00009221 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00009213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02884 -0.00009 -0.00025 -0.00020 -0.00044 2.02839 R2 2.03160 -0.00015 0.00029 -0.00065 -0.00036 2.03124 R3 2.48428 0.00137 -0.00003 0.00189 0.00186 2.48614 R4 2.03770 -0.00076 0.00006 -0.00172 -0.00166 2.03604 R5 2.84042 0.00336 0.00301 0.00811 0.01112 2.85154 R6 2.05798 -0.00149 -0.00025 -0.00288 -0.00314 2.05484 R7 2.05021 -0.00080 0.00083 -0.00242 -0.00159 2.04862 R8 2.92825 0.00180 -0.00202 0.00398 0.00196 2.93021 R9 2.05846 -0.00167 0.00002 -0.00349 -0.00347 2.05499 R10 2.04977 -0.00068 0.00082 -0.00212 -0.00130 2.04847 R11 2.84105 0.00308 0.00200 0.00811 0.01011 2.85117 R12 2.03795 -0.00080 0.00002 -0.00186 -0.00183 2.03612 R13 2.48363 0.00168 0.00040 0.00242 0.00282 2.48645 R14 2.02922 -0.00021 -0.00015 -0.00058 -0.00073 2.02849 R15 2.03151 -0.00013 0.00015 -0.00044 -0.00029 2.03122 A1 2.02021 0.00129 -0.00134 0.00841 0.00705 2.02726 A2 2.13076 -0.00043 0.00047 -0.00328 -0.00283 2.12793 A3 2.13211 -0.00085 0.00090 -0.00500 -0.00412 2.12800 A4 2.08865 0.00000 -0.00004 -0.00062 -0.00084 2.08781 A5 2.18667 -0.00174 -0.00006 -0.00702 -0.00726 2.17941 A6 2.00784 0.00174 0.00011 0.00787 0.00779 2.01563 A7 1.90901 0.00014 -0.00139 0.00324 0.00185 1.91086 A8 1.93091 -0.00007 -0.00110 -0.00214 -0.00324 1.92768 A9 1.94814 0.00000 0.00326 -0.00377 -0.00051 1.94763 A10 1.87181 0.00033 -0.00100 0.00539 0.00439 1.87620 A11 1.89752 -0.00016 -0.00008 -0.00008 -0.00016 1.89735 A12 1.90458 -0.00023 0.00015 -0.00224 -0.00210 1.90248 A13 1.89717 -0.00022 -0.00001 0.00027 0.00025 1.89743 A14 1.90549 -0.00045 0.00080 -0.00331 -0.00251 1.90298 A15 1.94368 0.00081 0.00389 -0.00116 0.00274 1.94642 A16 1.87291 0.00042 -0.00075 0.00457 0.00383 1.87674 A17 1.90952 -0.00018 -0.00282 0.00354 0.00072 1.91023 A18 1.93336 -0.00038 -0.00129 -0.00363 -0.00490 1.92846 A19 2.00470 0.00216 -0.00095 0.01074 0.00943 2.01413 A20 2.19017 -0.00230 0.00039 -0.00950 -0.00947 2.18070 A21 2.08821 0.00015 0.00059 -0.00063 -0.00039 2.08782 A22 2.12985 -0.00032 0.00022 -0.00238 -0.00227 2.12758 A23 2.13396 -0.00108 0.00153 -0.00664 -0.00522 2.12874 A24 2.01912 0.00142 -0.00168 0.00949 0.00770 2.02682 D1 -0.01205 0.00072 -0.00222 0.00479 0.00262 -0.00944 D2 3.12154 0.00158 -0.00118 0.04119 0.03996 -3.12168 D3 -3.13757 -0.00007 -0.01057 -0.00544 -0.01597 3.12965 D4 -0.00397 0.00079 -0.00953 0.03096 0.02138 0.01741 D5 -2.26640 -0.00029 0.13662 -0.05040 0.08619 -2.18021 D6 -0.20827 0.00016 0.13390 -0.04310 0.09076 -0.11751 D7 1.91619 -0.00018 0.13556 -0.05005 0.08549 2.00168 D8 0.86752 0.00053 0.13761 -0.01553 0.12212 0.98965 D9 2.92566 0.00097 0.13490 -0.00823 0.12669 3.05235 D10 -1.23307 0.00064 0.13656 -0.01517 0.12142 -1.11165 D11 0.97794 0.00006 0.01387 -0.01007 0.00380 0.98175 D12 -1.05995 -0.00007 0.01433 -0.01385 0.00048 -1.05947 D13 3.08287 0.00019 0.01280 -0.00622 0.00657 3.08944 D14 -1.12938 -0.00001 0.01361 -0.01168 0.00193 -1.12745 D15 3.11592 -0.00013 0.01407 -0.01546 -0.00140 3.11452 D16 0.97555 0.00012 0.01253 -0.00784 0.00470 0.98024 D17 3.11754 -0.00018 0.01477 -0.01683 -0.00206 3.11548 D18 1.07965 -0.00031 0.01523 -0.02061 -0.00539 1.07427 D19 -1.06071 -0.00005 0.01369 -0.01299 0.00071 -1.06001 D20 -1.22543 0.00067 0.11271 -0.00253 0.11022 -1.11521 D21 1.93193 -0.00037 0.10711 -0.04796 0.05909 1.99102 D22 0.87224 0.00079 0.11330 -0.00061 0.11275 0.98499 D23 -2.25359 -0.00026 0.10769 -0.04603 0.06162 -2.19197 D24 2.93350 0.00095 0.10990 0.00500 0.11494 3.04844 D25 -0.19233 -0.00009 0.10429 -0.04042 0.06381 -0.12852 D26 3.11583 0.00185 0.00469 0.04997 0.05458 -3.11277 D27 -0.00052 0.00052 -0.00700 0.02612 0.01904 0.01852 D28 -0.00931 0.00075 -0.00116 0.00246 0.00138 -0.00793 D29 -3.12566 -0.00058 -0.01285 -0.02139 -0.03416 3.12337 Item Value Threshold Converged? Maximum Force 0.003362 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.259779 0.001800 NO RMS Displacement 0.069133 0.001200 NO Predicted change in Energy=-4.486900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076227 -0.096844 -0.801632 2 1 0 0.144762 -0.636327 -1.702890 3 1 0 -0.632785 -0.631755 -0.053641 4 6 0 0.314061 1.146597 -0.621763 5 1 0 0.879855 1.643904 -1.392091 6 6 0 0.062061 1.958102 0.625210 7 1 0 -0.442937 2.883760 0.359653 8 1 0 -0.586036 1.416624 1.304920 9 6 0 1.384308 2.305113 1.357064 10 1 0 2.041158 2.824523 0.663296 11 1 0 1.878823 1.385589 1.648600 12 6 0 1.136953 3.177174 2.563182 13 1 0 0.729170 4.152063 2.352843 14 6 0 1.345777 2.814881 3.810739 15 1 0 1.127986 3.467224 4.634920 16 1 0 1.735380 1.845714 4.064280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074885 1.823355 0.000000 4 C 1.315608 2.091964 2.093278 0.000000 5 H 2.071940 2.415866 3.042721 1.077424 0.000000 6 C 2.505556 3.486825 2.766046 1.508969 2.199321 7 H 3.219792 4.121951 3.544813 2.134001 2.521037 8 H 2.643493 3.714242 2.458400 2.143641 3.078045 9 C 3.544366 4.421748 3.831964 2.530483 2.872198 10 H 3.894062 4.601373 4.428298 2.729409 2.639527 11 H 3.467487 4.281074 3.643552 2.767696 3.210991 12 C 4.849018 5.807460 4.948502 3.865781 4.249847 13 H 5.352812 6.302315 5.525487 4.248932 4.509778 14 C 5.636862 6.614633 5.543234 4.847131 5.353289 15 H 6.611264 7.614045 6.471827 5.803490 6.301660 16 H 5.543695 6.476947 5.357549 4.946505 5.526720 6 7 8 9 10 6 C 0.000000 7 H 1.087375 0.000000 8 H 1.084082 1.751141 0.000000 9 C 1.550601 2.160668 2.162033 0.000000 10 H 2.160778 2.503286 3.048936 1.087453 0.000000 11 H 2.162342 3.049011 2.488897 1.084003 1.751487 12 C 2.529281 2.727212 2.766125 1.508772 2.133428 13 H 2.871100 2.637278 3.211003 2.198182 2.517587 14 C 3.539716 3.887704 3.459213 2.506365 3.223359 15 H 4.414908 4.591964 4.269863 3.487197 4.125621 16 H 3.826203 4.421184 3.631413 2.768270 3.552219 11 12 13 14 15 11 H 0.000000 12 C 2.143970 0.000000 13 H 3.077505 1.077468 0.000000 14 C 2.646102 1.315775 2.072129 0.000000 15 H 3.716862 2.091963 2.415768 1.073433 0.000000 16 H 2.463291 2.093848 3.043144 1.074877 1.823144 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 2.819166 0.619827 -0.006894 2 1 0 3.778877 0.546174 -0.481944 3 1 0 2.624790 1.530671 0.529723 4 6 0 1.930889 -0.347903 -0.079600 5 1 0 2.160612 -1.240890 -0.636953 6 6 0 0.555795 -0.305127 0.540298 7 1 0 0.423003 -1.168270 1.188169 8 1 0 0.443873 0.582388 1.152690 9 6 0 -0.557334 -0.317460 -0.539127 10 1 0 -0.424736 -1.195348 -1.167048 11 1 0 -0.446299 0.556001 -1.171423 12 6 0 -1.931465 -0.347836 0.083156 13 1 0 -2.159500 -1.230730 0.657120 14 6 0 -2.817690 0.621228 0.000801 15 1 0 -3.773459 0.558566 0.485401 16 1 0 -2.623334 1.525062 -0.547533 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3569424 1.4238359 1.3781123 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 213.3030227312 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) = -231.692563773 A.U. after 13 cycles Convg = 0.2133D-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 -0.000293792 -0.001095135 0.000293910 2 1 0.000048162 0.000220694 -0.000161303 3 1 -0.000180885 0.000450499 -0.000073037 4 6 0.001586342 0.000362226 0.000398607 5 1 -0.000561269 0.000114935 0.000003051 6 6 -0.001992613 0.000629252 0.000112260 7 1 0.000115293 -0.000146705 0.000077633 8 1 0.000283134 -0.000246048 -0.000343390 9 6 0.002309625 0.000015068 -0.000512224 10 1 -0.000139270 -0.000253511 0.000072012 11 1 -0.000268782 0.000222825 0.000348935 12 6 -0.002006479 -0.000103993 -0.000385321 13 1 0.000762870 0.000048349 0.000053088 14 6 -0.000417298 -0.000819754 0.000765707 15 1 0.000282420 0.000337885 -0.000188609 16 1 0.000472541 0.000263415 -0.000461319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309625 RMS 0.000682714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000809061 RMS 0.000314307 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 Update second derivatives using D2CorX and points 5 6 DE= -4.11D-04 DEPred=-4.49D-04 R= 9.17D-01 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.4000D+00 1.0644D+00 Trust test= 9.17D-01 RLast= 3.55D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00232 0.00593 0.01239 0.01603 Eigenvalues --- 0.02510 0.02663 0.02909 0.03338 0.04232 Eigenvalues --- 0.04250 0.05532 0.05587 0.09053 0.09377 Eigenvalues --- 0.12678 0.12701 0.15701 0.15998 0.15999 Eigenvalues --- 0.16002 0.16090 0.16090 0.21017 0.21966 Eigenvalues --- 0.22014 0.23852 0.27770 0.28256 0.32635 Eigenvalues --- 0.36041 0.36192 0.36455 0.36517 0.36844 Eigenvalues --- 0.36940 0.37096 0.37381 0.37496 0.37685 Eigenvalues --- 0.53789 0.568151000.000001000.000001000.00000 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=-9.92999931D-05 EMin= 1.69103822D-03 Quartic linear search produced a step of -0.07047. Iteration 1 RMS(Cart)= 0.02478272 RMS(Int)= 0.00034192 Iteration 2 RMS(Cart)= 0.00054092 RMS(Int)= 0.00002326 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 0.00003 0.00003 0.00003 0.00006 2.02846 R2 2.03124 -0.00018 0.00003 -0.00049 -0.00047 2.03077 R3 2.48614 0.00052 -0.00013 0.00137 0.00124 2.48738 R4 2.03604 -0.00024 0.00012 -0.00096 -0.00084 2.03520 R5 2.85154 -0.00031 -0.00078 0.00173 0.00094 2.85248 R6 2.05484 -0.00020 0.00022 -0.00117 -0.00095 2.05389 R7 2.04862 -0.00026 0.00011 -0.00082 -0.00070 2.04792 R8 2.93021 0.00064 -0.00014 0.00231 0.00218 2.93239 R9 2.05499 -0.00025 0.00024 -0.00130 -0.00106 2.05393 R10 2.04847 -0.00022 0.00009 -0.00066 -0.00057 2.04790 R11 2.85117 -0.00018 -0.00071 0.00172 0.00100 2.85217 R12 2.03612 -0.00026 0.00013 -0.00104 -0.00091 2.03521 R13 2.48645 0.00022 -0.00020 0.00108 0.00088 2.48733 R14 2.02849 0.00000 0.00005 -0.00009 -0.00003 2.02846 R15 2.03122 -0.00018 0.00002 -0.00052 -0.00050 2.03072 A1 2.02726 0.00039 -0.00050 0.00321 0.00271 2.02997 A2 2.12793 -0.00014 0.00020 -0.00110 -0.00090 2.12702 A3 2.12800 -0.00025 0.00029 -0.00210 -0.00181 2.12619 A4 2.08781 0.00028 0.00006 0.00112 0.00116 2.08897 A5 2.17941 -0.00041 0.00051 -0.00284 -0.00234 2.17706 A6 2.01563 0.00014 -0.00055 0.00201 0.00144 2.01707 A7 1.91086 0.00033 -0.00013 0.00194 0.00181 1.91267 A8 1.92768 -0.00002 0.00023 -0.00344 -0.00322 1.92446 A9 1.94763 -0.00081 0.00004 -0.00298 -0.00294 1.94468 A10 1.87620 -0.00001 -0.00031 0.00260 0.00229 1.87848 A11 1.89735 0.00020 0.00001 0.00177 0.00178 1.89913 A12 1.90248 0.00033 0.00015 0.00041 0.00054 1.90303 A13 1.89743 0.00015 -0.00002 0.00178 0.00177 1.89919 A14 1.90298 0.00032 0.00018 0.00007 0.00023 1.90322 A15 1.94642 -0.00076 -0.00019 -0.00192 -0.00212 1.94430 A16 1.87674 -0.00003 -0.00027 0.00207 0.00180 1.87854 A17 1.91023 0.00041 -0.00005 0.00248 0.00243 1.91266 A18 1.92846 -0.00007 0.00035 -0.00424 -0.00390 1.92456 A19 2.01413 0.00038 -0.00066 0.00350 0.00275 2.01688 A20 2.18070 -0.00064 0.00067 -0.00403 -0.00346 2.17725 A21 2.08782 0.00028 0.00003 0.00129 0.00122 2.08904 A22 2.12758 -0.00009 0.00016 -0.00072 -0.00062 2.12697 A23 2.12874 -0.00036 0.00037 -0.00288 -0.00257 2.12617 A24 2.02682 0.00046 -0.00054 0.00377 0.00317 2.02999 D1 -0.00944 0.00007 -0.00018 0.00812 0.00794 -0.00150 D2 -3.12168 -0.00024 -0.00282 -0.00463 -0.00745 -3.12913 D3 3.12965 0.00044 0.00113 0.01378 0.01490 -3.13864 D4 0.01741 0.00013 -0.00151 0.00102 -0.00049 0.01692 D5 -2.18021 0.00009 -0.00607 0.04248 0.03641 -2.14380 D6 -0.11751 0.00027 -0.00640 0.04477 0.03837 -0.07913 D7 2.00168 0.00013 -0.00602 0.04089 0.03487 2.03655 D8 0.98965 -0.00021 -0.00861 0.03020 0.02159 1.01124 D9 3.05235 -0.00003 -0.00893 0.03250 0.02356 3.07591 D10 -1.11165 -0.00017 -0.00856 0.02861 0.02005 -1.09160 D11 0.98175 0.00013 -0.00027 0.00113 0.00086 0.98261 D12 -1.05947 -0.00010 -0.00003 -0.00237 -0.00241 -1.06188 D13 3.08944 0.00027 -0.00046 0.00419 0.00372 3.09317 D14 -1.12745 0.00009 -0.00014 -0.00058 -0.00071 -1.12816 D15 3.11452 -0.00014 0.00010 -0.00408 -0.00398 3.11054 D16 0.98024 0.00023 -0.00033 0.00248 0.00215 0.98239 D17 3.11548 -0.00020 0.00015 -0.00489 -0.00474 3.11074 D18 1.07427 -0.00043 0.00038 -0.00839 -0.00801 1.06625 D19 -1.06001 -0.00006 -0.00005 -0.00183 -0.00188 -1.06189 D20 -1.11521 -0.00026 -0.00777 0.01731 0.00954 -1.10567 D21 1.99102 0.00022 -0.00416 0.04241 0.03825 2.02928 D22 0.98499 -0.00028 -0.00795 0.01995 0.01200 0.99699 D23 -2.19197 0.00020 -0.00434 0.04505 0.04072 -2.15125 D24 3.04844 -0.00010 -0.00810 0.02146 0.01334 3.06178 D25 -0.12852 0.00038 -0.00450 0.04656 0.04206 -0.08646 D26 -3.11277 -0.00059 -0.00385 -0.01891 -0.02274 -3.13551 D27 0.01852 0.00023 -0.00134 0.00138 0.00005 0.01857 D28 -0.00793 -0.00009 -0.00010 0.00721 0.00710 -0.00082 D29 3.12337 0.00073 0.00241 0.02750 0.02989 -3.12992 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.093119 0.001800 NO RMS Displacement 0.024842 0.001200 NO Predicted change in Energy=-5.287180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086134 -0.095301 -0.813693 2 1 0 0.141237 -0.635772 -1.712809 3 1 0 -0.675957 -0.615653 -0.081444 4 6 0 0.330070 1.138366 -0.620324 5 1 0 0.917195 1.628297 -1.378703 6 6 0 0.061778 1.951744 0.622629 7 1 0 -0.446126 2.873783 0.352131 8 1 0 -0.587518 1.404801 1.296197 9 6 0 1.378412 2.304701 1.364136 10 1 0 2.039406 2.825429 0.676191 11 1 0 1.872470 1.387778 1.663411 12 6 0 1.115576 3.174423 2.569332 13 1 0 0.695191 4.143653 2.360114 14 6 0 1.356186 2.823138 3.814800 15 1 0 1.145867 3.477877 4.638998 16 1 0 1.784657 1.869079 4.061724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073413 0.000000 3 H 1.074637 1.824709 0.000000 4 C 1.316264 2.092068 2.092621 0.000000 5 H 2.072847 2.416557 3.042421 1.076980 0.000000 6 C 2.505053 3.486520 2.762517 1.509469 2.200382 7 H 3.210016 4.114116 3.523772 2.135374 2.530942 8 H 2.636917 3.707983 2.447029 2.141497 3.077207 9 C 3.556381 4.432220 3.852091 2.529316 2.862413 10 H 3.907473 4.614140 4.448399 2.729279 2.629653 11 H 3.488796 4.300091 3.681404 2.767065 3.197632 12 C 4.855931 5.814092 4.959928 3.864772 4.244625 13 H 5.352780 6.303846 5.521979 4.248303 4.511658 14 C 5.658668 6.632844 5.579929 4.854039 5.347226 15 H 6.634551 7.633927 6.508349 5.813717 6.299679 16 H 5.579278 6.505409 5.421656 4.956949 5.514409 6 7 8 9 10 6 C 0.000000 7 H 1.086872 0.000000 8 H 1.083710 1.751902 0.000000 9 C 1.551753 2.162625 2.163173 0.000000 10 H 2.162685 2.507035 3.050135 1.086894 0.000000 11 H 2.163305 3.050172 2.487303 1.083701 1.751945 12 C 2.528852 2.728604 2.766400 1.509304 2.135238 13 H 2.867845 2.635748 3.206022 2.200115 2.525911 14 C 3.553136 3.903968 3.483249 2.505000 3.212111 15 H 4.431202 4.612656 4.298440 3.486422 4.114357 16 H 3.847404 4.443748 3.672997 2.762569 3.527228 11 12 13 14 15 11 H 0.000000 12 C 2.141421 0.000000 13 H 3.076724 1.076988 0.000000 14 C 2.637287 1.316239 2.072869 0.000000 15 H 3.708178 2.092012 2.416542 1.073415 0.000000 16 H 2.447707 2.092564 3.042384 1.074610 1.824700 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 2.830287 0.612105 0.001739 2 1 0 3.787050 0.541732 -0.479787 3 1 0 2.649714 1.503318 0.574434 4 6 0 1.929536 -0.342354 -0.099290 5 1 0 2.147873 -1.222544 -0.680222 6 6 0 0.561017 -0.304279 0.536479 7 1 0 0.435102 -1.169299 1.182371 8 1 0 0.457263 0.582184 1.151171 9 6 0 -0.561868 -0.311786 -0.534507 10 1 0 -0.435789 -1.185581 -1.168482 11 1 0 -0.458619 0.566201 -1.161313 12 6 0 -1.929981 -0.341746 0.102178 13 1 0 -2.152594 -1.220300 0.683976 14 6 0 -2.828377 0.614233 -0.004929 15 1 0 -3.787189 0.546971 0.472957 16 1 0 -2.646490 1.500278 -0.585127 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5127457 1.4159853 1.3734866 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 213.1997158416 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) = -231.692588039 A.U. after 10 cycles Convg = 0.7151D-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 0.000020942 0.000119667 0.000005151 2 1 0.000000768 0.000046287 -0.000009491 3 1 0.000156034 -0.000000038 0.000052958 4 6 -0.000399159 -0.000054635 0.000165194 5 1 0.000111588 0.000041035 0.000055027 6 6 -0.000111214 -0.000321271 -0.000334818 7 1 0.000103698 0.000129629 -0.000037672 8 1 0.000057771 -0.000012156 -0.000018527 9 6 -0.000072379 0.000001220 0.000371873 10 1 -0.000085893 0.000096564 -0.000064201 11 1 -0.000084683 -0.000013192 0.000014980 12 6 0.000884387 0.000104518 -0.000014440 13 1 -0.000444393 -0.000164384 -0.000019073 14 6 0.000492717 0.000261708 -0.000138532 15 1 -0.000211067 -0.000072431 -0.000019778 16 1 -0.000419117 -0.000162523 -0.000008652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884387 RMS 0.000218149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000535341 RMS 0.000123171 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 5 6 7 DE= -2.43D-05 DEPred=-5.29D-05 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.13D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00223 0.00234 0.00584 0.01269 0.01645 Eigenvalues --- 0.02548 0.02734 0.03065 0.03688 0.04254 Eigenvalues --- 0.04401 0.05410 0.05536 0.09031 0.09388 Eigenvalues --- 0.12610 0.12669 0.15011 0.15999 0.16001 Eigenvalues --- 0.16002 0.16049 0.16127 0.20772 0.21974 Eigenvalues --- 0.22011 0.23679 0.27771 0.28266 0.32467 Eigenvalues --- 0.36041 0.36162 0.36359 0.36496 0.36831 Eigenvalues --- 0.36936 0.37074 0.37341 0.37501 0.37685 Eigenvalues --- 0.53788 0.569461000.000001000.000001000.00000 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 RFO step: Lambda=-4.47887303D-06. DIIS coeffs: 0.65106 0.34894 Iteration 1 RMS(Cart)= 0.01559655 RMS(Int)= 0.00012326 Iteration 2 RMS(Cart)= 0.00018405 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02846 -0.00002 -0.00002 0.00000 -0.00002 2.02844 R2 2.03077 -0.00005 0.00016 -0.00028 -0.00012 2.03065 R3 2.48738 -0.00022 -0.00043 0.00021 -0.00023 2.48715 R4 2.03520 0.00004 0.00029 -0.00025 0.00005 2.03524 R5 2.85248 -0.00032 -0.00033 -0.00089 -0.00122 2.85126 R6 2.05389 0.00007 0.00033 -0.00023 0.00010 2.05399 R7 2.04792 -0.00004 0.00025 -0.00041 -0.00016 2.04775 R8 2.93239 0.00012 -0.00076 0.00139 0.00063 2.93302 R9 2.05393 0.00003 0.00037 -0.00036 0.00001 2.05394 R10 2.04790 -0.00002 0.00020 -0.00033 -0.00013 2.04777 R11 2.85217 -0.00023 -0.00035 -0.00052 -0.00087 2.85130 R12 2.03521 0.00003 0.00032 -0.00029 0.00003 2.03524 R13 2.48733 -0.00019 -0.00031 0.00006 -0.00025 2.48708 R14 2.02846 -0.00002 0.00001 -0.00004 -0.00003 2.02843 R15 2.03072 -0.00002 0.00018 -0.00024 -0.00006 2.03065 A1 2.02997 0.00005 -0.00094 0.00131 0.00037 2.03033 A2 2.12702 -0.00003 0.00031 -0.00047 -0.00015 2.12688 A3 2.12619 -0.00002 0.00063 -0.00085 -0.00021 2.12597 A4 2.08897 0.00002 -0.00041 0.00066 0.00027 2.08924 A5 2.17706 0.00011 0.00082 -0.00063 0.00020 2.17726 A6 2.01707 -0.00013 -0.00050 0.00000 -0.00049 2.01658 A7 1.91267 0.00000 -0.00063 0.00103 0.00040 1.91307 A8 1.92446 0.00002 0.00112 -0.00084 0.00028 1.92474 A9 1.94468 0.00002 0.00103 -0.00190 -0.00087 1.94381 A10 1.87848 0.00006 -0.00080 0.00167 0.00088 1.87936 A11 1.89913 -0.00005 -0.00062 0.00028 -0.00034 1.89879 A12 1.90303 -0.00004 -0.00019 -0.00011 -0.00029 1.90274 A13 1.89919 -0.00007 -0.00062 0.00024 -0.00038 1.89881 A14 1.90322 -0.00008 -0.00008 -0.00036 -0.00044 1.90278 A15 1.94430 0.00011 0.00074 -0.00136 -0.00062 1.94368 A16 1.87854 0.00008 -0.00063 0.00149 0.00086 1.87940 A17 1.91266 -0.00005 -0.00085 0.00117 0.00032 1.91298 A18 1.92456 0.00000 0.00136 -0.00107 0.00030 1.92486 A19 2.01688 -0.00008 -0.00096 0.00069 -0.00025 2.01663 A20 2.17725 0.00006 0.00121 -0.00126 -0.00004 2.17721 A21 2.08904 0.00002 -0.00043 0.00056 0.00015 2.08919 A22 2.12697 -0.00002 0.00021 -0.00030 -0.00008 2.12688 A23 2.12617 -0.00002 0.00090 -0.00114 -0.00024 2.12593 A24 2.02999 0.00005 -0.00111 0.00148 0.00038 2.03037 D1 -0.00150 -0.00006 -0.00277 0.00123 -0.00154 -0.00304 D2 -3.12913 0.00002 0.00260 -0.00177 0.00083 -3.12830 D3 -3.13864 -0.00017 -0.00520 0.00276 -0.00244 -3.14107 D4 0.01692 -0.00009 0.00017 -0.00024 -0.00007 0.01685 D5 -2.14380 -0.00014 -0.01270 -0.01154 -0.02424 -2.16805 D6 -0.07913 -0.00005 -0.01339 -0.00937 -0.02275 -0.10189 D7 2.03655 -0.00008 -0.01217 -0.01135 -0.02351 2.01303 D8 1.01124 -0.00006 -0.00753 -0.01444 -0.02197 0.98927 D9 3.07591 0.00002 -0.00822 -0.01227 -0.02049 3.05542 D10 -1.09160 -0.00001 -0.00700 -0.01425 -0.02125 -1.11284 D11 0.98261 -0.00001 -0.00030 -0.00270 -0.00301 0.97960 D12 -1.06188 -0.00002 0.00084 -0.00442 -0.00358 -1.06546 D13 3.09317 -0.00004 -0.00130 -0.00195 -0.00325 3.08991 D14 -1.12816 0.00002 0.00025 -0.00297 -0.00272 -1.13088 D15 3.11054 0.00000 0.00139 -0.00469 -0.00330 3.10724 D16 0.98239 -0.00002 -0.00075 -0.00222 -0.00297 0.97943 D17 3.11074 0.00000 0.00165 -0.00507 -0.00341 3.10733 D18 1.06625 -0.00002 0.00280 -0.00679 -0.00399 1.06226 D19 -1.06189 -0.00004 0.00066 -0.00432 -0.00366 -1.06555 D20 -1.10567 0.00013 -0.00333 -0.00244 -0.00576 -1.11143 D21 2.02928 -0.00016 -0.01335 -0.00484 -0.01819 2.01109 D22 0.99699 0.00008 -0.00419 -0.00224 -0.00643 0.99056 D23 -2.15125 -0.00021 -0.01421 -0.00464 -0.01885 -2.17010 D24 3.06178 0.00015 -0.00466 -0.00034 -0.00500 3.05678 D25 -0.08646 -0.00014 -0.01468 -0.00275 -0.01742 -0.10388 D26 -3.13551 0.00034 0.00794 0.00237 0.01031 -3.12521 D27 0.01857 -0.00024 -0.00002 -0.00115 -0.00117 0.01740 D28 -0.00082 0.00004 -0.00248 -0.00012 -0.00260 -0.00342 D29 -3.12992 -0.00054 -0.01043 -0.00364 -0.01407 3.13919 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.054841 0.001800 NO RMS Displacement 0.015587 0.001200 NO Predicted change in Energy=-1.419100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077314 -0.096095 -0.804755 2 1 0 0.145294 -0.635317 -1.705798 3 1 0 -0.646937 -0.623769 -0.061922 4 6 0 0.321837 1.144521 -0.620942 5 1 0 0.890841 1.641368 -1.388612 6 6 0 0.060293 1.956624 0.623498 7 1 0 -0.444793 2.881221 0.356269 8 1 0 -0.587983 1.410806 1.298822 9 6 0 1.381422 2.303571 1.360534 10 1 0 2.042599 2.820118 0.669611 11 1 0 1.871003 1.384222 1.659474 12 6 0 1.126206 3.175894 2.564911 13 1 0 0.715241 4.148988 2.354842 14 6 0 1.350147 2.817818 3.811414 15 1 0 1.137436 3.471647 4.635700 16 1 0 1.757018 1.854724 4.059644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073403 0.000000 3 H 1.074574 1.824854 0.000000 4 C 1.316144 2.091866 2.092337 0.000000 5 H 2.072918 2.416556 3.042320 1.077005 0.000000 6 C 2.504495 3.485829 2.761955 1.508824 2.199496 7 H 3.216742 4.119025 3.535633 2.135133 2.523047 8 H 2.637531 3.708377 2.448386 2.141069 3.076099 9 C 3.546094 4.423514 3.834962 2.528313 2.870015 10 H 3.895136 4.602431 4.430474 2.726569 2.636718 11 H 3.472707 4.287384 3.651746 2.767249 3.212112 12 C 4.848610 5.807450 4.947901 3.863049 4.247412 13 H 5.350881 6.301049 5.520461 4.246986 4.509151 14 C 5.642477 6.619324 5.552980 4.848002 5.351193 15 H 6.618379 7.620112 6.482597 5.806290 6.301037 16 H 5.552733 6.483694 5.376730 4.946920 5.520804 6 7 8 9 10 6 C 0.000000 7 H 1.086924 0.000000 8 H 1.083624 1.752436 0.000000 9 C 1.552088 2.162704 2.163191 0.000000 10 H 2.162703 2.507795 3.049923 1.086900 0.000000 11 H 2.163229 3.049960 2.485435 1.083631 1.752447 12 C 2.528216 2.726347 2.767121 1.508843 2.135068 13 H 2.869316 2.635755 3.211108 2.199548 2.523446 14 C 3.545164 3.894079 3.471188 2.504444 3.217207 15 H 4.421911 4.600606 4.284728 3.485777 4.119911 16 H 3.833583 4.429069 3.649415 2.761834 3.536363 11 12 13 14 15 11 H 0.000000 12 C 2.141175 0.000000 13 H 3.076240 1.077002 0.000000 14 C 2.637676 1.316106 2.072853 0.000000 15 H 3.708556 2.091832 2.416475 1.073399 0.000000 16 H 2.448506 2.092281 3.042252 1.074576 1.824873 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 2.821401 0.617689 -0.001729 2 1 0 3.780495 0.547285 -0.478569 3 1 0 2.630563 1.517063 0.554524 4 6 0 1.929288 -0.345949 -0.089894 5 1 0 2.156517 -1.233411 -0.656213 6 6 0 0.558250 -0.308772 0.538931 7 1 0 0.427417 -1.176497 1.180289 8 1 0 0.451936 0.575600 1.156042 9 6 0 -0.558594 -0.310703 -0.538860 10 1 0 -0.427675 -1.180594 -1.177217 11 1 0 -0.452481 0.571583 -1.158996 12 6 0 -1.929557 -0.346131 0.090275 13 1 0 -2.156041 -1.231141 0.660709 14 6 0 -2.821076 0.617878 0.000726 15 1 0 -3.779067 0.550019 0.480136 16 1 0 -2.629935 1.516024 -0.557406 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4113104 1.4221057 1.3776021 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 213.3021368126 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) = -231.692601759 A.U. after 10 cycles Convg = 0.2659D-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 0.000029561 0.000037749 -0.000042317 2 1 0.000025127 -0.000005085 0.000025389 3 1 0.000014571 -0.000009133 0.000016789 4 6 -0.000195077 0.000010997 -0.000099319 5 1 0.000065962 -0.000019962 0.000007685 6 6 -0.000056280 -0.000115662 -0.000089312 7 1 0.000039719 -0.000003212 0.000015648 8 1 0.000019778 0.000028554 0.000047394 9 6 0.000135657 0.000108709 0.000146725 10 1 -0.000028598 -0.000025706 -0.000039763 11 1 -0.000021928 -0.000017636 -0.000039403 12 6 -0.000055615 -0.000050055 0.000036453 13 1 0.000048500 0.000044134 -0.000012265 14 6 -0.000141431 -0.000013713 0.000032357 15 1 0.000057270 0.000012287 -0.000007731 16 1 0.000062783 0.000017736 0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195077 RMS 0.000062273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121198 RMS 0.000034590 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 5 6 7 8 DE= -1.37D-05 DEPred=-1.42D-05 R= 9.67D-01 SS= 1.41D+00 RLast= 6.73D-02 DXNew= 2.4000D+00 2.0193D-01 Trust test= 9.67D-01 RLast= 6.73D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00199 0.00232 0.00576 0.01373 0.01620 Eigenvalues --- 0.02540 0.02821 0.03100 0.04098 0.04268 Eigenvalues --- 0.04474 0.05445 0.05543 0.09024 0.09298 Eigenvalues --- 0.12658 0.12665 0.15233 0.15997 0.16000 Eigenvalues --- 0.16002 0.16061 0.16125 0.20954 0.21979 Eigenvalues --- 0.22009 0.23721 0.27877 0.28306 0.32435 Eigenvalues --- 0.36040 0.36161 0.36389 0.36503 0.36830 Eigenvalues --- 0.36939 0.37089 0.37362 0.37500 0.37687 Eigenvalues --- 0.53803 0.569321000.000001000.000001000.00000 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 RFO step: Lambda=-2.98273971D-07. DIIS coeffs: 0.83865 0.09390 0.06745 Iteration 1 RMS(Cart)= 0.00308088 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02844 -0.00001 0.00000 -0.00003 -0.00003 2.02841 R2 2.03065 0.00001 0.00005 -0.00004 0.00001 2.03066 R3 2.48715 -0.00004 -0.00005 -0.00003 -0.00007 2.48708 R4 2.03524 0.00002 0.00005 0.00000 0.00005 2.03529 R5 2.85126 0.00006 0.00013 -0.00008 0.00005 2.85131 R6 2.05399 -0.00003 0.00005 -0.00011 -0.00007 2.05392 R7 2.04775 0.00000 0.00007 -0.00009 -0.00002 2.04773 R8 2.93302 0.00012 -0.00025 0.00069 0.00044 2.93346 R9 2.05394 0.00000 0.00007 -0.00010 -0.00003 2.05392 R10 2.04777 -0.00001 0.00006 -0.00010 -0.00004 2.04773 R11 2.85130 0.00005 0.00007 -0.00001 0.00006 2.85136 R12 2.03524 0.00002 0.00006 0.00000 0.00006 2.03530 R13 2.48708 0.00002 -0.00002 0.00005 0.00003 2.48711 R14 2.02843 -0.00001 0.00001 -0.00003 -0.00003 2.02841 R15 2.03065 0.00001 0.00004 -0.00003 0.00002 2.03067 A1 2.03033 0.00000 -0.00024 0.00029 0.00005 2.03038 A2 2.12688 0.00000 0.00008 -0.00008 0.00001 2.12688 A3 2.12597 0.00000 0.00016 -0.00021 -0.00006 2.12592 A4 2.08924 -0.00003 -0.00012 0.00001 -0.00011 2.08913 A5 2.17726 0.00004 0.00013 0.00000 0.00013 2.17739 A6 2.01658 -0.00001 -0.00002 -0.00006 -0.00007 2.01651 A7 1.91307 -0.00002 -0.00019 0.00015 -0.00004 1.91303 A8 1.92474 0.00003 0.00017 0.00041 0.00058 1.92532 A9 1.94381 0.00006 0.00034 -0.00026 0.00008 1.94389 A10 1.87936 0.00002 -0.00030 0.00044 0.00014 1.87950 A11 1.89879 -0.00004 -0.00006 -0.00036 -0.00043 1.89836 A12 1.90274 -0.00006 0.00001 -0.00036 -0.00035 1.90239 A13 1.89881 -0.00005 -0.00006 -0.00038 -0.00044 1.89837 A14 1.90278 -0.00005 0.00005 -0.00045 -0.00040 1.90238 A15 1.94368 0.00004 0.00024 -0.00018 0.00006 1.94374 A16 1.87940 0.00001 -0.00026 0.00035 0.00009 1.87949 A17 1.91298 0.00001 -0.00022 0.00047 0.00026 1.91324 A18 1.92486 0.00002 0.00022 0.00020 0.00042 1.92528 A19 2.01663 -0.00003 -0.00015 0.00003 -0.00011 2.01652 A20 2.17721 0.00005 0.00024 -0.00007 0.00017 2.17738 A21 2.08919 -0.00002 -0.00011 0.00006 -0.00004 2.08915 A22 2.12688 0.00000 0.00005 -0.00004 0.00002 2.12690 A23 2.12593 0.00000 0.00021 -0.00024 -0.00003 2.12591 A24 2.03037 -0.00001 -0.00028 0.00028 0.00000 2.03038 D1 -0.00304 0.00000 -0.00029 -0.00078 -0.00106 -0.00410 D2 -3.12830 0.00006 0.00037 0.00280 0.00316 -3.12514 D3 -3.14107 -0.00005 -0.00061 -0.00204 -0.00265 3.13946 D4 0.01685 0.00001 0.00004 0.00154 0.00158 0.01843 D5 -2.16805 -0.00005 0.00146 -0.00761 -0.00615 -2.17420 D6 -0.10189 -0.00002 0.00108 -0.00674 -0.00566 -0.10754 D7 2.01303 -0.00003 0.00144 -0.00709 -0.00565 2.00739 D8 0.98927 0.00001 0.00209 -0.00417 -0.00208 0.98718 D9 3.05542 0.00004 0.00172 -0.00330 -0.00158 3.05384 D10 -1.11284 0.00003 0.00208 -0.00365 -0.00158 -1.11442 D11 0.97960 -0.00004 0.00043 -0.00225 -0.00182 0.97778 D12 -1.06546 0.00000 0.00074 -0.00219 -0.00145 -1.06691 D13 3.08991 -0.00003 0.00027 -0.00202 -0.00175 3.08817 D14 -1.13088 -0.00003 0.00049 -0.00203 -0.00154 -1.13243 D15 3.10724 0.00001 0.00080 -0.00198 -0.00118 3.10606 D16 0.97943 -0.00002 0.00033 -0.00181 -0.00147 0.97795 D17 3.10733 0.00000 0.00087 -0.00215 -0.00128 3.10605 D18 1.06226 0.00004 0.00118 -0.00209 -0.00091 1.06135 D19 -1.06555 0.00001 0.00072 -0.00192 -0.00121 -1.06676 D20 -1.11143 -0.00002 0.00029 -0.00414 -0.00385 -1.11529 D21 2.01109 0.00002 0.00035 -0.00295 -0.00259 2.00850 D22 0.99056 -0.00004 0.00023 -0.00442 -0.00419 0.98637 D23 -2.17010 -0.00001 0.00030 -0.00323 -0.00293 -2.17304 D24 3.05678 -0.00001 -0.00009 -0.00358 -0.00368 3.05311 D25 -0.10388 0.00003 -0.00003 -0.00239 -0.00242 -0.10630 D26 -3.12521 -0.00007 -0.00013 -0.00173 -0.00185 -3.12706 D27 0.01740 0.00004 0.00019 0.00058 0.00076 0.01816 D28 -0.00342 -0.00003 -0.00006 -0.00049 -0.00055 -0.00397 D29 3.13919 0.00007 0.00025 0.00182 0.00207 3.14126 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010984 0.001800 NO RMS Displacement 0.003082 0.001200 NO Predicted change in Energy=-8.762471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075497 -0.096103 -0.804306 2 1 0 0.148429 -0.635179 -1.705091 3 1 0 -0.641333 -0.625771 -0.059993 4 6 0 0.319125 1.146105 -0.621760 5 1 0 0.886521 1.644076 -1.389927 6 6 0 0.058946 1.957043 0.623758 7 1 0 -0.445388 2.882377 0.357805 8 1 0 -0.589073 1.411330 1.299398 9 6 0 1.380953 2.302641 1.360346 10 1 0 2.042278 2.817915 0.668639 11 1 0 1.869244 1.382566 1.659093 12 6 0 1.127333 3.175844 2.564462 13 1 0 0.721054 4.150791 2.353716 14 6 0 1.348558 2.817203 3.811304 15 1 0 1.138655 3.472489 4.635135 16 1 0 1.752504 1.853015 4.060108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073387 0.000000 3 H 1.074579 1.824873 0.000000 4 C 1.316104 2.091821 2.092273 0.000000 5 H 2.072837 2.416425 3.042247 1.077030 0.000000 6 C 2.504565 3.485851 2.762034 1.508849 2.199489 7 H 3.218488 4.120844 3.538368 2.135104 2.522288 8 H 2.638500 3.709321 2.449583 2.141498 3.076364 9 C 3.544141 4.421177 3.831788 2.528596 2.870918 10 H 3.891791 4.598382 4.426245 2.725680 2.636544 11 H 3.469411 4.283717 3.645774 2.767864 3.214134 12 C 4.847787 5.806137 4.946536 3.863295 4.247528 13 H 5.351982 6.301375 5.522467 4.247722 4.508421 14 C 5.640846 6.617391 5.549836 4.848129 5.351869 15 H 6.617895 7.619183 6.481383 5.806775 6.301431 16 H 5.550061 6.480871 5.371226 4.947139 5.522360 6 7 8 9 10 6 C 0.000000 7 H 1.086889 0.000000 8 H 1.083615 1.752489 0.000000 9 C 1.552321 2.162569 2.163135 0.000000 10 H 2.162573 2.507839 3.049648 1.086885 0.000000 11 H 2.163128 3.049640 2.484660 1.083612 1.752475 12 C 2.528490 2.725602 2.767661 1.508874 2.135271 13 H 2.871180 2.636878 3.214447 2.199525 2.522237 14 C 3.544492 3.892190 3.469952 2.504599 3.218322 15 H 4.421934 4.599237 4.284923 3.485899 4.120449 16 H 3.832422 4.426891 3.646861 2.762051 3.537947 11 12 13 14 15 11 H 0.000000 12 C 2.141488 0.000000 13 H 3.076348 1.077032 0.000000 14 C 2.638429 1.316123 2.072868 0.000000 15 H 3.709227 2.091845 2.416477 1.073386 0.000000 16 H 2.449454 2.092289 3.042275 1.074585 1.824873 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 -2.820351 0.618229 0.002118 2 1 0 -3.778896 0.548825 0.480169 3 1 0 -2.628176 1.518582 -0.552096 4 6 0 -1.929744 -0.346965 0.087852 5 1 0 -2.157404 -1.234312 0.654225 6 6 0 -0.557994 -0.309810 -0.539482 7 1 0 -0.425583 -1.178822 -1.178711 8 1 0 -0.451100 0.573362 -1.158192 9 6 0 0.557869 -0.308924 0.539662 10 1 0 0.425485 -1.176896 1.180301 11 1 0 0.450940 0.575239 1.156944 12 6 0 1.929554 -0.346831 -0.087827 13 1 0 2.157579 -1.235353 -0.652214 14 6 0 2.820492 0.618133 -0.002662 15 1 0 3.779628 0.547463 -0.479340 16 1 0 2.628568 1.518918 0.550950 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4013556 1.4226532 1.3779081 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 213.3046360469 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) = -231.692602178 A.U. after 14 cycles Convg = 0.2333D-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 0.000037803 -0.000018199 0.000007625 2 1 -0.000032209 0.000009278 -0.000010958 3 1 -0.000036879 0.000005057 -0.000012989 4 6 0.000150806 -0.000051237 0.000075086 5 1 -0.000054659 0.000025203 -0.000029369 6 6 -0.000113254 0.000025140 -0.000075782 7 1 -0.000010714 -0.000000706 0.000026759 8 1 -0.000002338 0.000000424 0.000000087 9 6 0.000032880 0.000008395 0.000023785 10 1 0.000006308 -0.000002106 0.000013019 11 1 0.000002862 -0.000004335 -0.000001488 12 6 0.000017720 -0.000000990 -0.000001976 13 1 -0.000008091 -0.000003929 0.000000319 14 6 0.000047732 0.000028644 -0.000021047 15 1 -0.000023950 -0.000012664 0.000000852 16 1 -0.000014017 -0.000007975 0.000006076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150806 RMS 0.000037383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062722 RMS 0.000017371 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 5 6 7 8 9 DE= -4.19D-07 DEPred=-8.76D-07 R= 4.79D-01 Trust test= 4.79D-01 RLast= 1.51D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00204 0.00232 0.00555 0.01505 0.01885 Eigenvalues --- 0.02557 0.03061 0.03516 0.04144 0.04343 Eigenvalues --- 0.04544 0.05444 0.05546 0.08989 0.09071 Eigenvalues --- 0.12638 0.12726 0.15127 0.15998 0.16001 Eigenvalues --- 0.16002 0.16065 0.16122 0.20876 0.22000 Eigenvalues --- 0.22080 0.23878 0.27960 0.28410 0.31563 Eigenvalues --- 0.36035 0.36156 0.36373 0.36497 0.36839 Eigenvalues --- 0.36940 0.37093 0.37358 0.37496 0.37687 Eigenvalues --- 0.53855 0.568811000.000001000.000001000.00000 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 RFO step: Lambda=-8.02369761D-08. DIIS coeffs: 0.68722 0.32515 -0.00225 -0.01012 Iteration 1 RMS(Cart)= 0.00086314 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02841 0.00000 0.00001 -0.00002 -0.00001 2.02840 R2 2.03066 0.00001 -0.00001 0.00003 0.00002 2.03068 R3 2.48708 0.00002 0.00003 -0.00003 0.00001 2.48708 R4 2.03529 0.00000 -0.00002 0.00004 0.00001 2.03531 R5 2.85131 0.00000 -0.00002 0.00007 0.00005 2.85136 R6 2.05392 0.00000 0.00001 -0.00003 -0.00001 2.05391 R7 2.04773 0.00000 0.00000 0.00001 0.00001 2.04774 R8 2.93346 0.00006 -0.00011 0.00030 0.00019 2.93365 R9 2.05392 -0.00001 0.00000 -0.00001 -0.00001 2.05390 R10 2.04773 0.00000 0.00000 0.00001 0.00001 2.04774 R11 2.85136 -0.00001 -0.00002 0.00002 0.00000 2.85136 R12 2.03530 0.00000 -0.00003 0.00003 0.00001 2.03530 R13 2.48711 -0.00001 0.00000 -0.00002 -0.00002 2.48709 R14 2.02841 0.00000 0.00001 -0.00002 -0.00001 2.02840 R15 2.03067 0.00000 -0.00001 0.00002 0.00001 2.03068 A1 2.03038 -0.00001 0.00002 -0.00005 -0.00003 2.03035 A2 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A3 2.12592 0.00000 0.00000 0.00002 0.00001 2.12593 A4 2.08913 0.00000 0.00005 -0.00006 -0.00001 2.08911 A5 2.17739 0.00000 -0.00006 0.00011 0.00005 2.17743 A6 2.01651 0.00000 0.00003 -0.00004 0.00000 2.01650 A7 1.91303 0.00003 0.00003 0.00011 0.00014 1.91317 A8 1.92532 0.00001 -0.00021 0.00027 0.00007 1.92538 A9 1.94389 -0.00004 -0.00006 0.00000 -0.00006 1.94383 A10 1.87950 -0.00001 -0.00001 -0.00005 -0.00006 1.87944 A11 1.89836 0.00001 0.00015 -0.00018 -0.00003 1.89833 A12 1.90239 0.00001 0.00011 -0.00016 -0.00005 1.90234 A13 1.89837 0.00001 0.00015 -0.00017 -0.00002 1.89835 A14 1.90238 0.00000 0.00012 -0.00016 -0.00004 1.90235 A15 1.94374 0.00001 -0.00005 0.00014 0.00009 1.94383 A16 1.87949 0.00000 0.00000 -0.00005 -0.00004 1.87944 A17 1.91324 -0.00001 -0.00005 -0.00002 -0.00007 1.91316 A18 1.92528 0.00000 -0.00017 0.00025 0.00008 1.92536 A19 2.01652 0.00000 0.00006 -0.00009 -0.00003 2.01650 A20 2.17738 0.00000 -0.00009 0.00013 0.00004 2.17742 A21 2.08915 0.00000 0.00003 -0.00005 -0.00002 2.08913 A22 2.12690 0.00000 -0.00001 0.00002 0.00000 2.12690 A23 2.12591 0.00000 -0.00002 0.00005 0.00002 2.12593 A24 2.03038 0.00000 0.00004 -0.00006 -0.00003 2.03035 D1 -0.00410 0.00000 0.00039 0.00003 0.00043 -0.00367 D2 -3.12514 -0.00006 -0.00106 -0.00048 -0.00153 -3.12667 D3 3.13946 0.00006 0.00095 0.00072 0.00167 3.14113 D4 0.01843 0.00001 -0.00050 0.00021 -0.00029 0.01813 D5 -2.17420 0.00002 0.00199 -0.00044 0.00155 -2.17265 D6 -0.10754 0.00003 0.00188 -0.00028 0.00160 -0.10594 D7 2.00739 0.00002 0.00183 -0.00029 0.00154 2.00892 D8 0.98718 -0.00003 0.00060 -0.00094 -0.00034 0.98684 D9 3.05384 -0.00002 0.00048 -0.00077 -0.00029 3.05355 D10 -1.11442 -0.00002 0.00043 -0.00078 -0.00035 -1.11476 D11 0.97778 0.00001 0.00054 -0.00083 -0.00029 0.97750 D12 -1.06691 0.00001 0.00039 -0.00059 -0.00020 -1.06711 D13 3.08817 0.00000 0.00054 -0.00088 -0.00033 3.08783 D14 -1.13243 -0.00001 0.00044 -0.00084 -0.00040 -1.13283 D15 3.10606 -0.00001 0.00029 -0.00060 -0.00032 3.10575 D16 0.97795 -0.00001 0.00045 -0.00090 -0.00045 0.97750 D17 3.10605 0.00000 0.00031 -0.00059 -0.00028 3.10577 D18 1.06135 0.00000 0.00015 -0.00035 -0.00019 1.06116 D19 -1.06676 -0.00001 0.00031 -0.00064 -0.00033 -1.06708 D20 -1.11529 0.00000 0.00123 -0.00040 0.00083 -1.11446 D21 2.00850 0.00000 0.00097 -0.00039 0.00059 2.00908 D22 0.98637 0.00001 0.00135 -0.00054 0.00081 0.98717 D23 -2.17304 0.00000 0.00110 -0.00053 0.00057 -2.17247 D24 3.05311 0.00000 0.00122 -0.00046 0.00076 3.05386 D25 -0.10630 0.00000 0.00097 -0.00045 0.00052 -0.10578 D26 -3.12706 0.00003 0.00048 0.00014 0.00062 -3.12644 D27 0.01816 -0.00001 -0.00025 0.00021 -0.00004 0.01813 D28 -0.00397 0.00002 0.00021 0.00016 0.00037 -0.00360 D29 3.14126 -0.00002 -0.00052 0.00023 -0.00029 3.14097 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002381 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-1.963953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075731 -0.096136 -0.804932 2 1 0 0.147406 -0.634671 -1.706230 3 1 0 -0.642581 -0.625630 -0.061253 4 6 0 0.319852 1.145652 -0.621580 5 1 0 0.886924 1.643950 -1.389784 6 6 0 0.059199 1.956491 0.623936 7 1 0 -0.445407 2.881695 0.358074 8 1 0 -0.588700 1.410576 1.299534 9 6 0 1.381109 2.302484 1.360725 10 1 0 2.042451 2.817710 0.669006 11 1 0 1.869513 1.382525 1.659665 12 6 0 1.127282 3.175966 2.564596 13 1 0 0.720195 4.150524 2.353594 14 6 0 1.348970 2.817936 3.811521 15 1 0 1.138356 3.473211 4.635175 16 1 0 1.753472 1.854059 4.060644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074589 1.824859 0.000000 4 C 1.316108 2.091829 2.092291 0.000000 5 H 2.072837 2.416430 3.042265 1.077037 0.000000 6 C 2.504625 3.485910 2.762124 1.508877 2.199517 7 H 3.218186 4.120389 3.537802 2.135226 2.522325 8 H 2.638578 3.709380 2.449649 2.141572 3.076420 9 C 3.544832 4.422117 3.832910 2.528649 2.871095 10 H 3.892260 4.599117 4.427106 2.725572 2.636583 11 H 3.470540 4.285321 3.647582 2.767966 3.214492 12 C 4.848465 5.806984 4.947689 3.863398 4.247584 13 H 5.352001 6.301456 5.522707 4.247493 4.508169 14 C 5.642095 6.618899 5.551829 4.848506 5.352131 15 H 6.618837 7.620373 6.482952 5.806974 6.301550 16 H 5.551853 6.483059 5.374008 4.947760 5.522881 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.083618 1.752446 0.000000 9 C 1.552423 2.162627 2.163190 0.000000 10 H 2.162641 2.508029 3.049680 1.086879 0.000000 11 H 2.163193 3.049672 2.484611 1.083617 1.752447 12 C 2.528652 2.725561 2.767955 1.508876 2.135215 13 H 2.870961 2.636409 3.214275 2.199511 2.522417 14 C 3.544897 3.892319 3.470635 2.504621 3.218123 15 H 4.422110 4.599107 4.285287 3.485907 4.120384 16 H 3.833016 4.427202 3.647763 2.762118 3.537703 11 12 13 14 15 11 H 0.000000 12 C 2.141551 0.000000 13 H 3.076409 1.077036 0.000000 14 C 2.638533 1.316113 2.072849 0.000000 15 H 3.709342 2.091834 2.416449 1.073382 0.000000 16 H 2.449594 2.092298 3.042275 1.074590 1.824858 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 -2.821027 0.617748 0.002224 2 1 0 -3.779904 0.547382 0.479456 3 1 0 -2.629586 1.518003 -0.552423 4 6 0 -1.929686 -0.346742 0.088320 5 1 0 -2.157240 -1.234664 0.653849 6 6 0 -0.558116 -0.309063 -0.539441 7 1 0 -0.425730 -1.177546 -1.179382 8 1 0 -0.451378 0.574576 -1.157516 9 6 0 0.558101 -0.308905 0.539483 10 1 0 0.425734 -1.177192 1.179690 11 1 0 0.451380 0.574924 1.157288 12 6 0 1.929674 -0.346759 -0.088259 13 1 0 2.157121 -1.234716 -0.653772 14 6 0 2.821066 0.617700 -0.002286 15 1 0 3.779869 0.547305 -0.479663 16 1 0 2.629664 1.518049 0.552224 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4100292 1.4221944 1.3775952 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 213.2965754392 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) = -231.692602363 A.U. after 8 cycles Convg = 0.5153D-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 -0.000023142 0.000004660 -0.000003620 2 1 0.000005151 -0.000002918 0.000001483 3 1 0.000008675 -0.000005527 0.000003462 4 6 0.000001925 0.000016334 0.000013572 5 1 0.000005200 -0.000000629 0.000007105 6 6 -0.000013662 0.000004696 -0.000010475 7 1 -0.000005928 -0.000004120 -0.000002071 8 1 0.000000035 -0.000007186 -0.000005865 9 6 0.000023292 0.000011568 0.000006029 10 1 0.000004957 -0.000001546 0.000000725 11 1 0.000000549 0.000001601 0.000006199 12 6 -0.000011215 -0.000014217 -0.000013512 13 1 -0.000000956 -0.000002341 -0.000001445 14 6 0.000006678 -0.000001135 -0.000004065 15 1 0.000003141 0.000002209 0.000000844 16 1 -0.000004698 -0.000001450 0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023292 RMS 0.000008068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024947 RMS 0.000006019 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -1.85D-07 DEPred=-1.96D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 4.19D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00214 0.00232 0.00516 0.01520 0.01826 Eigenvalues --- 0.02565 0.03075 0.04104 0.04143 0.04380 Eigenvalues --- 0.04577 0.05473 0.05547 0.09063 0.09227 Eigenvalues --- 0.12688 0.12729 0.15217 0.15998 0.16001 Eigenvalues --- 0.16003 0.16081 0.16120 0.20914 0.21957 Eigenvalues --- 0.22010 0.23547 0.27724 0.28132 0.31641 Eigenvalues --- 0.36038 0.36158 0.36385 0.36511 0.36836 Eigenvalues --- 0.36940 0.37096 0.37374 0.37504 0.37702 Eigenvalues --- 0.53818 0.569781000.000001000.000001000.00000 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: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.78492 0.14602 0.07684 -0.00116 -0.00663 Iteration 1 RMS(Cart)= 0.00024873 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R3 2.48708 0.00001 0.00001 0.00000 0.00001 2.48710 R4 2.03531 0.00000 -0.00001 0.00001 -0.00001 2.03530 R5 2.85136 -0.00002 -0.00002 -0.00005 -0.00007 2.85130 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04774 0.00000 -0.00001 0.00000 0.00000 2.04774 R8 2.93365 0.00002 -0.00005 0.00011 0.00005 2.93371 R9 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R10 2.04774 0.00000 0.00000 0.00001 0.00000 2.04774 R11 2.85136 -0.00002 0.00000 -0.00005 -0.00006 2.85130 R12 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R13 2.48709 0.00000 0.00001 -0.00001 0.00000 2.48709 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 A1 2.03035 0.00000 0.00002 -0.00003 0.00000 2.03035 A2 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A3 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A4 2.08911 0.00001 0.00002 0.00000 0.00002 2.08914 A5 2.17743 0.00000 -0.00003 0.00002 -0.00001 2.17742 A6 2.01650 0.00000 0.00001 -0.00002 -0.00001 2.01649 A7 1.91317 0.00000 -0.00001 0.00002 0.00000 1.91318 A8 1.92538 0.00000 -0.00007 0.00001 -0.00006 1.92533 A9 1.94383 -0.00001 -0.00002 -0.00003 -0.00004 1.94378 A10 1.87944 0.00000 0.00003 -0.00002 0.00001 1.87945 A11 1.89833 0.00001 0.00005 0.00002 0.00007 1.89839 A12 1.90234 0.00001 0.00004 -0.00001 0.00003 1.90237 A13 1.89835 0.00001 0.00004 0.00000 0.00004 1.89839 A14 1.90235 0.00001 0.00003 -0.00001 0.00002 1.90237 A15 1.94383 -0.00001 -0.00004 0.00000 -0.00004 1.94379 A16 1.87944 0.00000 0.00002 -0.00002 0.00000 1.87945 A17 1.91316 0.00000 0.00002 -0.00001 0.00001 1.91318 A18 1.92536 0.00000 -0.00007 0.00003 -0.00004 1.92532 A19 2.01650 0.00000 0.00003 -0.00003 0.00000 2.01649 A20 2.17742 0.00000 -0.00004 0.00004 0.00000 2.17742 A21 2.08913 0.00000 0.00002 -0.00001 0.00001 2.08914 A22 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12690 A23 2.12593 0.00000 -0.00002 0.00003 0.00001 2.12594 A24 2.03035 0.00000 0.00003 -0.00003 0.00000 2.03035 D1 -0.00367 0.00000 0.00002 0.00009 0.00011 -0.00356 D2 -3.12667 0.00001 0.00007 0.00005 0.00011 -3.12655 D3 3.14113 -0.00001 -0.00010 -0.00012 -0.00022 3.14091 D4 0.01813 -0.00001 -0.00005 -0.00016 -0.00021 0.01792 D5 -2.17265 0.00000 0.00014 0.00036 0.00050 -2.17215 D6 -0.10594 0.00000 0.00012 0.00035 0.00048 -0.10547 D7 2.00892 0.00000 0.00011 0.00034 0.00045 2.00937 D8 0.98684 0.00000 0.00019 0.00031 0.00050 0.98735 D9 3.05355 0.00000 0.00017 0.00031 0.00048 3.05403 D10 -1.11476 0.00000 0.00015 0.00030 0.00045 -1.11432 D11 0.97750 0.00000 0.00017 -0.00026 -0.00009 0.97741 D12 -1.06711 0.00000 0.00010 -0.00023 -0.00013 -1.06724 D13 3.08783 0.00000 0.00019 -0.00026 -0.00007 3.08776 D14 -1.13283 0.00000 0.00017 -0.00027 -0.00011 -1.13294 D15 3.10575 0.00000 0.00010 -0.00025 -0.00015 3.10560 D16 0.97750 0.00000 0.00019 -0.00028 -0.00009 0.97741 D17 3.10577 0.00000 0.00009 -0.00026 -0.00017 3.10560 D18 1.06116 -0.00001 0.00002 -0.00023 -0.00021 1.06095 D19 -1.06708 0.00000 0.00011 -0.00027 -0.00015 -1.06724 D20 -1.11446 0.00000 0.00011 0.00005 0.00016 -1.11430 D21 2.00908 0.00000 0.00017 0.00014 0.00030 2.00939 D22 0.98717 0.00000 0.00015 0.00005 0.00020 0.98737 D23 -2.17247 0.00000 0.00020 0.00014 0.00034 -2.17213 D24 3.05386 0.00000 0.00014 0.00004 0.00018 3.05405 D25 -0.10578 0.00000 0.00020 0.00013 0.00033 -0.10545 D26 -3.12644 0.00000 -0.00008 -0.00006 -0.00014 -3.12658 D27 0.01813 -0.00001 -0.00005 -0.00018 -0.00023 0.01789 D28 -0.00360 0.00000 -0.00001 0.00003 0.00001 -0.00359 D29 3.14097 0.00000 0.00001 -0.00009 -0.00008 3.14088 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.154372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8624 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8067 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6973 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7578 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.537 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6168 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3164 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3731 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6839 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7661 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9961 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7674 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9964 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3734 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6841 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6162 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3149 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5367 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7572 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6981 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8625 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8068 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3304 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2104 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.1449 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9735 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.039 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -124.4837 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.0702 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1029 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 56.542 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.9556 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8713 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.0066 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1409 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.9197 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.9062 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9463 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.0069 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.9475 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 60.8001 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1394 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8538 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1119 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.5609 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.4733 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.9736 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0607 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.1319 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0385 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2063 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9642 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075731 -0.096136 -0.804932 2 1 0 0.147406 -0.634671 -1.706230 3 1 0 -0.642581 -0.625630 -0.061253 4 6 0 0.319852 1.145652 -0.621580 5 1 0 0.886924 1.643950 -1.389784 6 6 0 0.059199 1.956491 0.623936 7 1 0 -0.445407 2.881695 0.358074 8 1 0 -0.588700 1.410576 1.299534 9 6 0 1.381109 2.302484 1.360725 10 1 0 2.042451 2.817710 0.669006 11 1 0 1.869513 1.382525 1.659665 12 6 0 1.127282 3.175966 2.564596 13 1 0 0.720195 4.150524 2.353594 14 6 0 1.348970 2.817936 3.811521 15 1 0 1.138356 3.473211 4.635175 16 1 0 1.753472 1.854059 4.060644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073381 0.000000 3 H 1.074589 1.824859 0.000000 4 C 1.316108 2.091829 2.092291 0.000000 5 H 2.072837 2.416430 3.042265 1.077037 0.000000 6 C 2.504625 3.485910 2.762124 1.508877 2.199517 7 H 3.218186 4.120389 3.537802 2.135226 2.522325 8 H 2.638578 3.709380 2.449649 2.141572 3.076420 9 C 3.544832 4.422117 3.832910 2.528649 2.871095 10 H 3.892260 4.599117 4.427106 2.725572 2.636583 11 H 3.470540 4.285321 3.647582 2.767966 3.214492 12 C 4.848465 5.806984 4.947689 3.863398 4.247584 13 H 5.352001 6.301456 5.522707 4.247493 4.508169 14 C 5.642095 6.618899 5.551829 4.848506 5.352131 15 H 6.618837 7.620373 6.482952 5.806974 6.301550 16 H 5.551853 6.483059 5.374008 4.947760 5.522881 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.083618 1.752446 0.000000 9 C 1.552423 2.162627 2.163190 0.000000 10 H 2.162641 2.508029 3.049680 1.086879 0.000000 11 H 2.163193 3.049672 2.484611 1.083617 1.752447 12 C 2.528652 2.725561 2.767955 1.508876 2.135215 13 H 2.870961 2.636409 3.214275 2.199511 2.522417 14 C 3.544897 3.892319 3.470635 2.504621 3.218123 15 H 4.422110 4.599107 4.285287 3.485907 4.120384 16 H 3.833016 4.427202 3.647763 2.762118 3.537703 11 12 13 14 15 11 H 0.000000 12 C 2.141551 0.000000 13 H 3.076409 1.077036 0.000000 14 C 2.638533 1.316113 2.072849 0.000000 15 H 3.709342 2.091834 2.416449 1.073382 0.000000 16 H 2.449594 2.092298 3.042275 1.074590 1.824858 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 -2.821027 0.617748 0.002224 2 1 0 -3.779904 0.547382 0.479456 3 1 0 -2.629586 1.518003 -0.552423 4 6 0 -1.929686 -0.346742 0.088320 5 1 0 -2.157240 -1.234664 0.653849 6 6 0 -0.558116 -0.309063 -0.539441 7 1 0 -0.425730 -1.177546 -1.179382 8 1 0 -0.451378 0.574576 -1.157516 9 6 0 0.558101 -0.308905 0.539483 10 1 0 0.425734 -1.177192 1.179690 11 1 0 0.451380 0.574924 1.157288 12 6 0 1.929674 -0.346759 -0.088259 13 1 0 2.157121 -1.234716 -0.653772 14 6 0 2.821066 0.617700 -0.002286 15 1 0 3.779869 0.547305 -0.479663 16 1 0 2.629664 1.518049 0.552224 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4100292 1.4221944 1.3775952 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75995 -0.75536 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54874 -0.51610 -0.50736 -0.48283 Alpha occ. eigenvalues -- -0.46332 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27885 0.29811 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33670 0.35886 0.36286 0.36850 Alpha virt. eigenvalues -- 0.38328 0.39351 0.43975 0.51375 0.52701 Alpha virt. eigenvalues -- 0.60494 0.60504 0.86228 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94995 0.97507 0.99922 1.01452 1.02001 Alpha virt. eigenvalues -- 1.08622 1.10571 1.12085 1.12151 1.12706 Alpha virt. eigenvalues -- 1.16563 1.19380 1.28795 1.31660 1.34270 Alpha virt. eigenvalues -- 1.36628 1.38630 1.39101 1.41121 1.41349 Alpha virt. eigenvalues -- 1.45482 1.47136 1.62024 1.64193 1.73410 Alpha virt. eigenvalues -- 1.73435 1.79845 1.99835 2.14844 2.23393 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194372 0.396083 0.399769 0.545274 -0.040754 -0.079763 2 H 0.396083 0.466456 -0.021613 -0.051325 -0.002133 0.002630 3 H 0.399769 -0.021613 0.468201 -0.054734 0.002314 -0.001869 4 C 0.545274 -0.051325 -0.054734 5.269471 0.397887 0.272599 5 H -0.040754 -0.002133 0.002314 0.397887 0.460073 -0.040290 6 C -0.079763 0.002630 -0.001869 0.272599 -0.040290 5.464846 7 H 0.000968 -0.000062 0.000057 -0.048097 -0.000489 0.385494 8 H 0.001735 0.000057 0.002199 -0.047364 0.002133 0.389213 9 C 0.000817 -0.000068 0.000055 -0.081853 -0.000067 0.233679 10 H 0.000192 0.000000 0.000004 0.000342 0.001574 -0.050095 11 H 0.000844 -0.000009 0.000055 0.000412 0.000191 -0.042671 12 C -0.000035 0.000001 -0.000002 0.004569 -0.000063 -0.081850 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000068 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000817 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000968 0.001735 0.000817 0.000192 0.000844 -0.000035 2 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 3 H 0.000057 0.002199 0.000055 0.000004 0.000055 -0.000002 4 C -0.048097 -0.047364 -0.081853 0.000342 0.000412 0.004569 5 H -0.000489 0.002133 -0.000067 0.001574 0.000191 -0.000063 6 C 0.385494 0.389213 0.233679 -0.050095 -0.042671 -0.081850 7 H 0.512184 -0.022515 -0.050097 -0.000967 0.003075 0.000341 8 H -0.022515 0.488031 -0.042673 0.003075 -0.001119 0.000413 9 C -0.050097 -0.042673 5.464855 0.385493 0.389213 0.272592 10 H -0.000967 0.003075 0.385493 0.512184 -0.022514 -0.048101 11 H 0.003075 -0.001119 0.389213 -0.022514 0.488034 -0.047367 12 C 0.000341 0.000413 0.272592 -0.048101 -0.047367 5.269476 13 H 0.001575 0.000191 -0.040292 -0.000489 0.002134 0.397886 14 C 0.000192 0.000844 -0.079763 0.000967 0.001735 0.545279 15 H 0.000000 -0.000009 0.002630 -0.000062 0.000057 -0.051325 16 H 0.000004 0.000055 -0.001869 0.000058 0.002199 -0.054733 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000068 0.000817 -0.000068 0.000055 7 H 0.001575 0.000192 0.000000 0.000004 8 H 0.000191 0.000844 -0.000009 0.000055 9 C -0.040292 -0.079763 0.002630 -0.001869 10 H -0.000489 0.000967 -0.000062 0.000058 11 H 0.002134 0.001735 0.000057 0.002199 12 C 0.397886 0.545279 -0.051325 -0.054733 13 H 0.460074 -0.040752 -0.002133 0.002314 14 C -0.040752 5.194367 0.396082 0.399769 15 H -0.002133 0.396082 0.466458 -0.021613 16 H 0.002314 0.399769 -0.021613 0.468201 Mulliken atomic charges: 1 1 C -0.419502 2 H 0.209983 3 H 0.205565 4 C -0.207080 5 H 0.219622 6 C -0.452660 7 H 0.218336 8 H 0.225733 9 C -0.452653 10 H 0.218339 11 H 0.225732 12 C -0.207080 13 H 0.219621 14 C -0.419503 15 H 0.209982 16 H 0.205565 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003954 4 C 0.012542 6 C -0.008591 9 C -0.008581 12 C 0.012540 14 C -0.003957 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2023 Z= -0.0002 Tot= 0.2023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1930 YY= -37.1291 ZZ= -40.7062 XY= 0.0003 XZ= -1.8704 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1835 YY= 1.8803 ZZ= -1.6968 XY= 0.0003 XZ= -1.8704 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.0824 ZZZ= -0.0004 XYY= 0.0005 XXY= 4.8040 XXZ= -0.0022 XZZ= 0.0000 YZZ= -0.7228 YYZ= -0.0003 XYZ= 5.0183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.1924 YYYY= -120.6892 ZZZZ= -94.9144 XXXY= 0.0016 XXXZ= -41.5862 YYYX= 0.0019 YYYZ= 0.0003 ZZZX= -1.2349 ZZZY= -0.0015 XXYY= -185.2274 XXZZ= -198.6933 YYZZ= -33.6560 XXYZ= -0.0023 YYXZ= 1.9378 ZZXY= -0.0002 N-N= 2.132965754392D+02 E-N=-9.647737528401D+02 KE= 2.312827846740D+02 1|1|UNPC-CH-LAPTOP-20|FOpt|RHF|3-21G|C6H10|EM207|10-Dec-2009|0||# opt hf/3-21g geom=connectivity||1,5-hexadiene opt 1 anti||0,1|C,-0.0757308 802,-0.0961361319,-0.8049322664|H,0.1474063347,-0.634670514,-1.7062304 038|H,-0.6425807133,-0.6256303024,-0.0612529224|C,0.319851792,1.145651 5924,-0.6215802343|H,0.8869241275,1.6439499086,-1.3897836633|C,0.05919 92487,1.9564907128,0.6239357799|H,-0.4454069669,2.8816945287,0.3580744 241|H,-0.5886997577,1.4105760788,1.2995336872|C,1.3811094386,2.3024837 067,1.3607252822|H,2.0424510029,2.8177103328,0.669006072|H,1.869512693 9,1.3825249298,1.6596645685|C,1.1272815691,3.1759659888,2.5645963426|H ,0.7201951169,4.150524454,2.3535935502|C,1.3489696353,2.8179360624,3.8 115212916|H,1.1383558571,3.4732108469,4.6351745886|H,1.7534715313,1.85 40589454,4.0606438433||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6926 024|RMSD=5.153e-009|RMSF=8.068e-006|Dipole=0.0070804,0.0660005,-0.0439 114|Quadrupole=-1.8462253,1.1739728,0.6722525,-0.2704542,-0.9372505,-0 .3808524|PG=C01 [X(C6H10)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 11:51:03 2009.