Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90196/Gau-17339.inp" -scrdir="/home/scan-user-1/run/90196/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6687320.cx1b/rwf -------------------------------- # 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=3,69=1/1; 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; ------------------------ anti hexadiene opt 3-21G ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.48342 -8.03862 -3.47493 C -4.53797 -7.45264 -2.25419 H -4.9215 -9.00316 -3.62544 H -4.00226 -7.53675 -4.28827 H -5.01912 -7.95451 -1.44085 C -3.90745 -6.06442 -2.03758 H -3.07679 -5.94253 -2.70094 H -4.63645 -5.30671 -2.23591 C -3.42326 -5.94219 -0.5808 H -4.25392 -6.06408 0.08256 H -2.69426 -6.6999 -0.38248 C -2.79274 -4.55397 -0.36419 C -1.46772 -4.37023 -0.58124 H -3.40084 -3.73451 -0.04232 H -1.02963 -3.4057 -0.43074 H -0.85962 -5.1897 -0.90311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9998 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 -4.483417 -8.038623 -3.474934 2 6 0 -4.537965 -7.452635 -2.254192 3 1 0 -4.921503 -9.003159 -3.625435 4 1 0 -4.002262 -7.536754 -4.288271 5 1 0 -5.019119 -7.954505 -1.440855 6 6 0 -3.907451 -6.064423 -2.037584 7 1 0 -3.076789 -5.942532 -2.700941 8 1 0 -4.636449 -5.306709 -2.235906 9 6 0 -3.423258 -5.942186 -0.580801 10 1 0 -4.253920 -6.064078 0.082556 11 1 0 -2.694260 -6.699900 -0.382480 12 6 0 -2.792744 -4.553974 -0.364193 13 6 0 -1.467717 -4.370233 -0.581243 14 1 0 -3.400836 -3.734510 -0.042320 15 1 0 -1.029633 -3.405696 -0.430743 16 1 0 -0.859625 -5.189698 -0.903114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 H 2.640315 2.148263 3.691219 2.432624 3.067328 8 H 3.003658 2.148263 3.959266 3.096368 2.790944 9 C 3.727598 2.514809 4.569911 4.077159 2.708485 10 H 4.075197 2.732978 4.778395 4.619116 2.545589 11 H 3.815302 2.732978 4.558769 4.203141 2.845902 12 C 4.967682 3.875582 5.912915 5.075263 4.204707 13 C 5.561023 4.661157 6.531443 5.494800 5.118436 14 H 5.610723 4.473243 6.550558 5.731219 4.731078 15 H 6.531442 5.657834 7.528898 6.386132 6.134166 16 H 5.278494 4.525095 6.200997 5.181131 5.023417 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 C 3.308098 3.091012 3.695370 2.509019 3.327561 14 H 3.109057 3.471114 2.968226 2.272510 2.483995 15 H 4.234691 3.972428 4.458877 3.490808 4.210284 16 H 3.367701 2.952077 4.006797 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.640315 1.355200 0.000000 14 H 3.067328 1.070000 2.105120 0.000000 15 H 3.691218 2.105120 1.070000 2.425200 0.000000 16 H 2.432624 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890595 0.541812 -0.052490 2 6 0 -1.868534 -0.346263 -0.109764 3 1 0 -3.847789 0.282527 -0.454299 4 1 0 -2.740372 1.502278 0.394542 5 1 0 -2.018758 -1.306729 -0.556797 6 6 0 -0.490892 0.026913 0.468545 7 1 0 -0.344057 1.083622 0.386655 8 1 0 -0.446555 -0.260605 1.498238 9 6 0 0.611606 -0.706972 -0.317274 10 1 0 0.464771 -1.763681 -0.235385 11 1 0 0.567269 -0.419454 -1.346967 12 6 0 1.989248 -0.333796 0.261035 13 6 0 2.664257 0.733299 -0.231143 14 1 0 2.413487 -0.917037 1.051447 15 1 0 3.621450 0.992583 0.170669 16 1 0 2.240019 1.316539 -1.021556 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841499 1.4586865 1.3853682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7185228315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722699. 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. SCF Done: E(RHF) = -231.681659118 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214032 0.538818 0.393769 0.400202 -0.038811 -0.083557 2 C 0.538818 5.296269 -0.051075 -0.054072 0.397852 0.265628 3 H 0.393769 -0.051075 0.465504 -0.018981 -0.001310 0.002622 4 H 0.400202 -0.054072 -0.018981 0.462621 0.001982 -0.001490 5 H -0.038811 0.397852 -0.001310 0.001982 0.447372 -0.032535 6 C -0.083557 0.265628 0.002622 -0.001490 -0.032535 5.460598 7 H -0.000200 -0.044287 0.000064 0.001569 0.001706 0.389826 8 H -0.001319 -0.046733 -0.000060 0.000265 0.001131 0.384160 9 C 0.002976 -0.080282 -0.000072 0.000020 -0.002087 0.232141 10 H 0.000056 -0.000935 0.000001 0.000001 0.001786 -0.047203 11 H 0.000154 0.000229 -0.000003 0.000008 0.000551 -0.045451 12 C -0.000083 0.005152 0.000000 -0.000001 -0.000005 -0.089877 13 C -0.000001 -0.000016 0.000000 0.000000 0.000000 -0.000113 14 H 0.000000 -0.000039 0.000000 0.000000 0.000000 0.001058 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000052 16 H 0.000000 -0.000009 0.000000 0.000000 0.000000 0.000276 7 8 9 10 11 12 1 C -0.000200 -0.001319 0.002976 0.000056 0.000154 -0.000083 2 C -0.044287 -0.046733 -0.080282 -0.000935 0.000229 0.005152 3 H 0.000064 -0.000060 -0.000072 0.000001 -0.000003 0.000000 4 H 0.001569 0.000265 0.000020 0.000001 0.000008 -0.000001 5 H 0.001706 0.001131 -0.002087 0.001786 0.000551 -0.000005 6 C 0.389826 0.384160 0.232141 -0.047203 -0.045451 -0.089877 7 H 0.478562 -0.021206 -0.043245 0.003102 -0.001105 -0.000557 8 H -0.021206 0.496566 -0.047074 -0.001351 0.003128 0.000069 9 C -0.043245 -0.047074 5.457923 0.387316 0.392051 0.283508 10 H 0.003102 -0.001351 0.387316 0.502607 -0.022526 -0.042491 11 H -0.001105 0.003128 0.392051 -0.022526 0.480946 -0.043122 12 C -0.000557 0.000069 0.283508 -0.042491 -0.043122 5.291941 13 C 0.002509 0.000352 -0.091023 0.002642 -0.000174 0.527474 14 H 0.000080 0.000381 -0.030872 -0.001246 0.001566 0.399552 15 H -0.000016 -0.000002 0.002508 -0.000053 0.000046 -0.050365 16 H 0.000353 0.000004 -0.001889 0.000056 0.001504 -0.054204 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000016 -0.000039 0.000001 -0.000009 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000113 0.001058 -0.000052 0.000276 7 H 0.002509 0.000080 -0.000016 0.000353 8 H 0.000352 0.000381 -0.000002 0.000004 9 C -0.091023 -0.030872 0.002508 -0.001889 10 H 0.002642 -0.001246 -0.000053 0.000056 11 H -0.000174 0.001566 0.000046 0.001504 12 C 0.527474 0.399552 -0.050365 -0.054204 13 C 5.223814 -0.039437 0.394131 0.400233 14 H -0.039437 0.444393 -0.001320 0.001972 15 H 0.394131 -0.001320 0.462772 -0.018842 16 H 0.400233 0.001972 -0.018842 0.462560 Mulliken charges: 1 1 C -0.426037 2 C -0.226500 3 H 0.209543 4 H 0.207875 5 H 0.222369 6 C -0.436031 7 H 0.232845 8 H 0.231689 9 C -0.461900 10 H 0.218239 11 H 0.232199 12 C -0.226991 13 C -0.420391 14 H 0.223911 15 H 0.211194 16 H 0.207986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008619 2 C -0.004132 6 C 0.028503 9 C -0.011462 12 C -0.003080 13 C -0.001211 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5689 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1106 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2877 XXXZ= 38.3794 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6649 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0820 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185228315D+02 E-N=-9.635235404855D+02 KE= 2.311249774777D+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 -0.005594107 0.016333328 0.051660667 2 6 0.012033377 -0.004990652 -0.058777811 3 1 0.000291185 -0.001671374 -0.005578737 4 1 0.000391599 -0.002876332 -0.004350156 5 1 -0.001424187 0.001933821 0.004235618 6 6 -0.011766666 -0.028262889 0.016410621 7 1 0.005193638 0.002404285 -0.006026180 8 1 -0.006455174 0.008722372 -0.002542221 9 6 0.005204217 0.032289933 -0.005977286 10 1 -0.007532221 -0.003635543 0.006823346 11 1 0.005487444 -0.006655776 0.002870138 12 6 0.051571856 -0.014642301 -0.006941743 13 6 -0.053598188 -0.000103349 0.010339145 14 1 -0.004533106 0.000341388 -0.000245840 15 1 0.005417058 0.000151383 -0.002290455 16 1 0.005313273 0.000661704 0.000390894 ------------------------------------------------------------------- Cartesian Forces: Max 0.058777811 RMS 0.017892630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043168876 RMS 0.008919749 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41967127D-02 EMin= 2.36824112D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276565 RMS(Int)= 0.00149455 Iteration 2 RMS(Cart)= 0.00205174 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R2 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R3 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R4 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R5 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R6 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R7 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R8 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R9 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R10 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R11 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R12 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R13 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R14 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R15 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 A1 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A2 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A3 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 A4 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A5 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A6 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A7 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A8 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A9 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A10 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A11 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A12 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A13 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A14 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A15 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A16 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A17 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A18 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A19 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A20 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A21 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A22 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A23 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A24 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 D1 0.00000 0.00030 0.00000 0.00680 0.00678 0.00678 D2 -3.14159 0.00039 0.00000 0.01023 0.01025 -3.13134 D3 -3.14159 0.00040 0.00000 0.00922 0.00919 -3.13240 D4 0.00000 0.00049 0.00000 0.01264 0.01266 0.01267 D5 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D6 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D7 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D8 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D9 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D10 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D11 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D12 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D13 -3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D14 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D15 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D16 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D17 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D18 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D19 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D20 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D21 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D22 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D23 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D24 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D25 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D26 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D27 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D28 0.00000 -0.00059 0.00000 -0.00807 -0.00785 -0.00785 D29 3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13326 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.156961 0.001800 NO RMS Displacement 0.052516 0.001200 NO Predicted change in Energy=-7.623840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.511655 -8.056360 -3.466372 2 6 0 -4.552746 -7.441106 -2.305815 3 1 0 -4.982015 -9.010080 -3.609381 4 1 0 -4.002535 -7.619814 -4.303860 5 1 0 -5.062099 -7.904752 -1.481703 6 6 0 -3.915323 -6.080322 -2.044945 7 1 0 -3.090635 -5.943350 -2.730301 8 1 0 -4.647262 -5.301561 -2.232795 9 6 0 -3.386460 -5.939942 -0.590935 10 1 0 -4.214403 -6.078589 0.095458 11 1 0 -2.650235 -6.709224 -0.397152 12 6 0 -2.752103 -4.576516 -0.358224 13 6 0 -1.472543 -4.339314 -0.539523 14 1 0 -3.402580 -3.775146 -0.062085 15 1 0 -1.062204 -3.357321 -0.404714 16 1 0 -0.802150 -5.126219 -0.828110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314199 0.000000 3 H 1.072974 2.084523 0.000000 4 H 1.072921 2.080109 1.836987 0.000000 5 H 2.065160 1.074043 2.398995 3.027943 0.000000 6 C 2.506150 1.525154 3.488376 2.735020 2.227303 7 H 2.650642 2.135703 3.708764 2.473495 3.048404 8 H 3.021427 2.142877 3.969907 3.174788 2.740955 9 C 3.743452 2.560182 4.591575 4.121569 2.731614 10 H 4.084919 2.781553 4.786303 4.666289 2.557517 11 H 3.834028 2.792524 4.587979 4.233232 2.902176 12 C 4.986574 3.904011 5.932876 5.137440 4.204217 13 C 5.623083 4.714716 6.599733 5.597568 5.146354 14 H 5.581039 4.449322 6.517856 5.756220 4.671505 15 H 6.584331 5.698716 7.588708 6.482108 6.151276 16 H 5.413555 4.648579 6.347529 5.342408 5.127826 6 7 8 9 10 6 C 0.000000 7 H 1.081011 0.000000 8 H 1.085124 1.755703 0.000000 9 C 1.553560 2.159725 2.166301 0.000000 10 H 2.161198 3.044020 2.492368 1.084365 0.000000 11 H 2.170527 2.494815 3.056014 1.082300 1.756982 12 C 2.541563 2.758549 2.762487 1.521674 2.144848 13 C 3.356274 3.160800 3.724504 2.495542 3.308485 14 H 3.083581 3.452216 2.931067 2.228515 2.447391 15 H 4.271461 4.026218 4.469294 3.479479 4.194262 16 H 3.476039 3.085969 4.097411 2.719753 3.661074 11 12 13 14 15 11 H 0.000000 12 C 2.135494 0.000000 13 C 2.650226 1.313928 0.000000 14 H 3.047475 1.073784 2.066706 0.000000 15 H 3.709064 2.084312 1.072782 2.401944 0.000000 16 H 2.471245 2.079731 1.073279 3.028932 1.837360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910842 0.516230 -0.071168 2 6 0 -1.895134 -0.317649 -0.081297 3 1 0 -3.870873 0.231070 -0.456264 4 1 0 -2.805111 1.508814 0.322225 5 1 0 -2.026471 -1.302650 -0.488842 6 6 0 -0.512048 0.024743 0.462702 7 1 0 -0.367917 1.094452 0.403272 8 1 0 -0.456148 -0.269052 1.505800 9 6 0 0.627793 -0.678454 -0.324589 10 1 0 0.481432 -1.751245 -0.265060 11 1 0 0.583648 -0.385407 -1.365525 12 6 0 1.996066 -0.317200 0.234712 13 6 0 2.707760 0.695404 -0.206346 14 1 0 2.367156 -0.910560 1.049100 15 1 0 3.652142 0.948410 0.235234 16 1 0 2.360581 1.297727 -1.024027 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416302 1.4293757 1.3651042 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360078104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000340 0.001661 0.000782 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722594. 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. SCF Done: E(RHF) = -231.689340161 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000497838 -0.000676230 0.001341859 2 6 0.003131633 0.005690854 0.001927958 3 1 0.000396582 0.000065349 -0.002162270 4 1 0.000005948 -0.001904832 -0.002627049 5 1 -0.001670647 0.001187619 0.002188668 6 6 -0.001981680 -0.006754715 0.002968640 7 1 0.000399967 0.002674418 -0.001398042 8 1 0.000113690 0.001292500 0.000371102 9 6 0.000109801 0.005789313 -0.000290023 10 1 0.000295784 -0.001374997 0.001038035 11 1 -0.000550223 -0.002224158 -0.000578200 12 6 -0.003210109 -0.005311048 -0.002664034 13 6 -0.000184208 0.001062800 0.001035469 14 1 -0.002613919 0.000152904 -0.000677984 15 1 0.002350910 -0.000716324 -0.000107991 16 1 0.002908634 0.001046548 -0.000366137 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754715 RMS 0.002306611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116605 RMS 0.001810478 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= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616563D-03 EMin= 2.34265154D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123467 RMS(Int)= 0.00299172 Iteration 2 RMS(Cart)= 0.00417540 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R2 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R3 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R4 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R5 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R6 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R7 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R8 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R9 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R10 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R11 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R12 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R13 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R14 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R15 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 A1 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A2 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A3 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 A4 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A5 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A6 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A7 1.90017 0.00194 -0.00064 0.02048 0.01982 1.91999 A8 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A9 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A10 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A11 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A12 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A13 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A14 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A15 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A16 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A17 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A18 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A19 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A20 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A21 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A22 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A23 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A24 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 D1 0.00678 0.00015 0.00042 0.00209 0.00246 0.00924 D2 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D3 -3.13240 0.00004 0.00056 -0.00199 -0.00148 -3.13388 D4 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D5 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D6 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D7 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D8 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D9 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D10 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D11 -1.03342 0.00074 0.00085 0.03020 0.03102 -1.00239 D12 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D13 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D14 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D15 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D16 1.03133 -0.00024 -0.00097 0.00942 0.00846 1.03979 D17 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D18 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D19 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99942 D20 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D21 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D22 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D23 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D24 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D25 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D26 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 D27 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D28 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D29 3.13326 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.238949 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.501549 -8.083217 -3.435601 2 6 0 -4.598529 -7.406748 -2.312253 3 1 0 -4.998157 -9.024695 -3.573484 4 1 0 -3.922298 -7.724373 -4.267148 5 1 0 -5.183351 -7.804347 -1.499564 6 6 0 -3.954665 -6.060131 -2.057299 7 1 0 -3.177006 -5.876076 -2.790068 8 1 0 -4.701003 -5.276838 -2.168403 9 6 0 -3.339345 -5.963024 -0.638892 10 1 0 -4.119438 -6.157275 0.092040 11 1 0 -2.580540 -6.729950 -0.523598 12 6 0 -2.738892 -4.596234 -0.398090 13 6 0 -1.454991 -4.324316 -0.488305 14 1 0 -3.436160 -3.812829 -0.155970 15 1 0 -1.071460 -3.334530 -0.329105 16 1 0 -0.729563 -5.085032 -0.714715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314887 0.000000 3 H 1.073319 2.090015 0.000000 4 H 1.075068 2.092795 1.824686 0.000000 5 H 2.071439 1.077295 2.413439 3.042396 0.000000 6 C 2.508321 1.514246 3.489461 2.766620 2.205228 7 H 2.653789 2.142893 3.720771 2.480610 3.067418 8 H 3.085666 2.137221 4.013601 3.316857 2.658629 9 C 3.696960 2.543623 4.553824 4.075098 2.744373 10 H 4.037265 2.751606 4.736065 4.636506 2.525463 11 H 3.741840 2.780219 4.518023 4.099190 2.980179 12 C 4.948988 3.875726 5.899040 5.114227 4.180983 13 C 5.665457 4.765501 6.645744 5.650455 5.199416 14 H 5.488830 4.349358 6.425169 5.695463 4.559621 15 H 6.630675 5.740736 7.636945 6.550281 6.185215 16 H 5.533553 4.786584 6.474134 5.457056 5.277016 6 7 8 9 10 6 C 0.000000 7 H 1.084242 0.000000 8 H 1.087617 1.751605 0.000000 9 C 1.549170 2.159045 2.159714 0.000000 10 H 2.157834 3.045291 2.494592 1.086526 0.000000 11 H 2.165437 2.494346 3.051767 1.085013 1.753618 12 C 2.524692 2.747999 2.728939 1.512166 2.140790 13 C 3.423911 3.266712 3.777117 2.501766 3.285698 14 H 2.989025 3.355984 2.791601 2.205885 2.454548 15 H 4.327635 4.116931 4.508786 3.485434 4.175574 16 H 3.626932 3.304969 4.233477 2.754557 3.645793 11 12 13 14 15 11 H 0.000000 12 C 2.143262 0.000000 13 C 2.656159 1.315477 0.000000 14 H 3.062162 1.076350 2.072944 0.000000 15 H 3.720756 2.092125 1.073367 2.418791 0.000000 16 H 2.483626 2.092027 1.075265 3.042427 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900919 0.531053 -0.082129 2 6 0 -1.900189 -0.321653 -0.063185 3 1 0 -3.864393 0.263717 -0.472339 4 1 0 -2.800826 1.533533 0.293086 5 1 0 -2.039261 -1.315302 -0.455468 6 6 0 -0.525775 -0.027082 0.499978 7 1 0 -0.389025 1.043486 0.603727 8 1 0 -0.440978 -0.465449 1.491722 9 6 0 0.607480 -0.592576 -0.392141 10 1 0 0.461632 -1.663713 -0.501378 11 1 0 0.542357 -0.148115 -1.379799 12 6 0 1.965642 -0.318431 0.213569 13 6 0 2.762527 0.657538 -0.164501 14 1 0 2.262773 -0.971660 1.015776 15 1 0 3.711605 0.830499 0.306086 16 1 0 2.503515 1.319912 -0.970955 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736410 1.4172054 1.3646394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1136098821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 -0.036954 0.001222 0.003588 Ang= -4.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722682. 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. SCF Done: E(RHF) = -231.691186203 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.001083986 -0.001280099 -0.001155560 2 6 -0.000303305 0.002645887 0.001710066 3 1 0.000246752 -0.000236200 0.000090680 4 1 -0.000257668 -0.000002475 0.000236168 5 1 -0.000784915 0.000450087 -0.000497229 6 6 -0.000004731 -0.001079450 -0.001164981 7 1 -0.000859789 0.000417336 -0.000143130 8 1 -0.000055984 -0.000272670 0.000456406 9 6 0.000991762 -0.000373002 0.000516737 10 1 0.000783147 0.000050602 0.000370314 11 1 -0.000421220 0.000444768 -0.000655469 12 6 -0.001144742 -0.001389698 0.000887204 13 6 0.001256703 -0.000052513 0.001034568 14 1 -0.000176011 0.000350143 -0.001245559 15 1 -0.000096747 0.000087316 -0.000256876 16 1 -0.000257239 0.000239968 -0.000183339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645887 RMS 0.000800980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568502 RMS 0.000469212 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= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22187981D-03 EMin= 1.39883203D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.11164412 RMS(Int)= 0.02916998 Iteration 2 RMS(Cart)= 0.04356145 RMS(Int)= 0.00087278 Iteration 3 RMS(Cart)= 0.00124361 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R2 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R3 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R4 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R5 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R6 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R7 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R8 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R9 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R10 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R11 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R12 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R13 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R14 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R15 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 A1 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A2 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A3 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 A4 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A5 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A6 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A7 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A8 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A9 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A10 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A11 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A12 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A13 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A14 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A15 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A16 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A17 1.91724 -0.00037 0.00289 -0.00770 -0.00481 1.91243 A18 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A19 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A20 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A21 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A22 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A23 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A24 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 D1 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 D2 -3.11518 -0.00043 0.01258 -0.03870 -0.02611 -3.14129 D3 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 D4 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D5 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D6 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D7 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D8 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13992 D9 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D10 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D11 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D12 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D13 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D14 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D15 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D16 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D17 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D18 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D19 -0.99942 0.00010 0.02155 0.00622 0.02777 -0.97166 D20 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D21 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13791 D22 2.43795 -0.00047 -0.11570 -0.09026 -0.20595 2.23200 D23 -0.72308 -0.00078 -0.10383 -0.13242 -0.23625 -0.95932 D24 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D25 -2.79101 -0.00065 -0.10379 -0.12982 -0.23362 -3.02463 D26 3.11898 -0.00040 0.01609 -0.04120 -0.02510 3.09388 D27 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D28 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D29 3.12645 0.00038 -0.00530 0.03299 0.02768 -3.12905 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.411285 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.452290 -8.115300 -3.370356 2 6 0 -4.690023 -7.346474 -2.328454 3 1 0 -4.945243 -9.059504 -3.505611 4 1 0 -3.748432 -7.842726 -4.136120 5 1 0 -5.393391 -7.668186 -1.577071 6 6 0 -4.042364 -6.012496 -2.066966 7 1 0 -3.352467 -5.759507 -2.864864 8 1 0 -4.808167 -5.239249 -2.048123 9 6 0 -3.280402 -5.993125 -0.717273 10 1 0 -3.968420 -6.272007 0.076669 11 1 0 -2.492243 -6.738162 -0.741241 12 6 0 -2.713152 -4.626668 -0.436452 13 6 0 -1.430429 -4.331220 -0.421668 14 1 0 -3.443362 -3.848914 -0.284604 15 1 0 -1.076334 -3.330908 -0.258116 16 1 0 -0.670229 -5.075173 -0.580205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316499 0.000000 3 H 1.073693 2.094113 0.000000 4 H 1.075224 2.097741 1.819463 0.000000 5 H 2.073995 1.078333 2.419891 3.047144 0.000000 6 C 2.507718 1.505768 3.488431 2.778046 2.192392 7 H 2.648564 2.143655 3.719875 2.472384 3.076823 8 H 3.185376 2.129070 4.091138 3.501551 2.542462 9 C 3.593856 2.532684 4.466453 3.915175 2.830160 10 H 3.938761 2.731265 4.642957 4.501460 2.591277 11 H 3.556760 2.778404 4.364354 3.784611 3.159149 12 C 4.878827 3.858113 5.835410 5.010228 4.211357 13 C 5.669715 4.832447 6.649909 5.612573 5.308047 14 H 5.361143 4.238444 6.307201 5.556778 4.478830 15 H 6.631254 5.785311 7.637506 6.521927 6.260081 16 H 5.597437 4.936996 6.535185 5.457034 5.479573 6 7 8 9 10 6 C 0.000000 7 H 1.084713 0.000000 8 H 1.088449 1.748371 0.000000 9 C 1.550043 2.161462 2.161842 0.000000 10 H 2.160552 3.048716 2.507290 1.086962 0.000000 11 H 2.164951 2.491491 3.052571 1.084827 1.750821 12 C 2.519107 2.754857 2.713269 1.505934 2.132166 13 C 3.515096 3.421029 3.857329 2.504338 3.233634 14 H 2.866479 3.211911 2.627874 2.193490 2.505510 15 H 4.388643 4.227767 4.557683 3.486566 4.138394 16 H 3.802673 3.589203 4.393659 2.770275 3.569588 11 12 13 14 15 11 H 0.000000 12 C 2.144785 0.000000 13 C 2.650084 1.316391 0.000000 14 H 3.075857 1.077574 2.074441 0.000000 15 H 3.721234 2.095226 1.073665 2.423191 0.000000 16 H 2.472084 2.096510 1.075409 3.046532 1.819649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852833 0.587471 -0.034729 2 6 0 -1.919301 -0.340197 -0.068207 3 1 0 -3.816033 0.442598 -0.486475 4 1 0 -2.698657 1.540042 0.439555 5 1 0 -2.113636 -1.275223 -0.568968 6 6 0 -0.547474 -0.214919 0.539848 7 1 0 -0.430568 0.748524 1.024320 8 1 0 -0.424144 -0.976770 1.307373 9 6 0 0.572753 -0.386128 -0.517702 10 1 0 0.437433 -1.341113 -1.018879 11 1 0 0.477440 0.391408 -1.268171 12 6 0 1.933975 -0.342008 0.124924 13 6 0 2.816782 0.619740 -0.044125 14 1 0 2.148585 -1.152719 0.801573 15 1 0 3.759023 0.627383 0.470541 16 1 0 2.637146 1.452115 -0.700924 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266578 1.4145442 1.3726438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2679405390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992517 -0.121985 0.000472 0.005454 Ang= -14.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722609. 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. SCF Done: E(RHF) = -231.692404596 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.001199725 -0.000802148 -0.000233800 2 6 -0.000967184 -0.001972262 0.000489764 3 1 -0.000338999 0.000191543 0.000872237 4 1 -0.000529381 0.001273968 0.000563519 5 1 -0.000146322 0.000016887 -0.001190273 6 6 0.000414515 0.002867812 -0.002241597 7 1 -0.000287511 -0.000918535 0.000249978 8 1 0.000352443 -0.000512547 0.000733521 9 6 -0.000125230 -0.002637546 0.001886348 10 1 -0.000174632 -0.000122200 -0.000036432 11 1 -0.000105997 0.000993686 -0.000399403 12 6 0.000975654 0.002002741 -0.001951962 13 6 0.001185575 0.000000679 -0.000280426 14 1 0.000659580 -0.000002055 0.000608991 15 1 -0.000980268 0.000080262 0.000861075 16 1 -0.001131969 -0.000460283 0.000068460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867812 RMS 0.001051927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608691 RMS 0.000638390 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98509430D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10395 -0.10395 Iteration 1 RMS(Cart)= 0.06085836 RMS(Int)= 0.00133823 Iteration 2 RMS(Cart)= 0.00199253 RMS(Int)= 0.00012038 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R2 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R3 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R4 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R5 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R6 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R7 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R8 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R9 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R10 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R11 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R12 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R13 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R14 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R15 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 A1 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A2 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A3 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 A4 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A5 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A6 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A7 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A8 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A9 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A10 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A11 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A12 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A13 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A14 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A15 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A16 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A17 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A18 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A19 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A20 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A21 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A22 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A23 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A24 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 D1 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D2 -3.14129 -0.00009 -0.00271 -0.00233 -0.00504 3.13685 D3 -3.12483 -0.00059 0.00094 -0.02471 -0.02376 3.13460 D4 0.00798 -0.00058 -0.00176 -0.02269 -0.02445 -0.01648 D5 0.01011 -0.00006 0.03205 0.08645 0.11851 0.12862 D6 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D7 -2.11468 0.00016 0.03140 0.09338 0.12477 -1.98992 D8 -3.13992 -0.00005 0.02946 0.08835 0.11782 -3.02210 D9 -1.08558 0.00046 0.02917 0.09726 0.12644 -0.95914 D10 1.01848 0.00017 0.02881 0.09528 0.12407 1.14255 D11 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D12 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D13 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D14 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D15 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D16 1.06116 0.00009 0.00222 0.00275 0.00497 1.06613 D17 1.13397 -0.00006 0.00233 0.00166 0.00398 1.13796 D18 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D19 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D20 -1.95394 -0.00033 -0.02154 -0.06642 -0.08800 -2.04194 D21 1.13791 0.00040 -0.02469 -0.00199 -0.02665 1.11126 D22 2.23200 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D23 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D24 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D25 -3.02463 0.00021 -0.02429 -0.00964 -0.03388 -3.05851 D26 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D27 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D28 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D29 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11922 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.185774 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.310718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.419218 -8.134181 -3.330527 2 6 0 -4.724339 -7.332320 -2.333389 3 1 0 -4.903217 -9.083080 -3.464172 4 1 0 -3.678786 -7.872596 -4.064187 5 1 0 -5.477486 -7.629380 -1.622463 6 6 0 -4.086632 -5.991126 -2.076688 7 1 0 -3.433675 -5.719106 -2.898086 8 1 0 -4.859599 -5.229064 -2.006859 9 6 0 -3.267247 -5.992114 -0.759127 10 1 0 -3.915623 -6.301842 0.056862 11 1 0 -2.470580 -6.722412 -0.839548 12 6 0 -2.699774 -4.625137 -0.470038 13 6 0 -1.417024 -4.339249 -0.409704 14 1 0 -3.427690 -3.850631 -0.294577 15 1 0 -1.065325 -3.349178 -0.189353 16 1 0 -0.660734 -5.088200 -0.558601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315433 0.000000 3 H 1.073557 2.091848 0.000000 4 H 1.074674 2.093022 1.823327 0.000000 5 H 2.071772 1.077447 2.415558 3.042449 0.000000 6 C 2.505078 1.507106 3.485987 2.767024 2.196514 7 H 2.644029 2.141764 3.714341 2.461177 3.074658 8 H 3.222691 2.132746 4.120571 3.551785 2.508199 9 C 3.539434 2.529342 4.421283 3.824788 2.882906 10 H 3.884003 2.725657 4.594378 4.416606 2.649888 11 H 3.463417 2.771818 4.287088 3.630562 3.236824 12 C 4.842756 3.860023 5.804590 4.941900 4.250793 13 C 5.652069 4.857712 6.632288 5.563754 5.364988 14 H 5.343119 4.237948 6.293014 5.518080 4.499320 15 H 6.634142 5.818135 7.637506 6.504294 6.311981 16 H 5.575642 4.969792 6.511534 5.399133 5.548919 6 7 8 9 10 6 C 0.000000 7 H 1.083993 0.000000 8 H 1.087700 1.751480 0.000000 9 C 1.551567 2.162724 2.162098 0.000000 10 H 2.162828 3.050176 2.510158 1.087273 0.000000 11 H 2.162618 2.484301 3.049609 1.083735 1.751736 12 C 2.524010 2.762390 2.718711 1.508053 2.137114 13 C 3.554481 3.487540 3.897947 2.505470 3.211301 14 H 2.862139 3.204604 2.623423 2.197156 2.523891 15 H 4.435112 4.308466 4.608016 3.486862 4.111332 16 H 3.854431 3.682450 4.443845 2.766077 3.527893 11 12 13 14 15 11 H 0.000000 12 C 2.141876 0.000000 13 C 2.640874 1.315606 0.000000 14 H 3.075740 1.077268 2.072384 0.000000 15 H 3.711631 2.092434 1.073540 2.417291 0.000000 16 H 2.454613 2.092835 1.074743 3.042586 1.823249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821500 0.617662 0.007686 2 6 0 -1.931479 -0.345573 -0.094324 3 1 0 -3.784261 0.552873 -0.462865 4 1 0 -2.630854 1.509951 0.575487 5 1 0 -2.164419 -1.227268 -0.668121 6 6 0 -0.560367 -0.325130 0.530977 7 1 0 -0.454690 0.534125 1.183322 8 1 0 -0.425586 -1.216564 1.139476 9 6 0 0.556571 -0.282685 -0.545131 10 1 0 0.425273 -1.124756 -1.220291 11 1 0 0.450226 0.624398 -1.128545 12 6 0 1.924270 -0.343387 0.087275 13 6 0 2.830555 0.607538 0.015116 14 1 0 2.145989 -1.252085 0.621705 15 1 0 3.795215 0.509184 0.475817 16 1 0 2.654807 1.519592 -0.525572 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202675 1.4192853 1.3757241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3088656156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997681 -0.068019 -0.000380 0.002236 Ang= -7.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722581. 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. SCF Done: E(RHF) = -231.692532100 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.000006458 -0.000397407 -0.001353361 2 6 -0.001440879 -0.000178929 0.000710246 3 1 0.000182984 -0.000039351 0.000425366 4 1 0.000188399 0.000196121 0.000263199 5 1 0.000411727 -0.000221449 0.000028553 6 6 -0.000085391 0.001002415 -0.000775887 7 1 0.000045500 -0.000341429 0.000165678 8 1 0.000340883 -0.000373510 0.000062501 9 6 0.000194599 -0.000441985 -0.001146304 10 1 0.000149282 0.000603895 -0.000054106 11 1 0.000058352 0.000115086 -0.000043257 12 6 -0.000729396 -0.000111569 0.003178696 13 6 0.001079764 -0.000216181 0.000933429 14 1 0.000171309 0.000243021 -0.000987782 15 1 -0.000331133 0.000180538 -0.000756658 16 1 -0.000242458 -0.000019267 -0.000650314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178696 RMS 0.000709308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292061 RMS 0.000396081 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41731894D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32739 -0.01469 Iteration 1 RMS(Cart)= 0.01362618 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013520 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R2 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R3 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R4 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R5 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R6 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R7 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R8 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R9 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R10 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R11 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R12 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R13 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R14 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R15 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 A1 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A2 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A3 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 A4 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A5 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A6 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A7 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A8 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A9 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A10 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A11 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A12 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A13 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A14 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A15 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A16 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A17 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A18 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A19 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A20 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A21 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A22 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A23 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A24 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 D1 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D2 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D3 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 D4 -0.01648 0.00003 0.00740 -0.01100 -0.00360 -0.02007 D5 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D6 2.19157 0.00015 -0.03526 0.01798 -0.01729 2.17429 D7 -1.98992 0.00007 -0.03458 0.01644 -0.01814 -2.00805 D8 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D9 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D10 1.14255 -0.00020 -0.03473 0.00628 -0.02844 1.11411 D11 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D12 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D13 -3.08402 0.00005 0.00157 -0.00414 -0.00257 -3.08659 D14 -3.10452 0.00001 -0.00348 0.00323 -0.00025 -3.10477 D15 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D16 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D17 1.13796 -0.00015 -0.00092 -0.00240 -0.00332 1.13464 D18 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D19 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D20 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D21 1.11126 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D22 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16415 D23 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D24 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D25 -3.05851 -0.00022 0.00716 -0.01063 -0.00348 -3.06199 D26 -3.12982 -0.00108 -0.01897 -0.00747 -0.02641 3.12695 D27 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D28 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D29 3.11922 0.00096 0.01133 0.01617 0.02748 -3.13649 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.038666 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.170052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.418880 -8.128743 -3.337087 2 6 0 -4.721323 -7.334264 -2.332374 3 1 0 -4.892044 -9.083463 -3.466541 4 1 0 -3.686523 -7.855899 -4.074728 5 1 0 -5.460956 -7.642813 -1.612695 6 6 0 -4.084080 -5.990728 -2.075572 7 1 0 -3.422855 -5.725203 -2.892092 8 1 0 -4.855191 -5.227147 -2.013740 9 6 0 -3.275884 -5.990494 -0.750613 10 1 0 -3.933001 -6.293532 0.060413 11 1 0 -2.481942 -6.724453 -0.822215 12 6 0 -2.702677 -4.625671 -0.456129 13 6 0 -1.417574 -4.344518 -0.411070 14 1 0 -3.425656 -3.844468 -0.291506 15 1 0 -1.061317 -3.352177 -0.209814 16 1 0 -0.667046 -5.096044 -0.574693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316100 0.000000 3 H 1.073375 2.091693 0.000000 4 H 1.074665 2.092538 1.824853 0.000000 5 H 2.072578 1.077124 2.415756 3.042306 0.000000 6 C 2.504919 1.509011 3.486060 2.762886 2.199870 7 H 2.639525 2.142050 3.710313 2.451125 3.077002 8 H 3.218831 2.135273 4.121063 3.538897 2.522545 9 C 3.545193 2.529225 4.422070 3.833810 2.871913 10 H 3.891926 2.725803 4.598139 4.427317 2.637138 11 H 3.471072 2.768985 4.285555 3.648291 3.216018 12 C 4.849410 3.864155 5.807565 4.949402 4.248399 13 C 5.647103 4.852292 6.623100 5.558805 5.354586 14 H 5.349493 4.245300 6.299065 5.520181 4.507262 15 H 6.623341 5.810156 7.624197 6.489436 6.303528 16 H 5.559167 4.953406 6.489446 5.383706 5.526758 6 7 8 9 10 6 C 0.000000 7 H 1.083710 0.000000 8 H 1.086964 1.752469 0.000000 9 C 1.551998 2.162848 2.161574 0.000000 10 H 2.162625 3.049678 2.507932 1.086922 0.000000 11 H 2.162430 2.483588 3.048601 1.083589 1.752226 12 C 2.528686 2.767949 2.724196 1.509313 2.135947 13 C 3.548356 3.476049 3.894200 2.505562 3.216881 14 H 2.867551 3.209396 2.630867 2.199691 2.525700 15 H 4.424941 4.289841 4.600342 3.486759 4.119607 16 H 3.837867 3.655225 4.430418 2.763516 3.536071 11 12 13 14 15 11 H 0.000000 12 C 2.141874 0.000000 13 C 2.639320 1.316270 0.000000 14 H 3.076778 1.077069 2.072857 0.000000 15 H 3.710183 2.092014 1.073389 2.416428 0.000000 16 H 2.450884 2.092631 1.074643 3.042461 1.824736 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822542 0.617012 0.000001 2 6 0 -1.930598 -0.346557 -0.089927 3 1 0 -3.780659 0.548468 -0.479005 4 1 0 -2.632636 1.514621 0.559589 5 1 0 -2.157595 -1.231606 -0.660328 6 6 0 -0.558825 -0.310858 0.537830 7 1 0 -0.452536 0.569371 1.160989 8 1 0 -0.425544 -1.182849 1.172935 9 6 0 0.557921 -0.304591 -0.539916 10 1 0 0.425848 -1.168598 -1.186016 11 1 0 0.451557 0.583112 -1.152155 12 6 0 1.929422 -0.346175 0.088799 13 6 0 2.824560 0.615020 0.002769 14 1 0 2.153382 -1.234428 0.655302 15 1 0 3.782907 0.541308 0.480577 16 1 0 2.635645 1.517496 -0.549233 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418578 1.4204303 1.3763383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647501677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011185 -0.000023 -0.000447 Ang= 1.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722581. 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. SCF Done: E(RHF) = -231.692600203 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000024929 0.000043159 -0.000103993 2 6 0.000163116 -0.000041628 0.000189614 3 1 -0.000040897 0.000014479 -0.000038895 4 1 0.000006053 -0.000017214 0.000084241 5 1 0.000053524 0.000077341 -0.000006266 6 6 -0.000297032 0.000239645 -0.000180911 7 1 -0.000057137 -0.000076757 0.000010275 8 1 -0.000016258 -0.000039157 -0.000102177 9 6 0.000298341 -0.000032573 0.000040560 10 1 -0.000004434 0.000103602 -0.000004445 11 1 0.000074627 0.000002254 0.000081106 12 6 0.000035208 -0.000109244 0.000014182 13 6 -0.000154766 -0.000082037 -0.000355672 14 1 0.000004782 -0.000044560 0.000140346 15 1 -0.000036683 0.000001335 0.000027942 16 1 -0.000053372 -0.000038647 0.000204093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355672 RMS 0.000116567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318768 RMS 0.000088265 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6014D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40314089D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92068 0.05449 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288655 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R2 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R3 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R4 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R5 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R6 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R7 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R8 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R9 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R10 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R11 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R12 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R13 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R14 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R15 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 A1 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A2 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A3 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 A4 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A5 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A6 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A7 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A8 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A9 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A10 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A11 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A12 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A13 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A14 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A15 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A16 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A17 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A18 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A19 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A20 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A21 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A22 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A23 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A24 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 D1 0.00330 0.00003 0.00022 -0.00007 0.00015 0.00345 D2 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D3 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 D4 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D5 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D6 2.17429 -0.00005 -0.00612 0.00192 -0.00420 2.17008 D7 -2.00805 0.00002 -0.00595 0.00298 -0.00296 -2.01102 D8 -3.05335 0.00002 -0.00447 0.00279 -0.00167 -3.05503 D9 -0.98674 -0.00001 -0.00493 0.00314 -0.00180 -0.98853 D10 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D11 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D12 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D13 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D14 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D15 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D16 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D17 1.13464 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D18 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D19 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D20 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D21 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D22 2.16415 0.00000 0.00323 0.00370 0.00692 2.17107 D23 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D24 0.09767 0.00004 0.00317 0.00414 0.00731 0.10498 D25 -3.06199 0.00007 0.00443 0.00228 0.00671 -3.05529 D26 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D27 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D28 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D29 -3.13649 -0.00019 -0.00170 -0.00348 -0.00519 3.14151 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.010219 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-2.658582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.417592 -8.127771 -3.337541 2 6 0 -4.719764 -7.334641 -2.331570 3 1 0 -4.890960 -9.082196 -3.468436 4 1 0 -3.684734 -7.854050 -4.074245 5 1 0 -5.459161 -7.643534 -1.611947 6 6 0 -4.084106 -5.990442 -2.075301 7 1 0 -3.421944 -5.726197 -2.891341 8 1 0 -4.855692 -5.227258 -2.015815 9 6 0 -3.277123 -5.990042 -0.749171 10 1 0 -3.935804 -6.290725 0.061359 11 1 0 -2.483588 -6.724765 -0.818240 12 6 0 -2.703336 -4.625956 -0.454782 13 6 0 -1.418100 -4.345456 -0.415044 14 1 0 -3.425503 -3.844919 -0.286098 15 1 0 -1.060764 -3.353473 -0.214029 16 1 0 -0.668779 -5.098192 -0.578254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316184 0.000000 3 H 1.073377 2.091823 0.000000 4 H 1.074587 2.092365 1.824920 0.000000 5 H 2.072927 1.077023 2.416434 3.042338 0.000000 6 C 2.504524 1.508843 3.485798 2.761939 2.199588 7 H 2.637797 2.141209 3.708610 2.448690 3.076245 8 H 3.217431 2.135238 4.119696 3.536709 2.523028 9 C 3.545449 2.528467 4.422701 3.833639 2.870489 10 H 3.893505 2.725888 4.600445 4.428346 2.636411 11 H 3.472129 2.768140 4.286778 3.649604 3.213743 12 C 4.848885 3.863326 5.807400 4.948156 4.247279 13 C 5.643035 4.848637 6.619718 5.553162 5.351641 14 H 5.351483 4.247026 6.301104 5.521810 4.508117 15 H 6.619558 5.807061 7.621013 6.483955 6.301166 16 H 5.553883 4.948363 6.484771 5.377052 5.522232 6 7 8 9 10 6 C 0.000000 7 H 1.083607 0.000000 8 H 1.086891 1.752460 0.000000 9 C 1.552367 2.163210 2.162893 0.000000 10 H 2.162749 3.049784 2.508348 1.086844 0.000000 11 H 2.163584 2.485035 3.050179 1.083645 1.752432 12 C 2.528721 2.768347 2.725991 1.508850 2.134675 13 C 3.545422 3.471869 3.893209 2.504450 3.217120 14 H 2.870240 3.213488 2.635948 2.199548 2.522519 15 H 4.422504 4.286372 4.599889 3.485703 4.119362 16 H 3.834282 3.650298 4.428711 2.761896 3.536198 11 12 13 14 15 11 H 0.000000 12 C 2.141353 0.000000 13 C 2.637981 1.316088 0.000000 14 H 3.076344 1.077032 2.072879 0.000000 15 H 3.708788 2.091702 1.073372 2.416341 0.000000 16 H 2.448849 2.092289 1.074585 3.042298 1.824927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821581 0.617335 -0.001645 2 6 0 -1.929535 -0.346455 -0.089415 3 1 0 -3.780389 0.547007 -0.479012 4 1 0 -2.630480 1.517076 0.553949 5 1 0 -2.156524 -1.233667 -0.656258 6 6 0 -0.558380 -0.308983 0.539183 7 1 0 -0.452336 0.574792 1.157164 8 1 0 -0.426571 -1.177337 1.179432 9 6 0 0.558326 -0.308692 -0.539154 10 1 0 0.426872 -1.177144 -1.179263 11 1 0 0.452284 0.574967 -1.157368 12 6 0 1.929668 -0.346561 0.089031 13 6 0 2.821453 0.617408 0.002018 14 1 0 2.156312 -1.233661 0.656205 15 1 0 3.780076 0.547057 0.479741 16 1 0 2.631040 1.516599 -0.554697 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175433 1.4218647 1.3774189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2947717809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001966 0.000000 -0.000101 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4722581. 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. SCF Done: E(RHF) = -231.692602060 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 -0.000000604 0.000018941 0.000125929 2 6 -0.000042854 -0.000012199 -0.000147142 3 1 0.000013913 -0.000011679 -0.000007228 4 1 -0.000026490 0.000008458 -0.000018088 5 1 0.000002011 0.000000083 0.000007346 6 6 0.000060216 -0.000088482 -0.000004252 7 1 0.000014133 0.000033869 0.000005627 8 1 0.000014490 -0.000007392 0.000032438 9 6 0.000010922 0.000096528 0.000155823 10 1 -0.000054396 -0.000072628 -0.000013505 11 1 -0.000043519 -0.000005066 -0.000049431 12 6 0.000013848 -0.000001389 -0.000160904 13 6 0.000006404 0.000019163 0.000142357 14 1 -0.000000116 -0.000003421 0.000007103 15 1 0.000028347 0.000005310 -0.000012049 16 1 0.000003696 0.000019904 -0.000064023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160904 RMS 0.000056709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089400 RMS 0.000029783 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1095D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21336 Eigenvalues --- 0.22080 0.23289 0.28206 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65865620D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24623 0.01493 -0.00404 0.00476 Iteration 1 RMS(Cart)= 0.00094608 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R2 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R3 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R4 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R5 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R6 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R7 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R8 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R9 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R10 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R11 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R12 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R13 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R14 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R15 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 A1 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A2 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A3 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 A4 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A5 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A6 2.01667 -0.00002 0.00002 -0.00017 -0.00016 2.01651 A7 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A8 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A9 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A10 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A11 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A12 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A13 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A14 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A15 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A16 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A17 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A18 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A19 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A20 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A21 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A22 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A23 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A24 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 D1 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D2 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D3 -3.14058 -0.00002 -0.00038 0.00033 -0.00004 -3.14062 D4 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D5 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10504 D6 2.17008 0.00003 -0.00018 0.00167 0.00150 2.17158 D7 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D8 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05472 D9 -0.98853 0.00001 -0.00053 0.00088 0.00035 -0.98818 D10 1.11355 -0.00002 -0.00082 0.00083 0.00001 1.11356 D11 -0.97822 0.00004 0.00067 0.00014 0.00081 -0.97741 D12 1.06683 0.00000 0.00044 0.00002 0.00045 1.06728 D13 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D14 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D15 -1.06086 -0.00003 -0.00001 -0.00001 -0.00002 -1.06088 D16 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D17 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D18 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D19 -0.97738 -0.00001 0.00012 -0.00010 0.00001 -0.97737 D20 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D21 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D22 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D23 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D24 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10531 D25 -3.05529 -0.00002 -0.00057 0.00192 0.00136 -3.05393 D26 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D27 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D28 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D29 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004474 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-3.105553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.417261 -8.128016 -3.337100 2 6 0 -4.720110 -7.334127 -2.332026 3 1 0 -4.890657 -9.082464 -3.467796 4 1 0 -3.684008 -7.854823 -4.073600 5 1 0 -5.459930 -7.642529 -1.612619 6 6 0 -4.083857 -5.990278 -2.075441 7 1 0 -3.421387 -5.725906 -2.891210 8 1 0 -4.855187 -5.226851 -2.015883 9 6 0 -3.277328 -5.990157 -0.749032 10 1 0 -3.936383 -6.291317 0.061081 11 1 0 -2.483975 -6.725022 -0.818411 12 6 0 -2.703410 -4.626159 -0.454481 13 6 0 -1.418203 -4.345404 -0.415197 14 1 0 -3.425604 -3.845479 -0.284252 15 1 0 -1.060821 -3.353485 -0.213869 16 1 0 -0.668827 -5.097600 -0.580622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316112 0.000000 3 H 1.073386 2.091827 0.000000 4 H 1.074582 2.092299 1.824857 0.000000 5 H 2.072846 1.077029 2.416437 3.042269 0.000000 6 C 2.504569 1.508836 3.485856 2.762073 2.199481 7 H 2.638317 2.141436 3.709136 2.449348 3.076345 8 H 3.217786 2.135136 4.120080 3.537244 2.522665 9 C 3.545135 2.528585 4.422315 3.833422 2.870517 10 H 3.892601 2.725554 4.599360 4.427622 2.635952 11 H 3.471280 2.768093 4.285894 3.648669 3.213860 12 C 4.848688 3.863333 5.807131 4.948118 4.247137 13 C 5.642696 4.848638 6.619368 5.552820 5.351674 14 H 5.351952 4.247328 6.301377 5.522751 4.507841 15 H 6.619396 5.807107 7.620819 6.483878 6.301155 16 H 5.552689 4.947966 6.483731 5.375360 5.522350 6 7 8 9 10 6 C 0.000000 7 H 1.083623 0.000000 8 H 1.086884 1.752437 0.000000 9 C 1.552369 2.163217 2.162681 0.000000 10 H 2.162661 3.049743 2.508201 1.086892 0.000000 11 H 2.163237 2.484647 3.049770 1.083627 1.752454 12 C 2.528629 2.768137 2.725610 1.508852 2.135129 13 C 3.545100 3.471192 3.892558 2.504597 3.217864 14 H 2.870857 3.214382 2.636370 2.199466 2.522355 15 H 4.422315 4.285884 4.599344 3.485878 4.120111 16 H 3.833248 3.648311 4.427448 2.762118 3.537466 11 12 13 14 15 11 H 0.000000 12 C 2.141453 0.000000 13 C 2.638377 1.316102 0.000000 14 H 3.076322 1.077035 2.072855 0.000000 15 H 3.709191 2.091815 1.073386 2.416446 0.000000 16 H 2.449451 2.092294 1.074583 3.042279 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 -2.821365 0.617415 -0.002165 2 6 0 -1.929618 -0.346678 -0.088561 3 1 0 -3.780116 0.546887 -0.479635 4 1 0 -2.630301 1.517598 0.552716 5 1 0 -2.156617 -1.234340 -0.654704 6 6 0 -0.558194 -0.308667 0.539401 7 1 0 -0.451757 0.575277 1.157101 8 1 0 -0.426005 -1.176824 1.179828 9 6 0 0.558188 -0.308933 -0.539276 10 1 0 0.425993 -1.177445 -1.179233 11 1 0 0.451749 0.574683 -1.157450 12 6 0 1.929648 -0.346640 0.088663 13 6 0 2.821330 0.617473 0.001984 14 1 0 2.156881 -1.234360 0.654632 15 1 0 3.780116 0.547104 0.479411 16 1 0 2.630119 1.517597 -0.552942 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966379913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000024 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722581. 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. SCF Done: E(RHF) = -231.692602357 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000007706 -0.000005911 0.000005301 2 6 0.000024381 -0.000018833 0.000009952 3 1 0.000002513 0.000000125 -0.000000562 4 1 -0.000001397 0.000003197 -0.000007129 5 1 -0.000013940 0.000006589 -0.000005248 6 6 -0.000023442 0.000001987 -0.000037892 7 1 0.000003587 0.000004703 0.000006312 8 1 0.000005819 0.000006682 0.000008251 9 6 0.000023756 0.000005290 0.000039762 10 1 -0.000000205 -0.000005577 -0.000008698 11 1 -0.000009397 -0.000002571 -0.000008474 12 6 -0.000018992 -0.000008555 0.000018849 13 6 0.000007428 0.000016414 -0.000024012 14 1 0.000002636 0.000004129 -0.000008583 15 1 0.000001651 -0.000003485 0.000006181 16 1 0.000003308 -0.000004183 0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039762 RMS 0.000012965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023246 RMS 0.000005993 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.97D-07 DEPred=-3.11D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01918 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04587 0.05241 0.05388 0.08923 0.09055 Eigenvalues --- 0.12537 0.12693 0.14870 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20446 0.21314 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28992 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54369 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.83654432D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86363 0.09394 0.03956 0.00347 -0.00060 Iteration 1 RMS(Cart)= 0.00026355 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R4 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R5 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R6 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R7 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R8 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R9 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R10 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R11 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R12 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 A1 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A2 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A3 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A4 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A5 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A6 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A7 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A8 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A9 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A10 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A11 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A12 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A13 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A14 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A15 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A16 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A17 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A18 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A19 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A20 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A21 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A22 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A23 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 D2 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D3 -3.14062 -0.00001 -0.00007 -0.00038 -0.00044 -3.14107 D4 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D5 0.10504 -0.00001 0.00011 0.00022 0.00033 0.10536 D6 2.17158 0.00000 0.00010 0.00033 0.00043 2.17201 D7 -2.00987 0.00000 0.00010 0.00026 0.00035 -2.00951 D8 -3.05472 0.00000 0.00019 0.00053 0.00072 -3.05401 D9 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D10 1.11356 0.00000 0.00018 0.00057 0.00074 1.11430 D11 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D12 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D13 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D14 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D15 -1.06088 0.00000 0.00002 0.00006 0.00008 -1.06080 D16 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D17 1.13292 0.00001 0.00003 0.00019 0.00022 1.13314 D18 -3.10557 0.00000 0.00004 0.00010 0.00014 -3.10543 D19 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D20 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D21 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D22 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D23 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D24 0.10531 0.00000 -0.00049 0.00056 0.00008 0.10538 D25 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D26 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D27 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D28 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D29 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.945999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8076 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3307 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6984 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7558 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5377 -DE/DX = 0.0 ! ! A7 A(2,6,7) 110.3082 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.6124 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3741 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6825 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0016 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7738 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7718 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0029 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3762 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6831 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6103 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3082 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7579 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5348 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6998 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8612 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8081 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3305 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.2205 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.1393 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9446 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -1.0257 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 6.0181 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 124.4223 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -115.157 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -175.0228 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -56.6186 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 63.8021 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -56.0016 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 61.1508 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -176.912 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9366 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -60.7842 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.153 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.9114 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9362 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.999 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -115.1446 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 63.8446 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 124.4373 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -56.5736 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 6.0336 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -174.9773 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1432 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0103 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1933 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.417261 -8.128016 -3.337100 2 6 0 -4.720110 -7.334127 -2.332026 3 1 0 -4.890657 -9.082464 -3.467796 4 1 0 -3.684008 -7.854823 -4.073600 5 1 0 -5.459930 -7.642529 -1.612619 6 6 0 -4.083857 -5.990278 -2.075441 7 1 0 -3.421387 -5.725906 -2.891210 8 1 0 -4.855187 -5.226851 -2.015883 9 6 0 -3.277328 -5.990157 -0.749032 10 1 0 -3.936383 -6.291317 0.061081 11 1 0 -2.483975 -6.725022 -0.818411 12 6 0 -2.703410 -4.626159 -0.454481 13 6 0 -1.418203 -4.345404 -0.415197 14 1 0 -3.425604 -3.845479 -0.284252 15 1 0 -1.060821 -3.353485 -0.213869 16 1 0 -0.668827 -5.097600 -0.580622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316112 0.000000 3 H 1.073386 2.091827 0.000000 4 H 1.074582 2.092299 1.824857 0.000000 5 H 2.072846 1.077029 2.416437 3.042269 0.000000 6 C 2.504569 1.508836 3.485856 2.762073 2.199481 7 H 2.638317 2.141436 3.709136 2.449348 3.076345 8 H 3.217786 2.135136 4.120080 3.537244 2.522665 9 C 3.545135 2.528585 4.422315 3.833422 2.870517 10 H 3.892601 2.725554 4.599360 4.427622 2.635952 11 H 3.471280 2.768093 4.285894 3.648669 3.213860 12 C 4.848688 3.863333 5.807131 4.948118 4.247137 13 C 5.642696 4.848638 6.619368 5.552820 5.351674 14 H 5.351952 4.247328 6.301377 5.522751 4.507841 15 H 6.619396 5.807107 7.620819 6.483878 6.301155 16 H 5.552689 4.947966 6.483731 5.375360 5.522350 6 7 8 9 10 6 C 0.000000 7 H 1.083623 0.000000 8 H 1.086884 1.752437 0.000000 9 C 1.552369 2.163217 2.162681 0.000000 10 H 2.162661 3.049743 2.508201 1.086892 0.000000 11 H 2.163237 2.484647 3.049770 1.083627 1.752454 12 C 2.528629 2.768137 2.725610 1.508852 2.135129 13 C 3.545100 3.471192 3.892558 2.504597 3.217864 14 H 2.870857 3.214382 2.636370 2.199466 2.522355 15 H 4.422315 4.285884 4.599344 3.485878 4.120111 16 H 3.833248 3.648311 4.427448 2.762118 3.537466 11 12 13 14 15 11 H 0.000000 12 C 2.141453 0.000000 13 C 2.638377 1.316102 0.000000 14 H 3.076322 1.077035 2.072855 0.000000 15 H 3.709191 2.091815 1.073386 2.416446 0.000000 16 H 2.449451 2.092294 1.074583 3.042279 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 -2.821365 0.617415 -0.002165 2 6 0 -1.929618 -0.346678 -0.088561 3 1 0 -3.780116 0.546887 -0.479635 4 1 0 -2.630301 1.517598 0.552716 5 1 0 -2.156617 -1.234340 -0.654704 6 6 0 -0.558194 -0.308667 0.539401 7 1 0 -0.451757 0.575277 1.157101 8 1 0 -0.426005 -1.176824 1.179828 9 6 0 0.558188 -0.308933 -0.539276 10 1 0 0.425993 -1.177445 -1.179233 11 1 0 0.451749 0.574683 -1.157450 12 6 0 1.929648 -0.346640 0.088663 13 6 0 2.821330 0.617473 0.001984 14 1 0 2.156881 -1.234360 0.654632 15 1 0 3.780116 0.547104 0.479411 16 1 0 2.630119 1.517597 -0.552942 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 ********************************************************************** 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 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194358 0.545299 0.396082 0.399770 -0.040748 -0.079769 2 C 0.545299 5.269491 -0.051327 -0.054733 0.397885 0.272571 3 H 0.396082 -0.051327 0.466465 -0.021613 -0.002133 0.002631 4 H 0.399770 -0.054733 -0.021613 0.468199 0.002314 -0.001870 5 H -0.040748 0.397885 -0.002133 0.002314 0.460073 -0.040296 6 C -0.079769 0.272571 0.002631 -0.001870 -0.040296 5.464882 7 H 0.001736 -0.047385 0.000057 0.002200 0.002134 0.389219 8 H 0.000964 -0.048116 -0.000062 0.000058 -0.000487 0.385499 9 C 0.000821 -0.081852 -0.000068 0.000055 -0.000070 0.233666 10 H 0.000192 0.000339 0.000000 0.000004 0.001578 -0.050093 11 H 0.000842 0.000412 -0.000009 0.000054 0.000191 -0.042660 12 C -0.000035 0.004569 0.000001 -0.000002 -0.000063 -0.081844 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000820 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000068 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 7 8 9 10 11 12 1 C 0.001736 0.000964 0.000821 0.000192 0.000842 -0.000035 2 C -0.047385 -0.048116 -0.081852 0.000339 0.000412 0.004569 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 H 0.002200 0.000058 0.000055 0.000004 0.000054 -0.000002 5 H 0.002134 -0.000487 -0.000070 0.001578 0.000191 -0.000063 6 C 0.389219 0.385499 0.233666 -0.050093 -0.042660 -0.081844 7 H 0.488039 -0.022515 -0.042661 0.003074 -0.001120 0.000412 8 H -0.022515 0.512176 -0.050088 -0.000966 0.003074 0.000340 9 C -0.042661 -0.050088 5.464885 0.385500 0.389220 0.272577 10 H 0.003074 -0.000966 0.385500 0.512187 -0.022515 -0.048115 11 H -0.001120 0.003074 0.389220 -0.022515 0.488035 -0.047384 12 C 0.000412 0.000340 0.272577 -0.048115 -0.047384 5.269472 13 C 0.000842 0.000192 -0.079764 0.000965 0.001737 0.545297 14 H 0.000191 0.001576 -0.040299 -0.000488 0.002134 0.397885 15 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051328 16 H 0.000054 0.000004 -0.001870 0.000058 0.002200 -0.054733 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000820 -0.000068 -0.000068 0.000055 7 H 0.000842 0.000191 -0.000009 0.000054 8 H 0.000192 0.001576 0.000000 0.000004 9 C -0.079764 -0.040299 0.002631 -0.001870 10 H 0.000965 -0.000488 -0.000062 0.000058 11 H 0.001737 0.002134 0.000057 0.002200 12 C 0.545297 0.397885 -0.051328 -0.054733 13 C 5.194355 -0.040747 0.396082 0.399771 14 H -0.040747 0.460075 -0.002133 0.002314 15 H 0.396082 -0.002133 0.466463 -0.021613 16 H 0.399771 0.002314 -0.021613 0.468198 Mulliken charges: 1 1 C -0.419511 2 C -0.207053 3 H 0.209977 4 H 0.205564 5 H 0.219620 6 C -0.452675 7 H 0.225731 8 H 0.218353 9 C -0.452684 10 H 0.218343 11 H 0.225731 12 C -0.207048 13 C -0.419514 14 H 0.219622 15 H 0.209979 16 H 0.205566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 2 C 0.012567 6 C -0.008591 9 C -0.008610 12 C 0.012574 13 C -0.003970 Electronic spatial extent (au): = 894.9601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6936 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0008 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3356 YYYY= -120.6431 ZZZZ= -94.9166 XXXY= -0.0005 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2567 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9412 ZZXY= 0.0012 N-N= 2.132966379913D+02 E-N=-9.647740119159D+02 KE= 2.312830150472D+02 1\1\GINC-CX1-29-9-4\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\13-Mar-2014\0\\# opt hf/3-21g geom=connectivity\\anti hexadiene opt 3-21G\\0,1\C,-4.417 2611677,-8.1280156224,-3.3371003591\C,-4.7201103868,-7.3341271365,-2.3 320255909\H,-4.8906567708,-9.0824641316,-3.467795785\H,-3.6840078453,- 7.8548230682,-4.073600413\H,-5.4599300983,-7.6425291574,-1.612618854\C ,-4.0838570405,-5.9902778664,-2.0754410231\H,-3.4213869316,-5.72590558 8,-2.891209857\H,-4.855187087,-5.2268511674,-2.0158830722\C,-3.2773278 944,-5.990157324,-0.7490321206\H,-3.9363828056,-6.2913173373,0.0610813 854\H,-2.4839753162,-6.7250216962,-0.818410784\C,-2.7034101108,-4.6261 591825,-0.4544809284\C,-1.4182033553,-4.3454037142,-0.4151965604\H,-3. 4256040215,-3.8454789536,-0.2842515209\H,-1.0608213313,-3.353484752,-0 .2138692581\H,-0.6688269769,-5.0975995323,-0.5806217188\\Version=ES64L -G09RevD.01\State=1-A\HF=-231.6926024\RMSD=5.507e-09\RMSF=1.297e-05\Di pole=-0.0654444,0.0211526,0.0398845\Quadrupole=0.5667687,0.7231803,-1. 2899489,0.1459658,-1.4410298,0.5975968\PG=C01 [X(C6H10)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 55.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 20:08:35 2014.