Entering Link 1 = C:\G09W\l1.exe PID= 684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\dl2310\3rdyearlab\Hexadiene3_21G.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; ----------------- Hexadieneopt3_21G ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.16629 -0.4424 0.84543 H -1.56013 -1.25838 0.485 H -2.44175 -0.61751 1.86266 C -1.36239 0.85892 0.75953 H -1.95273 1.68565 1.11328 H -1.07616 1.02883 -0.23918 C -0.12347 0.66394 1.64958 H -0.24811 0.09379 2.54025 C -3.43107 -0.35192 -0.0315 H -3.99548 0.56734 -0.11045 C 1.08213 1.18369 1.35549 H 1.88098 1.01923 2.02176 H 1.23963 1.76234 0.46729 C -3.81075 -1.4633 -0.71392 H -3.19564 -2.35607 -0.59353 H -4.64454 -1.54725 -1.35133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0785 estimate D2E/DX2 ! ! R2 R(1,3) 1.0683 estimate D2E/DX2 ! ! R3 R(1,4) 1.532 estimate D2E/DX2 ! ! R4 R(1,9) 1.5417 estimate D2E/DX2 ! ! R5 R(4,5) 1.0757 estimate D2E/DX2 ! ! R6 R(4,6) 1.0527 estimate D2E/DX2 ! ! R7 R(4,7) 1.5379 estimate D2E/DX2 ! ! R8 R(7,8) 1.0649 estimate D2E/DX2 ! ! R9 R(7,11) 1.3454 estimate D2E/DX2 ! ! R10 R(9,10) 1.0816 estimate D2E/DX2 ! ! R11 R(9,14) 1.3583 estimate D2E/DX2 ! ! R12 R(11,12) 1.0532 estimate D2E/DX2 ! ! R13 R(11,13) 1.0717 estimate D2E/DX2 ! ! R14 R(14,15) 1.0908 estimate D2E/DX2 ! ! R15 R(14,16) 1.0529 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.8234 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2084 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.3851 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.1421 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.858 estimate D2E/DX2 ! ! A6 A(4,1,9) 110.4097 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.2678 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4484 estimate D2E/DX2 ! ! A9 A(1,4,7) 106.4142 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.7037 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.4401 estimate D2E/DX2 ! ! A12 A(6,4,7) 110.5166 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.2367 estimate D2E/DX2 ! ! A14 A(4,7,11) 123.1205 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.6411 estimate D2E/DX2 ! ! A16 A(1,9,10) 121.2994 estimate D2E/DX2 ! ! A17 A(1,9,14) 117.8435 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.8549 estimate D2E/DX2 ! ! A19 A(7,11,12) 118.757 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.4284 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8131 estimate D2E/DX2 ! ! A22 A(9,14,15) 117.1669 estimate D2E/DX2 ! ! A23 A(9,14,16) 126.2107 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.6225 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8661 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.099 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.3401 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0634 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.1694 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 59.7303 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.7878 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -59.9794 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -179.4185 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -157.3074 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 22.1526 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 82.6929 estimate D2E/DX2 ! ! D13 D(3,1,9,14) -97.8471 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -37.7303 estimate D2E/DX2 ! ! D15 D(4,1,9,14) 141.7298 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -35.7195 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 144.7656 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 83.9623 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -95.5526 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -154.4605 estimate D2E/DX2 ! ! D21 D(6,4,7,11) 26.0246 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 179.0866 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -0.4634 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -0.4171 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -179.9672 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 0.2942 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -179.6629 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.7567 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -0.2003 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 -2.166285 -0.442405 0.845428 2 1 0 -1.560134 -1.258380 0.485004 3 1 0 -2.441747 -0.617508 1.862658 4 6 0 -1.362387 0.858919 0.759531 5 1 0 -1.952733 1.685648 1.113280 6 1 0 -1.076159 1.028826 -0.239178 7 6 0 -0.123471 0.663940 1.649577 8 1 0 -0.248114 0.093792 2.540252 9 6 0 -3.431068 -0.351915 -0.031496 10 1 0 -3.995483 0.567345 -0.110447 11 6 0 1.082131 1.183693 1.355491 12 1 0 1.880981 1.019226 2.021764 13 1 0 1.239626 1.762337 0.467290 14 6 0 -3.810747 -1.463296 -0.713922 15 1 0 -3.195643 -2.356068 -0.593532 16 1 0 -4.644541 -1.547253 -1.351326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078490 0.000000 3 H 1.068316 1.756670 0.000000 4 C 1.532017 2.144160 2.135824 0.000000 5 H 2.155448 3.035813 2.470876 1.075698 0.000000 6 H 2.128207 2.447444 2.998827 1.052718 1.740385 7 C 2.458403 2.667497 2.657426 1.537892 2.162799 8 H 2.615209 2.788155 2.403561 2.235619 2.734224 9 C 1.541707 2.142159 2.153396 2.524141 2.765438 10 H 2.297663 3.101412 2.776890 2.788382 2.630767 11 C 3.668320 3.701761 3.989895 2.536990 3.085616 12 H 4.460997 4.403451 4.624952 3.484015 3.995851 13 H 4.074813 4.118700 4.600350 2.769844 3.257965 14 C 2.485567 2.558256 3.037809 3.682148 4.087387 15 H 2.606202 2.245674 3.102229 3.940527 4.559989 16 H 3.491156 3.601267 4.005799 4.584530 4.875629 6 7 8 9 10 6 H 0.000000 7 C 2.146660 0.000000 8 H 3.047160 1.064851 0.000000 9 C 2.737732 3.846838 4.116278 0.000000 10 H 2.958376 4.254350 4.614460 1.081590 0.000000 11 C 2.687968 1.345402 2.088324 4.964957 5.320811 12 H 3.722449 2.069439 2.378719 5.857795 6.267643 13 H 2.529821 2.112418 3.048702 5.151139 5.400755 14 C 3.730151 4.869010 5.070161 1.358319 2.126455 15 H 4.009400 4.856978 4.950793 2.094741 3.069113 16 H 4.539428 5.859596 6.096391 2.154832 2.536253 11 12 13 14 15 11 C 0.000000 12 H 1.053152 0.000000 13 H 1.071697 1.838461 0.000000 14 C 5.935426 6.785474 6.107883 0.000000 15 H 5.884553 6.633588 6.144771 1.090820 0.000000 16 H 6.897804 7.781194 6.991721 1.052875 1.824209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585569 -0.352748 0.353467 2 1 0 -0.550122 -1.163829 -0.356484 3 1 0 -0.518042 -0.738188 1.347537 4 6 0 0.593970 0.591321 0.099506 5 1 0 0.573740 1.409181 0.797948 6 1 0 0.539997 0.963004 -0.883933 7 6 0 1.869700 -0.246150 0.289944 8 1 0 1.852885 -0.994479 1.047327 9 6 0 -1.921493 0.394901 0.171292 10 1 0 -2.039030 1.421454 0.490996 11 6 0 2.983867 -0.065373 -0.442216 12 1 0 3.823955 -0.668713 -0.243820 13 1 0 3.032502 0.679551 -1.211148 14 6 0 -2.947838 -0.273811 -0.415622 15 1 0 -2.761965 -1.305222 -0.718159 16 1 0 -3.909743 0.108397 -0.608500 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7214336 1.3433770 1.3248068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9177880110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.678824316 A.U. after 12 cycles Convg = 0.4804D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.18015 -11.17526 -11.16676 -11.16352 -11.16112 Alpha occ. eigenvalues -- -11.15737 -1.09651 -1.04211 -0.97325 -0.85597 Alpha occ. eigenvalues -- -0.77337 -0.75357 -0.65881 -0.62458 -0.61387 Alpha occ. eigenvalues -- -0.59303 -0.55201 -0.51174 -0.50159 -0.49877 Alpha occ. eigenvalues -- -0.45969 -0.35987 -0.34833 Alpha virt. eigenvalues -- 0.17261 0.18929 0.29035 0.29762 0.30122 Alpha virt. eigenvalues -- 0.30735 0.32285 0.35721 0.35962 0.37405 Alpha virt. eigenvalues -- 0.39406 0.40317 0.45826 0.47774 0.51910 Alpha virt. eigenvalues -- 0.58005 0.58922 0.88715 0.89932 0.94390 Alpha virt. eigenvalues -- 0.97709 0.98252 0.99197 0.99901 1.04302 Alpha virt. eigenvalues -- 1.05720 1.09214 1.10716 1.11082 1.15033 Alpha virt. eigenvalues -- 1.16879 1.20321 1.29422 1.33192 1.35419 Alpha virt. eigenvalues -- 1.37327 1.38470 1.40425 1.42451 1.44486 Alpha virt. eigenvalues -- 1.45959 1.55400 1.57404 1.62227 1.67083 Alpha virt. eigenvalues -- 1.73540 1.75967 2.01659 2.07634 2.18491 Alpha virt. eigenvalues -- 2.56030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462308 0.392103 0.384417 0.229349 -0.047298 -0.044684 2 H 0.392103 0.482424 -0.021816 -0.044918 0.003109 -0.001192 3 H 0.384417 -0.021816 0.503709 -0.050539 -0.001609 0.003383 4 C 0.229349 -0.044918 -0.050539 5.467757 0.386757 0.389036 5 H -0.047298 0.003109 -0.001609 0.386757 0.498403 -0.021939 6 H -0.044684 -0.001192 0.003383 0.389036 -0.021939 0.476355 7 C -0.094393 0.000039 -0.001670 0.274665 -0.044255 -0.042695 8 H -0.002614 0.000502 0.002549 -0.038538 0.000981 0.001933 9 C 0.286765 -0.046537 -0.046240 -0.079871 -0.000711 0.000645 10 H -0.029774 0.001607 0.000850 -0.001408 0.001461 0.000371 11 C 0.002716 0.000198 0.000105 -0.074875 -0.001102 0.000542 12 H -0.000093 -0.000005 0.000000 0.002719 -0.000057 0.000040 13 H 0.000007 0.000009 0.000002 -0.001523 0.000152 0.001483 14 C -0.092322 0.000203 -0.000823 0.003034 0.000060 0.000279 15 H -0.002986 0.002156 0.000303 0.000117 0.000000 0.000014 16 H 0.002454 0.000125 -0.000061 -0.000064 0.000001 -0.000003 7 8 9 10 11 12 1 C -0.094393 -0.002614 0.286765 -0.029774 0.002716 -0.000093 2 H 0.000039 0.000502 -0.046537 0.001607 0.000198 -0.000005 3 H -0.001670 0.002549 -0.046240 0.000850 0.000105 0.000000 4 C 0.274665 -0.038538 -0.079871 -0.001408 -0.074875 0.002719 5 H -0.044255 0.000981 -0.000711 0.001461 -0.001102 -0.000057 6 H -0.042695 0.001933 0.000645 0.000371 0.000542 0.000040 7 C 5.273577 0.399932 0.005210 -0.000008 0.547397 -0.055617 8 H 0.399932 0.454301 0.000021 0.000002 -0.041015 -0.001649 9 C 0.005210 0.000021 5.281464 0.393453 -0.000061 0.000000 10 H -0.000008 0.000002 0.393453 0.446056 0.000000 0.000000 11 C 0.547397 -0.041015 -0.000061 0.000000 5.203012 0.396809 12 H -0.055617 -0.001649 0.000000 0.000000 0.396809 0.464707 13 H -0.050841 0.002051 0.000000 0.000000 0.398653 -0.019090 14 C -0.000095 -0.000001 0.538433 -0.035903 0.000001 0.000000 15 H -0.000004 0.000000 -0.060125 0.002076 0.000000 0.000000 16 H 0.000000 0.000000 -0.041073 -0.000781 0.000000 0.000000 13 14 15 16 1 C 0.000007 -0.092322 -0.002986 0.002454 2 H 0.000009 0.000203 0.002156 0.000125 3 H 0.000002 -0.000823 0.000303 -0.000061 4 C -0.001523 0.003034 0.000117 -0.000064 5 H 0.000152 0.000060 0.000000 0.000001 6 H 0.001483 0.000279 0.000014 -0.000003 7 C -0.050841 -0.000095 -0.000004 0.000000 8 H 0.002051 -0.000001 0.000000 0.000000 9 C 0.000000 0.538433 -0.060125 -0.041073 10 H 0.000000 -0.035903 0.002076 -0.000781 11 C 0.398653 0.000001 0.000000 0.000000 12 H -0.019090 0.000000 0.000000 0.000000 13 H 0.460414 0.000000 0.000000 0.000000 14 C 0.000000 5.211240 0.400070 0.391592 15 H 0.000000 0.400070 0.483359 -0.022525 16 H 0.000000 0.391592 -0.022525 0.455839 Mulliken atomic charges: 1 1 C -0.445955 2 H 0.231993 3 H 0.227440 4 C -0.461699 5 H 0.226047 6 H 0.236433 7 C -0.211243 8 H 0.221546 9 C -0.231375 10 H 0.221999 11 C -0.432378 12 H 0.212234 13 H 0.208684 14 C -0.415766 15 H 0.197544 16 H 0.214497 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013478 4 C 0.000781 7 C 0.010302 9 C -0.009375 11 C -0.011461 14 C -0.003725 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 923.7818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 0.0661 Z= 0.1370 Tot= 0.1522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4204 YY= -37.9368 ZZ= -39.9958 XY= -1.0296 XZ= 0.2600 YZ= -0.4588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3028 YY= 1.1809 ZZ= -0.8781 XY= -1.0296 XZ= 0.2600 YZ= -0.4588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3031 YYY= 0.8219 ZZZ= 1.2911 XYY= -2.2257 XXY= -1.7077 XXZ= -7.5314 XZZ= 3.0737 YZZ= 0.2570 YYZ= 0.7684 XYZ= -5.9012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.1357 YYYY= -104.8033 ZZZZ= -90.4181 XXXY= -24.4028 XXXZ= 8.3917 YYYX= -1.2617 YYYZ= 1.8049 ZZZX= -2.5786 ZZZY= -3.3376 XXYY= -196.3301 XXZZ= -206.7291 YYZZ= -30.6438 XXYZ= -4.0615 YYXZ= 1.2743 ZZXY= 2.6533 N-N= 2.119177880110D+02 E-N=-9.619307120485D+02 KE= 2.311799509862D+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 -0.023774977 0.018322870 -0.024384688 2 1 0.000832363 -0.002920034 0.002168199 3 1 -0.003044262 -0.003410053 0.011528306 4 6 0.015279805 -0.020822834 0.035673092 5 1 -0.003630768 0.005123688 0.002505816 6 1 0.007222754 0.006785959 -0.020868927 7 6 0.029038613 0.034420880 -0.028162123 8 1 -0.002809158 -0.003352366 0.006610466 9 6 -0.007789981 -0.054275132 -0.022683757 10 1 0.005356872 -0.003169275 0.004286967 11 6 -0.046570753 -0.017702788 0.006289890 12 1 0.016685278 0.000524121 0.005659007 13 1 0.002758926 0.000570223 0.000058161 14 6 0.032813983 0.029662974 0.033862018 15 1 -0.009057752 0.006624718 -0.004700415 16 1 -0.013310942 0.003617048 -0.007842012 ------------------------------------------------------------------- Cartesian Forces: Max 0.054275132 RMS 0.018812670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046280951 RMS 0.010230783 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. ITU= 0 Eigenvalues --- 0.00230 0.00265 0.00342 0.01189 0.01311 Eigenvalues --- 0.02640 0.02640 0.02811 0.02811 0.04321 Eigenvalues --- 0.04740 0.05458 0.05553 0.08208 0.08808 Eigenvalues --- 0.12035 0.12479 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21916 0.22000 Eigenvalues --- 0.22000 0.22021 0.28368 0.28707 0.29238 Eigenvalues --- 0.34718 0.35803 0.36177 0.36519 0.37016 Eigenvalues --- 0.37444 0.37888 0.39443 0.39481 0.39503 Eigenvalues --- 0.53289 0.56011 RFO step: Lambda=-2.05396490D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09187884 RMS(Int)= 0.00379944 Iteration 2 RMS(Cart)= 0.00516530 RMS(Int)= 0.00028316 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00028305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03805 0.00195 0.00000 0.00511 0.00511 2.04316 R2 2.01882 0.01232 0.00000 0.03119 0.03119 2.05002 R3 2.89509 0.01371 0.00000 0.04381 0.04381 2.93890 R4 2.91340 -0.00926 0.00000 -0.03045 -0.03045 2.88295 R5 2.03278 0.00675 0.00000 0.01751 0.01751 2.05029 R6 1.98935 0.02286 0.00000 0.05500 0.05500 2.04435 R7 2.90619 -0.00808 0.00000 -0.02627 -0.02627 2.87993 R8 2.01228 0.00765 0.00000 0.01916 0.01916 2.03144 R9 2.54244 -0.03335 0.00000 -0.05743 -0.05743 2.48501 R10 2.04391 -0.00580 0.00000 -0.01533 -0.01533 2.02858 R11 2.56685 -0.04628 0.00000 -0.08363 -0.08363 2.48322 R12 1.99017 0.01615 0.00000 0.03893 0.03893 2.02910 R13 2.02521 0.00067 0.00000 0.00170 0.00170 2.02692 R14 2.06135 -0.01105 0.00000 -0.03005 -0.03005 2.03131 R15 1.98965 0.01500 0.00000 0.03611 0.03611 2.02576 A1 1.91678 -0.00024 0.00000 -0.02107 -0.02121 1.89557 A2 1.90605 -0.00213 0.00000 -0.00491 -0.00512 1.90092 A3 1.89168 -0.00194 0.00000 -0.00242 -0.00267 1.88901 A4 1.90489 -0.00135 0.00000 -0.00115 -0.00117 1.90372 A5 1.91738 -0.00327 0.00000 -0.01370 -0.01392 1.90347 A6 1.92701 0.00893 0.00000 0.04303 0.04284 1.96986 A7 1.92454 -0.00600 0.00000 -0.01978 -0.01964 1.90489 A8 1.91023 -0.00410 0.00000 -0.00398 -0.00406 1.90618 A9 1.85728 0.02236 0.00000 0.10220 0.10189 1.95917 A10 1.91469 0.00238 0.00000 -0.01810 -0.01910 1.89559 A11 1.92754 -0.00682 0.00000 -0.02740 -0.02794 1.89960 A12 1.92888 -0.00750 0.00000 -0.03011 -0.03146 1.89742 A13 2.04617 -0.00497 0.00000 -0.02301 -0.02304 2.02313 A14 2.14886 0.00652 0.00000 0.02713 0.02710 2.17596 A15 2.08813 -0.00155 0.00000 -0.00402 -0.00404 2.08409 A16 2.11707 -0.01645 0.00000 -0.07498 -0.07499 2.04209 A17 2.05676 0.02333 0.00000 0.09699 0.09698 2.15373 A18 2.10932 -0.00687 0.00000 -0.02194 -0.02195 2.08737 A19 2.07270 0.00746 0.00000 0.04133 0.04129 2.11399 A20 2.11933 -0.00096 0.00000 -0.00527 -0.00531 2.11401 A21 2.09113 -0.00649 0.00000 -0.03594 -0.03598 2.05515 A22 2.04495 0.01040 0.00000 0.05759 0.05759 2.10254 A23 2.20279 -0.01033 0.00000 -0.05721 -0.05721 2.14558 A24 2.03545 -0.00007 0.00000 -0.00038 -0.00038 2.03506 D1 3.13926 -0.00033 0.00000 0.00084 0.00081 3.14007 D2 1.03147 0.00313 0.00000 0.03828 0.03862 1.07009 D3 -1.05313 0.00147 0.00000 0.01779 0.01756 -1.03558 D4 -1.04830 -0.00272 0.00000 -0.02849 -0.02860 -1.07690 D5 3.12710 0.00075 0.00000 0.00895 0.00921 3.13631 D6 1.04249 -0.00091 0.00000 -0.01154 -0.01185 1.03064 D7 1.06095 -0.00204 0.00000 -0.01921 -0.01924 1.04171 D8 -1.04684 0.00143 0.00000 0.01823 0.01857 -1.02826 D9 -3.13144 -0.00023 0.00000 -0.00226 -0.00249 -3.13393 D10 -2.74553 -0.00252 0.00000 -0.05407 -0.05402 -2.79956 D11 0.38664 -0.00222 0.00000 -0.04557 -0.04563 0.34101 D12 1.44326 0.00089 0.00000 -0.01884 -0.01889 1.42438 D13 -1.70775 0.00119 0.00000 -0.01033 -0.01049 -1.71824 D14 -0.65852 -0.00102 0.00000 -0.03602 -0.03586 -0.69438 D15 2.47365 -0.00071 0.00000 -0.02752 -0.02747 2.44618 D16 -0.62342 -0.00005 0.00000 -0.02564 -0.02580 -0.64922 D17 2.52664 -0.00049 0.00000 -0.03851 -0.03861 2.48802 D18 1.46542 0.00233 0.00000 -0.00351 -0.00405 1.46137 D19 -1.66771 0.00189 0.00000 -0.01638 -0.01686 -1.68457 D20 -2.69584 -0.00424 0.00000 -0.06471 -0.06409 -2.75994 D21 0.45422 -0.00468 0.00000 -0.07758 -0.07691 0.37730 D22 3.12565 0.00091 0.00000 0.02078 0.02082 -3.13672 D23 -0.00809 0.00007 0.00000 0.00343 0.00347 -0.00462 D24 -0.00728 0.00048 0.00000 0.00770 0.00766 0.00038 D25 -3.14102 -0.00037 0.00000 -0.00965 -0.00969 3.13248 D26 0.00513 -0.00051 0.00000 -0.01229 -0.01238 -0.00724 D27 -3.13571 -0.00045 0.00000 -0.01100 -0.01109 3.13639 D28 3.13735 -0.00026 0.00000 -0.00413 -0.00405 3.13330 D29 -0.00350 -0.00020 0.00000 -0.00284 -0.00276 -0.00625 Item Value Threshold Converged? Maximum Force 0.046281 0.000450 NO RMS Force 0.010231 0.000300 NO Maximum Displacement 0.265842 0.001800 NO RMS Displacement 0.090222 0.001200 NO Predicted change in Energy=-1.117696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178911 -0.492049 0.851247 2 1 0 -1.570801 -1.327104 0.532090 3 1 0 -2.488765 -0.661530 1.876970 4 6 0 -1.325989 0.806760 0.785965 5 1 0 -1.933350 1.647612 1.104128 6 1 0 -1.011243 0.975081 -0.235282 7 6 0 -0.088822 0.729923 1.672568 8 1 0 -0.213488 0.218419 2.609812 9 6 0 -3.415895 -0.434300 -0.039798 10 1 0 -3.947868 0.497416 -0.075398 11 6 0 1.085760 1.233776 1.363149 12 1 0 1.922015 1.142573 2.030459 13 1 0 1.243049 1.742190 0.431890 14 6 0 -3.844887 -1.454100 -0.748841 15 1 0 -3.318632 -2.391190 -0.729538 16 1 0 -4.717950 -1.406575 -1.369047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081192 0.000000 3 H 1.084823 1.759076 0.000000 4 C 1.555198 2.162813 2.167536 0.000000 5 H 2.168502 3.050837 2.497580 1.084965 0.000000 6 H 2.167133 2.490386 3.053388 1.081824 1.759716 7 C 2.556610 2.779984 2.781662 1.523992 2.137186 8 H 2.731336 2.923673 2.547204 2.215902 2.695849 9 C 1.525591 2.128034 2.141309 2.567065 2.800155 10 H 2.228659 3.057510 2.698866 2.777029 2.602406 11 C 3.728081 3.782338 4.078409 2.516350 3.058329 12 H 4.569477 4.532568 4.767948 3.494434 3.997124 13 H 4.108222 4.165135 4.668249 2.756873 3.248132 14 C 2.502260 2.613118 3.059758 3.716446 4.087553 15 H 2.721136 2.403933 3.236400 4.061312 4.646854 16 H 3.494680 3.677661 4.007617 4.587847 4.816499 6 7 8 9 10 6 H 0.000000 7 C 2.133273 0.000000 8 H 3.050166 1.074990 0.000000 9 C 2.794087 3.918804 4.207361 0.000000 10 H 2.979512 4.242839 4.608013 1.073479 0.000000 11 C 2.649401 1.315010 2.067164 5.001563 5.286687 12 H 3.710208 2.083707 2.397934 5.938500 6.269481 13 H 2.472935 2.082749 3.030960 5.163851 5.362128 14 C 3.767520 4.974053 5.221583 1.314066 2.067014 15 H 4.110974 5.093439 5.253877 2.077165 3.027850 16 H 4.549439 5.936740 6.225922 2.099422 2.427290 11 12 13 14 15 11 C 0.000000 12 H 1.073752 0.000000 13 H 1.072598 1.837378 0.000000 14 C 5.999706 6.908284 6.123520 0.000000 15 H 6.076050 6.897060 6.264397 1.074920 0.000000 16 H 6.936815 7.883143 6.977937 1.071986 1.826617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617661 -0.453336 0.267640 2 1 0 -0.584070 -1.123257 -0.580330 3 1 0 -0.570602 -1.043187 1.176871 4 6 0 0.615046 0.493196 0.211480 5 1 0 0.584166 1.168332 1.060235 6 1 0 0.573189 1.078815 -0.697168 7 6 0 1.932393 -0.272550 0.239439 8 1 0 1.955738 -1.144528 0.867701 9 6 0 -1.944563 0.298538 0.229660 10 1 0 -2.004039 1.210940 0.792103 11 6 0 3.005755 0.060181 -0.443522 12 1 0 3.904490 -0.524395 -0.384451 13 1 0 3.010328 0.919756 -1.085064 14 6 0 -2.991380 -0.115385 -0.448287 15 1 0 -2.944883 -1.022975 -1.022371 16 1 0 -3.921860 0.416637 -0.465985 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5653174 1.3027599 1.2934841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4117254964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689441997 A.U. after 13 cycles Convg = 0.3685D-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 -0.003121948 0.005325715 -0.006130478 2 1 0.001690872 -0.002267749 0.002632256 3 1 0.000677988 -0.000020303 0.001543128 4 6 0.003761935 -0.004550413 0.003836735 5 1 -0.001752863 0.000660386 -0.000680480 6 1 -0.001885877 0.002084294 -0.001793744 7 6 -0.005781414 -0.002463712 -0.002484116 8 1 -0.001274250 0.000281625 0.001750014 9 6 0.005804348 0.001546692 0.002771945 10 1 -0.000582997 0.002499288 0.002205820 11 6 -0.001455198 -0.002318920 0.000493733 12 1 0.000644265 0.001905866 -0.001472430 13 1 0.002817082 0.000872981 -0.000674844 14 6 0.002641892 -0.003355652 -0.000502791 15 1 -0.001330563 -0.001080121 -0.001749489 16 1 -0.000853272 0.000880023 0.000254740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130478 RMS 0.002553382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006327086 RMS 0.002038293 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= -1.06D-02 DEPred=-1.12D-02 R= 9.50D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9388D-01 Trust test= 9.50D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00265 0.00343 0.01222 0.01325 Eigenvalues --- 0.02639 0.02640 0.02811 0.02818 0.04015 Eigenvalues --- 0.04091 0.05362 0.05383 0.09185 0.09264 Eigenvalues --- 0.12720 0.12761 0.14894 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.21043 0.22000 Eigenvalues --- 0.22017 0.23858 0.27819 0.28597 0.30235 Eigenvalues --- 0.34806 0.35932 0.36112 0.36482 0.36989 Eigenvalues --- 0.37420 0.37829 0.39392 0.39485 0.39844 Eigenvalues --- 0.54673 0.58409 RFO step: Lambda=-2.73652271D-03 EMin= 2.29680673D-03 Quartic linear search produced a step of 0.03380. Iteration 1 RMS(Cart)= 0.11292828 RMS(Int)= 0.00663923 Iteration 2 RMS(Cart)= 0.00852445 RMS(Int)= 0.00005947 Iteration 3 RMS(Cart)= 0.00003245 RMS(Int)= 0.00005459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04316 0.00193 0.00017 0.00559 0.00576 2.04892 R2 2.05002 0.00127 0.00105 0.00451 0.00557 2.05558 R3 2.93890 -0.00561 0.00148 -0.01798 -0.01650 2.92240 R4 2.88295 -0.00633 -0.00103 -0.02366 -0.02469 2.85826 R5 2.05029 0.00129 0.00059 0.00420 0.00479 2.05508 R6 2.04435 0.00147 0.00186 0.00567 0.00752 2.05188 R7 2.87993 -0.00540 -0.00089 -0.01998 -0.02087 2.85906 R8 2.03144 0.00154 0.00065 0.00479 0.00544 2.03687 R9 2.48501 0.00236 -0.00194 0.00230 0.00036 2.48537 R10 2.02858 0.00238 -0.00052 0.00625 0.00573 2.03432 R11 2.48322 0.00369 -0.00283 0.00416 0.00133 2.48456 R12 2.02910 -0.00058 0.00132 -0.00015 0.00116 2.03026 R13 2.02692 0.00141 0.00006 0.00394 0.00400 2.03091 R14 2.03131 0.00026 -0.00102 -0.00026 -0.00128 2.03003 R15 2.02576 0.00059 0.00122 0.00275 0.00397 2.02973 A1 1.89557 -0.00156 -0.00072 -0.01429 -0.01505 1.88052 A2 1.90092 0.00090 -0.00017 0.00681 0.00670 1.90763 A3 1.88901 0.00303 -0.00009 0.02886 0.02879 1.91779 A4 1.90372 0.00085 -0.00004 -0.00598 -0.00608 1.89764 A5 1.90347 0.00157 -0.00047 0.00299 0.00236 1.90583 A6 1.96986 -0.00472 0.00145 -0.01836 -0.01694 1.95291 A7 1.90489 0.00042 -0.00066 -0.00540 -0.00607 1.89882 A8 1.90618 0.00027 -0.00014 -0.00005 -0.00023 1.90595 A9 1.95917 -0.00315 0.00344 -0.00856 -0.00513 1.95404 A10 1.89559 -0.00132 -0.00065 -0.01513 -0.01589 1.87970 A11 1.89960 0.00145 -0.00094 0.00745 0.00647 1.90607 A12 1.89742 0.00236 -0.00106 0.02138 0.02025 1.91768 A13 2.02313 -0.00062 -0.00078 -0.00490 -0.00577 2.01735 A14 2.17596 -0.00035 0.00092 -0.00071 0.00010 2.17606 A15 2.08409 0.00097 -0.00014 0.00571 0.00547 2.08956 A16 2.04209 -0.00371 -0.00253 -0.02299 -0.02559 2.01650 A17 2.15373 0.00331 0.00328 0.01845 0.02167 2.17540 A18 2.08737 0.00040 -0.00074 0.00456 0.00375 2.09112 A19 2.11399 0.00128 0.00140 0.00943 0.01079 2.12478 A20 2.11401 0.00206 -0.00018 0.01283 0.01261 2.12662 A21 2.05515 -0.00334 -0.00122 -0.02213 -0.02338 2.03177 A22 2.10254 0.00397 0.00195 0.02683 0.02877 2.13131 A23 2.14558 -0.00302 -0.00193 -0.02086 -0.02279 2.12279 A24 2.03506 -0.00095 -0.00001 -0.00596 -0.00598 2.02908 D1 3.14007 0.00028 0.00003 -0.00064 -0.00060 3.13946 D2 1.07009 0.00148 0.00131 0.02087 0.02217 1.09226 D3 -1.03558 0.00035 0.00059 -0.00048 0.00011 -1.03546 D4 -1.07690 -0.00058 -0.00097 -0.01736 -0.01836 -1.09527 D5 3.13631 0.00061 0.00031 0.00414 0.00441 3.14072 D6 1.03064 -0.00051 -0.00040 -0.01720 -0.01764 1.01299 D7 1.04171 -0.00112 -0.00065 -0.02993 -0.03053 1.01118 D8 -1.02826 0.00007 0.00063 -0.00842 -0.00776 -1.03602 D9 -3.13393 -0.00105 -0.00008 -0.02977 -0.02981 3.11944 D10 -2.79956 -0.00071 -0.00183 -0.16009 -0.16181 -2.96137 D11 0.34101 -0.00040 -0.00154 -0.13955 -0.14111 0.19990 D12 1.42438 -0.00143 -0.00064 -0.16102 -0.16162 1.26276 D13 -1.71824 -0.00113 -0.00035 -0.14047 -0.14092 -1.85916 D14 -0.69438 -0.00049 -0.00121 -0.14338 -0.14454 -0.83892 D15 2.44618 -0.00019 -0.00093 -0.12283 -0.12384 2.32234 D16 -0.64922 -0.00085 -0.00087 -0.15385 -0.15468 -0.80390 D17 2.48802 -0.00042 -0.00131 -0.12691 -0.12823 2.35979 D18 1.46137 -0.00135 -0.00014 -0.16107 -0.16121 1.30016 D19 -1.68457 -0.00093 -0.00057 -0.13412 -0.13477 -1.81934 D20 -2.75994 -0.00078 -0.00217 -0.16284 -0.16495 -2.92488 D21 0.37730 -0.00036 -0.00260 -0.13590 -0.13850 0.23880 D22 -3.13672 -0.00095 0.00070 -0.03823 -0.03757 3.10890 D23 -0.00462 -0.00043 0.00012 -0.02104 -0.02097 -0.02560 D24 0.00038 -0.00052 0.00026 -0.01043 -0.01013 -0.00974 D25 3.13248 0.00000 -0.00033 0.00675 0.00647 3.13895 D26 -0.00724 -0.00040 -0.00042 -0.01915 -0.01966 -0.02690 D27 3.13639 -0.00051 -0.00037 -0.02303 -0.02350 3.11289 D28 3.13330 -0.00009 -0.00014 0.00189 0.00185 3.13514 D29 -0.00625 -0.00020 -0.00009 -0.00199 -0.00199 -0.00824 Item Value Threshold Converged? Maximum Force 0.006327 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.406930 0.001800 NO RMS Displacement 0.113264 0.001200 NO Predicted change in Energy=-1.747288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167993 -0.503568 0.882828 2 1 0 -1.542778 -1.339672 0.590234 3 1 0 -2.464046 -0.657333 1.918177 4 6 0 -1.348468 0.804591 0.789805 5 1 0 -1.983483 1.637432 1.082698 6 1 0 -1.047988 0.965232 -0.241156 7 6 0 -0.127268 0.771813 1.682336 8 1 0 -0.293125 0.413169 2.685163 9 6 0 -3.404889 -0.457248 0.013528 10 1 0 -4.004174 0.432222 0.106160 11 6 0 1.074462 1.165586 1.321039 12 1 0 1.903708 1.149207 2.003938 13 1 0 1.278645 1.526851 0.329673 14 6 0 -3.782616 -1.418071 -0.800574 15 1 0 -3.210117 -2.318360 -0.925970 16 1 0 -4.685645 -1.344949 -1.377506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084239 0.000000 3 H 1.087768 1.754353 0.000000 4 C 1.546465 2.162279 2.157536 0.000000 5 H 2.158211 3.049572 2.488958 1.087500 0.000000 6 H 2.162204 2.499722 3.049698 1.085806 1.754878 7 C 2.535818 2.766718 2.749293 1.512949 2.134103 8 H 2.757526 3.003800 2.539122 2.204392 2.631354 9 C 1.512528 2.139795 2.133754 2.534504 2.747945 10 H 2.202381 3.071223 2.615823 2.767455 2.547420 11 C 3.673094 3.695990 4.025003 2.506615 3.103301 12 H 4.535119 4.480105 4.727390 3.488485 4.024587 13 H 4.038304 4.030543 4.615381 2.763169 3.349740 14 C 2.505427 2.637682 3.115920 3.659864 4.014933 15 H 2.766088 2.456975 3.377100 4.020254 4.603007 16 H 3.486489 3.708052 4.033590 4.522667 4.716872 6 7 8 9 10 6 H 0.000000 7 C 2.141252 0.000000 8 H 3.072122 1.077866 0.000000 9 C 2.764651 3.877926 4.192653 0.000000 10 H 3.023866 4.198816 4.519238 1.076513 0.000000 11 C 2.642989 1.315199 2.072984 4.940421 5.273168 12 H 3.713058 2.090626 2.414932 5.892676 6.246495 13 H 2.460586 2.091978 3.042874 5.096282 5.399662 14 C 3.670323 4.931735 5.261212 1.314770 2.072400 15 H 3.990708 5.084918 5.386128 2.093879 3.043275 16 H 4.456543 5.884057 6.236225 2.088858 2.413298 11 12 13 14 15 11 C 0.000000 12 H 1.074368 0.000000 13 H 1.074713 1.826603 0.000000 14 C 5.896417 6.840357 5.963756 0.000000 15 H 5.961925 6.838098 6.042456 1.074243 0.000000 16 H 6.838404 7.815021 6.836261 1.074086 1.824444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598822 -0.334704 -0.448374 2 1 0 -0.540174 0.424610 -1.220111 3 1 0 -0.525019 -1.305955 -0.932588 4 6 0 0.594836 -0.171299 0.521180 5 1 0 0.526810 -0.934929 1.292476 6 1 0 0.529213 0.796810 1.008451 7 6 0 1.923631 -0.299790 -0.190726 8 1 0 2.007259 -1.129019 -0.874233 9 6 0 -1.926329 -0.236673 0.269856 10 1 0 -2.015186 -0.829733 1.163872 11 6 0 2.950741 0.501203 -0.008508 12 1 0 3.883986 0.348544 -0.518427 13 1 0 2.904216 1.339282 0.662661 14 6 0 -2.944267 0.489301 -0.136819 15 1 0 -2.894286 1.098990 -1.019871 16 1 0 -3.875563 0.503168 0.398117 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6548768 1.3337895 1.3274913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3004321118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691337175 A.U. after 13 cycles Convg = 0.7296D-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 -0.000624161 -0.000064247 -0.001747128 2 1 -0.000255159 -0.000280714 0.000708230 3 1 0.000053437 0.000203641 -0.000090363 4 6 0.002332116 -0.000773020 -0.001076954 5 1 -0.000197748 -0.000199569 0.000207347 6 1 -0.000569050 0.000692893 0.001185456 7 6 -0.002442797 0.001180164 0.000264236 8 1 -0.000073700 0.000814993 -0.000319754 9 6 0.001530947 -0.000468965 0.003099988 10 1 -0.000659605 -0.000022098 0.000441542 11 6 0.001697008 -0.000369830 0.000268164 12 1 -0.000286247 -0.000525707 -0.000823972 13 1 0.000132926 0.000008759 0.000186177 14 6 -0.001469634 -0.000076355 -0.002415324 15 1 0.000165971 -0.000110735 0.000410845 16 1 0.000665697 -0.000009213 -0.000298490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099988 RMS 0.000995782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001752733 RMS 0.000538717 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= -1.90D-03 DEPred=-1.75D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 8.4853D-01 1.5656D+00 Trust test= 1.08D+00 RLast= 5.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00248 0.00342 0.01263 0.01408 Eigenvalues --- 0.02640 0.02673 0.02810 0.02951 0.04074 Eigenvalues --- 0.04104 0.05350 0.05398 0.09083 0.09263 Eigenvalues --- 0.12635 0.12705 0.15501 0.15998 0.15998 Eigenvalues --- 0.16000 0.16049 0.16242 0.20597 0.21976 Eigenvalues --- 0.22034 0.24070 0.27441 0.28574 0.31770 Eigenvalues --- 0.34815 0.35963 0.36280 0.36483 0.37084 Eigenvalues --- 0.37419 0.37958 0.39443 0.39543 0.39762 Eigenvalues --- 0.54510 0.57584 RFO step: Lambda=-1.22828747D-03 EMin= 1.75121565D-03 Quartic linear search produced a step of 0.47318. Iteration 1 RMS(Cart)= 0.15343725 RMS(Int)= 0.01336986 Iteration 2 RMS(Cart)= 0.02043037 RMS(Int)= 0.00020713 Iteration 3 RMS(Cart)= 0.00035745 RMS(Int)= 0.00007517 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04892 -0.00012 0.00272 -0.00145 0.00128 2.05019 R2 2.05558 -0.00013 0.00263 -0.00147 0.00116 2.05675 R3 2.92240 0.00102 -0.00781 0.00737 -0.00044 2.92196 R4 2.85826 -0.00092 -0.01168 0.00010 -0.01158 2.84669 R5 2.05508 0.00002 0.00227 -0.00080 0.00147 2.05655 R6 2.05188 -0.00118 0.00356 -0.00531 -0.00175 2.05013 R7 2.85906 -0.00106 -0.00987 -0.00114 -0.01101 2.84805 R8 2.03687 -0.00056 0.00257 -0.00290 -0.00033 2.03654 R9 2.48537 0.00125 0.00017 0.00295 0.00312 2.48849 R10 2.03432 0.00039 0.00271 0.00044 0.00316 2.03747 R11 2.48456 0.00175 0.00063 0.00422 0.00485 2.48941 R12 2.03026 -0.00074 0.00055 -0.00271 -0.00216 2.02810 R13 2.03091 -0.00014 0.00189 -0.00120 0.00069 2.03160 R14 2.03003 0.00013 -0.00061 0.00078 0.00017 2.03020 R15 2.02973 -0.00040 0.00188 -0.00208 -0.00020 2.02953 A1 1.88052 -0.00019 -0.00712 -0.00136 -0.00850 1.87201 A2 1.90763 -0.00010 0.00317 -0.00167 0.00153 1.90916 A3 1.91779 0.00022 0.01362 -0.00229 0.01134 1.92913 A4 1.89764 0.00023 -0.00288 0.00347 0.00056 1.89820 A5 1.90583 -0.00015 0.00112 -0.00195 -0.00090 1.90492 A6 1.95291 -0.00001 -0.00802 0.00368 -0.00436 1.94856 A7 1.89882 0.00014 -0.00287 0.00198 -0.00090 1.89793 A8 1.90595 0.00002 -0.00011 0.00137 0.00123 1.90718 A9 1.95404 -0.00001 -0.00243 0.00142 -0.00102 1.95303 A10 1.87970 -0.00018 -0.00752 -0.00082 -0.00837 1.87133 A11 1.90607 -0.00013 0.00306 -0.00323 -0.00018 1.90589 A12 1.91768 0.00016 0.00958 -0.00078 0.00879 1.92646 A13 2.01735 -0.00034 -0.00273 -0.00078 -0.00375 2.01360 A14 2.17606 0.00064 0.00005 0.00395 0.00376 2.17982 A15 2.08956 -0.00029 0.00259 -0.00224 0.00011 2.08967 A16 2.01650 -0.00027 -0.01211 0.00359 -0.00876 2.00774 A17 2.17540 0.00082 0.01025 0.00105 0.01106 2.18646 A18 2.09112 -0.00054 0.00178 -0.00382 -0.00229 2.08884 A19 2.12478 0.00019 0.00510 -0.00037 0.00467 2.12944 A20 2.12662 0.00008 0.00597 -0.00151 0.00439 2.13101 A21 2.03177 -0.00027 -0.01106 0.00204 -0.00910 2.02267 A22 2.13131 -0.00063 0.01361 -0.01036 0.00324 2.13455 A23 2.12279 0.00057 -0.01079 0.00877 -0.00204 2.12075 A24 2.02908 0.00007 -0.00283 0.00161 -0.00124 2.02785 D1 3.13946 0.00005 -0.00029 -0.01032 -0.01060 3.12886 D2 1.09226 0.00018 0.01049 -0.01123 -0.00075 1.09151 D3 -1.03546 -0.00003 0.00005 -0.01213 -0.01207 -1.04753 D4 -1.09527 -0.00011 -0.00869 -0.01091 -0.01962 -1.11488 D5 3.14072 0.00002 0.00209 -0.01183 -0.00977 3.13095 D6 1.01299 -0.00018 -0.00835 -0.01273 -0.02109 0.99190 D7 1.01118 -0.00015 -0.01445 -0.00870 -0.02312 0.98806 D8 -1.03602 -0.00002 -0.00367 -0.00961 -0.01327 -1.04930 D9 3.11944 -0.00022 -0.01411 -0.01051 -0.02459 3.09485 D10 -2.96137 -0.00040 -0.07656 -0.11151 -0.18805 3.13377 D11 0.19990 -0.00085 -0.06677 -0.15998 -0.22674 -0.02684 D12 1.26276 -0.00020 -0.07647 -0.10735 -0.18382 1.07893 D13 -1.85916 -0.00065 -0.06668 -0.15582 -0.22252 -2.08168 D14 -0.83892 -0.00039 -0.06839 -0.11275 -0.18115 -1.02007 D15 2.32234 -0.00083 -0.05860 -0.16122 -0.21984 2.10250 D16 -0.80390 -0.00036 -0.07319 -0.11538 -0.18856 -0.99245 D17 2.35979 -0.00084 -0.06068 -0.16490 -0.22556 2.13423 D18 1.30016 -0.00028 -0.07628 -0.11416 -0.19045 1.10970 D19 -1.81934 -0.00076 -0.06377 -0.16368 -0.22746 -2.04680 D20 -2.92488 -0.00049 -0.07805 -0.11754 -0.19559 -3.12047 D21 0.23880 -0.00096 -0.06554 -0.16706 -0.23260 0.00621 D22 3.10890 0.00082 -0.01778 0.05641 0.03863 -3.13565 D23 -0.02560 0.00028 -0.00992 0.02853 0.01861 -0.00699 D24 -0.00974 0.00033 -0.00479 0.00496 0.00017 -0.00958 D25 3.13895 -0.00022 0.00306 -0.02292 -0.01986 3.11909 D26 -0.02690 0.00047 -0.00930 0.03810 0.02879 0.00188 D27 3.11289 0.00072 -0.01112 0.05086 0.03973 -3.13056 D28 3.13514 0.00000 0.00087 -0.01239 -0.01151 3.12364 D29 -0.00824 0.00025 -0.00094 0.00037 -0.00056 -0.00880 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.624387 0.001800 NO RMS Displacement 0.164361 0.001200 NO Predicted change in Energy=-1.139303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166336 -0.502698 0.936964 2 1 0 -1.517744 -1.325077 0.654016 3 1 0 -2.435034 -0.648041 1.981595 4 6 0 -1.393632 0.829908 0.803052 5 1 0 -2.057212 1.647929 1.076645 6 1 0 -1.112098 0.977935 -0.234152 7 6 0 -0.174060 0.863921 1.687868 8 1 0 -0.360307 0.704163 2.737254 9 6 0 -3.418669 -0.505359 0.099766 10 1 0 -4.120876 0.280694 0.326710 11 6 0 1.058468 1.053809 1.264887 12 1 0 1.895257 1.064015 1.936818 13 1 0 1.289876 1.196440 0.224745 14 6 0 -3.686557 -1.360687 -0.865650 15 1 0 -3.009971 -2.149577 -1.137818 16 1 0 -4.596881 -1.300474 -1.432326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084914 0.000000 3 H 1.088383 1.749933 0.000000 4 C 1.546235 2.163695 2.158198 0.000000 5 H 2.157919 3.050968 2.496630 1.088278 0.000000 6 H 2.162223 2.501451 3.050163 1.084881 1.749378 7 C 2.529953 2.768763 2.735746 1.507121 2.129442 8 H 2.821223 3.130073 2.589203 2.196523 2.554957 9 C 1.506402 2.143046 2.128186 2.525535 2.728462 10 H 2.192337 3.076025 2.538357 2.822481 2.586589 11 C 3.595775 3.559371 3.951521 2.505238 3.177400 12 H 4.466635 4.359118 4.656668 3.486692 4.086914 13 H 3.916596 3.798032 4.512603 2.769476 3.483185 14 C 2.509310 2.648472 3.190764 3.583403 3.934341 15 H 2.780046 2.473300 3.509402 3.906003 4.498072 16 H 3.486765 3.719477 4.093178 4.449297 4.630111 6 7 8 9 10 6 H 0.000000 7 C 2.141746 0.000000 8 H 3.077239 1.077692 0.000000 9 C 2.762596 3.863222 4.215788 0.000000 10 H 3.139023 4.215479 4.486862 1.078184 0.000000 11 C 2.638982 1.316850 2.074376 4.881932 5.320102 12 H 3.710081 2.093821 2.420281 5.837423 6.276934 13 H 2.455160 2.096285 3.046005 5.008207 5.488646 14 C 3.534938 4.879239 5.320570 1.317337 2.074726 15 H 3.768272 5.010795 5.493700 2.098118 3.047158 16 H 4.332492 5.829370 6.273159 2.089903 2.412650 11 12 13 14 15 11 C 0.000000 12 H 1.073225 0.000000 13 H 1.075077 1.820774 0.000000 14 C 5.734478 6.699974 5.700241 0.000000 15 H 5.708491 6.621316 5.616146 1.074333 0.000000 16 H 6.693323 7.686988 6.605632 1.073981 1.823730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573008 -0.314669 -0.516963 2 1 0 -0.481623 0.532811 -1.188130 3 1 0 -0.464221 -1.215623 -1.117817 4 6 0 0.569324 -0.270380 0.524170 5 1 0 0.460193 -1.116951 1.199269 6 1 0 0.475079 0.630615 1.121072 7 6 0 1.926821 -0.328272 -0.127951 8 1 0 2.099813 -1.184574 -0.759016 9 6 0 -1.926840 -0.321886 0.143594 10 1 0 -2.098739 -1.141381 0.822826 11 6 0 2.869064 0.580991 0.011746 12 1 0 3.819369 0.495552 -0.479612 13 1 0 2.729908 1.459822 0.615136 14 6 0 -2.865223 0.585295 -0.034831 15 1 0 -2.732712 1.427416 -0.688640 16 1 0 -3.807888 0.525841 0.476328 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0961270 1.3910865 1.3585203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9794049377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692370771 A.U. after 13 cycles Convg = 0.3023D-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 0.000471633 -0.003650601 0.002079566 2 1 -0.000477146 0.000664530 -0.000511984 3 1 0.000339743 0.000494897 -0.000304975 4 6 -0.000263518 0.003257419 -0.001944443 5 1 -0.000125696 -0.000630458 0.000164759 6 1 0.000294802 -0.000409880 0.000696819 7 6 0.001795237 -0.000820746 0.000196612 8 1 0.000238590 0.001086272 -0.000187848 9 6 -0.000914566 0.000199781 -0.002039292 10 1 -0.000356881 -0.001211232 -0.000060225 11 6 0.000058445 -0.001397957 -0.000334657 12 1 -0.000292368 0.000014169 0.000677000 13 1 -0.000997677 0.000670461 0.000243735 14 6 -0.000322248 0.002108147 0.000193338 15 1 0.000291733 -0.000114810 0.000962899 16 1 0.000259917 -0.000259990 0.000168697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650601 RMS 0.001086218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002143071 RMS 0.000630625 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= -1.03D-03 DEPred=-1.14D-03 R= 9.07D-01 SS= 1.41D+00 RLast= 7.26D-01 DXNew= 1.4270D+00 2.1765D+00 Trust test= 9.07D-01 RLast= 7.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00175 0.00246 0.00342 0.01278 0.01504 Eigenvalues --- 0.02646 0.02677 0.02841 0.03049 0.04076 Eigenvalues --- 0.04155 0.05394 0.05450 0.09064 0.09290 Eigenvalues --- 0.12668 0.12721 0.15828 0.15999 0.15999 Eigenvalues --- 0.16002 0.16067 0.16243 0.20883 0.21958 Eigenvalues --- 0.22011 0.24378 0.27546 0.28574 0.31627 Eigenvalues --- 0.34815 0.35982 0.36294 0.36483 0.37073 Eigenvalues --- 0.37418 0.37918 0.39430 0.39506 0.39728 Eigenvalues --- 0.54728 0.58849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.32570171D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26259 -0.26259 Iteration 1 RMS(Cart)= 0.09749199 RMS(Int)= 0.00481896 Iteration 2 RMS(Cart)= 0.00643671 RMS(Int)= 0.00005235 Iteration 3 RMS(Cart)= 0.00001745 RMS(Int)= 0.00005091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05019 -0.00066 0.00033 -0.00217 -0.00184 2.04835 R2 2.05675 -0.00044 0.00031 -0.00160 -0.00130 2.05545 R3 2.92196 0.00192 -0.00011 0.00729 0.00718 2.92914 R4 2.84669 0.00130 -0.00304 0.00570 0.00266 2.84934 R5 2.05655 -0.00036 0.00039 -0.00127 -0.00088 2.05566 R6 2.05013 -0.00065 -0.00046 -0.00213 -0.00259 2.04754 R7 2.84805 0.00099 -0.00289 0.00436 0.00147 2.84952 R8 2.03654 -0.00039 -0.00009 -0.00121 -0.00129 2.03525 R9 2.48849 -0.00144 0.00082 -0.00291 -0.00209 2.48639 R10 2.03747 -0.00066 0.00083 -0.00216 -0.00133 2.03614 R11 2.48941 -0.00214 0.00127 -0.00457 -0.00330 2.48611 R12 2.02810 0.00020 -0.00057 0.00047 -0.00010 2.02800 R13 2.03160 -0.00036 0.00018 -0.00113 -0.00095 2.03065 R14 2.03020 0.00002 0.00004 0.00028 0.00032 2.03052 R15 2.02953 -0.00032 -0.00005 -0.00117 -0.00122 2.02831 A1 1.87201 0.00027 -0.00223 0.00639 0.00416 1.87618 A2 1.90916 -0.00013 0.00040 -0.00529 -0.00491 1.90425 A3 1.92913 -0.00022 0.00298 -0.00590 -0.00296 1.92618 A4 1.89820 -0.00012 0.00015 0.00096 0.00111 1.89932 A5 1.90492 0.00040 -0.00024 0.00759 0.00736 1.91228 A6 1.94856 -0.00018 -0.00114 -0.00321 -0.00438 1.94418 A7 1.89793 0.00002 -0.00024 0.00095 0.00073 1.89866 A8 1.90718 0.00007 0.00032 -0.00307 -0.00277 1.90441 A9 1.95303 -0.00067 -0.00027 -0.00644 -0.00672 1.94630 A10 1.87133 0.00020 -0.00220 0.00681 0.00461 1.87593 A11 1.90589 0.00043 -0.00005 0.00600 0.00596 1.91185 A12 1.92646 -0.00002 0.00231 -0.00360 -0.00133 1.92514 A13 2.01360 0.00035 -0.00098 0.00291 0.00184 2.01545 A14 2.17982 -0.00010 0.00099 -0.00095 -0.00005 2.17977 A15 2.08967 -0.00025 0.00003 -0.00165 -0.00170 2.08796 A16 2.00774 0.00129 -0.00230 0.00907 0.00666 2.01440 A17 2.18646 -0.00121 0.00290 -0.00741 -0.00461 2.18184 A18 2.08884 -0.00007 -0.00060 -0.00118 -0.00189 2.08695 A19 2.12944 -0.00036 0.00123 -0.00291 -0.00183 2.12761 A20 2.13101 -0.00068 0.00115 -0.00498 -0.00398 2.12703 A21 2.02267 0.00105 -0.00239 0.00827 0.00573 2.02840 A22 2.13455 -0.00125 0.00085 -0.00926 -0.00852 2.12604 A23 2.12075 0.00082 -0.00053 0.00615 0.00550 2.12625 A24 2.02785 0.00044 -0.00032 0.00334 0.00291 2.03075 D1 3.12886 -0.00021 -0.00278 -0.01880 -0.02157 3.10729 D2 1.09151 -0.00050 -0.00020 -0.02577 -0.02596 1.06555 D3 -1.04753 -0.00008 -0.00317 -0.01473 -0.01790 -1.06544 D4 -1.11488 -0.00003 -0.00515 -0.01355 -0.01870 -1.13358 D5 3.13095 -0.00032 -0.00257 -0.02053 -0.02309 3.10786 D6 0.99190 0.00010 -0.00554 -0.00949 -0.01503 0.97687 D7 0.98806 0.00028 -0.00607 -0.00547 -0.01156 0.97650 D8 -1.04930 -0.00002 -0.00349 -0.01245 -0.01594 -1.06524 D9 3.09485 0.00041 -0.00646 -0.00141 -0.00789 3.08696 D10 3.13377 0.00000 -0.04938 -0.07278 -0.12218 3.01159 D11 -0.02684 0.00024 -0.05954 -0.04320 -0.10272 -0.12956 D12 1.07893 -0.00044 -0.04827 -0.08169 -0.12999 0.94895 D13 -2.08168 -0.00020 -0.05843 -0.05212 -0.11052 -2.19220 D14 -1.02007 -0.00044 -0.04757 -0.08588 -0.13346 -1.15354 D15 2.10250 -0.00020 -0.05773 -0.05630 -0.11400 1.98850 D16 -0.99245 -0.00043 -0.04951 -0.10130 -0.15082 -1.14327 D17 2.13423 -0.00022 -0.05923 -0.07677 -0.13598 1.99825 D18 1.10970 -0.00055 -0.05001 -0.10020 -0.15023 0.95947 D19 -2.04680 -0.00033 -0.05973 -0.07567 -0.13539 -2.18220 D20 -3.12047 -0.00005 -0.05136 -0.09042 -0.14179 3.02093 D21 0.00621 0.00017 -0.06108 -0.06588 -0.12695 -0.12074 D22 -3.13565 -0.00022 0.01014 -0.01978 -0.00962 3.13792 D23 -0.00699 0.00057 0.00489 0.01773 0.02263 0.01564 D24 -0.00958 0.00001 0.00004 0.00579 0.00582 -0.00376 D25 3.11909 0.00080 -0.00521 0.04330 0.03807 -3.12603 D26 0.00188 0.00036 0.00756 0.00709 0.01468 0.01656 D27 -3.13056 -0.00026 0.01043 -0.02357 -0.01311 3.13952 D28 3.12364 0.00063 -0.00302 0.03804 0.03498 -3.12457 D29 -0.00880 0.00000 -0.00015 0.00737 0.00719 -0.00161 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.376280 0.001800 NO RMS Displacement 0.097133 0.001200 NO Predicted change in Energy=-2.654183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161484 -0.501243 0.958136 2 1 0 -1.500157 -1.306744 0.660233 3 1 0 -2.405989 -0.650010 2.007503 4 6 0 -1.416859 0.849538 0.804761 5 1 0 -2.096118 1.656244 1.071524 6 1 0 -1.140783 0.986553 -0.233992 7 6 0 -0.193034 0.909281 1.683650 8 1 0 -0.383016 0.898977 2.743719 9 6 0 -3.425348 -0.528972 0.136333 10 1 0 -4.194593 0.158249 0.447699 11 6 0 1.046044 0.970830 1.245388 12 1 0 1.883115 1.014991 1.915508 13 1 0 1.276046 0.997321 0.196049 14 6 0 -3.635672 -1.313508 -0.898583 15 1 0 -2.899875 -2.022715 -1.230530 16 1 0 -4.558053 -1.291890 -1.447026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083942 0.000000 3 H 1.087697 1.751275 0.000000 4 C 1.550032 2.162725 2.161854 0.000000 5 H 2.161454 3.050185 2.508164 1.087810 0.000000 6 H 2.162530 2.487569 3.050145 1.083512 1.750864 7 C 2.527992 2.768884 2.726434 1.507899 2.134100 8 H 2.883032 3.233284 2.652130 2.197915 2.510858 9 C 1.507807 2.141439 2.134249 2.526088 2.723345 10 H 2.197501 3.074307 2.507065 2.884646 2.652686 11 C 3.540868 3.465962 3.889020 2.504946 3.220746 12 H 4.424286 4.291002 4.601859 3.485823 4.117986 13 H 3.826628 3.637511 4.421815 2.764797 3.545720 14 C 2.506074 2.643932 3.224544 3.535998 3.882136 15 H 2.765927 2.459026 3.551492 3.819893 4.413640 16 H 3.486183 3.713690 4.120335 4.418525 4.593007 6 7 8 9 10 6 H 0.000000 7 C 2.140455 0.000000 8 H 3.073864 1.077008 0.000000 9 C 2.766441 3.861427 4.253620 0.000000 10 H 3.236749 4.254891 4.510932 1.077478 0.000000 11 C 2.640270 1.315742 2.071804 4.844870 5.362917 12 H 3.710137 2.091728 2.415521 5.807674 6.310864 13 H 2.454814 2.092582 3.041838 4.943303 5.540330 14 C 3.457807 4.843601 5.361084 1.315592 2.071457 15 H 3.625353 4.941258 5.537645 2.091818 3.041274 16 H 4.282580 5.805142 6.308183 2.090954 2.413501 11 12 13 14 15 11 C 0.000000 12 H 1.073172 0.000000 13 H 1.074576 1.823564 0.000000 14 C 5.633230 6.618008 5.537429 0.000000 15 H 5.537306 6.480911 5.347341 1.074505 0.000000 16 H 6.616260 7.623450 6.478958 1.073333 1.824974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556576 -0.315409 -0.539705 2 1 0 -0.448634 0.559834 -1.169967 3 1 0 -0.422975 -1.191253 -1.170683 4 6 0 0.555016 -0.302967 0.540484 5 1 0 0.420875 -1.164372 1.191113 6 1 0 0.446867 0.585831 1.150680 7 6 0 1.928919 -0.348115 -0.079284 8 1 0 2.168357 -1.254409 -0.609611 9 6 0 -1.929062 -0.346882 0.083813 10 1 0 -2.169812 -1.245859 0.626803 11 6 0 2.817402 0.619959 -0.011397 12 1 0 3.784593 0.535185 -0.468622 13 1 0 2.621877 1.533271 0.519965 14 6 0 -2.815800 0.621846 0.006067 15 1 0 -2.619600 1.526949 -0.538776 16 1 0 -3.780944 0.544228 0.469228 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3810590 1.4255497 1.3792591 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3771516078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692538007 A.U. after 12 cycles Convg = 0.5529D-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 0.000262163 -0.001289061 0.000380692 2 1 0.000050391 0.000326597 -0.000267799 3 1 -0.000001444 0.000209829 -0.000549171 4 6 -0.000047792 0.001244516 -0.000428514 5 1 0.000378167 -0.000482882 0.000031414 6 1 0.000059048 -0.000400064 -0.000184934 7 6 -0.000162622 0.001378219 0.000905071 8 1 0.000061862 -0.000752961 0.000078943 9 6 -0.001767431 -0.000125947 0.001526369 10 1 0.000487938 0.000460873 -0.000604677 11 6 0.000369341 0.001046736 -0.000505490 12 1 0.000063932 -0.000636748 0.000237092 13 1 -0.000142446 -0.000478178 -0.000106087 14 6 -0.000077725 -0.001121358 0.000252833 15 1 0.000238764 0.000254352 -0.000361955 16 1 0.000227854 0.000366078 -0.000403788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767431 RMS 0.000620179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001076212 RMS 0.000351079 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.67D-04 DEPred=-2.65D-04 R= 6.30D-01 SS= 1.41D+00 RLast= 4.59D-01 DXNew= 2.4000D+00 1.3784D+00 Trust test= 6.30D-01 RLast= 4.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00245 0.00342 0.01282 0.01652 Eigenvalues --- 0.02653 0.02708 0.02833 0.03655 0.04127 Eigenvalues --- 0.04208 0.05368 0.05412 0.09002 0.09187 Eigenvalues --- 0.12630 0.12697 0.15371 0.16000 0.16000 Eigenvalues --- 0.16009 0.16059 0.16124 0.20644 0.21960 Eigenvalues --- 0.22054 0.24053 0.27491 0.28575 0.31274 Eigenvalues --- 0.34815 0.35949 0.36177 0.36500 0.37054 Eigenvalues --- 0.37419 0.37929 0.39428 0.39512 0.39755 Eigenvalues --- 0.54744 0.58920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.88593923D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69763 0.37037 -0.06800 Iteration 1 RMS(Cart)= 0.01170199 RMS(Int)= 0.00013732 Iteration 2 RMS(Cart)= 0.00015888 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04835 -0.00014 0.00064 -0.00105 -0.00041 2.04795 R2 2.05545 -0.00056 0.00047 -0.00175 -0.00128 2.05417 R3 2.92914 0.00108 -0.00220 0.00459 0.00239 2.93153 R4 2.84934 0.00053 -0.00159 0.00376 0.00217 2.85151 R5 2.05566 -0.00059 0.00037 -0.00167 -0.00130 2.05436 R6 2.04754 0.00014 0.00066 -0.00048 0.00018 2.04773 R7 2.84952 0.00053 -0.00119 0.00330 0.00211 2.85163 R8 2.03525 0.00007 0.00037 -0.00021 0.00016 2.03541 R9 2.48639 0.00040 0.00085 -0.00059 0.00025 2.48664 R10 2.03614 -0.00023 0.00062 -0.00127 -0.00065 2.03549 R11 2.48611 0.00064 0.00133 -0.00087 0.00046 2.48657 R12 2.02800 0.00017 -0.00012 0.00050 0.00038 2.02838 R13 2.03065 0.00006 0.00033 -0.00024 0.00009 2.03075 R14 2.03052 0.00011 -0.00009 0.00045 0.00036 2.03088 R15 2.02831 0.00002 0.00036 -0.00048 -0.00013 2.02818 A1 1.87618 0.00021 -0.00184 0.00457 0.00273 1.87891 A2 1.90425 -0.00022 0.00159 -0.00310 -0.00150 1.90275 A3 1.92618 -0.00003 0.00166 -0.00208 -0.00041 1.92577 A4 1.89932 -0.00012 -0.00030 -0.00060 -0.00090 1.89842 A5 1.91228 -0.00012 -0.00229 0.00280 0.00051 1.91279 A6 1.94418 0.00027 0.00103 -0.00138 -0.00034 1.94384 A7 1.89866 0.00000 -0.00028 0.00006 -0.00022 1.89844 A8 1.90441 -0.00021 0.00092 -0.00277 -0.00184 1.90257 A9 1.94630 -0.00004 0.00196 -0.00388 -0.00191 1.94440 A10 1.87593 0.00017 -0.00196 0.00477 0.00280 1.87874 A11 1.91185 -0.00005 -0.00181 0.00264 0.00082 1.91267 A12 1.92514 0.00013 0.00100 -0.00050 0.00050 1.92564 A13 2.01545 0.00028 -0.00081 0.00230 0.00144 2.01689 A14 2.17977 -0.00048 0.00027 -0.00243 -0.00221 2.17757 A15 2.08796 0.00020 0.00052 0.00013 0.00061 2.08857 A16 2.01440 0.00044 -0.00261 0.00514 0.00247 2.01687 A17 2.18184 -0.00086 0.00215 -0.00640 -0.00430 2.17754 A18 2.08695 0.00042 0.00042 0.00126 0.00162 2.08857 A19 2.12761 -0.00009 0.00087 -0.00182 -0.00093 2.12668 A20 2.12703 -0.00013 0.00150 -0.00244 -0.00093 2.12610 A21 2.02840 0.00024 -0.00235 0.00435 0.00201 2.03041 A22 2.12604 0.00002 0.00280 -0.00301 -0.00024 2.12580 A23 2.12625 0.00006 -0.00180 0.00226 0.00044 2.12670 A24 2.03075 -0.00007 -0.00096 0.00092 -0.00007 2.03069 D1 3.10729 0.00002 0.00580 -0.00904 -0.00324 3.10405 D2 1.06555 -0.00006 0.00780 -0.01323 -0.00544 1.06011 D3 -1.06544 -0.00006 0.00459 -0.00816 -0.00357 -1.06901 D4 -1.13358 0.00008 0.00432 -0.00564 -0.00132 -1.13491 D5 3.10786 0.00000 0.00632 -0.00983 -0.00352 3.10434 D6 0.97687 0.00000 0.00311 -0.00476 -0.00165 0.97522 D7 0.97650 0.00003 0.00192 -0.00342 -0.00149 0.97501 D8 -1.06524 -0.00006 0.00392 -0.00761 -0.00369 -1.06893 D9 3.08696 -0.00005 0.00071 -0.00254 -0.00182 3.08514 D10 3.01159 0.00046 0.02416 0.01240 0.03657 3.04815 D11 -0.12956 -0.00009 0.01564 -0.00161 0.01403 -0.11553 D12 0.94895 0.00029 0.02681 0.00634 0.03316 0.98210 D13 -2.19220 -0.00026 0.01829 -0.00766 0.01062 -2.18159 D14 -1.15354 0.00035 0.02804 0.00612 0.03416 -1.11937 D15 1.98850 -0.00021 0.01952 -0.00789 0.01162 2.00012 D16 -1.14327 0.00028 0.03278 -0.01019 0.02259 -1.12068 D17 1.99825 -0.00024 0.02578 -0.02223 0.00354 2.00179 D18 0.95947 0.00022 0.03248 -0.01085 0.02163 0.98110 D19 -2.18220 -0.00029 0.02547 -0.02289 0.00258 -2.17961 D20 3.02093 0.00048 0.02957 -0.00371 0.02587 3.04679 D21 -0.12074 -0.00004 0.02257 -0.01575 0.00682 -0.11392 D22 3.13792 0.00082 0.00553 0.01401 0.01954 -3.12573 D23 0.01564 -0.00014 -0.00558 0.00832 0.00274 0.01839 D24 -0.00376 0.00028 -0.00175 0.00151 -0.00023 -0.00399 D25 -3.12603 -0.00067 -0.01286 -0.00418 -0.01703 3.14012 D26 0.01656 -0.00014 -0.00248 0.00408 0.00158 0.01815 D27 3.13952 0.00079 0.00666 0.01489 0.02155 -3.12212 D28 -3.12457 -0.00071 -0.01136 -0.01047 -0.02182 3.13680 D29 -0.00161 0.00022 -0.00221 0.00035 -0.00186 -0.00347 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.042249 0.001800 NO RMS Displacement 0.011721 0.001200 NO Predicted change in Energy=-6.741595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160820 -0.500843 0.957779 2 1 0 -1.498206 -1.303057 0.654695 3 1 0 -2.402237 -0.651297 2.006919 4 6 0 -1.418513 0.852789 0.805492 5 1 0 -2.098911 1.657042 1.073945 6 1 0 -1.142582 0.989080 -0.233497 7 6 0 -0.193865 0.911355 1.685230 8 1 0 -0.381141 0.876620 2.745347 9 6 0 -3.427365 -0.528763 0.138004 10 1 0 -4.185668 0.178252 0.430113 11 6 0 1.044154 0.978550 1.244412 12 1 0 1.883064 1.003786 1.913532 13 1 0 1.270588 1.013471 0.194495 14 6 0 -3.638257 -1.322359 -0.890173 15 1 0 -2.903866 -2.037097 -1.213881 16 1 0 -4.552151 -1.290629 -1.452039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083727 0.000000 3 H 1.087021 1.752305 0.000000 4 C 1.551299 2.162582 2.161808 0.000000 5 H 2.161896 3.049394 2.508162 1.087121 0.000000 6 H 2.162363 2.483796 3.049103 1.083610 1.752182 7 C 2.528319 2.768922 2.724384 1.509016 2.135162 8 H 2.874032 3.220194 2.639059 2.199943 2.520591 9 C 1.508955 2.141998 2.135122 2.527788 2.723696 10 H 2.199911 3.076876 2.520932 2.872813 2.637403 11 C 3.541556 3.466568 3.887856 2.504635 3.219980 12 H 4.419318 4.282427 4.594761 3.485824 4.121623 13 H 3.827572 3.639273 4.421083 2.762318 3.541346 14 C 2.504523 2.639471 3.220437 3.540312 3.886409 15 H 2.761938 2.450769 3.541981 3.825648 4.419136 16 H 3.485606 3.710129 4.122532 4.417055 4.592140 6 7 8 9 10 6 H 0.000000 7 C 2.141872 0.000000 8 H 3.076678 1.077092 0.000000 9 C 2.768049 3.863078 4.248861 0.000000 10 H 3.218415 4.248205 4.508043 1.077135 0.000000 11 C 2.639345 1.315875 2.072356 4.846712 5.352999 12 H 3.710052 2.091483 2.415515 5.805331 6.301710 13 H 2.450951 2.092209 3.042002 4.944941 5.524838 14 C 3.464443 4.846237 5.353627 1.315834 2.072353 15 H 3.636072 4.943917 5.525339 2.092060 3.041957 16 H 4.278677 5.803951 6.301773 2.091368 2.415454 11 12 13 14 15 11 C 0.000000 12 H 1.073372 0.000000 13 H 1.074624 1.824913 0.000000 14 C 5.636986 6.614885 5.543408 0.000000 15 H 5.542941 6.476294 5.358690 1.074694 0.000000 16 H 6.613521 7.615997 6.474893 1.073267 1.825041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556775 -0.309799 -0.540419 2 1 0 -0.449449 0.572995 -1.159789 3 1 0 -0.422368 -1.178993 -1.179207 4 6 0 0.556226 -0.307568 0.540207 5 1 0 0.421879 -1.174241 1.182593 6 1 0 0.448520 0.577536 1.155999 7 6 0 1.929644 -0.348292 -0.083649 8 1 0 2.160530 -1.240479 -0.641163 9 6 0 -1.929780 -0.348380 0.084335 10 1 0 -2.159687 -1.237925 0.646538 11 6 0 2.818652 0.618630 -0.004572 12 1 0 3.778503 0.545780 -0.479447 13 1 0 2.624215 1.523776 0.541068 14 6 0 -2.818328 0.618759 0.003449 15 1 0 -2.623381 1.522528 -0.544424 16 1 0 -3.776597 0.548931 0.481724 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3886665 1.4241991 1.3789696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3429678676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692599330 A.U. after 9 cycles Convg = 0.9969D-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 -0.000319074 -0.000589336 0.000355943 2 1 -0.000065964 0.000059665 -0.000048918 3 1 0.000038761 -0.000008390 -0.000074070 4 6 0.000097321 0.000717080 0.000014821 5 1 0.000092256 -0.000107701 -0.000037632 6 1 0.000070891 -0.000033639 -0.000004617 7 6 -0.000288966 -0.000156182 0.000108294 8 1 -0.000075592 0.000011347 -0.000055309 9 6 0.000131287 0.000446632 0.000064289 10 1 0.000049037 -0.000105550 0.000126588 11 6 0.000279789 0.000014301 -0.000156997 12 1 0.000028349 0.000011631 -0.000014840 13 1 -0.000002008 0.000028699 0.000022406 14 6 0.000211696 -0.000090199 -0.000394734 15 1 -0.000135177 -0.000070249 0.000084506 16 1 -0.000112604 -0.000128109 0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717080 RMS 0.000198833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000532509 RMS 0.000109554 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.13D-05 DEPred=-6.74D-05 R= 9.10D-01 SS= 1.41D+00 RLast= 8.70D-02 DXNew= 2.4000D+00 2.6089D-01 Trust test= 9.10D-01 RLast= 8.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00245 0.00343 0.01291 0.01691 Eigenvalues --- 0.02652 0.02758 0.02816 0.03885 0.04142 Eigenvalues --- 0.04493 0.05303 0.05419 0.08986 0.09168 Eigenvalues --- 0.12615 0.12705 0.15359 0.15997 0.16002 Eigenvalues --- 0.16028 0.16084 0.16131 0.20357 0.21970 Eigenvalues --- 0.22048 0.23766 0.27694 0.28589 0.30427 Eigenvalues --- 0.34826 0.35821 0.36092 0.36473 0.37047 Eigenvalues --- 0.37415 0.37939 0.39437 0.39519 0.39695 Eigenvalues --- 0.54755 0.59240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.85183215D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92460 0.06135 -0.02313 0.03718 Iteration 1 RMS(Cart)= 0.00721637 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00004169 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04795 -0.00007 0.00001 -0.00021 -0.00020 2.04774 R2 2.05417 -0.00008 0.00007 -0.00036 -0.00029 2.05388 R3 2.93153 0.00053 -0.00027 0.00207 0.00180 2.93333 R4 2.85151 -0.00006 0.00023 -0.00017 0.00006 2.85157 R5 2.05436 -0.00015 0.00006 -0.00053 -0.00047 2.05389 R6 2.04773 0.00002 0.00009 -0.00003 0.00006 2.04778 R7 2.85163 -0.00011 0.00023 -0.00032 -0.00009 2.85154 R8 2.03541 -0.00004 0.00002 -0.00013 -0.00011 2.03530 R9 2.48664 0.00034 -0.00011 0.00076 0.00066 2.48730 R10 2.03549 -0.00007 -0.00005 -0.00018 -0.00023 2.03526 R11 2.48657 0.00041 -0.00017 0.00103 0.00086 2.48743 R12 2.02838 0.00001 0.00005 -0.00001 0.00004 2.02842 R13 2.03075 -0.00002 -0.00002 -0.00004 -0.00006 2.03069 R14 2.03088 -0.00007 -0.00004 -0.00013 -0.00017 2.03071 R15 2.02818 0.00009 0.00003 0.00016 0.00020 2.02838 A1 1.87891 0.00000 0.00005 0.00031 0.00036 1.87927 A2 1.90275 0.00002 0.00013 -0.00027 -0.00015 1.90260 A3 1.92577 -0.00004 -0.00035 -0.00056 -0.00091 1.92486 A4 1.89842 0.00001 0.00003 0.00029 0.00032 1.89873 A5 1.91279 0.00005 -0.00011 0.00045 0.00035 1.91314 A6 1.94384 -0.00004 0.00025 -0.00020 0.00005 1.94389 A7 1.89844 0.00002 0.00004 0.00023 0.00027 1.89871 A8 1.90257 0.00005 0.00013 -0.00007 0.00006 1.90263 A9 1.94440 -0.00010 0.00028 -0.00064 -0.00036 1.94403 A10 1.87874 0.00001 0.00004 0.00051 0.00054 1.87928 A11 1.91267 0.00005 -0.00014 0.00033 0.00020 1.91287 A12 1.92564 -0.00002 -0.00035 -0.00031 -0.00066 1.92498 A13 2.01689 -0.00006 0.00001 -0.00036 -0.00034 2.01655 A14 2.17757 -0.00004 0.00003 -0.00032 -0.00028 2.17729 A15 2.08857 0.00011 -0.00003 0.00062 0.00061 2.08918 A16 2.01687 -0.00008 0.00005 -0.00033 -0.00028 2.01659 A17 2.17754 -0.00002 -0.00002 -0.00034 -0.00036 2.17718 A18 2.08857 0.00010 -0.00001 0.00072 0.00072 2.08929 A19 2.12668 0.00004 -0.00008 0.00021 0.00013 2.12681 A20 2.12610 -0.00001 -0.00004 -0.00010 -0.00014 2.12596 A21 2.03041 -0.00002 0.00011 -0.00010 0.00001 2.03042 A22 2.12580 0.00002 0.00002 0.00009 0.00011 2.12591 A23 2.12670 0.00004 -0.00003 0.00032 0.00029 2.12698 A24 2.03069 -0.00006 0.00001 -0.00041 -0.00040 2.03029 D1 3.10405 -0.00002 0.00094 0.00017 0.00112 3.10516 D2 1.06011 -0.00006 0.00080 -0.00052 0.00029 1.06040 D3 -1.06901 0.00000 0.00097 0.00034 0.00131 -1.06770 D4 -1.13491 0.00001 0.00109 0.00055 0.00164 -1.13326 D5 3.10434 -0.00003 0.00095 -0.00014 0.00081 3.10516 D6 0.97522 0.00002 0.00112 0.00072 0.00184 0.97706 D7 0.97501 0.00005 0.00113 0.00118 0.00232 0.97733 D8 -1.06893 0.00000 0.00100 0.00049 0.00149 -1.06744 D9 3.08514 0.00006 0.00116 0.00135 0.00251 3.08765 D10 3.04815 -0.00003 0.00595 0.00006 0.00601 3.05416 D11 -0.11553 0.00008 0.00882 0.00249 0.01130 -0.10423 D12 0.98210 -0.00004 0.00616 -0.00026 0.00590 0.98800 D13 -2.18159 0.00007 0.00903 0.00216 0.01119 -2.17039 D14 -1.11937 -0.00005 0.00603 -0.00079 0.00524 -1.11413 D15 2.00012 0.00005 0.00890 0.00163 0.01053 2.01065 D16 -1.12068 0.00000 0.00743 0.00131 0.00874 -1.11194 D17 2.00179 0.00002 0.01003 -0.00199 0.00804 2.00983 D18 0.98110 -0.00001 0.00756 0.00141 0.00897 0.99008 D19 -2.17961 0.00002 0.01016 -0.00190 0.00827 -2.17134 D20 3.04679 0.00002 0.00731 0.00205 0.00936 3.05615 D21 -0.11392 0.00005 0.00992 -0.00126 0.00866 -0.10527 D22 -3.12573 -0.00002 -0.00277 0.00397 0.00119 -3.12454 D23 0.01839 0.00001 -0.00122 0.00102 -0.00019 0.01819 D24 -0.00399 0.00000 -0.00007 0.00052 0.00045 -0.00354 D25 3.14012 0.00004 0.00149 -0.00242 -0.00094 3.13919 D26 0.01815 0.00008 -0.00140 0.00197 0.00058 0.01872 D27 -3.12212 -0.00017 -0.00292 -0.00304 -0.00595 -3.12807 D28 3.13680 0.00019 0.00158 0.00448 0.00606 -3.14032 D29 -0.00347 -0.00007 0.00006 -0.00053 -0.00047 -0.00394 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.026843 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-3.468455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161870 -0.499642 0.955865 2 1 0 -1.500042 -1.302125 0.652165 3 1 0 -2.405164 -0.651462 2.004217 4 6 0 -1.417022 0.854005 0.806422 5 1 0 -2.095833 1.658735 1.076449 6 1 0 -1.140056 0.991764 -0.232129 7 6 0 -0.192326 0.908199 1.686293 8 1 0 -0.379493 0.862732 2.745965 9 6 0 -3.426791 -0.525132 0.133451 10 1 0 -4.182532 0.186005 0.421719 11 6 0 1.045568 0.982905 1.245297 12 1 0 1.884947 1.003489 1.914023 13 1 0 1.271153 1.027676 0.195602 14 6 0 -3.640614 -1.325732 -0.889258 15 1 0 -2.910643 -2.048315 -1.205160 16 1 0 -4.555057 -1.296201 -1.450548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083619 0.000000 3 H 1.086868 1.752327 0.000000 4 C 1.552254 2.163235 2.162769 0.000000 5 H 2.162750 3.049864 2.508675 1.086871 0.000000 6 H 2.163267 2.484651 3.049907 1.083639 1.752351 7 C 2.528764 2.768587 2.725853 1.508970 2.135076 8 H 2.870086 3.213446 2.635587 2.199630 2.523238 9 C 1.508986 2.141295 2.135286 2.528652 2.725796 10 H 2.199659 3.076263 2.522834 2.870935 2.636649 11 C 3.545331 3.471785 3.892900 2.504711 3.217710 12 H 4.422012 4.285590 4.599136 3.485989 4.120374 13 H 3.833582 3.649102 4.427855 2.762164 3.537050 14 C 2.504714 2.637915 3.217635 3.545553 3.893250 15 H 2.762079 2.448725 3.536496 3.834166 4.428529 16 H 3.486069 3.708714 4.119846 4.423185 4.600559 6 7 8 9 10 6 H 0.000000 7 C 2.141382 0.000000 8 H 3.076386 1.077035 0.000000 9 C 2.768352 3.863615 4.247049 0.000000 10 H 3.214564 4.247641 4.508125 1.077014 0.000000 11 C 2.638147 1.316222 2.072980 4.848955 5.352230 12 H 3.709009 2.091890 2.416532 5.807036 6.301552 13 H 2.449117 2.092417 3.042399 4.948308 5.522882 14 C 3.472088 4.849186 5.351555 1.316289 2.073086 15 H 3.650185 4.948811 5.521984 2.092457 3.042470 16 H 4.287372 5.807975 6.301354 2.092029 2.416835 11 12 13 14 15 11 C 0.000000 12 H 1.073394 0.000000 13 H 1.074594 1.824910 0.000000 14 C 5.643265 6.619326 5.553460 0.000000 15 H 5.553795 6.483864 5.376921 1.074606 0.000000 16 H 6.620340 7.621192 6.484978 1.073371 1.824826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558193 -0.308404 -0.539227 2 1 0 -0.452180 0.575928 -1.156438 3 1 0 -0.426249 -1.176044 -1.180378 4 6 0 0.558310 -0.309202 0.539157 5 1 0 0.426393 -1.177847 1.178954 6 1 0 0.452267 0.574185 1.157750 7 6 0 1.929854 -0.346756 -0.088896 8 1 0 2.156246 -1.233232 -0.657147 9 6 0 -1.929664 -0.346635 0.088979 10 1 0 -2.156905 -1.234735 0.654309 11 6 0 2.821637 0.617371 -0.001578 12 1 0 3.779697 0.548024 -0.480625 13 1 0 2.630629 1.516946 0.554329 14 6 0 -2.821627 0.617472 0.002265 15 1 0 -2.630914 1.517165 -0.553575 16 1 0 -3.780885 0.546532 0.478620 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4160375 1.4217552 1.3772855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2856343844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692601753 A.U. after 9 cycles Convg = 0.7447D-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 -0.000074547 -0.000075164 -0.000079834 2 1 0.000038684 0.000020641 0.000008032 3 1 -0.000007896 0.000034755 0.000013323 4 6 0.000124604 0.000187413 0.000034070 5 1 -0.000053243 -0.000020396 -0.000002182 6 1 -0.000027797 -0.000025465 0.000001495 7 6 0.000103288 -0.000194533 -0.000100656 8 1 -0.000001307 0.000073321 0.000000035 9 6 0.000005645 -0.000190619 -0.000107533 10 1 0.000012211 0.000039751 -0.000042017 11 6 -0.000124854 -0.000119128 0.000070443 12 1 -0.000004397 0.000075362 -0.000008603 13 1 -0.000004698 0.000048025 0.000009371 14 6 -0.000027070 0.000023755 0.000279828 15 1 0.000029653 0.000070994 -0.000043562 16 1 0.000011724 0.000051287 -0.000032210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279828 RMS 0.000082551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249691 RMS 0.000047108 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 4 5 6 7 DE= -2.42D-06 DEPred=-3.47D-06 R= 6.99D-01 SS= 1.41D+00 RLast= 3.20D-02 DXNew= 2.4000D+00 9.5919D-02 Trust test= 6.99D-01 RLast= 3.20D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00244 0.00343 0.01439 0.01707 Eigenvalues --- 0.02652 0.02806 0.03426 0.03877 0.04150 Eigenvalues --- 0.04617 0.05197 0.05421 0.08985 0.09192 Eigenvalues --- 0.12644 0.12706 0.15392 0.15948 0.16000 Eigenvalues --- 0.16004 0.16100 0.16128 0.20267 0.21916 Eigenvalues --- 0.22099 0.22965 0.27243 0.28576 0.30077 Eigenvalues --- 0.34794 0.35794 0.36077 0.36463 0.37041 Eigenvalues --- 0.37413 0.37935 0.39421 0.39504 0.39730 Eigenvalues --- 0.54931 0.61997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.64408491D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65665 0.32628 0.02077 -0.02100 0.01731 Iteration 1 RMS(Cart)= 0.00071263 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04774 0.00001 0.00005 -0.00006 -0.00001 2.04773 R2 2.05388 0.00001 0.00010 -0.00009 0.00000 2.05388 R3 2.93333 0.00003 -0.00063 0.00090 0.00028 2.93361 R4 2.85157 -0.00006 0.00015 -0.00031 -0.00016 2.85141 R5 2.05389 0.00002 0.00016 -0.00016 -0.00001 2.05388 R6 2.04778 -0.00001 0.00000 0.00000 -0.00001 2.04778 R7 2.85154 -0.00005 0.00019 -0.00034 -0.00015 2.85139 R8 2.03530 0.00000 0.00004 -0.00005 -0.00001 2.03529 R9 2.48730 -0.00015 -0.00029 0.00017 -0.00012 2.48718 R10 2.03526 0.00001 0.00003 -0.00004 -0.00001 2.03525 R11 2.48743 -0.00025 -0.00040 0.00016 -0.00024 2.48718 R12 2.02842 -0.00001 0.00002 -0.00002 0.00000 2.02842 R13 2.03069 -0.00001 0.00000 -0.00002 -0.00002 2.03067 R14 2.03071 -0.00001 0.00005 -0.00011 -0.00006 2.03065 R15 2.02838 0.00001 -0.00007 0.00011 0.00004 2.02842 A1 1.87927 0.00001 -0.00001 0.00015 0.00014 1.87941 A2 1.90260 -0.00003 0.00003 -0.00018 -0.00015 1.90245 A3 1.92486 0.00003 0.00011 0.00010 0.00021 1.92508 A4 1.89873 -0.00002 -0.00010 -0.00007 -0.00017 1.89856 A5 1.91314 0.00000 -0.00008 0.00004 -0.00004 1.91310 A6 1.94389 0.00000 0.00005 -0.00004 0.00001 1.94390 A7 1.89871 -0.00002 -0.00007 -0.00011 -0.00018 1.89853 A8 1.90263 -0.00001 -0.00002 -0.00014 -0.00016 1.90246 A9 1.94403 -0.00006 0.00015 -0.00034 -0.00019 1.94385 A10 1.87928 0.00000 -0.00007 0.00020 0.00013 1.87941 A11 1.91287 0.00005 -0.00006 0.00034 0.00029 1.91315 A12 1.92498 0.00004 0.00006 0.00006 0.00011 1.92510 A13 2.01655 -0.00001 0.00016 -0.00023 -0.00006 2.01648 A14 2.17729 0.00002 0.00007 0.00001 0.00008 2.17737 A15 2.08918 -0.00001 -0.00023 0.00024 0.00002 2.08920 A16 2.01659 -0.00001 0.00023 -0.00032 -0.00008 2.01651 A17 2.17718 0.00003 -0.00001 0.00013 0.00012 2.17730 A18 2.08929 -0.00003 -0.00024 0.00017 -0.00006 2.08923 A19 2.12681 0.00001 -0.00012 0.00020 0.00008 2.12689 A20 2.12596 -0.00001 -0.00003 -0.00001 -0.00004 2.12592 A21 2.03042 -0.00001 0.00014 -0.00019 -0.00005 2.03037 A22 2.12591 0.00000 -0.00012 0.00013 0.00001 2.12592 A23 2.12698 -0.00001 -0.00005 0.00002 -0.00003 2.12695 A24 2.03029 0.00002 0.00017 -0.00015 0.00003 2.03031 D1 3.10516 0.00000 -0.00022 0.00043 0.00021 3.10537 D2 1.06040 0.00002 -0.00009 0.00033 0.00024 1.06064 D3 -1.06770 0.00002 -0.00025 0.00058 0.00033 -1.06737 D4 -1.13326 -0.00001 -0.00027 0.00047 0.00020 -1.13307 D5 3.10516 0.00001 -0.00014 0.00037 0.00023 3.10539 D6 0.97706 0.00001 -0.00029 0.00061 0.00032 0.97738 D7 0.97733 -0.00002 -0.00041 0.00045 0.00004 0.97737 D8 -1.06744 -0.00001 -0.00028 0.00035 0.00007 -1.06736 D9 3.08765 -0.00001 -0.00043 0.00060 0.00016 3.08781 D10 3.05416 0.00003 0.00012 0.00101 0.00113 3.05529 D11 -0.10423 0.00000 -0.00058 0.00020 -0.00037 -0.10460 D12 0.98800 0.00000 0.00011 0.00074 0.00085 0.98886 D13 -2.17039 -0.00004 -0.00058 -0.00007 -0.00065 -2.17104 D14 -1.11413 0.00002 0.00026 0.00083 0.00109 -1.11305 D15 2.01065 -0.00001 -0.00043 0.00002 -0.00041 2.01024 D16 -1.11194 -0.00003 -0.00068 -0.00104 -0.00172 -1.11366 D17 2.00983 0.00003 0.00058 0.00017 0.00075 2.01058 D18 0.99008 -0.00006 -0.00071 -0.00116 -0.00187 0.98820 D19 -2.17134 0.00000 0.00055 0.00005 0.00060 -2.17074 D20 3.05615 -0.00001 -0.00080 -0.00067 -0.00147 3.05468 D21 -0.10527 0.00005 0.00047 0.00054 0.00101 -0.10426 D22 -3.12454 -0.00009 -0.00145 -0.00113 -0.00258 -3.12712 D23 0.01819 0.00001 -0.00022 -0.00015 -0.00037 0.01782 D24 -0.00354 -0.00004 -0.00013 0.00012 -0.00001 -0.00355 D25 3.13919 0.00007 0.00110 0.00110 0.00220 3.14139 D26 0.01872 -0.00006 -0.00067 -0.00005 -0.00072 0.01800 D27 -3.12807 0.00007 0.00094 0.00092 0.00186 -3.12621 D28 -3.14032 -0.00009 -0.00138 -0.00090 -0.00228 3.14058 D29 -0.00394 0.00003 0.00023 0.00008 0.00030 -0.00363 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003144 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-7.001494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162033 -0.500132 0.956138 2 1 0 -1.500144 -1.302634 0.652635 3 1 0 -2.405358 -0.651562 2.004540 4 6 0 -1.416958 0.853534 0.806484 5 1 0 -2.095783 1.658244 1.076521 6 1 0 -1.140166 0.991016 -0.232146 7 6 0 -0.192210 0.907333 1.686170 8 1 0 -0.379442 0.863518 2.745892 9 6 0 -3.426927 -0.525574 0.133837 10 1 0 -4.182099 0.186422 0.421456 11 6 0 1.045583 0.982533 1.245171 12 1 0 1.884937 1.005153 1.913862 13 1 0 1.271070 1.027714 0.195484 14 6 0 -3.640851 -1.325827 -0.888959 15 1 0 -2.910666 -2.047842 -1.205566 16 1 0 -4.554727 -1.294994 -1.451146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083615 0.000000 3 H 1.086869 1.752414 0.000000 4 C 1.552400 2.163250 2.162773 0.000000 5 H 2.162745 3.049797 2.508437 1.086867 0.000000 6 H 2.163274 2.484603 3.049842 1.083636 1.752429 7 C 2.528657 2.768184 2.725718 1.508890 2.135212 8 H 2.870608 3.214018 2.636172 2.199510 2.522740 9 C 1.508901 2.141370 2.135183 2.528709 2.725740 10 H 2.199524 3.076298 2.522930 2.870416 2.635921 11 C 3.545510 3.471861 3.893059 2.504635 3.217641 12 H 4.422791 4.286647 4.599952 3.485941 4.119927 13 H 3.833941 3.649539 4.428180 2.762093 3.536876 14 C 2.504607 2.638120 3.217672 3.545397 3.892945 15 H 2.762032 2.449045 3.536908 3.833731 4.427982 16 H 3.485944 3.708966 4.120140 4.422517 4.599686 6 7 8 9 10 6 H 0.000000 7 C 2.141392 0.000000 8 H 3.076307 1.077027 0.000000 9 C 2.768260 3.863464 4.247302 0.000000 10 H 3.213708 4.247167 4.507955 1.077008 0.000000 11 C 2.638188 1.316157 2.072927 4.849000 5.351725 12 H 3.709015 2.091877 2.416557 5.807539 6.301310 13 H 2.449137 2.092325 3.042324 4.948503 5.522308 14 C 3.471684 4.848857 5.351837 1.316161 2.072929 15 H 3.649229 4.948252 5.522421 2.092325 3.042314 16 H 4.286144 5.807284 6.301373 2.091915 2.416626 11 12 13 14 15 11 C 0.000000 12 H 1.073393 0.000000 13 H 1.074583 1.824874 0.000000 14 C 5.643200 6.619939 5.553570 0.000000 15 H 5.553485 6.484552 5.376700 1.074576 0.000000 16 H 6.619723 7.621235 6.484310 1.073394 1.824836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558325 -0.308920 -0.539229 2 1 0 -0.452115 0.574806 -1.157265 3 1 0 -0.426294 -1.177278 -1.179391 4 6 0 0.558284 -0.308689 0.539256 5 1 0 0.426270 -1.176826 1.179718 6 1 0 0.452020 0.575266 1.156993 7 6 0 1.929642 -0.346534 -0.088991 8 1 0 2.156607 -1.234170 -0.655184 9 6 0 -1.929722 -0.346631 0.088968 10 1 0 -2.156462 -1.233795 0.655956 11 6 0 2.821622 0.617349 -0.001993 12 1 0 3.780481 0.546793 -0.479261 13 1 0 2.630771 1.517166 0.553555 14 6 0 -2.821576 0.617362 0.001837 15 1 0 -2.630640 1.517037 -0.553899 16 1 0 -3.780181 0.547371 0.479699 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171237 1.4217993 1.3773396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2903442550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602306 A.U. after 8 cycles Convg = 0.2881D-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 -0.000052880 -0.000041728 -0.000027976 2 1 0.000019495 0.000005726 0.000009790 3 1 0.000009501 0.000017765 0.000016055 4 6 0.000055950 -0.000007545 -0.000008471 5 1 -0.000013224 -0.000001292 0.000011238 6 1 -0.000021989 -0.000010727 0.000002837 7 6 0.000027330 0.000043528 -0.000031614 8 1 0.000007841 -0.000019056 0.000004418 9 6 0.000047075 -0.000017353 -0.000068141 10 1 -0.000022888 -0.000002594 0.000009713 11 6 -0.000054276 0.000018218 0.000037561 12 1 -0.000005188 -0.000013018 -0.000005736 13 1 0.000003441 -0.000016468 -0.000003302 14 6 -0.000002986 0.000059486 0.000033575 15 1 0.000004704 -0.000009432 0.000002441 16 1 -0.000001906 -0.000005512 0.000017613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068141 RMS 0.000026172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068728 RMS 0.000015578 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 4 5 6 7 8 DE= -5.53D-07 DEPred=-7.00D-07 R= 7.89D-01 Trust test= 7.89D-01 RLast= 6.03D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00245 0.00342 0.01559 0.01741 Eigenvalues --- 0.02650 0.02817 0.03869 0.04073 0.04533 Eigenvalues --- 0.04676 0.05149 0.05423 0.08491 0.09031 Eigenvalues --- 0.12658 0.12763 0.15355 0.15997 0.16002 Eigenvalues --- 0.16014 0.16113 0.16138 0.20448 0.21910 Eigenvalues --- 0.22051 0.22686 0.26952 0.28573 0.30115 Eigenvalues --- 0.34829 0.35866 0.36076 0.36460 0.37051 Eigenvalues --- 0.37414 0.37939 0.39437 0.39500 0.39756 Eigenvalues --- 0.54890 0.60488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.86209835D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77469 0.15730 0.06297 0.00749 -0.00246 Iteration 1 RMS(Cart)= 0.00078871 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04773 0.00000 0.00001 0.00000 0.00001 2.04775 R2 2.05388 0.00001 0.00002 0.00000 0.00002 2.05391 R3 2.93361 -0.00001 -0.00018 0.00020 0.00002 2.93363 R4 2.85141 -0.00002 0.00003 -0.00012 -0.00009 2.85132 R5 2.05388 0.00001 0.00004 -0.00002 0.00002 2.05390 R6 2.04778 -0.00001 -0.00001 -0.00001 -0.00002 2.04775 R7 2.85139 -0.00002 0.00003 -0.00011 -0.00008 2.85131 R8 2.03529 0.00000 0.00001 0.00000 0.00001 2.03529 R9 2.48718 -0.00006 -0.00002 -0.00009 -0.00011 2.48707 R10 2.03525 0.00002 0.00002 0.00002 0.00004 2.03529 R11 2.48718 -0.00007 -0.00001 -0.00012 -0.00014 2.48705 R12 2.02842 -0.00001 0.00000 -0.00001 -0.00002 2.02840 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R14 2.03065 0.00001 0.00002 -0.00001 0.00001 2.03067 R15 2.02842 -0.00001 -0.00003 0.00001 -0.00001 2.02841 A1 1.87941 0.00000 -0.00006 0.00010 0.00004 1.87945 A2 1.90245 -0.00001 0.00004 -0.00013 -0.00009 1.90236 A3 1.92508 0.00002 0.00001 0.00023 0.00024 1.92532 A4 1.89856 -0.00001 0.00002 -0.00020 -0.00018 1.89839 A5 1.91310 0.00001 0.00000 0.00009 0.00009 1.91319 A6 1.94390 -0.00002 -0.00001 -0.00009 -0.00010 1.94379 A7 1.89853 -0.00001 0.00002 -0.00016 -0.00013 1.89839 A8 1.90246 -0.00002 0.00004 -0.00015 -0.00011 1.90235 A9 1.94385 0.00000 0.00006 -0.00011 -0.00005 1.94380 A10 1.87941 0.00000 -0.00007 0.00012 0.00005 1.87946 A11 1.91315 0.00000 -0.00007 0.00009 0.00002 1.91318 A12 1.92510 0.00002 0.00001 0.00021 0.00022 1.92532 A13 2.01648 0.00000 0.00003 -0.00003 0.00001 2.01649 A14 2.17737 0.00001 0.00001 0.00003 0.00004 2.17741 A15 2.08920 -0.00001 -0.00005 -0.00001 -0.00006 2.08914 A16 2.01651 0.00000 0.00004 -0.00005 -0.00001 2.01650 A17 2.17730 0.00002 0.00001 0.00009 0.00010 2.17740 A18 2.08923 -0.00002 -0.00005 -0.00004 -0.00008 2.08914 A19 2.12689 0.00000 -0.00003 0.00004 0.00001 2.12690 A20 2.12592 0.00000 0.00001 0.00000 0.00001 2.12593 A21 2.03037 0.00000 0.00001 -0.00003 -0.00002 2.03035 A22 2.12592 0.00000 -0.00003 0.00004 0.00001 2.12593 A23 2.12695 -0.00001 0.00000 -0.00005 -0.00005 2.12690 A24 2.03031 0.00001 0.00003 0.00001 0.00004 2.03035 D1 3.10537 0.00001 -0.00016 0.00019 0.00003 3.10540 D2 1.06064 0.00001 -0.00011 0.00021 0.00010 1.06074 D3 -1.06737 0.00000 -0.00019 0.00012 -0.00007 -1.06743 D4 -1.13307 0.00000 -0.00020 0.00012 -0.00007 -1.13314 D5 3.10539 0.00000 -0.00015 0.00015 0.00000 3.10539 D6 0.97738 -0.00001 -0.00023 0.00006 -0.00016 0.97722 D7 0.97737 0.00000 -0.00019 0.00004 -0.00015 0.97722 D8 -1.06736 0.00000 -0.00014 0.00007 -0.00007 -1.06743 D9 3.08781 -0.00001 -0.00022 -0.00002 -0.00024 3.08758 D10 3.05529 0.00000 -0.00115 -0.00007 -0.00122 3.05407 D11 -0.10460 0.00001 -0.00101 0.00028 -0.00072 -0.10533 D12 0.98886 -0.00002 -0.00108 -0.00039 -0.00147 0.98738 D13 -2.17104 -0.00001 -0.00094 -0.00004 -0.00098 -2.17202 D14 -1.11305 -0.00001 -0.00110 -0.00014 -0.00124 -1.11429 D15 2.01024 0.00001 -0.00096 0.00022 -0.00075 2.00950 D16 -1.11366 0.00001 -0.00069 0.00018 -0.00051 -1.11417 D17 2.01058 -0.00001 -0.00107 -0.00005 -0.00112 2.00946 D18 0.98820 0.00000 -0.00067 -0.00003 -0.00069 0.98751 D19 -2.17074 -0.00002 -0.00104 -0.00026 -0.00131 -2.17205 D20 3.05468 0.00001 -0.00078 0.00030 -0.00049 3.05420 D21 -0.10426 0.00000 -0.00116 0.00007 -0.00110 -0.10536 D22 -3.12712 0.00002 0.00038 0.00013 0.00051 -3.12660 D23 0.01782 -0.00001 0.00014 -0.00006 0.00008 0.01790 D24 -0.00355 0.00000 -0.00001 -0.00011 -0.00012 -0.00367 D25 3.14139 -0.00002 -0.00025 -0.00030 -0.00056 3.14083 D26 0.01800 0.00000 0.00015 -0.00040 -0.00025 0.01775 D27 -3.12621 -0.00002 -0.00016 -0.00030 -0.00046 -3.12667 D28 3.14058 0.00001 0.00030 -0.00003 0.00027 3.14085 D29 -0.00363 -0.00001 -0.00001 0.00007 0.00006 -0.00358 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003049 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-7.248963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161842 -0.500124 0.956186 2 1 0 -1.499686 -1.302453 0.652788 3 1 0 -2.404956 -0.651323 2.004683 4 6 0 -1.417084 0.853707 0.806309 5 1 0 -2.096203 1.658208 1.076275 6 1 0 -1.140475 0.991028 -0.232379 7 6 0 -0.192444 0.907903 1.686049 8 1 0 -0.379767 0.864718 2.745784 9 6 0 -3.426789 -0.525765 0.134060 10 1 0 -4.182511 0.185338 0.422521 11 6 0 1.045397 0.982074 1.245180 12 1 0 1.884682 1.004570 1.913947 13 1 0 1.271072 1.026100 0.195481 14 6 0 -3.640517 -1.325423 -0.889149 15 1 0 -2.909955 -2.046733 -1.206515 16 1 0 -4.554700 -1.294922 -1.450844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.086881 1.752456 0.000000 4 C 1.552412 2.163196 2.162662 0.000000 5 H 2.162666 3.049703 2.508227 1.086879 0.000000 6 H 2.163194 2.484473 3.049701 1.083624 1.752461 7 C 2.528589 2.768065 2.725421 1.508848 2.135200 8 H 2.870757 3.214263 2.636096 2.199480 2.522507 9 C 1.508855 2.141507 2.135214 2.528592 2.725430 10 H 2.199491 3.076376 2.522487 2.870818 2.636176 11 C 3.544969 3.470942 3.892270 2.504575 3.217971 12 H 4.422190 4.285654 4.599045 3.485869 4.120240 13 H 3.833136 3.648067 4.427205 2.762067 3.537499 14 C 2.504569 2.638419 3.217963 3.544974 3.892282 15 H 2.762056 2.449453 3.537511 3.833103 4.427179 16 H 3.485867 3.709236 4.120229 4.422214 4.599078 6 7 8 9 10 6 H 0.000000 7 C 2.141504 0.000000 8 H 3.076376 1.077031 0.000000 9 C 2.768062 3.863297 4.247222 0.000000 10 H 3.214344 4.247262 4.507768 1.077029 0.000000 11 C 2.638427 1.316099 2.072843 4.848568 5.351876 12 H 3.709242 2.091826 2.416452 5.807035 6.301295 13 H 2.449460 2.092282 3.042262 4.947925 5.522680 14 C 3.470951 4.848566 5.351818 1.316089 2.072832 15 H 3.648012 4.947895 5.522596 2.092273 3.042252 16 H 4.285692 5.807048 6.301254 2.091819 2.416441 11 12 13 14 15 11 C 0.000000 12 H 1.073385 0.000000 13 H 1.074586 1.824857 0.000000 14 C 5.642490 6.619218 5.552458 0.000000 15 H 5.552413 6.483539 5.374838 1.074584 0.000000 16 H 6.619240 7.620704 6.483606 1.073388 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558140 -0.308773 -0.539416 2 1 0 -0.451590 0.575066 -1.157241 3 1 0 -0.425758 -1.177057 -1.179627 4 6 0 0.558142 -0.308778 0.539425 5 1 0 0.425764 -1.177061 1.179634 6 1 0 0.451594 0.575067 1.157249 7 6 0 1.929621 -0.346727 -0.088451 8 1 0 2.156817 -1.234550 -0.654267 9 6 0 -1.929623 -0.346715 0.088467 10 1 0 -2.156873 -1.234583 0.654186 11 6 0 2.821245 0.617471 -0.002170 12 1 0 3.780048 0.546975 -0.479540 13 1 0 2.630032 1.517725 0.552552 14 6 0 -2.821243 0.617471 0.002155 15 1 0 -2.629985 1.517764 -0.552483 16 1 0 -3.780071 0.546960 0.479480 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4143560 1.4220852 1.3775521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2978930132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602370 A.U. after 8 cycles Convg = 0.4373D-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 -0.000010545 -0.000005238 -0.000004780 2 1 -0.000001491 -0.000000354 0.000001311 3 1 -0.000001819 -0.000001981 -0.000000946 4 6 0.000011920 0.000010473 -0.000000779 5 1 -0.000000504 0.000001639 -0.000000848 6 1 -0.000001269 0.000002401 0.000004051 7 6 -0.000016181 -0.000001390 -0.000001645 8 1 -0.000000928 0.000002627 0.000002540 9 6 0.000007997 0.000002101 0.000034989 10 1 -0.000000752 0.000003977 0.000000850 11 6 0.000016029 -0.000000710 -0.000001347 12 1 -0.000000091 -0.000001063 -0.000001030 13 1 0.000002459 0.000002635 -0.000002136 14 6 -0.000007219 -0.000007446 -0.000031419 15 1 -0.000000679 -0.000007214 0.000000557 16 1 0.000003073 -0.000000456 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034989 RMS 0.000008515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033470 RMS 0.000005735 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 4 5 6 7 8 9 DE= -6.43D-08 DEPred=-7.25D-08 R= 8.86D-01 Trust test= 8.86D-01 RLast= 3.71D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00245 0.00342 0.01664 0.01739 Eigenvalues --- 0.02702 0.02859 0.03838 0.04064 0.04563 Eigenvalues --- 0.04665 0.05167 0.05423 0.08355 0.09040 Eigenvalues --- 0.12646 0.12780 0.15279 0.15991 0.16000 Eigenvalues --- 0.16005 0.16100 0.16172 0.20205 0.21762 Eigenvalues --- 0.22015 0.22591 0.26609 0.28577 0.30844 Eigenvalues --- 0.34814 0.35815 0.36076 0.36491 0.37047 Eigenvalues --- 0.37415 0.37938 0.39410 0.39496 0.39732 Eigenvalues --- 0.55047 0.66922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.48257089D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88725 0.09317 0.01634 0.00232 0.00093 Iteration 1 RMS(Cart)= 0.00008064 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04775 0.00000 0.00000 0.00000 0.00000 2.04774 R2 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.93363 0.00002 -0.00002 0.00008 0.00007 2.93370 R4 2.85132 0.00000 0.00001 -0.00004 -0.00002 2.85130 R5 2.05390 0.00000 0.00000 0.00000 0.00000 2.05391 R6 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R7 2.85131 0.00000 0.00001 -0.00002 -0.00001 2.85130 R8 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R9 2.48707 0.00002 0.00001 0.00001 0.00002 2.48709 R10 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R11 2.48705 0.00003 0.00002 0.00003 0.00004 2.48709 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A1 1.87945 0.00000 -0.00001 0.00000 -0.00001 1.87944 A2 1.90236 0.00000 0.00002 -0.00002 0.00000 1.90236 A3 1.92532 0.00000 -0.00003 0.00004 0.00002 1.92533 A4 1.89839 0.00000 0.00002 -0.00003 0.00000 1.89838 A5 1.91319 0.00000 -0.00001 0.00000 -0.00001 1.91318 A6 1.94379 0.00000 0.00001 -0.00001 0.00001 1.94380 A7 1.89839 0.00000 0.00002 -0.00003 -0.00001 1.89838 A8 1.90235 0.00000 0.00002 -0.00001 0.00000 1.90236 A9 1.94380 0.00000 0.00001 -0.00001 0.00000 1.94380 A10 1.87946 0.00000 -0.00001 0.00000 -0.00001 1.87944 A11 1.91318 0.00000 -0.00001 0.00002 0.00001 1.91318 A12 1.92532 0.00000 -0.00003 0.00004 0.00001 1.92533 A13 2.01649 0.00000 0.00000 -0.00001 -0.00001 2.01648 A14 2.17741 0.00001 0.00000 0.00003 0.00002 2.17743 A15 2.08914 0.00000 0.00000 -0.00002 -0.00001 2.08913 A16 2.01650 0.00000 0.00000 -0.00002 -0.00002 2.01648 A17 2.17740 0.00001 -0.00001 0.00004 0.00003 2.17743 A18 2.08914 0.00000 0.00001 -0.00002 -0.00001 2.08913 A19 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A20 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A21 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A22 2.12593 0.00000 0.00000 0.00002 0.00002 2.12595 A23 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12690 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 3.10540 0.00000 -0.00001 0.00004 0.00003 3.10543 D2 1.06074 0.00000 -0.00001 0.00006 0.00005 1.06080 D3 -1.06743 0.00000 0.00000 0.00003 0.00003 -1.06740 D4 -1.13314 0.00000 0.00000 0.00002 0.00002 -1.13312 D5 3.10539 0.00000 0.00000 0.00004 0.00004 3.10543 D6 0.97722 0.00000 0.00001 0.00001 0.00002 0.97724 D7 0.97722 0.00000 0.00001 0.00000 0.00001 0.97723 D8 -1.06743 0.00000 0.00000 0.00002 0.00003 -1.06741 D9 3.08758 0.00000 0.00002 -0.00001 0.00001 3.08758 D10 3.05407 0.00000 0.00006 -0.00004 0.00003 3.05410 D11 -0.10533 0.00000 0.00004 -0.00020 -0.00016 -0.10549 D12 0.98738 0.00000 0.00010 -0.00007 0.00003 0.98741 D13 -2.17202 0.00000 0.00008 -0.00023 -0.00015 -2.17217 D14 -1.11429 0.00000 0.00007 -0.00003 0.00004 -1.11425 D15 2.00950 0.00000 0.00005 -0.00019 -0.00015 2.00935 D16 -1.11417 0.00000 0.00004 -0.00020 -0.00016 -1.11433 D17 2.00946 0.00000 0.00008 -0.00022 -0.00014 2.00932 D18 0.98751 0.00000 0.00007 -0.00023 -0.00017 0.98734 D19 -2.17205 0.00000 0.00011 -0.00026 -0.00015 -2.17220 D20 3.05420 0.00000 0.00003 -0.00020 -0.00017 3.05403 D21 -0.10536 0.00000 0.00007 -0.00022 -0.00015 -0.10551 D22 -3.12660 0.00000 -0.00003 0.00005 0.00002 -3.12658 D23 0.01790 0.00000 0.00000 0.00006 0.00006 0.01796 D24 -0.00367 0.00000 0.00001 0.00003 0.00004 -0.00363 D25 3.14083 0.00000 0.00004 0.00004 0.00007 3.14091 D26 0.01775 0.00001 0.00004 0.00022 0.00026 0.01801 D27 -3.12667 0.00000 0.00001 0.00008 0.00010 -3.12658 D28 3.14085 0.00000 0.00002 0.00005 0.00007 3.14091 D29 -0.00358 0.00000 -0.00001 -0.00009 -0.00010 -0.00368 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-3.986209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6847 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9972 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.3127 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7695 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.6175 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3711 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.77 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.9968 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3713 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.685 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6169 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.3127 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5366 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.7564 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.6991 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.537 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.7561 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6991 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8626 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8067 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3305 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.807 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8625 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3303 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.9263 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.7762 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -61.1593 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.924 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.9259 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 55.9904 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 55.9906 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -61.1595 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 176.905 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 174.9855 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) -6.0348 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 56.5728 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -124.4475 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -63.844 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) 115.1357 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.8371 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 115.1337 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 56.58 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -124.4492 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 174.9927 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -6.0365 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) -179.1412 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) 1.0256 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.2103 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.9565 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 1.0172 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -179.1451 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.9574 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161842 -0.500124 0.956186 2 1 0 -1.499686 -1.302453 0.652788 3 1 0 -2.404956 -0.651323 2.004683 4 6 0 -1.417084 0.853707 0.806309 5 1 0 -2.096203 1.658208 1.076275 6 1 0 -1.140475 0.991028 -0.232379 7 6 0 -0.192444 0.907903 1.686049 8 1 0 -0.379767 0.864718 2.745784 9 6 0 -3.426789 -0.525765 0.134060 10 1 0 -4.182511 0.185338 0.422521 11 6 0 1.045397 0.982074 1.245180 12 1 0 1.884682 1.004570 1.913947 13 1 0 1.271072 1.026100 0.195481 14 6 0 -3.640517 -1.325423 -0.889149 15 1 0 -2.909955 -2.046733 -1.206515 16 1 0 -4.554700 -1.294922 -1.450844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083620 0.000000 3 H 1.086881 1.752456 0.000000 4 C 1.552412 2.163196 2.162662 0.000000 5 H 2.162666 3.049703 2.508227 1.086879 0.000000 6 H 2.163194 2.484473 3.049701 1.083624 1.752461 7 C 2.528589 2.768065 2.725421 1.508848 2.135200 8 H 2.870757 3.214263 2.636096 2.199480 2.522507 9 C 1.508855 2.141507 2.135214 2.528592 2.725430 10 H 2.199491 3.076376 2.522487 2.870818 2.636176 11 C 3.544969 3.470942 3.892270 2.504575 3.217971 12 H 4.422190 4.285654 4.599045 3.485869 4.120240 13 H 3.833136 3.648067 4.427205 2.762067 3.537499 14 C 2.504569 2.638419 3.217963 3.544974 3.892282 15 H 2.762056 2.449453 3.537511 3.833103 4.427179 16 H 3.485867 3.709236 4.120229 4.422214 4.599078 6 7 8 9 10 6 H 0.000000 7 C 2.141504 0.000000 8 H 3.076376 1.077031 0.000000 9 C 2.768062 3.863297 4.247222 0.000000 10 H 3.214344 4.247262 4.507768 1.077029 0.000000 11 C 2.638427 1.316099 2.072843 4.848568 5.351876 12 H 3.709242 2.091826 2.416452 5.807035 6.301295 13 H 2.449460 2.092282 3.042262 4.947925 5.522680 14 C 3.470951 4.848566 5.351818 1.316089 2.072832 15 H 3.648012 4.947895 5.522596 2.092273 3.042252 16 H 4.285692 5.807048 6.301254 2.091819 2.416441 11 12 13 14 15 11 C 0.000000 12 H 1.073385 0.000000 13 H 1.074586 1.824857 0.000000 14 C 5.642490 6.619218 5.552458 0.000000 15 H 5.552413 6.483539 5.374838 1.074584 0.000000 16 H 6.619240 7.620704 6.483606 1.073388 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558140 -0.308773 -0.539416 2 1 0 -0.451590 0.575066 -1.157241 3 1 0 -0.425758 -1.177057 -1.179627 4 6 0 0.558142 -0.308778 0.539425 5 1 0 0.425764 -1.177061 1.179634 6 1 0 0.451594 0.575067 1.157249 7 6 0 1.929621 -0.346727 -0.088451 8 1 0 2.156817 -1.234550 -0.654267 9 6 0 -1.929623 -0.346715 0.088467 10 1 0 -2.156873 -1.234583 0.654186 11 6 0 2.821245 0.617471 -0.002170 12 1 0 3.780048 0.546975 -0.479540 13 1 0 2.630032 1.517725 0.552552 14 6 0 -2.821243 0.617471 0.002155 15 1 0 -2.629985 1.517764 -0.552483 16 1 0 -3.780071 0.546960 0.479480 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4143560 1.4220852 1.3775521 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05386 -0.97653 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51608 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37326 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27886 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86230 0.89314 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97507 0.99923 1.01452 1.02001 Alpha virt. eigenvalues -- 1.08621 1.10572 1.12085 1.12153 1.12708 Alpha virt. eigenvalues -- 1.16559 1.19382 1.28795 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41124 1.41352 Alpha virt. eigenvalues -- 1.45482 1.47149 1.62023 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99837 2.14843 2.23390 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464882 0.389218 0.385500 0.233666 -0.050092 -0.042668 2 H 0.389218 0.488034 -0.022513 -0.042668 0.003074 -0.001120 3 H 0.385500 -0.022513 0.512169 -0.050093 -0.000965 0.003074 4 C 0.233666 -0.042668 -0.050093 5.464889 0.385500 0.389218 5 H -0.050092 0.003074 -0.000965 0.385500 0.512170 -0.022513 6 H -0.042668 -0.001120 0.003074 0.389218 -0.022513 0.488037 7 C -0.081858 0.000413 0.000339 0.272581 -0.048104 -0.047376 8 H -0.000070 0.000191 0.001577 -0.040294 -0.000488 0.002134 9 C 0.272585 -0.047376 -0.048102 -0.081858 0.000339 0.000413 10 H -0.040292 0.002134 -0.000488 -0.000069 0.001576 0.000191 11 C 0.000820 0.000843 0.000192 -0.079770 0.000965 0.001736 12 H -0.000068 -0.000009 0.000000 0.002631 -0.000062 0.000057 13 H 0.000055 0.000054 0.000004 -0.001870 0.000058 0.002200 14 C -0.079771 0.001737 0.000965 0.000820 0.000192 0.000843 15 H -0.001870 0.002200 0.000058 0.000055 0.000004 0.000055 16 H 0.002631 0.000057 -0.000062 -0.000068 0.000000 -0.000009 7 8 9 10 11 12 1 C -0.081858 -0.000070 0.272585 -0.040292 0.000820 -0.000068 2 H 0.000413 0.000191 -0.047376 0.002134 0.000843 -0.000009 3 H 0.000339 0.001577 -0.048102 -0.000488 0.000192 0.000000 4 C 0.272581 -0.040294 -0.081858 -0.000069 -0.079770 0.002631 5 H -0.048104 -0.000488 0.000339 0.001576 0.000965 -0.000062 6 H -0.047376 0.002134 0.000413 0.000191 0.001736 0.000057 7 C 5.269491 0.397885 0.004570 -0.000063 0.545287 -0.051326 8 H 0.397885 0.460071 -0.000063 0.000002 -0.040749 -0.002133 9 C 0.004570 -0.000063 5.269489 0.397886 -0.000035 0.000001 10 H -0.000063 0.000002 0.397886 0.460067 0.000000 0.000000 11 C 0.545287 -0.040749 -0.000035 0.000000 5.194363 0.396082 12 H -0.051326 -0.002133 0.000001 0.000000 0.396082 0.466461 13 H -0.054736 0.002314 -0.000002 0.000000 0.399772 -0.021613 14 C -0.000035 0.000000 0.545284 -0.040750 0.000000 0.000000 15 H -0.000002 0.000000 -0.054736 0.002314 0.000000 0.000000 16 H 0.000001 0.000000 -0.051327 -0.002133 0.000000 0.000000 13 14 15 16 1 C 0.000055 -0.079771 -0.001870 0.002631 2 H 0.000054 0.001737 0.002200 0.000057 3 H 0.000004 0.000965 0.000058 -0.000062 4 C -0.001870 0.000820 0.000055 -0.000068 5 H 0.000058 0.000192 0.000004 0.000000 6 H 0.002200 0.000843 0.000055 -0.000009 7 C -0.054736 -0.000035 -0.000002 0.000001 8 H 0.002314 0.000000 0.000000 0.000000 9 C -0.000002 0.545284 -0.054736 -0.051327 10 H 0.000000 -0.040750 0.002314 -0.002133 11 C 0.399772 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468202 0.000000 0.000000 0.000000 14 C 0.000000 5.194364 0.399773 0.396083 15 H 0.000000 0.399773 0.468201 -0.021613 16 H 0.000000 0.396083 -0.021613 0.466462 Mulliken atomic charges: 1 1 C -0.452668 2 H 0.225732 3 H 0.218345 4 C -0.452668 5 H 0.218346 6 H 0.225730 7 C -0.207067 8 H 0.219622 9 C -0.207068 10 H 0.219624 11 C -0.419507 12 H 0.209979 13 H 0.205563 14 C -0.419506 15 H 0.205564 16 H 0.209978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008591 4 C -0.008592 7 C 0.012556 9 C 0.012556 11 C -0.003965 14 C -0.003964 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1938 YY= -37.1304 ZZ= -40.7049 XY= 0.0002 XZ= -1.8701 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1841 YY= 1.8793 ZZ= -1.6952 XY= 0.0002 XZ= -1.8701 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0817 ZZZ= -0.0002 XYY= -0.0005 XXY= 4.8065 XXZ= -0.0002 XZZ= 0.0006 YZZ= -0.7238 YYZ= 0.0000 XYZ= 5.0212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2668 YYYY= -120.6483 ZZZZ= -94.9165 XXXY= 0.0027 XXXZ= -41.5788 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -1.2352 ZZZY= 0.0003 XXYY= -185.2431 XXZZ= -198.7022 YYZZ= -33.6468 XXYZ= 0.0005 YYXZ= 1.9389 ZZXY= 0.0002 N-N= 2.132978930132D+02 E-N=-9.647765859694D+02 KE= 2.312830376411D+02 1|1|UNPC-CHWS-103|FOpt|RHF|3-21G|C6H10|DL2310|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Hexadieneopt3_21G||0,1|C,-2.1618415037,-0.500 1237724,0.9561861105|H,-1.4996860917,-1.3024530702,0.6527878016|H,-2.4 04955853,-0.6513232691,2.0046827665|C,-1.4170837869,0.8537067921,0.806 3088016|H,-2.0962028368,1.658208121,1.0762751185|H,-1.14047518,0.99102 77505,-0.232379111|C,-0.1924441165,0.9079025145,1.6860486289|H,-0.3797 666474,0.8647176309,2.7457844811|C,-3.4267892391,-0.5257648417,0.13405 95449|H,-4.182510729,0.1853376304,0.4225206547|C,1.0453970815,0.982073 7354,1.2451796909|H,1.8846821063,1.0045704735,1.9139467292|H,1.2710722 223,1.0261002698,0.1954810686|C,-3.6405168605,-1.3254232627,-0.8891494 643|H,-2.9099546277,-2.0467334825,-1.2065152388|H,-4.5546998278,-1.294 9218194,-1.4508442028||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926 024|RMSD=4.373e-009|RMSF=8.515e-006|Dipole=-0.042246,0.0298975,0.06037 97|Quadrupole=0.6536593,-1.6424028,0.9887435,-1.0121448,-0.0186989,0.7 980129|PG=C01 [X(C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:05:53 2012.