Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/Gau-13969.inp" -scrdir="/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 13993. 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: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=15_hexadiene_gauche1_OP.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4176 -1.28935 -0.40843 C 0.98731 -0.81479 -1.49583 H 0.30495 -2.3534 -0.28645 H 1.11699 0.24032 -1.6533 H 1.34521 -1.45971 -2.27566 C -0.09104 -0.44675 0.73529 H -1.13847 -0.69846 0.86279 H 0.43826 -0.7755 1.62422 C -0.01635 1.10384 0.77414 H -0.91851 1.42941 1.28093 H 0.82513 1.32395 1.42365 C 0.1341 1.99153 -0.43673 C 0.21275 1.56173 -1.67823 H 0.19468 3.04729 -0.2331 H 0.33359 2.23584 -2.50473 H 0.156 0.51631 -1.92064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0746 estimate D2E/DX2 ! ! R5 R(2,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6777 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8072 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5072 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8243 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8665 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3089 estimate D2E/DX2 ! ! A7 A(1,6,7) 106.5592 estimate D2E/DX2 ! ! A8 A(1,6,8) 106.6917 estimate D2E/DX2 ! ! A9 A(1,6,9) 124.08 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7149 estimate D2E/DX2 ! ! A11 A(7,6,9) 105.9733 estimate D2E/DX2 ! ! A12 A(8,6,9) 104.9787 estimate D2E/DX2 ! ! A13 A(6,9,10) 105.7463 estimate D2E/DX2 ! ! A14 A(6,9,11) 104.7564 estimate D2E/DX2 ! ! A15 A(6,9,12) 124.9 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7158 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.336 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.4734 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8065 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5056 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8682 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8232 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3083 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.9789 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.1767 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -1.0896 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 179.1082 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 123.6454 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -121.484 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 0.43 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -57.3832 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 57.4874 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 179.4014 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 144.6243 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -101.7218 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 21.05 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 21.149 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 134.803 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -102.4252 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -92.6931 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 20.9609 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 143.7326 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.43 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -178.5217 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -122.8876 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 58.1607 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 122.4454 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -56.5063 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.106 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 1.1138 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.195 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9752 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417598 -1.289350 -0.408431 2 6 0 0.987307 -0.814789 -1.495833 3 1 0 0.304949 -2.353404 -0.286447 4 1 0 1.116993 0.240318 -1.653303 5 1 0 1.345214 -1.459711 -2.275659 6 6 0 -0.091035 -0.446753 0.735288 7 1 0 -1.138466 -0.698456 0.862787 8 1 0 0.438258 -0.775504 1.624218 9 6 0 -0.016353 1.103844 0.774140 10 1 0 -0.918513 1.429414 1.280928 11 1 0 0.825131 1.323947 1.423652 12 6 0 0.134104 1.991529 -0.436733 13 6 0 0.212746 1.561725 -1.678228 14 1 0 0.194680 3.047295 -0.233095 15 1 0 0.333586 2.235840 -2.504732 16 1 0 0.156001 0.516309 -1.920636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316138 0.000000 3 H 1.076931 2.072573 0.000000 4 H 2.092544 1.074647 3.042219 0.000000 5 H 2.091898 1.073382 2.416154 1.824694 0.000000 6 C 1.508897 2.505229 2.199105 2.763470 3.486359 7 H 2.094394 3.177347 2.478516 3.507008 4.074067 8 H 2.096694 3.168235 2.481568 3.497816 4.061988 9 C 2.704470 3.137079 3.630515 2.814716 4.210338 10 H 3.468545 4.047098 4.273550 3.763901 5.110852 11 H 3.217441 3.622691 4.088757 3.275223 4.658770 12 C 3.293226 3.118505 4.350887 2.347947 4.093836 13 C 3.127775 2.506199 4.156175 1.601375 3.281537 14 H 4.345908 4.139862 5.402087 3.278227 5.080245 15 H 4.102255 3.278958 5.097329 2.306679 3.838353 16 H 2.369726 1.625838 3.305754 1.034961 2.333436 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.085553 1.752648 0.000000 9 C 1.552881 2.124919 2.112168 0.000000 10 H 2.121897 2.179690 2.611578 1.084769 0.000000 11 H 2.109167 2.874090 2.144199 1.085545 1.752651 12 C 2.714690 3.247184 3.463596 1.508918 2.091491 13 C 3.154573 3.659365 4.052116 2.505244 3.170782 14 H 3.637000 4.124183 4.257080 2.199104 2.479719 15 H 4.227806 4.702895 5.111494 3.486384 4.068083 16 H 2.835921 3.301325 3.783443 2.763461 3.498336 11 12 13 14 15 11 H 0.000000 12 C 2.093852 0.000000 13 C 3.170680 1.316141 0.000000 14 H 2.472288 1.076930 2.072595 0.000000 15 H 4.062680 2.091914 1.073379 2.416214 0.000000 16 H 3.504894 2.092540 1.074652 3.042233 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644937 0.034975 -0.068090 2 6 0 1.210069 1.237405 0.243789 3 1 0 2.690529 -0.116341 -0.276948 4 1 0 0.174334 1.427463 0.458263 5 1 0 1.869415 2.082859 0.294971 6 6 0 0.782350 -1.200928 -0.140609 7 1 0 0.908063 -1.607577 -1.138384 8 1 0 1.200655 -1.914781 0.562142 9 6 0 -0.745564 -1.213155 0.136461 10 1 0 -1.163034 -1.943855 -0.548023 11 1 0 -0.841021 -1.610360 1.142206 12 6 0 -1.645295 -0.003828 0.066838 13 6 0 -1.247757 1.211329 -0.245544 14 1 0 -2.678941 -0.180114 0.312353 15 1 0 -1.927334 2.041902 -0.267148 16 1 0 -0.225110 1.426012 -0.496507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9332261 3.4262281 2.1245695 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 228.8814169332 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= 6.59D-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=4724143. 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) = -231.558801009 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.9992 ********************************************************************** 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 -- -11.17352 -11.17264 -11.17099 -11.17059 -11.13484 Alpha occ. eigenvalues -- -11.13301 -1.11242 -1.03974 -1.00767 -0.87460 Alpha occ. eigenvalues -- -0.83273 -0.69182 -0.67645 -0.63411 -0.63305 Alpha occ. eigenvalues -- -0.61064 -0.53936 -0.51496 -0.49978 -0.47470 Alpha occ. eigenvalues -- -0.43953 -0.34414 -0.34225 Alpha virt. eigenvalues -- 0.17437 0.19754 0.25336 0.29986 0.31319 Alpha virt. eigenvalues -- 0.31608 0.36489 0.36707 0.38335 0.41061 Alpha virt. eigenvalues -- 0.41175 0.42134 0.44569 0.48816 0.59458 Alpha virt. eigenvalues -- 0.59710 0.69816 0.84509 0.92164 0.92620 Alpha virt. eigenvalues -- 0.96002 1.02142 1.04012 1.06200 1.06617 Alpha virt. eigenvalues -- 1.08273 1.11292 1.13075 1.15519 1.18214 Alpha virt. eigenvalues -- 1.20961 1.24852 1.31836 1.34094 1.35504 Alpha virt. eigenvalues -- 1.37618 1.38594 1.41207 1.42257 1.42717 Alpha virt. eigenvalues -- 1.43284 1.44171 1.50671 1.71410 1.71518 Alpha virt. eigenvalues -- 1.72775 1.90724 2.07477 2.10174 2.25764 Alpha virt. eigenvalues -- 2.71637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258331 0.514298 0.404463 -0.065072 -0.043979 0.276303 2 C 0.514298 5.562683 -0.042199 0.464501 0.388729 -0.086339 3 H 0.404463 -0.042199 0.452431 0.002295 -0.002910 -0.039217 4 H -0.065072 0.464501 0.002295 0.518798 -0.022671 -0.002808 5 H -0.043979 0.388729 -0.002910 -0.022671 0.465708 0.002729 6 C 0.276303 -0.086339 -0.039217 -0.002808 0.002729 5.427755 7 H -0.052854 0.001275 -0.000768 0.000248 -0.000061 0.387331 8 H -0.053396 0.001929 -0.000755 -0.000108 -0.000077 0.390179 9 C -0.047286 0.005148 0.001737 0.002565 -0.000022 0.235301 10 H 0.002780 -0.000345 -0.000040 0.000016 0.000001 -0.045469 11 H 0.001925 0.000456 -0.000035 -0.000319 -0.000004 -0.053213 12 C 0.000740 0.004512 -0.000008 0.001483 0.000047 -0.044813 13 C 0.005400 -0.177327 -0.000271 -0.120666 0.003707 0.004969 14 H -0.000005 -0.000273 0.000000 -0.000196 0.000001 0.001687 15 H 0.000033 0.003706 0.000001 0.004216 -0.000094 -0.000018 16 H 0.003073 -0.113646 -0.000214 -0.089830 0.004249 0.002565 7 8 9 10 11 12 1 C -0.052854 -0.053396 -0.047286 0.002780 0.001925 0.000740 2 C 0.001275 0.001929 0.005148 -0.000345 0.000456 0.004512 3 H -0.000768 -0.000755 0.001737 -0.000040 -0.000035 -0.000008 4 H 0.000248 -0.000108 0.002565 0.000016 -0.000319 0.001483 5 H -0.000061 -0.000077 -0.000022 0.000001 -0.000004 0.000047 6 C 0.387331 0.390179 0.235301 -0.045469 -0.053213 -0.044813 7 H 0.518204 -0.027080 -0.050502 -0.005971 0.003506 0.001736 8 H -0.027080 0.511462 -0.047115 0.000598 -0.006504 0.002820 9 C -0.050502 -0.047115 5.428466 0.388904 0.388227 0.276909 10 H -0.005971 0.000598 0.388904 0.510379 -0.026825 -0.053907 11 H 0.003506 -0.006504 0.388227 -0.026825 0.520450 -0.053411 12 C 0.001736 0.002820 0.276909 -0.053907 -0.053411 5.256074 13 C 0.000373 -0.000337 -0.086665 0.002133 0.001129 0.513063 14 H -0.000032 -0.000041 -0.038906 -0.000738 -0.000871 0.404683 15 H -0.000003 0.000001 0.002711 -0.000077 -0.000061 -0.043842 16 H -0.000330 0.000019 -0.002553 -0.000109 0.000238 -0.063566 13 14 15 16 1 C 0.005400 -0.000005 0.000033 0.003073 2 C -0.177327 -0.000273 0.003706 -0.113646 3 H -0.000271 0.000000 0.000001 -0.000214 4 H -0.120666 -0.000196 0.004216 -0.089830 5 H 0.003707 0.000001 -0.000094 0.004249 6 C 0.004969 0.001687 -0.000018 0.002565 7 H 0.000373 -0.000032 -0.000003 -0.000330 8 H -0.000337 -0.000041 0.000001 0.000019 9 C -0.086665 -0.038906 0.002711 -0.002553 10 H 0.002133 -0.000738 -0.000077 -0.000109 11 H 0.001129 -0.000871 -0.000061 0.000238 12 C 0.513063 0.404683 -0.043842 -0.063566 13 C 5.578644 -0.042254 0.388305 0.463177 14 H -0.042254 0.451170 -0.002841 0.002234 15 H 0.388305 -0.002841 0.463905 -0.022207 16 H 0.463177 0.002234 -0.022207 0.512922 Mulliken charges: 1 1 C -0.204754 2 C -0.527108 3 H 0.225491 4 H 0.307549 5 H 0.204646 6 C -0.456943 7 H 0.224928 8 H 0.228405 9 C -0.456918 10 H 0.228670 11 H 0.225311 12 C -0.202521 13 C -0.533381 14 H 0.226382 15 H 0.206266 16 H 0.303978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020737 2 C -0.014914 6 C -0.003610 9 C -0.002937 12 C 0.023861 13 C -0.023137 Electronic spatial extent (au): = 619.8712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0108 Y= -0.6244 Z= 0.0264 Tot= 0.6250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5312 YY= -36.6002 ZZ= -42.1017 XY= -0.0564 XZ= -1.4322 YZ= -0.0263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2132 YY= 2.1441 ZZ= -3.3573 XY= -0.0564 XZ= -1.4322 YZ= -0.0263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0328 YYY= 3.4110 ZZZ= 0.0589 XYY= -0.1375 XXY= -1.3379 XXZ= 0.3092 XZZ= 0.0655 YZZ= -4.2815 YYZ= 0.0340 XYZ= -0.2154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.8590 YYYY= -326.7390 ZZZZ= -66.1920 XXXY= 0.0508 XXXZ= -9.4510 YYYX= -0.1557 YYYZ= 0.1921 ZZZX= -3.4322 ZZZY= -0.0613 XXYY= -126.2148 XXZZ= -94.8494 YYZZ= -67.2428 XXYZ= 0.1143 YYXZ= 2.4810 ZZXY= -0.1130 N-N= 2.288814169332D+02 E-N=-9.961834489453D+02 KE= 2.317500620772D+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 0.007807357 0.011384907 -0.006785531 2 6 0.050233437 -0.053353628 0.006034238 3 1 -0.004422577 0.001487761 0.000992954 4 1 0.073621703 -0.074047185 0.023294189 5 1 -0.000898650 -0.005770251 -0.000475715 6 6 -0.010835510 -0.008473405 -0.000352721 7 1 -0.000377893 -0.004974117 0.002992661 8 1 -0.005087502 -0.003743456 0.002129761 9 6 0.008628995 0.009077435 0.007372974 10 1 0.002466412 0.002111220 0.005437495 11 1 -0.001776139 0.006921160 0.002366628 12 6 0.000149587 -0.012315196 -0.010711869 13 6 -0.048702987 0.055216026 -0.019443078 14 1 0.002609542 -0.001803522 0.003077129 15 1 0.000547299 0.005395886 0.000113873 16 1 -0.073963073 0.072886365 -0.016042985 ------------------------------------------------------------------- Cartesian Forces: Max 0.074047185 RMS 0.026955218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.423612724 RMS 0.116364290 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.02964 0.03035 0.03198 0.03198 0.03198 Eigenvalues --- 0.03198 0.05248 0.05260 0.11010 0.11132 Eigenvalues --- 0.13870 0.13937 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22221 0.22235 0.27408 0.31459 0.31462 Eigenvalues --- 0.35332 0.35333 0.35424 0.35424 0.36368 Eigenvalues --- 0.36368 0.36648 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62904 RFO step: Lambda=-8.74419438D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.31427852 RMS(Int)= 0.01629509 Iteration 2 RMS(Cart)= 0.06276843 RMS(Int)= 0.00091356 Iteration 3 RMS(Cart)= 0.00142362 RMS(Int)= 0.00070475 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00070475 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 -0.01863 0.00000 -0.00470 -0.00470 2.48244 R2 2.03510 -0.00089 0.00000 -0.00027 -0.00027 2.03483 R3 2.85140 0.09229 0.00000 0.02943 0.02943 2.88083 R4 2.03079 -0.06723 0.00000 -0.02054 -0.02054 2.01025 R5 2.02840 0.00351 0.00000 0.00107 0.00107 2.02947 R6 2.04991 0.00187 0.00000 0.00058 0.00058 2.05049 R7 2.05140 0.00040 0.00000 0.00012 0.00012 2.05152 R8 2.93452 0.13130 0.00000 0.04335 0.04335 2.97787 R9 2.04992 0.00112 0.00000 0.00035 0.00035 2.05026 R10 2.05138 0.00144 0.00000 0.00045 0.00045 2.05183 R11 2.85144 0.09284 0.00000 0.02961 0.02961 2.88105 R12 2.48715 -0.01753 0.00000 -0.00442 -0.00442 2.48273 R13 2.03510 -0.00104 0.00000 -0.00032 -0.00032 2.03478 R14 2.02839 0.00336 0.00000 0.00103 0.00103 2.02942 R15 2.03080 -0.06338 0.00000 -0.01937 -0.01937 2.01143 A1 2.08877 -0.12468 0.00000 -0.04319 -0.04324 2.04553 A2 2.17830 0.25228 0.00000 0.08739 0.08733 2.26563 A3 2.01598 -0.12835 0.00000 -0.04452 -0.04458 1.97140 A4 2.12624 0.03725 0.00000 0.01366 0.01355 2.13979 A5 2.12697 -0.02323 0.00000 -0.00851 -0.00862 2.11835 A6 2.02997 -0.01384 0.00000 -0.00507 -0.00518 2.02480 A7 1.85981 -0.05147 0.00000 -0.01465 -0.01474 1.84507 A8 1.86212 -0.20326 0.00000 -0.07303 -0.07285 1.78927 A9 2.16560 0.42361 0.00000 0.14706 0.14744 2.31305 A10 1.87998 0.04010 0.00000 0.01132 0.00952 1.88950 A11 1.84958 -0.17244 0.00000 -0.06003 -0.06109 1.78849 A12 1.83222 -0.06415 0.00000 -0.02084 -0.01959 1.81263 A13 1.84562 -0.06808 0.00000 -0.02234 -0.02115 1.82448 A14 1.82834 -0.16529 0.00000 -0.05745 -0.05853 1.76981 A15 2.17992 0.41740 0.00000 0.14484 0.14519 2.32510 A16 1.88000 0.03936 0.00000 0.01114 0.00942 1.88942 A17 1.85591 -0.20243 0.00000 -0.07259 -0.07234 1.78358 A18 1.85831 -0.04763 0.00000 -0.01339 -0.01354 1.84477 A19 2.17828 0.25312 0.00000 0.08771 0.08764 2.26592 A20 2.01595 -0.13055 0.00000 -0.04530 -0.04537 1.97058 A21 2.08880 -0.12173 0.00000 -0.04206 -0.04213 2.04668 A22 2.12700 -0.02202 0.00000 -0.00808 -0.00819 2.11881 A23 2.12622 0.03520 0.00000 0.01290 0.01279 2.13900 A24 2.02996 -0.01339 0.00000 -0.00491 -0.00502 2.02494 D1 3.14122 0.09480 0.00000 0.03985 0.03983 -3.10213 D2 0.00308 0.02696 0.00000 0.01148 0.01146 0.01454 D3 -0.01902 0.04212 0.00000 0.01742 0.01745 -0.00157 D4 3.12603 -0.02571 0.00000 -0.01095 -0.01093 3.11510 D5 2.15802 0.13258 0.00000 0.05575 0.05608 2.21409 D6 -2.12030 0.05946 0.00000 0.02776 0.02905 -2.09125 D7 0.00750 0.09562 0.00000 0.03993 0.03836 0.04586 D8 -1.00153 0.08169 0.00000 0.03410 0.03440 -0.96713 D9 1.00334 0.00858 0.00000 0.00611 0.00737 1.01072 D10 3.13115 0.04474 0.00000 0.01828 0.01668 -3.13536 D11 2.52417 0.11971 0.00000 0.04993 0.04921 2.57338 D12 -1.77538 0.06575 0.00000 0.02889 0.02878 -1.74660 D13 0.36739 0.15030 0.00000 0.06264 0.06120 0.42859 D14 0.36912 0.03162 0.00000 0.01487 0.01559 0.38471 D15 2.35276 -0.02234 0.00000 -0.00618 -0.00483 2.34793 D16 -1.78766 0.06221 0.00000 0.02758 0.02758 -1.76007 D17 -1.61780 0.08656 0.00000 0.03631 0.03641 -1.58139 D18 0.36584 0.03260 0.00000 0.01527 0.01599 0.38182 D19 2.50861 0.11716 0.00000 0.04902 0.04840 2.55701 D20 0.00750 0.09373 0.00000 0.03929 0.03781 0.04532 D21 -3.11579 0.04097 0.00000 0.01687 0.01537 -3.10042 D22 -2.14479 0.06356 0.00000 0.02934 0.03054 -2.11425 D23 1.01510 0.01081 0.00000 0.00692 0.00810 1.02319 D24 2.13708 0.13367 0.00000 0.05618 0.05649 2.19356 D25 -0.98622 0.08092 0.00000 0.03376 0.03405 -0.95218 D26 -3.12599 -0.02730 0.00000 -0.01160 -0.01158 -3.13757 D27 0.01944 0.04181 0.00000 0.01731 0.01732 0.03676 D28 -0.00340 0.02764 0.00000 0.01174 0.01172 0.00832 D29 -3.14116 0.09674 0.00000 0.04065 0.04063 -3.10053 Item Value Threshold Converged? Maximum Force 0.423613 0.000450 NO RMS Force 0.116364 0.000300 NO Maximum Displacement 1.251354 0.001800 NO RMS Displacement 0.369661 0.001200 NO Predicted change in Energy=-3.210869D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475484 -1.477843 -0.346015 2 6 0 1.125306 -1.293007 -1.472624 3 1 0 0.291720 -2.495238 -0.045009 4 1 0 1.383635 -0.326154 -1.833292 5 1 0 1.447485 -2.121899 -2.074709 6 6 0 -0.038651 -0.457248 0.662975 7 1 0 -1.091098 -0.683345 0.799426 8 1 0 0.489491 -0.736015 1.569573 9 6 0 -0.023185 1.118318 0.686524 10 1 0 -0.933403 1.391763 1.209833 11 1 0 0.818853 1.314933 1.343208 12 6 0 0.050268 2.178119 -0.406996 13 6 0 0.077231 2.039046 -1.713138 14 1 0 0.079698 3.181352 -0.017030 15 1 0 0.134212 2.890297 -2.365390 16 1 0 0.015152 1.089173 -2.189420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313651 0.000000 3 H 1.076786 2.044091 0.000000 4 H 2.088808 1.063777 3.015819 0.000000 5 H 2.085181 1.073950 2.365345 1.813024 0.000000 6 C 1.524470 2.571783 2.182611 2.876010 3.531936 7 H 2.097007 3.232080 2.430682 3.630854 4.095668 8 H 2.054260 3.157446 2.396009 3.542171 4.014875 9 C 2.838109 3.434449 3.700284 3.227246 4.504030 10 H 3.555314 4.317620 4.264309 4.192912 5.366811 11 H 3.281917 3.850218 4.089306 3.619710 4.887653 12 C 3.681111 3.786817 4.693570 3.175464 4.819091 13 C 3.794224 3.501269 4.836155 2.704681 4.395656 14 H 4.687533 4.819952 5.680617 4.159526 5.850585 15 H 4.824416 4.390824 5.866257 3.491382 5.189537 16 H 3.193683 2.724155 4.186048 2.000681 3.517914 6 7 8 9 10 6 C 0.000000 7 H 1.085074 0.000000 8 H 1.085618 1.759024 0.000000 9 C 1.575819 2.097422 2.116876 0.000000 10 H 2.125671 2.121173 2.584856 1.084952 0.000000 11 H 2.082945 2.817221 2.089523 1.085780 1.759003 12 C 2.845682 3.308496 3.548509 1.524585 2.049414 13 C 3.448308 3.884506 4.318230 2.572198 3.159765 14 H 3.703488 4.119860 4.246292 2.182127 2.394617 15 H 4.517404 4.928323 5.362863 3.532544 4.020898 16 H 3.245068 3.646753 4.205513 2.876347 3.542066 11 12 13 14 15 11 H 0.000000 12 C 2.097386 0.000000 13 C 3.227320 1.313802 0.000000 14 H 2.424895 1.076762 2.044908 0.000000 15 H 4.087078 2.085558 1.073922 2.366956 0.000000 16 H 3.629926 2.089036 1.064404 3.016729 1.813612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837192 -0.034672 -0.116945 2 6 0 1.727238 1.227271 0.231034 3 1 0 2.817256 -0.385806 -0.391986 4 1 0 0.807727 1.655333 0.551786 5 1 0 2.576859 1.884159 0.227955 6 6 0 0.780442 -1.132846 -0.153013 7 1 0 0.824106 -1.549967 -1.153758 8 1 0 1.180457 -1.867150 0.539338 9 6 0 -0.766239 -1.133072 0.148616 10 1 0 -1.174963 -1.878709 -0.525246 11 1 0 -0.788365 -1.536739 1.156328 12 6 0 -1.836557 -0.047865 0.115379 13 6 0 -1.743235 1.215688 -0.232184 14 1 0 -2.804132 -0.403868 0.425985 15 1 0 -2.594938 1.869068 -0.200499 16 1 0 -0.837052 1.646657 -0.587226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1605355 2.4183715 1.7195102 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 216.9652284930 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= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.000046 -0.021961 0.004154 Ang= 2.56 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=4723067. 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) = -231.653413697 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004345176 0.013462253 -0.009275729 2 6 0.003130525 -0.000922820 -0.000709181 3 1 -0.003755556 0.001474829 0.003544673 4 1 0.002009787 0.003853444 -0.000882014 5 1 -0.000495338 -0.000714811 0.000639205 6 6 -0.015596410 -0.009489251 -0.007576751 7 1 0.001434743 -0.009930300 0.003833815 8 1 -0.008059458 0.000820466 0.005317653 9 6 0.016589348 0.009760449 0.003094008 10 1 0.003471284 -0.002635036 0.009427451 11 1 -0.003718465 0.011848224 0.002409410 12 6 0.004694932 -0.013932569 -0.011489163 13 6 -0.003723520 0.000906672 -0.002181125 14 1 0.000758852 -0.001704253 0.004858225 15 1 -0.000463641 0.000706941 0.000783112 16 1 -0.000622259 -0.003504238 -0.001793589 ------------------------------------------------------------------- Cartesian Forces: Max 0.016589348 RMS 0.006465908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.037488002 RMS 0.008117951 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= -9.46D-02 DEPred=-3.21D-01 R= 2.95D-01 Trust test= 2.95D-01 RLast= 3.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00648 0.00714 0.01712 0.01750 Eigenvalues --- 0.02320 0.02391 0.03198 0.03199 0.03201 Eigenvalues --- 0.03300 0.05145 0.05211 0.12227 0.12321 Eigenvalues --- 0.14514 0.14782 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.22001 0.22074 Eigenvalues --- 0.22377 0.27262 0.31202 0.31461 0.35332 Eigenvalues --- 0.35333 0.35424 0.35424 0.36368 0.36368 Eigenvalues --- 0.36446 0.36649 0.36806 0.36806 0.62843 Eigenvalues --- 0.62903 2.91496 RFO step: Lambda=-1.32617895D-02 EMin= 2.45631492D-03 Quartic linear search produced a step of -0.18705. Iteration 1 RMS(Cart)= 0.32307501 RMS(Int)= 0.02482745 Iteration 2 RMS(Cart)= 0.04798775 RMS(Int)= 0.00130115 Iteration 3 RMS(Cart)= 0.00102042 RMS(Int)= 0.00122893 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00122893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48244 0.00343 0.00088 0.00508 0.00596 2.48840 R2 2.03483 0.00024 0.00005 0.00055 0.00060 2.03544 R3 2.88083 -0.00529 -0.00550 -0.01724 -0.02274 2.85809 R4 2.01025 0.00429 0.00384 0.01216 0.01601 2.02625 R5 2.02947 0.00004 -0.00020 -0.00006 -0.00026 2.02921 R6 2.05049 0.00116 -0.00011 0.00248 0.00237 2.05286 R7 2.05152 0.00031 -0.00002 0.00067 0.00064 2.05216 R8 2.97787 0.00169 -0.00811 -0.00106 -0.00917 2.96870 R9 2.05026 0.00097 -0.00006 0.00209 0.00203 2.05229 R10 2.05183 0.00072 -0.00008 0.00153 0.00144 2.05327 R11 2.88105 -0.00511 -0.00554 -0.01680 -0.02234 2.85871 R12 2.48273 0.00327 0.00083 0.00485 0.00567 2.48840 R13 2.03478 0.00019 0.00006 0.00046 0.00052 2.03530 R14 2.02942 0.00006 -0.00019 -0.00002 -0.00021 2.02920 R15 2.01143 0.00397 0.00362 0.01130 0.01492 2.02636 A1 2.04553 0.00430 0.00809 0.02617 0.03419 2.07973 A2 2.26563 0.00168 -0.01634 -0.00514 -0.02153 2.24410 A3 1.97140 -0.00600 0.00834 -0.02184 -0.01355 1.95785 A4 2.13979 0.00069 -0.00253 0.00172 -0.00082 2.13896 A5 2.11835 -0.00144 0.00161 -0.00598 -0.00437 2.11398 A6 2.02480 0.00074 0.00097 0.00388 0.00484 2.02964 A7 1.84507 0.00616 0.00276 0.02521 0.03157 1.87664 A8 1.78927 0.01264 0.01363 0.04702 0.05958 1.84885 A9 2.31305 -0.03556 -0.02758 -0.13673 -0.16258 2.15047 A10 1.88950 -0.00800 -0.00178 -0.04874 -0.05236 1.83715 A11 1.78849 0.01772 0.01143 0.08989 0.10286 1.89135 A12 1.81263 0.00802 0.00366 0.02061 0.02348 1.83612 A13 1.82448 0.00671 0.00396 0.00952 0.01207 1.83654 A14 1.76981 0.02032 0.01095 0.10566 0.11887 1.88868 A15 2.32510 -0.03749 -0.02716 -0.14309 -0.16855 2.15655 A16 1.88942 -0.00831 -0.00176 -0.04951 -0.05295 1.83647 A17 1.78358 0.01513 0.01353 0.05407 0.06516 1.84873 A18 1.84477 0.00467 0.00253 0.02093 0.02817 1.87295 A19 2.26592 0.00199 -0.01639 -0.00396 -0.02061 2.24531 A20 1.97058 -0.00619 0.00849 -0.02226 -0.01401 1.95658 A21 2.04668 0.00420 0.00788 0.02606 0.03367 2.08035 A22 2.11881 -0.00143 0.00153 -0.00598 -0.00444 2.11437 A23 2.13900 0.00071 -0.00239 0.00188 -0.00051 2.13849 A24 2.02494 0.00070 0.00094 0.00366 0.00460 2.02954 D1 -3.10213 0.00140 -0.00745 0.03385 0.02657 -3.07557 D2 0.01454 0.00052 -0.00214 0.01484 0.01287 0.02741 D3 -0.00157 0.00052 -0.00326 0.00694 0.00351 0.00194 D4 3.11510 -0.00036 0.00204 -0.01207 -0.01019 3.10491 D5 2.21409 0.00389 -0.01049 0.13466 0.12427 2.33837 D6 -2.09125 0.00241 -0.00543 0.10909 0.10397 -1.98727 D7 0.04586 0.00067 -0.00718 0.08407 0.07612 0.12199 D8 -0.96713 0.00323 -0.00643 0.10957 0.10347 -0.86366 D9 1.01072 0.00175 -0.00138 0.08400 0.08317 1.09389 D10 -3.13536 0.00001 -0.00312 0.05898 0.05533 -3.08003 D11 2.57338 0.00239 -0.00920 0.17027 0.16007 2.73344 D12 -1.74660 0.00297 -0.00538 0.15820 0.15315 -1.59344 D13 0.42859 0.00314 -0.01145 0.19993 0.18508 0.61367 D14 0.38471 0.00238 -0.00292 0.13983 0.13872 0.52343 D15 2.34793 0.00296 0.00090 0.12777 0.13180 2.47973 D16 -1.76007 0.00313 -0.00516 0.16949 0.16373 -1.59634 D17 -1.58139 0.00194 -0.00681 0.15336 0.14681 -1.43458 D18 0.38182 0.00252 -0.00299 0.14129 0.13990 0.52172 D19 2.55701 0.00269 -0.00905 0.18302 0.17183 2.72883 D20 0.04532 0.00022 -0.00707 0.08139 0.07317 0.11849 D21 -3.10042 -0.00135 -0.00288 0.03312 0.02956 -3.07086 D22 -2.11425 0.00324 -0.00571 0.12390 0.11856 -1.99569 D23 1.02319 0.00167 -0.00151 0.07564 0.07495 1.09814 D24 2.19356 0.00468 -0.01057 0.14929 0.13881 2.33238 D25 -0.95218 0.00311 -0.00637 0.10103 0.09521 -0.85697 D26 -3.13757 -0.00125 0.00217 -0.03261 -0.03076 3.11486 D27 0.03676 -0.00048 -0.00324 -0.01572 -0.01928 0.01749 D28 0.00832 0.00040 -0.00219 0.01751 0.01563 0.02395 D29 -3.10053 0.00117 -0.00760 0.03439 0.02711 -3.07342 Item Value Threshold Converged? Maximum Force 0.037488 0.000450 NO RMS Force 0.008118 0.000300 NO Maximum Displacement 0.816433 0.001800 NO RMS Displacement 0.315116 0.001200 NO Predicted change in Energy=-1.705463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408774 -1.306107 -0.435853 2 6 0 1.247170 -0.968214 -1.393401 3 1 0 0.091087 -2.332064 -0.354328 4 1 0 1.644709 0.023017 -1.488981 5 1 0 1.597200 -1.691734 -2.105489 6 6 0 -0.153961 -0.444443 0.672445 7 1 0 -1.222352 -0.634193 0.723860 8 1 0 0.252235 -0.844674 1.596634 9 6 0 0.077951 1.106936 0.758320 10 1 0 -0.744914 1.485605 1.357448 11 1 0 0.969515 1.284616 1.353403 12 6 0 0.158458 2.008841 -0.453515 13 6 0 -0.062811 1.710494 -1.716844 14 1 0 0.390934 3.026123 -0.186869 15 1 0 0.006209 2.458260 -2.484404 16 1 0 -0.358005 0.729791 -2.034509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316806 0.000000 3 H 1.077106 2.067918 0.000000 4 H 2.098378 1.072247 3.040984 0.000000 5 H 2.085365 1.073811 2.396864 1.822830 0.000000 6 C 1.512435 2.550533 2.162735 2.850526 3.512721 7 H 2.111155 3.270000 2.402161 3.680847 4.132007 8 H 2.090079 3.153643 2.458567 3.494695 4.028914 9 C 2.712613 3.209863 3.614537 2.946179 4.282764 10 H 3.512917 4.190083 4.266576 3.993948 5.250991 11 H 3.198080 3.563322 4.094918 3.182243 4.606145 12 C 3.324432 3.306287 4.342560 2.687867 4.300377 13 C 3.311075 2.999357 4.268771 2.411457 3.805501 14 H 4.339416 4.259529 5.369182 3.505152 5.233961 15 H 4.304542 3.804076 5.243246 3.099348 4.460636 16 H 2.699728 2.422979 3.521313 2.192714 3.113141 6 7 8 9 10 6 C 0.000000 7 H 1.086328 0.000000 8 H 1.085959 1.726396 0.000000 9 C 1.570967 2.173363 2.131180 0.000000 10 H 2.131559 2.263388 2.545922 1.086026 0.000000 11 H 2.171531 2.980341 2.259984 1.086545 1.726175 12 C 2.717350 3.206006 3.514890 1.512764 2.090321 13 C 3.218814 3.577587 4.196103 2.551574 3.157073 14 H 3.616650 4.102442 4.264175 2.162086 2.459321 15 H 4.291507 4.622292 5.255928 3.513756 4.033618 16 H 2.957712 3.196271 4.004564 2.851700 3.496617 11 12 13 14 15 11 H 0.000000 12 C 2.108854 0.000000 13 C 3.267030 1.316803 0.000000 14 H 2.395838 1.077037 2.068232 0.000000 15 H 4.127246 2.085586 1.073809 2.397738 0.000000 16 H 3.680773 2.098153 1.072302 3.041024 1.822817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653081 0.038240 -0.174194 2 6 0 1.431186 1.189354 0.425536 3 1 0 2.610331 -0.137085 -0.635811 4 1 0 0.521493 1.399251 0.952903 5 1 0 2.177768 1.961039 0.439234 6 6 0 0.748171 -1.170610 -0.259503 7 1 0 0.750717 -1.508901 -1.291812 8 1 0 1.246935 -1.956399 0.300029 9 6 0 -0.734854 -1.173624 0.258728 10 1 0 -1.228624 -1.967236 -0.294285 11 1 0 -0.732408 -1.505665 1.293292 12 6 0 -1.653150 0.025473 0.172972 13 6 0 -1.444835 1.179683 -0.425673 14 1 0 -2.603827 -0.157543 0.644911 15 1 0 -2.197022 1.946003 -0.431544 16 1 0 -0.542962 1.395432 -0.964104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8618075 2.9760552 2.0442249 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 223.3181098815 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= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000193 0.009483 -0.000046 Ang= -1.09 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=4723884. 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) = -231.670465394 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.005882263 0.003772788 -0.000860678 2 6 0.008317655 -0.003990683 0.004633676 3 1 -0.001732782 0.000082550 -0.002695876 4 1 -0.001003116 -0.004481220 0.000032706 5 1 -0.000277995 -0.001085976 0.000140021 6 6 -0.003189659 0.005524955 -0.000353225 7 1 -0.000512472 0.000947798 -0.002300168 8 1 -0.001691425 -0.000861025 0.002518047 9 6 0.002613981 -0.004982889 0.002174966 10 1 0.000154431 0.000755557 0.003074234 11 1 0.001485750 -0.000856007 -0.001685781 12 6 -0.003685261 -0.004326405 -0.004166243 13 6 -0.010295225 0.004151369 -0.000014723 14 1 0.002662901 0.000033028 -0.001436635 15 1 0.000055650 0.001098597 0.000317822 16 1 0.001215304 0.004217563 0.000621858 ------------------------------------------------------------------- Cartesian Forces: Max 0.010295225 RMS 0.003231476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015172398 RMS 0.005747583 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.71D-02 DEPred=-1.71D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 5.0454D-01 1.9635D+00 Trust test= 1.00D+00 RLast= 6.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00648 0.00994 0.01745 0.01885 Eigenvalues --- 0.02910 0.03000 0.03197 0.03200 0.03203 Eigenvalues --- 0.03923 0.05204 0.05899 0.11017 0.11156 Eigenvalues --- 0.13876 0.14462 0.15941 0.15988 0.16000 Eigenvalues --- 0.16000 0.16021 0.16582 0.20265 0.22005 Eigenvalues --- 0.22113 0.27959 0.31397 0.31464 0.35328 Eigenvalues --- 0.35349 0.35412 0.35439 0.36367 0.36368 Eigenvalues --- 0.36494 0.36649 0.36805 0.36806 0.62903 Eigenvalues --- 0.62913 1.47263 RFO step: Lambda=-1.18901315D-02 EMin= 2.75363802D-03 Quartic linear search produced a step of 0.21927. Iteration 1 RMS(Cart)= 0.22891043 RMS(Int)= 0.02539350 Iteration 2 RMS(Cart)= 0.06266911 RMS(Int)= 0.00086035 Iteration 3 RMS(Cart)= 0.00145457 RMS(Int)= 0.00047994 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00047994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48840 -0.00147 0.00131 -0.00047 0.00084 2.48924 R2 2.03544 0.00023 0.00013 0.00063 0.00076 2.03620 R3 2.85809 0.00649 -0.00499 -0.00303 -0.00802 2.85007 R4 2.02625 -0.00452 0.00351 0.00321 0.00672 2.03297 R5 2.02921 0.00055 -0.00006 0.00038 0.00033 2.02954 R6 2.05286 0.00023 0.00052 -0.00121 -0.00069 2.05217 R7 2.05216 0.00183 0.00014 0.00466 0.00480 2.05696 R8 2.96870 -0.00083 -0.00201 -0.05138 -0.05339 2.91530 R9 2.05229 0.00184 0.00045 0.00373 0.00418 2.05647 R10 2.05327 0.00016 0.00032 -0.00080 -0.00048 2.05279 R11 2.85871 0.00630 -0.00490 -0.00407 -0.00896 2.84975 R12 2.48840 -0.00152 0.00124 -0.00069 0.00055 2.48895 R13 2.03530 0.00025 0.00011 0.00079 0.00090 2.03620 R14 2.02920 0.00054 -0.00005 0.00039 0.00035 2.02955 R15 2.02636 -0.00438 0.00327 0.00279 0.00606 2.03242 A1 2.07973 -0.00798 0.00750 0.00151 0.00898 2.08871 A2 2.24410 0.01299 -0.00472 -0.04558 -0.05032 2.19378 A3 1.95785 -0.00514 -0.00297 0.04393 0.04093 1.99878 A4 2.13896 0.00165 -0.00018 -0.00859 -0.00961 2.12935 A5 2.11398 -0.00183 -0.00096 0.00437 0.00257 2.11655 A6 2.02964 0.00016 0.00106 0.00676 0.00698 2.03662 A7 1.87664 0.00109 0.00692 0.02957 0.03732 1.91396 A8 1.84885 -0.01041 0.01306 -0.00083 0.01129 1.86015 A9 2.15047 0.01517 -0.03565 -0.04254 -0.07785 2.07262 A10 1.83715 0.00160 -0.01148 0.01976 0.00728 1.84443 A11 1.89135 -0.00890 0.02255 -0.00513 0.01810 1.90945 A12 1.83612 -0.00014 0.00515 0.00769 0.01221 1.84833 A13 1.83654 0.00005 0.00265 0.01470 0.01658 1.85312 A14 1.88868 -0.00835 0.02607 -0.01249 0.01441 1.90309 A15 2.15655 0.01388 -0.03696 -0.04237 -0.07899 2.07756 A16 1.83647 0.00142 -0.01161 0.01987 0.00731 1.84378 A17 1.84873 -0.01002 0.01429 -0.00427 0.00888 1.85762 A18 1.87295 0.00155 0.00618 0.03345 0.04061 1.91355 A19 2.24531 0.01277 -0.00452 -0.04717 -0.05177 2.19355 A20 1.95658 -0.00503 -0.00307 0.04612 0.04297 1.99955 A21 2.08035 -0.00786 0.00738 0.00104 0.00835 2.08870 A22 2.11437 -0.00181 -0.00097 0.00398 0.00201 2.11638 A23 2.13849 0.00162 -0.00011 -0.00773 -0.00884 2.12965 A24 2.02954 0.00019 0.00101 0.00689 0.00690 2.03644 D1 -3.07557 0.00176 0.00583 -0.08508 -0.07925 3.12837 D2 0.02741 0.00134 0.00282 -0.00292 -0.00012 0.02728 D3 0.00194 -0.00111 0.00077 -0.08642 -0.08563 -0.08369 D4 3.10491 -0.00153 -0.00223 -0.00426 -0.00650 3.09841 D5 2.33837 0.00720 0.02725 0.02448 0.05141 2.38977 D6 -1.98727 0.00474 0.02280 0.05946 0.08249 -1.90478 D7 0.12199 0.00582 0.01669 0.03865 0.05544 0.17743 D8 -0.86366 0.00435 0.02269 0.02219 0.04455 -0.81911 D9 1.09389 0.00189 0.01824 0.05717 0.07563 1.16952 D10 -3.08003 0.00296 0.01213 0.03635 0.04858 -3.03146 D11 2.73344 0.00922 0.03510 0.20288 0.23769 2.97114 D12 -1.59344 0.00728 0.03358 0.22696 0.26051 -1.33293 D13 0.61367 0.01315 0.04058 0.22569 0.26546 0.87913 D14 0.52343 0.00338 0.03042 0.20238 0.23322 0.75665 D15 2.47973 0.00144 0.02890 0.22646 0.25604 2.73577 D16 -1.59634 0.00731 0.03590 0.22519 0.26098 -1.33536 D17 -1.43458 0.00544 0.03219 0.17849 0.21083 -1.22375 D18 0.52172 0.00350 0.03068 0.20258 0.23364 0.75537 D19 2.72883 0.00937 0.03768 0.20131 0.23859 2.96743 D20 0.11849 0.00574 0.01604 0.03819 0.05437 0.17286 D21 -3.07086 0.00262 0.00648 0.03828 0.04492 -3.02593 D22 -1.99569 0.00498 0.02600 0.05265 0.07884 -1.91686 D23 1.09814 0.00186 0.01644 0.05274 0.06939 1.16753 D24 2.33238 0.00722 0.03044 0.01753 0.04760 2.37998 D25 -0.85697 0.00410 0.02088 0.01762 0.03815 -0.81882 D26 3.11486 -0.00179 -0.00674 -0.00101 -0.00779 3.10706 D27 0.01749 -0.00162 -0.00423 -0.08959 -0.09381 -0.07633 D28 0.02395 0.00140 0.00343 -0.00203 0.00140 0.02535 D29 -3.07342 0.00157 0.00595 -0.09060 -0.08462 3.12514 Item Value Threshold Converged? Maximum Force 0.015172 0.000450 NO RMS Force 0.005748 0.000300 NO Maximum Displacement 0.697500 0.001800 NO RMS Displacement 0.251324 0.001200 NO Predicted change in Energy=-1.041749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404169 -1.245303 -0.483246 2 6 0 1.440496 -0.894889 -1.216988 3 1 0 -0.015281 -2.232138 -0.589302 4 1 0 1.881374 0.084154 -1.150264 5 1 0 1.863838 -1.566279 -1.940493 6 6 0 -0.235189 -0.405891 0.594366 7 1 0 -1.316285 -0.465538 0.510792 8 1 0 0.012923 -0.877411 1.543543 9 6 0 0.187412 1.071319 0.733012 10 1 0 -0.510636 1.521656 1.435994 11 1 0 1.159694 1.117988 1.215208 12 6 0 0.186420 1.950940 -0.491894 13 6 0 -0.319397 1.632893 -1.665663 14 1 0 0.598851 2.934354 -0.337526 15 1 0 -0.309083 2.328434 -2.483939 16 1 0 -0.727107 0.657964 -1.865685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317248 0.000000 3 H 1.077511 2.074008 0.000000 4 H 2.096307 1.075803 3.045847 0.000000 5 H 2.087398 1.073984 2.408354 1.829945 0.000000 6 C 1.508190 2.515560 2.187375 2.786344 3.489688 7 H 2.134503 3.281677 2.454322 3.645036 4.163365 8 H 2.096733 3.107861 2.526878 3.416476 4.004863 9 C 2.625453 3.039522 3.564047 2.718589 4.112779 10 H 3.489471 4.084718 4.293969 3.804846 5.155011 11 H 3.006777 3.169558 3.982483 2.680502 4.202327 12 C 3.203663 3.193307 4.189071 2.605994 4.157283 13 C 3.194631 3.112589 4.023618 2.740003 3.882878 14 H 4.186726 4.018075 5.208953 3.229403 4.942205 15 H 4.157295 3.880207 4.947200 3.407871 4.492851 16 H 2.610239 2.744205 3.238601 2.765005 3.415530 6 7 8 9 10 6 C 0.000000 7 H 1.085961 0.000000 8 H 1.088498 1.732919 0.000000 9 C 1.542713 2.161577 2.117771 0.000000 10 H 2.121237 2.335382 2.457885 1.088237 0.000000 11 H 2.157162 3.022289 2.324759 1.086288 1.732541 12 C 2.629138 3.017095 3.488935 1.508021 2.094499 13 C 3.044907 3.183418 4.087917 2.515127 3.109538 14 H 3.566691 3.993326 4.290837 2.187746 2.524293 15 H 4.118004 4.217719 5.157688 3.489358 4.007168 16 H 2.724999 2.693887 3.811542 2.785756 3.419636 11 12 13 14 15 11 H 0.000000 12 C 2.134307 0.000000 13 C 3.279063 1.317095 0.000000 14 H 2.454529 1.077513 2.073869 0.000000 15 H 4.160069 2.087168 1.073993 2.408023 0.000000 16 H 3.641914 2.096097 1.075511 3.045553 1.829605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577237 0.084079 -0.276588 2 6 0 1.439835 1.073652 0.581903 3 1 0 2.433150 0.060326 -0.930712 4 1 0 0.594457 1.140936 1.243840 5 1 0 2.153351 1.875051 0.627702 6 6 0 0.668443 -1.114092 -0.391118 7 1 0 0.471372 -1.324468 -1.438122 8 1 0 1.232381 -1.968190 -0.020555 9 6 0 -0.661426 -1.114241 0.390809 10 1 0 -1.224974 -1.972574 0.030340 11 1 0 -0.456678 -1.317204 1.438143 12 6 0 -1.578520 0.077283 0.275325 13 6 0 -1.446693 1.067876 -0.582629 14 1 0 -2.430277 0.052572 0.934819 15 1 0 -2.161634 1.868260 -0.623925 16 1 0 -0.604409 1.137945 -1.247739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9575757 2.9845041 2.2523886 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 225.9949009783 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.000206 -0.016603 0.001022 Ang= 1.91 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=4724110. 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) = -231.680782844 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0016 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 0.008435475 0.000766083 0.000028301 2 6 0.001171832 -0.001683632 0.000193524 3 1 -0.000128210 0.000906167 -0.000682271 4 1 -0.000462158 -0.005504006 -0.000287322 5 1 0.000629319 -0.000170692 0.000522501 6 6 -0.003995969 -0.000867446 0.002813869 7 1 -0.000150464 0.000323126 -0.003007083 8 1 -0.002643714 -0.000769559 0.000912856 9 6 0.002035096 0.001374585 0.005073457 10 1 0.001495278 0.000244000 0.002480316 11 1 0.001545777 0.000223964 -0.002618831 12 6 -0.006444863 -0.001419450 -0.004855645 13 6 -0.001200086 0.001970247 -0.000522126 14 1 0.000245038 -0.000857960 -0.000367899 15 1 -0.000998805 0.000222196 0.000154982 16 1 0.000466453 0.005242376 0.000161373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435475 RMS 0.002511524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011508940 RMS 0.004246438 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.03D-02 DEPred=-1.04D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 8.4853D-01 2.3995D+00 Trust test= 9.90D-01 RLast= 8.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00648 0.01344 0.01729 0.01969 Eigenvalues --- 0.02923 0.03200 0.03203 0.03280 0.03382 Eigenvalues --- 0.04067 0.05301 0.06006 0.10320 0.10467 Eigenvalues --- 0.13319 0.13619 0.15914 0.15982 0.16000 Eigenvalues --- 0.16000 0.16018 0.16387 0.20227 0.22007 Eigenvalues --- 0.22049 0.28504 0.31255 0.31461 0.35317 Eigenvalues --- 0.35340 0.35399 0.35432 0.36368 0.36385 Eigenvalues --- 0.36496 0.36649 0.36806 0.36818 0.62903 Eigenvalues --- 0.62908 1.15194 RFO step: Lambda=-3.67102666D-03 EMin= 3.15995312D-03 Quartic linear search produced a step of 0.64588. Iteration 1 RMS(Cart)= 0.12892223 RMS(Int)= 0.03320108 Iteration 2 RMS(Cart)= 0.07717933 RMS(Int)= 0.00105837 Iteration 3 RMS(Cart)= 0.00188352 RMS(Int)= 0.00034332 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00034332 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48924 -0.00114 0.00054 -0.00090 -0.00037 2.48887 R2 2.03620 -0.00071 0.00049 -0.00316 -0.00267 2.03353 R3 2.85007 0.00741 -0.00518 0.01922 0.01404 2.86411 R4 2.03297 -0.00522 0.00434 -0.01156 -0.00722 2.02575 R5 2.02954 0.00000 0.00021 -0.00085 -0.00064 2.02890 R6 2.05217 0.00036 -0.00045 0.00128 0.00083 2.05300 R7 2.05696 0.00053 0.00310 0.00000 0.00310 2.06007 R8 2.91530 0.00588 -0.03448 0.02296 -0.01153 2.90378 R9 2.05647 0.00074 0.00270 0.00094 0.00364 2.06011 R10 2.05279 0.00023 -0.00031 0.00078 0.00047 2.05326 R11 2.84975 0.00742 -0.00579 0.01952 0.01374 2.86348 R12 2.48895 -0.00095 0.00036 -0.00044 -0.00009 2.48886 R13 2.03620 -0.00074 0.00058 -0.00331 -0.00273 2.03348 R14 2.02955 0.00002 0.00022 -0.00078 -0.00055 2.02900 R15 2.03242 -0.00496 0.00392 -0.01094 -0.00702 2.02540 A1 2.08871 -0.00610 0.00580 -0.01057 -0.00480 2.08391 A2 2.19378 0.01148 -0.03250 0.02649 -0.00604 2.18773 A3 1.99878 -0.00545 0.02644 -0.01489 0.01152 2.01030 A4 2.12935 0.00165 -0.00621 0.00582 -0.00097 2.12838 A5 2.11655 -0.00061 0.00166 0.00262 0.00370 2.12026 A6 2.03662 -0.00098 0.00451 -0.00724 -0.00331 2.03331 A7 1.91396 -0.00036 0.02410 0.00082 0.02518 1.93914 A8 1.86015 -0.00689 0.00729 -0.00917 -0.00234 1.85780 A9 2.07262 0.01033 -0.05028 -0.01012 -0.06038 2.01224 A10 1.84443 0.00109 0.00471 -0.00378 0.00022 1.84465 A11 1.90945 -0.00520 0.01169 0.00811 0.02015 1.92960 A12 1.84833 0.00016 0.00789 0.01447 0.02147 1.86980 A13 1.85312 -0.00023 0.01071 0.00706 0.01677 1.86989 A14 1.90309 -0.00428 0.00931 0.01632 0.02607 1.92916 A15 2.07756 0.00922 -0.05102 -0.01490 -0.06590 2.01165 A16 1.84378 0.00096 0.00472 -0.00349 0.00047 1.84424 A17 1.85762 -0.00613 0.00574 -0.00386 0.00126 1.85888 A18 1.91355 -0.00035 0.02623 -0.00065 0.02591 1.93946 A19 2.19355 0.01151 -0.03344 0.02699 -0.00645 2.18709 A20 1.99955 -0.00561 0.02776 -0.01643 0.01132 2.01087 A21 2.08870 -0.00598 0.00539 -0.01030 -0.00491 2.08378 A22 2.11638 -0.00052 0.00130 0.00332 0.00396 2.12034 A23 2.12965 0.00154 -0.00571 0.00527 -0.00109 2.12856 A24 2.03644 -0.00095 0.00446 -0.00704 -0.00324 2.03320 D1 3.12837 0.00189 -0.05119 -0.00257 -0.05374 3.07463 D2 0.02728 0.00002 -0.00008 -0.03889 -0.03898 -0.01170 D3 -0.08369 0.00040 -0.05531 0.01564 -0.03966 -0.12335 D4 3.09841 -0.00147 -0.00420 -0.02068 -0.02490 3.07351 D5 2.38977 0.00399 0.03320 -0.10014 -0.06724 2.32254 D6 -1.90478 0.00148 0.05328 -0.10895 -0.05585 -1.96063 D7 0.17743 0.00291 0.03581 -0.10383 -0.06755 0.10988 D8 -0.81911 0.00251 0.02877 -0.08270 -0.05423 -0.87334 D9 1.16952 0.00000 0.04885 -0.09151 -0.04284 1.12668 D10 -3.03146 0.00142 0.03138 -0.08639 -0.05454 -3.08600 D11 2.97114 0.00592 0.15352 0.12093 0.27434 -3.03771 D12 -1.33293 0.00492 0.16826 0.12804 0.29645 -1.03649 D13 0.87913 0.00815 0.17145 0.13004 0.30147 1.18059 D14 0.75665 0.00257 0.15063 0.12068 0.27133 1.02799 D15 2.73577 0.00158 0.16537 0.12779 0.29344 3.02921 D16 -1.33536 0.00480 0.16856 0.12979 0.29846 -1.03690 D17 -1.22375 0.00364 0.13617 0.11395 0.24986 -0.97388 D18 0.75537 0.00265 0.15091 0.12105 0.27197 1.02734 D19 2.96743 0.00587 0.15410 0.12306 0.27699 -3.03877 D20 0.17286 0.00270 0.03512 -0.09984 -0.06418 0.10868 D21 -3.02593 0.00096 0.02902 -0.09484 -0.06534 -3.09127 D22 -1.91686 0.00190 0.05092 -0.09626 -0.04549 -1.96234 D23 1.16753 0.00016 0.04482 -0.09126 -0.04664 1.12089 D24 2.37998 0.00413 0.03074 -0.08988 -0.05944 2.32053 D25 -0.81882 0.00239 0.02464 -0.08488 -0.06060 -0.87942 D26 3.10706 -0.00178 -0.00503 -0.03370 -0.03871 3.06835 D27 -0.07633 0.00023 -0.06059 0.01173 -0.04881 -0.12514 D28 0.02535 -0.00001 0.00090 -0.03884 -0.03799 -0.01264 D29 3.12514 0.00200 -0.05466 0.00659 -0.04809 3.07705 Item Value Threshold Converged? Maximum Force 0.011509 0.000450 NO RMS Force 0.004246 0.000300 NO Maximum Displacement 0.562234 0.001800 NO RMS Displacement 0.186039 0.001200 NO Predicted change in Energy=-6.100768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442155 -1.248745 -0.483452 2 6 0 1.572137 -0.937975 -1.084447 3 1 0 0.003965 -2.217282 -0.650524 4 1 0 2.012997 0.035095 -0.995434 5 1 0 2.073357 -1.633714 -1.730542 6 6 0 -0.294154 -0.370159 0.508032 7 1 0 -1.353969 -0.319983 0.274487 8 1 0 -0.228451 -0.872213 1.473449 9 6 0 0.285375 1.041118 0.691402 10 1 0 -0.271363 1.514368 1.500435 11 1 0 1.314790 0.988684 1.035085 12 6 0 0.156987 1.954108 -0.511123 13 6 0 -0.498988 1.668803 -1.616977 14 1 0 0.605850 2.925648 -0.399060 15 1 0 -0.606605 2.388290 -2.406653 16 1 0 -0.911886 0.696209 -1.796759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317055 0.000000 3 H 1.076098 2.069801 0.000000 4 H 2.092347 1.071982 3.037824 0.000000 5 H 2.089080 1.073645 2.406112 1.824541 0.000000 6 C 1.515621 2.518223 2.200680 2.783449 3.494696 7 H 2.159429 3.284922 2.509856 3.615971 4.182415 8 H 2.102606 3.128782 2.524775 3.455819 4.017931 9 C 2.578436 2.954015 3.535127 2.615756 4.027086 10 H 3.475587 4.011744 4.315975 3.692684 5.084028 11 H 2.841397 2.875876 3.851981 2.349433 3.886012 12 C 3.215643 3.270397 4.176523 2.713291 4.246402 13 C 3.268442 3.371711 4.035920 3.060292 4.187657 14 H 4.178454 4.041169 5.184132 3.269713 4.971338 15 H 4.245777 4.190368 4.966697 3.793598 4.880148 16 H 2.709437 3.057501 3.262065 3.103890 3.787427 6 7 8 9 10 6 C 0.000000 7 H 1.086402 0.000000 8 H 1.090140 1.734722 0.000000 9 C 1.536613 2.171143 2.129894 0.000000 10 H 2.129982 2.457606 2.387119 1.090163 0.000000 11 H 2.170931 3.068126 2.456968 1.086538 1.734582 12 C 2.577678 2.841067 3.474936 1.515289 2.103145 13 C 2.952116 2.874700 4.010073 2.517504 3.129524 14 H 3.534850 3.850802 4.315796 2.200743 2.523747 15 H 4.025178 3.883531 5.082232 3.494059 4.017644 16 H 2.613579 2.349073 3.690704 2.782686 3.457042 11 12 13 14 15 11 H 0.000000 12 C 2.159470 0.000000 13 C 3.284172 1.317048 0.000000 14 H 2.512210 1.076069 2.069697 0.000000 15 H 4.182848 2.089168 1.073700 2.406082 0.000000 16 H 3.614273 2.092286 1.071795 3.037677 1.824364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566460 0.093976 -0.361746 2 6 0 1.571964 0.979145 0.613487 3 1 0 2.343374 0.122875 -1.105758 4 1 0 0.786243 1.026258 1.341202 5 1 0 2.341128 1.724291 0.690025 6 6 0 0.575819 -1.043759 -0.507674 7 1 0 0.191664 -1.100233 -1.522320 8 1 0 1.138618 -1.964625 -0.353830 9 6 0 -0.578160 -1.043682 0.506974 10 1 0 -1.141518 -1.964178 0.352795 11 1 0 -0.193570 -1.101484 1.521525 12 6 0 -1.566723 0.095517 0.361804 13 6 0 -1.569049 0.981973 -0.612263 14 1 0 -2.347002 0.122523 1.102317 15 1 0 -2.339304 1.725758 -0.691787 16 1 0 -0.781491 1.029794 -1.337666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1522033 2.7702096 2.2974827 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 225.7477601191 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= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 -0.000518 -0.029940 0.001479 Ang= -3.44 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=4723997. 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) = -231.685644171 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.002782133 0.000911822 0.000612338 2 6 -0.002524431 -0.001280314 -0.002312093 3 1 0.000187299 -0.000689132 0.001224231 4 1 0.001921074 -0.002064767 0.001107146 5 1 -0.000374080 0.000134918 -0.000308634 6 6 0.004047983 -0.004530505 0.004472188 7 1 0.001721618 0.001081066 -0.002713433 8 1 -0.001488163 0.000242686 -0.000361323 9 6 -0.005441862 0.004138574 0.001930928 10 1 0.001421011 -0.000195121 0.000329632 11 1 -0.000123942 -0.000963445 -0.003260345 12 6 -0.003055689 -0.000707843 -0.000882841 13 6 0.003194143 0.001584570 -0.000669937 14 1 -0.000683656 0.000613971 0.000958099 15 1 0.000652517 -0.000196471 -0.000117838 16 1 -0.002235956 0.001919990 -0.000008119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005441862 RMS 0.002058891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010782169 RMS 0.003029639 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.86D-03 DEPred=-6.10D-03 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 8.84D-01 DXNew= 1.4270D+00 2.6533D+00 Trust test= 7.97D-01 RLast= 8.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00648 0.01430 0.01719 0.02292 Eigenvalues --- 0.03195 0.03205 0.03260 0.03560 0.03683 Eigenvalues --- 0.04651 0.05361 0.06070 0.09796 0.09954 Eigenvalues --- 0.12940 0.13266 0.15849 0.15983 0.15986 Eigenvalues --- 0.16000 0.16000 0.16379 0.19557 0.21979 Eigenvalues --- 0.22007 0.28550 0.30823 0.31461 0.35335 Eigenvalues --- 0.35350 0.35414 0.35451 0.36368 0.36384 Eigenvalues --- 0.36498 0.36649 0.36806 0.36810 0.62900 Eigenvalues --- 0.62907 0.93226 RFO step: Lambda=-2.34854393D-03 EMin= 4.37859282D-03 Quartic linear search produced a step of 0.07890. Iteration 1 RMS(Cart)= 0.05612525 RMS(Int)= 0.00135766 Iteration 2 RMS(Cart)= 0.00240781 RMS(Int)= 0.00011792 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00011790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48887 -0.00091 -0.00003 -0.00116 -0.00118 2.48769 R2 2.03353 0.00035 -0.00021 0.00093 0.00072 2.03425 R3 2.86411 0.00249 0.00111 0.00437 0.00548 2.86959 R4 2.02575 -0.00099 -0.00057 -0.00059 -0.00116 2.02459 R5 2.02890 -0.00008 -0.00005 -0.00037 -0.00042 2.02848 R6 2.05300 -0.00105 0.00007 -0.00302 -0.00295 2.05005 R7 2.06007 -0.00052 0.00024 -0.00159 -0.00134 2.05872 R8 2.90378 0.00312 -0.00091 0.00589 0.00498 2.90876 R9 2.06011 -0.00057 0.00029 -0.00171 -0.00142 2.05869 R10 2.05326 -0.00110 0.00004 -0.00318 -0.00314 2.05012 R11 2.86348 0.00269 0.00108 0.00501 0.00609 2.86958 R12 2.48886 -0.00085 -0.00001 -0.00107 -0.00108 2.48778 R13 2.03348 0.00037 -0.00022 0.00097 0.00076 2.03423 R14 2.02900 -0.00011 -0.00004 -0.00045 -0.00050 2.02850 R15 2.02540 -0.00088 -0.00055 -0.00040 -0.00095 2.02444 A1 2.08391 -0.00361 -0.00038 -0.00687 -0.00740 2.07651 A2 2.18773 0.00809 -0.00048 0.02144 0.02081 2.20855 A3 2.01030 -0.00448 0.00091 -0.01314 -0.01238 1.99792 A4 2.12838 0.00199 -0.00008 0.00929 0.00915 2.13753 A5 2.12026 -0.00108 0.00029 -0.00440 -0.00417 2.11609 A6 2.03331 -0.00083 -0.00026 -0.00391 -0.00423 2.02908 A7 1.93914 -0.00326 0.00199 -0.02693 -0.02493 1.91421 A8 1.85780 -0.00359 -0.00018 0.01233 0.01183 1.86963 A9 2.01224 0.01056 -0.00476 0.01988 0.01487 2.02711 A10 1.84465 0.00177 0.00002 0.00570 0.00587 1.85051 A11 1.92960 -0.00459 0.00159 -0.01961 -0.01803 1.91157 A12 1.86980 -0.00144 0.00169 0.01088 0.01224 1.88204 A13 1.86989 -0.00146 0.00132 0.01103 0.01202 1.88191 A14 1.92916 -0.00465 0.00206 -0.01973 -0.01765 1.91152 A15 2.01165 0.01078 -0.00520 0.02144 0.01600 2.02766 A16 1.84424 0.00183 0.00004 0.00555 0.00572 1.84996 A17 1.85888 -0.00375 0.00010 0.01101 0.01076 1.86964 A18 1.93946 -0.00332 0.00204 -0.02727 -0.02518 1.91428 A19 2.18709 0.00830 -0.00051 0.02250 0.02180 2.20890 A20 2.01087 -0.00461 0.00089 -0.01343 -0.01273 1.99814 A21 2.08378 -0.00369 -0.00039 -0.00726 -0.00784 2.07595 A22 2.12034 -0.00111 0.00031 -0.00474 -0.00446 2.11588 A23 2.12856 0.00198 -0.00009 0.00931 0.00920 2.13776 A24 2.03320 -0.00081 -0.00026 -0.00394 -0.00422 2.02897 D1 3.07463 0.00228 -0.00424 0.01753 0.01328 3.08791 D2 -0.01170 0.00051 -0.00308 -0.00421 -0.00730 -0.01900 D3 -0.12335 0.00206 -0.00313 0.04946 0.04634 -0.07701 D4 3.07351 0.00029 -0.00196 0.02772 0.02577 3.09927 D5 2.32254 0.00083 -0.00530 -0.09617 -0.10142 2.22112 D6 -1.96063 -0.00072 -0.00441 -0.09603 -0.10055 -2.06118 D7 0.10988 0.00124 -0.00533 -0.06194 -0.06718 0.04269 D8 -0.87334 0.00062 -0.00428 -0.06531 -0.06955 -0.94289 D9 1.12668 -0.00093 -0.00338 -0.06517 -0.06868 1.05800 D10 -3.08600 0.00102 -0.00430 -0.03108 -0.03531 -3.12131 D11 -3.03771 0.00179 0.02164 0.05607 0.07774 -2.95997 D12 -1.03649 0.00077 0.02339 0.05866 0.08198 -0.95450 D13 1.18059 0.00103 0.02378 0.02150 0.04515 1.22574 D14 1.02799 0.00158 0.02141 0.09399 0.11546 1.14345 D15 3.02921 0.00055 0.02315 0.09658 0.11970 -3.13427 D16 -1.03690 0.00081 0.02355 0.05941 0.08287 -0.95403 D17 -0.97388 0.00263 0.01971 0.09125 0.11112 -0.86277 D18 1.02734 0.00160 0.02146 0.09384 0.11536 1.14270 D19 -3.03877 0.00186 0.02185 0.05667 0.07853 -2.96024 D20 0.10868 0.00118 -0.00506 -0.06428 -0.06926 0.03942 D21 -3.09127 0.00109 -0.00515 -0.02793 -0.03302 -3.12429 D22 -1.96234 -0.00079 -0.00359 -0.09861 -0.10231 -2.06465 D23 1.12089 -0.00088 -0.00368 -0.06226 -0.06606 1.05483 D24 2.32053 0.00082 -0.00469 -0.09764 -0.10228 2.21825 D25 -0.87942 0.00073 -0.00478 -0.06128 -0.06604 -0.94545 D26 3.06835 0.00051 -0.00305 0.03496 0.03192 3.10027 D27 -0.12514 0.00207 -0.00385 0.05000 0.04617 -0.07897 D28 -0.01264 0.00061 -0.00300 -0.00266 -0.00568 -0.01832 D29 3.07705 0.00217 -0.00379 0.01238 0.00857 3.08562 Item Value Threshold Converged? Maximum Force 0.010782 0.000450 NO RMS Force 0.003030 0.000300 NO Maximum Displacement 0.165327 0.001800 NO RMS Displacement 0.056928 0.001200 NO Predicted change in Energy=-1.406141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470690 -1.276563 -0.445151 2 6 0 1.570444 -0.973254 -1.102060 3 1 0 0.047038 -2.259124 -0.563037 4 1 0 2.012819 0.001773 -1.063954 5 1 0 2.056827 -1.691010 -1.734910 6 6 0 -0.284515 -0.377268 0.517573 7 1 0 -1.328160 -0.324912 0.226120 8 1 0 -0.268353 -0.864893 1.491646 9 6 0 0.272397 1.046811 0.694025 10 1 0 -0.244994 1.505280 1.536004 11 1 0 1.318065 0.994509 0.978273 12 6 0 0.111027 1.980945 -0.492246 13 6 0 -0.490313 1.706137 -1.630658 14 1 0 0.524662 2.963892 -0.345588 15 1 0 -0.588021 2.446800 -2.401463 16 1 0 -0.877414 0.733132 -1.856657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316428 0.000000 3 H 1.076478 2.065132 0.000000 4 H 2.096478 1.071367 3.037576 0.000000 5 H 2.085923 1.073425 2.394847 1.821437 0.000000 6 C 1.518520 2.533630 2.195228 2.814719 3.504494 7 H 2.142920 3.253661 2.501023 3.596270 4.143670 8 H 2.113490 3.181230 2.503013 3.533546 4.061969 9 C 2.595208 2.998585 3.544037 2.685454 4.071803 10 H 3.489388 4.049485 4.319953 3.757397 5.119915 11 H 2.811040 2.874643 3.818019 2.374636 3.888334 12 C 3.277641 3.350979 4.241142 2.803708 4.337465 13 C 3.350441 3.421297 4.141480 3.080857 4.247281 14 H 4.241966 4.143311 5.249314 3.391874 5.093707 15 H 4.337218 4.247845 5.092036 3.812014 4.955904 16 H 2.801536 3.077852 3.388459 3.084916 3.808025 6 7 8 9 10 6 C 0.000000 7 H 1.084841 0.000000 8 H 1.089430 1.736757 0.000000 9 C 1.539249 2.159245 2.140846 0.000000 10 H 2.140737 2.497728 2.370703 1.089411 0.000000 11 H 2.159232 3.051083 2.497529 1.084875 1.736406 12 C 2.595642 2.811456 3.489777 1.518514 2.113481 13 C 2.999638 2.876591 4.050709 2.533888 3.182495 14 H 3.544455 3.817856 4.320173 2.195366 2.502060 15 H 4.072867 3.890294 5.121113 3.504616 4.062976 16 H 2.687282 2.379199 3.759757 2.815393 3.536427 11 12 13 14 15 11 H 0.000000 12 C 2.142993 0.000000 13 C 3.253178 1.316477 0.000000 14 H 2.502112 1.076470 2.064830 0.000000 15 H 4.143058 2.085857 1.073438 2.394174 0.000000 16 H 3.595173 2.096586 1.071290 3.037340 1.821324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602995 0.069808 -0.339901 2 6 0 1.605349 1.000714 0.590900 3 1 0 2.398351 0.055538 -1.065167 4 1 0 0.817314 1.096746 1.310349 5 1 0 2.391521 1.729386 0.647571 6 6 0 0.585242 -1.045684 -0.500391 7 1 0 0.196267 -1.042325 -1.513094 8 1 0 1.121050 -1.987457 -0.387117 9 6 0 -0.584575 -1.045620 0.500017 10 1 0 -1.119445 -1.988024 0.387749 11 1 0 -0.195535 -1.041496 1.512728 12 6 0 -1.603544 0.068692 0.339096 13 6 0 -1.605633 1.001226 -0.590146 14 1 0 -2.400324 0.052572 1.062744 15 1 0 -2.392497 1.729207 -0.646320 16 1 0 -0.815707 1.101032 -1.306888 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1758365 2.6955608 2.2176709 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 224.4858056282 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= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000839 -0.000434 Ang= 0.11 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=4723881. 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) = -231.687236969 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000449413 0.002007763 0.000564922 2 6 -0.001088069 -0.000798783 -0.000511075 3 1 0.000262895 -0.000615866 0.001350309 4 1 0.000972236 -0.000465581 0.001074128 5 1 -0.000270038 -0.000070815 -0.000432552 6 6 0.001963175 -0.001518082 0.000143302 7 1 -0.000627459 0.000051132 -0.001202519 8 1 -0.000405420 0.000580937 -0.000730970 9 6 -0.001753999 0.001583598 -0.000688947 10 1 0.000687092 -0.000541977 -0.000445233 11 1 0.001154675 -0.000014081 -0.000738923 12 6 -0.000721847 -0.002051693 0.000103061 13 6 0.001422270 0.000774572 0.000102936 14 1 -0.000932220 0.000576511 0.001116359 15 1 0.000400837 0.000097548 -0.000203169 16 1 -0.001513540 0.000404819 0.000498371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051693 RMS 0.000937470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003321180 RMS 0.001066570 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.59D-03 DEPred=-1.41D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 2.4000D+00 1.2127D+00 Trust test= 1.13D+00 RLast= 4.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00648 0.01441 0.01717 0.02319 Eigenvalues --- 0.03176 0.03201 0.03226 0.03375 0.03657 Eigenvalues --- 0.05095 0.05304 0.06360 0.09922 0.10104 Eigenvalues --- 0.12971 0.13316 0.15904 0.15998 0.16000 Eigenvalues --- 0.16000 0.16064 0.16390 0.19401 0.21999 Eigenvalues --- 0.22014 0.28473 0.31448 0.31505 0.35295 Eigenvalues --- 0.35375 0.35394 0.35907 0.36368 0.36385 Eigenvalues --- 0.36473 0.36649 0.36806 0.36831 0.62841 Eigenvalues --- 0.62904 0.82009 RFO step: Lambda=-6.67136541D-04 EMin= 3.53957649D-03 Quartic linear search produced a step of 0.50942. Iteration 1 RMS(Cart)= 0.06033008 RMS(Int)= 0.00133903 Iteration 2 RMS(Cart)= 0.00233098 RMS(Int)= 0.00006910 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00006908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48769 -0.00070 -0.00060 -0.00103 -0.00164 2.48605 R2 2.03425 0.00031 0.00037 0.00104 0.00141 2.03566 R3 2.86959 -0.00117 0.00279 -0.01012 -0.00733 2.86226 R4 2.02459 0.00002 -0.00059 0.00273 0.00214 2.02673 R5 2.02848 0.00018 -0.00021 0.00061 0.00039 2.02887 R6 2.05005 0.00093 -0.00150 0.00421 0.00270 2.05276 R7 2.05872 -0.00092 -0.00068 -0.00346 -0.00414 2.05458 R8 2.90876 0.00028 0.00254 -0.00799 -0.00545 2.90331 R9 2.05869 -0.00090 -0.00072 -0.00343 -0.00415 2.05454 R10 2.05012 0.00092 -0.00160 0.00426 0.00266 2.05278 R11 2.86958 -0.00124 0.00310 -0.01065 -0.00754 2.86203 R12 2.48778 -0.00075 -0.00055 -0.00120 -0.00175 2.48603 R13 2.03423 0.00032 0.00039 0.00109 0.00147 2.03570 R14 2.02850 0.00018 -0.00025 0.00062 0.00036 2.02887 R15 2.02444 0.00007 -0.00049 0.00278 0.00230 2.02674 A1 2.07651 -0.00081 -0.00377 0.00453 0.00069 2.07720 A2 2.20855 0.00266 0.01060 -0.00399 0.00654 2.21509 A3 1.99792 -0.00185 -0.00631 -0.00088 -0.00726 1.99065 A4 2.13753 0.00036 0.00466 -0.00174 0.00283 2.14036 A5 2.11609 -0.00031 -0.00212 0.00047 -0.00175 2.11434 A6 2.02908 -0.00003 -0.00216 0.00161 -0.00065 2.02843 A7 1.91421 -0.00078 -0.01270 0.00250 -0.01022 1.90399 A8 1.86963 -0.00149 0.00602 -0.00105 0.00481 1.87444 A9 2.02711 0.00332 0.00758 -0.00729 0.00014 2.02725 A10 1.85051 0.00055 0.00299 0.00333 0.00643 1.85694 A11 1.91157 -0.00109 -0.00918 0.00734 -0.00188 1.90968 A12 1.88204 -0.00072 0.00624 -0.00429 0.00180 1.88384 A13 1.88191 -0.00067 0.00612 -0.00300 0.00297 1.88488 A14 1.91152 -0.00104 -0.00899 0.00651 -0.00251 1.90901 A15 2.02766 0.00317 0.00815 -0.00810 -0.00010 2.02756 A16 1.84996 0.00055 0.00291 0.00388 0.00689 1.85685 A17 1.86964 -0.00146 0.00548 -0.00117 0.00415 1.87379 A18 1.91428 -0.00075 -0.01283 0.00261 -0.01023 1.90405 A19 2.20890 0.00257 0.01111 -0.00483 0.00618 2.21508 A20 1.99814 -0.00188 -0.00648 -0.00086 -0.00744 1.99070 A21 2.07595 -0.00070 -0.00399 0.00533 0.00125 2.07719 A22 2.11588 -0.00029 -0.00227 0.00066 -0.00172 2.11416 A23 2.13776 0.00032 0.00469 -0.00186 0.00271 2.14046 A24 2.02897 0.00000 -0.00215 0.00182 -0.00045 2.02852 D1 3.08791 0.00156 0.00676 0.03697 0.04373 3.13163 D2 -0.01900 0.00067 -0.00372 0.02474 0.02102 0.00202 D3 -0.07701 0.00102 0.02361 0.01791 0.04153 -0.03548 D4 3.09927 0.00013 0.01313 0.00569 0.01882 3.11809 D5 2.22112 0.00077 -0.05167 -0.03377 -0.08538 2.13573 D6 -2.06118 0.00023 -0.05122 -0.02916 -0.08044 -2.14162 D7 0.04269 0.00034 -0.03422 -0.04019 -0.07439 -0.03169 D8 -0.94289 0.00026 -0.03543 -0.05202 -0.08741 -1.03030 D9 1.05800 -0.00029 -0.03499 -0.04741 -0.08247 0.97553 D10 -3.12131 -0.00018 -0.01799 -0.05844 -0.07641 3.08546 D11 -2.95997 0.00108 0.03960 0.07103 0.11065 -2.84932 D12 -0.95450 0.00082 0.04176 0.07737 0.11909 -0.83541 D13 1.22574 0.00138 0.02300 0.08014 0.10308 1.32882 D14 1.14345 0.00049 0.05882 0.06708 0.12593 1.26938 D15 -3.13427 0.00023 0.06098 0.07342 0.13437 -2.99990 D16 -0.95403 0.00079 0.04222 0.07619 0.11836 -0.83567 D17 -0.86277 0.00079 0.05661 0.06164 0.11834 -0.74442 D18 1.14270 0.00054 0.05877 0.06799 0.12679 1.26948 D19 -2.96024 0.00110 0.04000 0.07076 0.11077 -2.84947 D20 0.03942 0.00036 -0.03528 -0.03727 -0.07253 -0.03311 D21 -3.12429 -0.00017 -0.01682 -0.05620 -0.07301 3.08589 D22 -2.06465 0.00026 -0.05212 -0.02727 -0.07944 -2.14409 D23 1.05483 -0.00027 -0.03365 -0.04620 -0.07992 0.97491 D24 2.21825 0.00077 -0.05210 -0.03251 -0.08457 2.13368 D25 -0.94545 0.00024 -0.03364 -0.05145 -0.08505 -1.03051 D26 3.10027 0.00007 0.01626 0.00248 0.01875 3.11903 D27 -0.07897 0.00112 0.02352 0.02280 0.04633 -0.03265 D28 -0.01832 0.00063 -0.00289 0.02225 0.01935 0.00103 D29 3.08562 0.00168 0.00436 0.04257 0.04693 3.13254 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.172931 0.001800 NO RMS Displacement 0.061156 0.001200 NO Predicted change in Energy=-5.258991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491821 -1.297822 -0.417801 2 6 0 1.585433 -1.009409 -1.089765 3 1 0 0.089099 -2.295099 -0.478346 4 1 0 2.030916 -0.033874 -1.078345 5 1 0 2.076815 -1.748234 -1.694222 6 6 0 -0.287919 -0.371269 0.491948 7 1 0 -1.311315 -0.300875 0.134609 8 1 0 -0.336369 -0.841809 1.470892 9 6 0 0.287806 1.041460 0.674021 10 1 0 -0.177157 1.483076 1.551983 11 1 0 1.349856 0.972581 0.891552 12 6 0 0.079450 2.001373 -0.478771 13 6 0 -0.509193 1.742106 -1.626357 14 1 0 0.448215 2.996487 -0.293774 15 1 0 -0.625056 2.502782 -2.375109 16 1 0 -0.890204 0.770780 -1.874599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315562 0.000000 3 H 1.077224 2.065393 0.000000 4 H 2.098261 1.072499 3.040361 0.000000 5 H 2.084305 1.073633 2.393414 1.822208 0.000000 6 C 1.514641 2.533473 2.187404 2.820754 3.502476 7 H 2.133156 3.223702 2.512727 3.565537 4.113258 8 H 2.112110 3.205991 2.468320 3.571472 4.082035 9 C 2.589582 3.000140 3.535542 2.695471 4.073269 10 H 3.472891 4.037083 4.297410 3.754378 5.104861 11 H 2.757781 2.812365 3.760833 2.314582 3.823288 12 C 3.325425 3.421419 4.296483 2.882697 4.418862 13 C 3.421082 3.499461 4.239682 3.147472 4.344482 14 H 4.296320 4.239583 5.306968 3.507646 5.208260 15 H 4.418491 4.344405 5.208396 3.894921 5.082800 16 H 2.882945 3.148621 3.508300 3.132799 3.896302 6 7 8 9 10 6 C 0.000000 7 H 1.086271 0.000000 8 H 1.087239 1.740339 0.000000 9 C 1.536363 2.156390 2.138060 0.000000 10 H 2.138816 2.545142 2.331741 1.087213 0.000000 11 H 2.155904 3.045732 2.543817 1.086284 1.740270 12 C 2.589727 2.758769 3.472431 1.514522 2.111502 13 C 3.000422 2.813925 4.037257 2.533348 3.206118 14 H 3.535679 3.761921 4.296759 2.187347 2.467452 15 H 4.073554 3.824935 5.105033 3.502281 4.081968 16 H 2.695843 2.315750 3.754929 2.820716 3.571732 11 12 13 14 15 11 H 0.000000 12 C 2.133103 0.000000 13 C 3.223057 1.315550 0.000000 14 H 2.512796 1.077248 2.065400 0.000000 15 H 4.112525 2.084187 1.073630 2.393243 0.000000 16 H 3.565134 2.098314 1.072505 3.040418 1.822263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627221 0.049656 -0.341392 2 6 0 1.652780 0.993732 0.574453 3 1 0 2.437856 -0.015029 -1.047860 4 1 0 0.872698 1.116838 1.300106 5 1 0 2.463291 1.695978 0.625530 6 6 0 0.569909 -1.020876 -0.515149 7 1 0 0.152439 -0.948873 -1.515408 8 1 0 1.070705 -1.984348 -0.460250 9 6 0 -0.569750 -1.020639 0.515185 10 1 0 -1.070953 -1.983960 0.461877 11 1 0 -0.151622 -0.947583 1.515108 12 6 0 -1.627421 0.049312 0.341077 13 6 0 -1.652742 0.993782 -0.574351 14 1 0 -2.437727 -0.015021 1.047991 15 1 0 -2.463251 1.696052 -0.625087 16 1 0 -0.873420 1.116150 -1.300952 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2994743 2.6109530 2.1798019 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 224.0803227640 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000228 -0.005729 0.000058 Ang= 0.66 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=4723737. 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) = -231.687676323 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.000034363 -0.000140079 0.000584527 2 6 0.000815814 -0.000380273 -0.000140305 3 1 -0.000033064 0.000168382 -0.000412040 4 1 -0.000476461 -0.000382977 -0.000304841 5 1 0.000028191 0.000045638 -0.000017969 6 6 0.000370313 -0.000992159 -0.000364695 7 1 -0.000288101 -0.000241051 0.000650755 8 1 -0.000556984 -0.000394587 -0.000011115 9 6 -0.000147827 0.001105419 -0.000497273 10 1 0.000435586 0.000257001 0.000353937 11 1 -0.000086843 0.000274411 0.000706952 12 6 -0.000128817 0.000067061 0.000337982 13 6 -0.000805146 0.000467934 -0.000466848 14 1 0.000216149 -0.000166400 -0.000335536 15 1 -0.000017521 -0.000058380 -0.000052480 16 1 0.000640347 0.000370058 -0.000031049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105419 RMS 0.000422374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172195 RMS 0.000514416 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 Update second derivatives using D2CorX and points 6 7 DE= -4.39D-04 DEPred=-5.26D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.4000D+00 1.3906D+00 Trust test= 8.35D-01 RLast= 4.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00648 0.01426 0.01723 0.02326 Eigenvalues --- 0.03194 0.03199 0.03234 0.03639 0.03721 Eigenvalues --- 0.05298 0.05369 0.06406 0.09915 0.10102 Eigenvalues --- 0.12967 0.13303 0.15906 0.15998 0.16000 Eigenvalues --- 0.16000 0.16064 0.16548 0.19321 0.22002 Eigenvalues --- 0.22024 0.28884 0.31458 0.31868 0.35313 Eigenvalues --- 0.35375 0.35400 0.35876 0.36368 0.36386 Eigenvalues --- 0.36534 0.36649 0.36806 0.36841 0.62902 Eigenvalues --- 0.62950 0.78126 RFO step: Lambda=-9.38000479D-05 EMin= 3.64093448D-03 Quartic linear search produced a step of -0.11215. Iteration 1 RMS(Cart)= 0.01808375 RMS(Int)= 0.00013588 Iteration 2 RMS(Cart)= 0.00019720 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48605 0.00038 0.00018 0.00018 0.00036 2.48641 R2 2.03566 -0.00012 -0.00016 0.00000 -0.00015 2.03550 R3 2.86226 0.00079 0.00082 0.00085 0.00167 2.86393 R4 2.02673 -0.00055 -0.00024 -0.00128 -0.00152 2.02521 R5 2.02887 -0.00001 -0.00004 0.00017 0.00012 2.02900 R6 2.05276 0.00004 -0.00030 0.00106 0.00076 2.05351 R7 2.05458 0.00019 0.00046 -0.00026 0.00021 2.05479 R8 2.90331 0.00217 0.00061 0.00641 0.00703 2.91033 R9 2.05454 0.00020 0.00047 -0.00015 0.00031 2.05485 R10 2.05278 0.00004 -0.00030 0.00102 0.00072 2.05350 R11 2.86203 0.00086 0.00085 0.00097 0.00182 2.86385 R12 2.48603 0.00041 0.00020 0.00018 0.00037 2.48640 R13 2.03570 -0.00014 -0.00016 -0.00003 -0.00019 2.03551 R14 2.02887 0.00000 -0.00004 0.00018 0.00014 2.02900 R15 2.02674 -0.00056 -0.00026 -0.00125 -0.00151 2.02523 A1 2.07720 -0.00077 -0.00008 -0.00341 -0.00349 2.07370 A2 2.21509 0.00116 -0.00073 0.00757 0.00683 2.22192 A3 1.99065 -0.00039 0.00081 -0.00404 -0.00323 1.98743 A4 2.14036 -0.00008 -0.00032 -0.00012 -0.00045 2.13991 A5 2.11434 0.00010 0.00020 -0.00012 0.00006 2.11440 A6 2.02843 -0.00002 0.00007 0.00016 0.00022 2.02865 A7 1.90399 -0.00023 0.00115 0.00067 0.00179 1.90578 A8 1.87444 -0.00060 -0.00054 -0.00326 -0.00380 1.87065 A9 2.02725 0.00129 -0.00002 0.00568 0.00565 2.03291 A10 1.85694 -0.00025 -0.00072 -0.00661 -0.00734 1.84961 A11 1.90968 -0.00034 0.00021 0.00148 0.00168 1.91136 A12 1.88384 0.00001 -0.00020 0.00081 0.00062 1.88445 A13 1.88488 -0.00012 -0.00033 -0.00038 -0.00071 1.88417 A14 1.90901 -0.00025 0.00028 0.00252 0.00278 1.91179 A15 2.02756 0.00124 0.00001 0.00495 0.00495 2.03251 A16 1.85685 -0.00026 -0.00077 -0.00654 -0.00731 1.84954 A17 1.87379 -0.00047 -0.00047 -0.00229 -0.00275 1.87104 A18 1.90405 -0.00027 0.00115 0.00055 0.00167 1.90572 A19 2.21508 0.00116 -0.00069 0.00741 0.00672 2.22179 A20 1.99070 -0.00039 0.00083 -0.00409 -0.00326 1.98744 A21 2.07719 -0.00077 -0.00014 -0.00327 -0.00341 2.07378 A22 2.11416 0.00013 0.00019 0.00009 0.00027 2.11443 A23 2.14046 -0.00011 -0.00030 -0.00030 -0.00061 2.13985 A24 2.02852 -0.00003 0.00005 0.00012 0.00016 2.02868 D1 3.13163 -0.00042 -0.00490 -0.00806 -0.01297 3.11867 D2 0.00202 -0.00006 -0.00236 0.00114 -0.00121 0.00081 D3 -0.03548 -0.00027 -0.00466 -0.00197 -0.00663 -0.04211 D4 3.11809 0.00008 -0.00211 0.00723 0.00512 3.12322 D5 2.13573 0.00029 0.00958 -0.01353 -0.00395 2.13178 D6 -2.14162 -0.00044 0.00902 -0.02266 -0.01364 -2.15525 D7 -0.03169 -0.00003 0.00834 -0.02034 -0.01201 -0.04370 D8 -1.03030 0.00043 0.00980 -0.00769 0.00211 -1.02819 D9 0.97553 -0.00031 0.00925 -0.01683 -0.00758 0.96796 D10 3.08546 0.00010 0.00857 -0.01451 -0.00595 3.07951 D11 -2.84932 0.00030 -0.01241 0.01169 -0.00071 -2.85003 D12 -0.83541 -0.00020 -0.01336 0.00507 -0.00828 -0.84370 D13 1.32882 0.00017 -0.01156 0.01165 0.00009 1.32892 D14 1.26938 -0.00008 -0.01412 0.00527 -0.00886 1.26052 D15 -2.99990 -0.00058 -0.01507 -0.00135 -0.01643 -3.01633 D16 -0.83567 -0.00021 -0.01327 0.00522 -0.00805 -0.84372 D17 -0.74442 0.00039 -0.01327 0.01187 -0.00140 -0.74582 D18 1.26948 -0.00011 -0.01422 0.00525 -0.00897 1.26051 D19 -2.84947 0.00026 -0.01242 0.01182 -0.00059 -2.85006 D20 -0.03311 -0.00005 0.00813 -0.01914 -0.01101 -0.04411 D21 3.08589 0.00003 0.00819 -0.01676 -0.00857 3.07731 D22 -2.14409 -0.00036 0.00891 -0.02017 -0.01126 -2.15534 D23 0.97491 -0.00027 0.00896 -0.01779 -0.00882 0.96609 D24 2.13368 0.00032 0.00948 -0.01157 -0.00209 2.13160 D25 -1.03051 0.00041 0.00954 -0.00920 0.00034 -1.03016 D26 3.11903 0.00007 -0.00210 0.00473 0.00262 3.12165 D27 -0.03265 -0.00037 -0.00520 -0.00535 -0.01055 -0.04319 D28 0.00103 -0.00003 -0.00217 0.00224 0.00007 0.00111 D29 3.13254 -0.00047 -0.00526 -0.00783 -0.01310 3.11945 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.061943 0.001800 NO RMS Displacement 0.018114 0.001200 NO Predicted change in Energy=-5.428782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497170 -1.304454 -0.410706 2 6 0 1.582355 -1.021309 -1.098752 3 1 0 0.097791 -2.303653 -0.459016 4 1 0 2.019447 -0.042878 -1.111124 5 1 0 2.068004 -1.765715 -1.701108 6 6 0 -0.284119 -0.374869 0.496092 7 1 0 -1.311051 -0.314036 0.145994 8 1 0 -0.329239 -0.844714 1.475651 9 6 0 0.283012 1.045628 0.676091 10 1 0 -0.186371 1.485356 1.552852 11 1 0 1.344191 0.987246 0.902665 12 6 0 0.071729 2.007860 -0.475500 13 6 0 -0.502092 1.753628 -1.631911 14 1 0 0.428675 3.005385 -0.281148 15 1 0 -0.616329 2.519666 -2.375533 16 1 0 -0.860974 0.779113 -1.896629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315753 0.000000 3 H 1.077142 2.063395 0.000000 4 H 2.097496 1.071695 3.037945 0.000000 5 H 2.084567 1.073698 2.390379 1.821704 0.000000 6 C 1.515526 2.538727 2.185930 2.828388 3.506368 7 H 2.135534 3.228223 2.511861 3.570167 4.115479 8 H 2.110132 3.211375 2.460446 3.584784 4.084950 9 C 2.598052 3.018375 3.541250 2.719226 4.091567 10 H 3.479342 4.054968 4.299412 3.781256 5.122492 11 H 2.773856 2.845468 3.773288 2.360609 3.857763 12 C 3.340152 3.441845 4.311622 2.898819 4.441519 13 C 3.441181 3.511332 4.265802 3.139556 4.358434 14 H 4.312330 4.267754 5.322312 3.537135 5.240905 15 H 4.441207 4.359230 5.239027 3.887503 5.101469 16 H 2.897200 3.138149 3.534035 3.096694 3.885008 6 7 8 9 10 6 C 0.000000 7 H 1.086673 0.000000 8 H 1.087349 1.735961 0.000000 9 C 1.540081 2.161186 2.141855 0.000000 10 H 2.141666 2.545971 2.335722 1.087378 0.000000 11 H 2.161493 3.052244 2.546520 1.086667 1.735936 12 C 2.597694 2.773001 3.479216 1.515484 2.110411 13 C 3.017683 2.844398 4.054406 2.538607 3.211599 14 H 3.540946 3.771957 4.299308 2.185903 2.460148 15 H 4.090834 3.856243 5.121826 3.506281 4.084956 16 H 2.718372 2.360054 3.780454 2.828183 3.585078 11 12 13 14 15 11 H 0.000000 12 C 2.135451 0.000000 13 C 3.228030 1.315747 0.000000 14 H 2.512462 1.077145 2.063440 0.000000 15 H 4.115644 2.084585 1.073703 2.390482 0.000000 16 H 3.569610 2.097465 1.071705 3.037970 1.821737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636423 0.044096 -0.333344 2 6 0 1.661347 1.000946 0.569441 3 1 0 2.452357 -0.031412 -1.032476 4 1 0 0.872590 1.144665 1.280594 5 1 0 2.475531 1.699339 0.616122 6 6 0 0.575676 -1.023634 -0.511081 7 1 0 0.168886 -0.959180 -1.516678 8 1 0 1.076559 -1.986942 -0.452068 9 6 0 -0.576469 -1.023736 0.510882 10 1 0 -1.077474 -1.986966 0.451114 11 1 0 -0.170091 -0.959985 1.516684 12 6 0 -1.636531 0.044637 0.333283 13 6 0 -1.660329 1.002036 -0.568942 14 1 0 -2.453751 -0.031933 1.030800 15 1 0 -2.474750 1.700092 -0.616639 16 1 0 -0.870561 1.146256 -1.278885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2914348 2.5941865 2.1559849 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 223.6237275356 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= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 0.000853 0.000139 Ang= -0.10 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=4723737. 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) = -231.687700653 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000562662 -0.000036068 0.000037528 2 6 -0.000199797 0.000189580 -0.000351847 3 1 0.000008455 -0.000072222 0.000000058 4 1 0.000132549 0.000234528 0.000254923 5 1 0.000063077 -0.000010477 0.000222380 6 6 0.000834880 -0.000125470 -0.000119458 7 1 0.000200252 0.000243827 -0.000176478 8 1 -0.000019760 0.000044231 0.000282088 9 6 -0.000582370 0.000059803 -0.000540987 10 1 -0.000121805 -0.000013972 0.000198884 11 1 -0.000071959 -0.000277623 -0.000250641 12 6 0.000301166 0.000117185 0.000413631 13 6 0.000344582 -0.000177625 -0.000219054 14 1 0.000039515 0.000058729 -0.000034482 15 1 -0.000130133 -0.000007860 0.000146623 16 1 -0.000235991 -0.000226567 0.000136832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834880 RMS 0.000255534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895656 RMS 0.000269293 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 6 7 8 DE= -2.43D-05 DEPred=-5.43D-05 R= 4.48D-01 Trust test= 4.48D-01 RLast= 4.84D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00367 0.00648 0.01497 0.01726 0.02545 Eigenvalues --- 0.03193 0.03201 0.03248 0.03624 0.04315 Eigenvalues --- 0.05284 0.05327 0.06720 0.09978 0.10276 Eigenvalues --- 0.13002 0.13358 0.15901 0.15999 0.16000 Eigenvalues --- 0.16000 0.16059 0.16532 0.20282 0.22001 Eigenvalues --- 0.22016 0.29003 0.31460 0.32427 0.35342 Eigenvalues --- 0.35376 0.35409 0.35950 0.36368 0.36385 Eigenvalues --- 0.36649 0.36673 0.36806 0.36845 0.62899 Eigenvalues --- 0.62913 0.80763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.93649147D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64898 0.35102 Iteration 1 RMS(Cart)= 0.00828809 RMS(Int)= 0.00003194 Iteration 2 RMS(Cart)= 0.00004736 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48641 0.00002 -0.00013 0.00026 0.00013 2.48654 R2 2.03550 0.00006 0.00005 -0.00003 0.00003 2.03553 R3 2.86393 -0.00057 -0.00059 -0.00045 -0.00103 2.86290 R4 2.02521 0.00027 0.00053 -0.00001 0.00052 2.02573 R5 2.02900 -0.00009 -0.00004 -0.00016 -0.00020 2.02879 R6 2.05351 -0.00012 -0.00027 -0.00010 -0.00036 2.05315 R7 2.05479 0.00024 -0.00007 0.00055 0.00048 2.05527 R8 2.91033 -0.00062 -0.00247 0.00136 -0.00111 2.90922 R9 2.05485 0.00021 -0.00011 0.00052 0.00041 2.05526 R10 2.05350 -0.00011 -0.00025 -0.00007 -0.00033 2.05318 R11 2.86385 -0.00053 -0.00064 -0.00029 -0.00093 2.86292 R12 2.48640 0.00003 -0.00013 0.00028 0.00015 2.48655 R13 2.03551 0.00006 0.00007 -0.00005 0.00002 2.03553 R14 2.02900 -0.00009 -0.00005 -0.00016 -0.00021 2.02880 R15 2.02523 0.00025 0.00053 -0.00005 0.00048 2.02571 A1 2.07370 0.00042 0.00123 0.00007 0.00130 2.07500 A2 2.22192 -0.00090 -0.00240 -0.00132 -0.00372 2.21820 A3 1.98743 0.00047 0.00113 0.00126 0.00239 1.98982 A4 2.13991 -0.00017 0.00016 -0.00104 -0.00088 2.13903 A5 2.11440 0.00006 -0.00002 0.00065 0.00062 2.11503 A6 2.02865 0.00011 -0.00008 0.00045 0.00037 2.02902 A7 1.90578 0.00018 -0.00063 -0.00005 -0.00067 1.90510 A8 1.87065 0.00027 0.00133 0.00116 0.00249 1.87314 A9 2.03291 -0.00046 -0.00198 0.00069 -0.00129 2.03161 A10 1.84961 0.00005 0.00257 -0.00160 0.00098 1.85058 A11 1.91136 -0.00011 -0.00059 -0.00160 -0.00218 1.90918 A12 1.88445 0.00010 -0.00022 0.00126 0.00104 1.88549 A13 1.88417 0.00013 0.00025 0.00102 0.00127 1.88544 A14 1.91179 -0.00018 -0.00098 -0.00171 -0.00269 1.90911 A15 2.03251 -0.00036 -0.00174 0.00091 -0.00082 2.03169 A16 1.84954 0.00007 0.00257 -0.00155 0.00102 1.85056 A17 1.87104 0.00019 0.00096 0.00117 0.00214 1.87318 A18 1.90572 0.00019 -0.00059 0.00000 -0.00059 1.90513 A19 2.22179 -0.00085 -0.00236 -0.00123 -0.00358 2.21821 A20 1.98744 0.00046 0.00114 0.00126 0.00240 1.98984 A21 2.07378 0.00039 0.00120 -0.00001 0.00119 2.07497 A22 2.11443 0.00005 -0.00010 0.00069 0.00059 2.11503 A23 2.13985 -0.00015 0.00022 -0.00105 -0.00084 2.13902 A24 2.02868 0.00011 -0.00006 0.00039 0.00034 2.02902 D1 3.11867 0.00022 0.00455 -0.00093 0.00362 3.12229 D2 0.00081 -0.00015 0.00043 -0.00371 -0.00329 -0.00248 D3 -0.04211 0.00015 0.00233 -0.00032 0.00201 -0.04010 D4 3.12322 -0.00022 -0.00180 -0.00310 -0.00490 3.11832 D5 2.13178 -0.00013 0.00139 0.00212 0.00351 2.13529 D6 -2.15525 0.00017 0.00479 0.00083 0.00562 -2.14964 D7 -0.04370 0.00021 0.00421 0.00380 0.00802 -0.03568 D8 -1.02819 -0.00020 -0.00074 0.00270 0.00196 -1.02623 D9 0.96796 0.00009 0.00266 0.00141 0.00407 0.97203 D10 3.07951 0.00014 0.00209 0.00438 0.00647 3.08598 D11 -2.85003 -0.00007 0.00025 -0.00121 -0.00096 -2.85099 D12 -0.84370 -0.00001 0.00291 -0.00338 -0.00047 -0.84417 D13 1.32892 -0.00018 -0.00003 -0.00413 -0.00416 1.32475 D14 1.26052 0.00012 0.00311 -0.00032 0.00279 1.26331 D15 -3.01633 0.00019 0.00577 -0.00249 0.00328 -3.01305 D16 -0.84372 0.00001 0.00283 -0.00324 -0.00041 -0.84413 D17 -0.74582 0.00006 0.00049 0.00173 0.00222 -0.74360 D18 1.26051 0.00012 0.00315 -0.00045 0.00270 1.26322 D19 -2.85006 -0.00005 0.00021 -0.00120 -0.00099 -2.85105 D20 -0.04411 0.00021 0.00386 0.00385 0.00771 -0.03640 D21 3.07731 0.00018 0.00301 0.00524 0.00825 3.08556 D22 -2.15534 0.00013 0.00395 0.00102 0.00497 -2.15037 D23 0.96609 0.00011 0.00310 0.00241 0.00551 0.97160 D24 2.13160 -0.00015 0.00073 0.00222 0.00296 2.13455 D25 -1.03016 -0.00017 -0.00012 0.00362 0.00350 -1.02667 D26 3.12165 -0.00016 -0.00092 -0.00195 -0.00287 3.11878 D27 -0.04319 0.00017 0.00370 -0.00063 0.00308 -0.04012 D28 0.00111 -0.00014 -0.00003 -0.00342 -0.00344 -0.00234 D29 3.11945 0.00019 0.00460 -0.00209 0.00250 3.12195 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.028076 0.001800 NO RMS Displacement 0.008285 0.001200 NO Predicted change in Energy=-1.423078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494329 -1.302097 -0.414434 2 6 0 1.583068 -1.015706 -1.095620 3 1 0 0.092903 -2.300092 -0.470403 4 1 0 2.022679 -0.038023 -1.096267 5 1 0 2.072671 -1.756959 -1.698471 6 6 0 -0.284954 -0.374360 0.495064 7 1 0 -1.311005 -0.309609 0.143682 8 1 0 -0.332006 -0.845120 1.474376 9 6 0 0.284013 1.044731 0.675352 10 1 0 -0.183064 1.485641 1.553019 11 1 0 1.345199 0.981932 0.899876 12 6 0 0.075756 2.005619 -0.477266 13 6 0 -0.504655 1.748526 -1.629840 14 1 0 0.440232 3.001581 -0.288903 15 1 0 -0.620330 2.511380 -2.376349 16 1 0 -0.872638 0.774809 -1.885898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315822 0.000000 3 H 1.077157 2.064252 0.000000 4 H 2.097292 1.071970 3.038535 0.000000 5 H 2.084902 1.073591 2.392201 1.822057 0.000000 6 C 1.514980 2.535962 2.187086 2.823229 3.504507 7 H 2.134421 3.226468 2.511987 3.567166 4.115533 8 H 2.111696 3.209593 2.465696 3.578289 4.084224 9 C 2.596048 3.011525 3.540779 2.708126 4.084581 10 H 3.478680 4.048610 4.301414 3.769028 5.116149 11 H 2.769148 2.833574 3.770622 2.341768 3.844756 12 C 3.334687 3.432601 4.305750 2.889661 4.431253 13 C 3.432416 3.504990 4.253548 3.140680 4.351522 14 H 4.305849 4.253876 5.316137 3.520677 5.224505 15 H 4.431048 4.351501 5.224135 3.888902 5.092199 16 H 2.889177 3.140219 3.520072 3.109192 3.888422 6 7 8 9 10 6 C 0.000000 7 H 1.086482 0.000000 8 H 1.087603 1.736651 0.000000 9 C 1.539495 2.158933 2.142301 0.000000 10 H 2.142254 2.545860 2.336838 1.087595 0.000000 11 H 2.158888 3.048824 2.545817 1.086495 1.736637 12 C 2.596120 2.769289 3.478777 1.514994 2.111734 13 C 3.011666 2.833990 4.048822 2.535989 3.209847 14 H 3.540830 3.770668 4.301466 2.187112 2.465613 15 H 4.084726 3.845200 5.116376 3.504537 4.084516 16 H 2.708310 2.342504 3.769336 2.823243 3.578679 11 12 13 14 15 11 H 0.000000 12 C 2.134465 0.000000 13 C 3.226313 1.315827 0.000000 14 H 2.512199 1.077156 2.064236 0.000000 15 H 4.115358 2.084909 1.073593 2.392179 0.000000 16 H 3.566825 2.097281 1.071961 3.038509 1.822054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632964 0.047061 -0.336576 2 6 0 1.656520 0.998482 0.572066 3 1 0 2.446346 -0.021552 -1.039406 4 1 0 0.870317 1.131529 1.288518 5 1 0 2.468796 1.698646 0.622835 6 6 0 0.574972 -1.023034 -0.511830 7 1 0 0.164316 -0.957333 -1.515567 8 1 0 1.076324 -1.986510 -0.454910 9 6 0 -0.574907 -1.022999 0.511803 10 1 0 -1.076044 -1.986590 0.455103 11 1 0 -0.164180 -0.957051 1.515509 12 6 0 -1.633111 0.046881 0.336398 13 6 0 -1.656513 0.998597 -0.571948 14 1 0 -2.446661 -0.021974 1.039006 15 1 0 -2.468754 1.698813 -0.622596 16 1 0 -0.870013 1.132090 -1.287977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2921105 2.6014805 2.1655705 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 223.7921183281 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 -0.000085 -0.000130 Ang= 0.02 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=4723737. 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) = -231.687714583 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000007246 0.000068017 0.000035961 2 6 0.000121399 -0.000045668 0.000051966 3 1 -0.000008977 0.000021000 0.000005733 4 1 -0.000009479 -0.000028021 0.000001540 5 1 -0.000045529 0.000010893 -0.000021131 6 6 0.000017436 -0.000023076 -0.000117057 7 1 -0.000060166 0.000005891 0.000011835 8 1 0.000038826 0.000059208 0.000030987 9 6 0.000036125 0.000027109 -0.000087056 10 1 -0.000050430 -0.000051620 0.000006573 11 1 0.000038388 0.000004239 0.000036743 12 6 0.000001484 -0.000083853 0.000022615 13 6 -0.000099299 0.000038319 -0.000020543 14 1 0.000000285 -0.000020244 0.000017099 15 1 0.000035229 -0.000006808 0.000013224 16 1 -0.000008047 0.000024615 0.000011512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121399 RMS 0.000044217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117814 RMS 0.000042828 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.39D-05 DEPred=-1.42D-05 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 2.4000D+00 7.2928D-02 Trust test= 9.79D-01 RLast= 2.43D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00372 0.00648 0.01461 0.01727 0.02493 Eigenvalues --- 0.03195 0.03203 0.03285 0.03636 0.04831 Eigenvalues --- 0.05285 0.05313 0.06507 0.09965 0.10158 Eigenvalues --- 0.12969 0.13342 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16535 0.21145 0.22002 Eigenvalues --- 0.22021 0.29001 0.31463 0.31943 0.35217 Eigenvalues --- 0.35375 0.35386 0.36131 0.36368 0.36387 Eigenvalues --- 0.36649 0.36724 0.36806 0.36828 0.62863 Eigenvalues --- 0.62906 0.82311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.54633682D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86356 0.07986 0.05658 Iteration 1 RMS(Cart)= 0.00073212 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48654 0.00002 -0.00004 0.00008 0.00004 2.48659 R2 2.03553 -0.00002 0.00000 -0.00005 -0.00005 2.03548 R3 2.86290 -0.00003 0.00005 -0.00014 -0.00009 2.86280 R4 2.02573 -0.00003 0.00002 -0.00006 -0.00004 2.02569 R5 2.02879 -0.00002 0.00002 -0.00007 -0.00005 2.02874 R6 2.05315 0.00005 0.00001 0.00008 0.00008 2.05324 R7 2.05527 0.00000 -0.00008 0.00012 0.00004 2.05531 R8 2.90922 -0.00008 -0.00025 -0.00019 -0.00044 2.90879 R9 2.05526 0.00001 -0.00007 0.00013 0.00005 2.05531 R10 2.05318 0.00004 0.00000 0.00006 0.00006 2.05324 R11 2.86292 -0.00005 0.00002 -0.00016 -0.00014 2.86278 R12 2.48655 0.00002 -0.00004 0.00008 0.00004 2.48659 R13 2.03553 -0.00002 0.00001 -0.00005 -0.00005 2.03548 R14 2.02880 -0.00002 0.00002 -0.00008 -0.00006 2.02874 R15 2.02571 -0.00002 0.00002 -0.00005 -0.00003 2.02568 A1 2.07500 -0.00004 0.00002 -0.00006 -0.00004 2.07497 A2 2.21820 0.00012 0.00012 -0.00004 0.00008 2.21827 A3 1.98982 -0.00007 -0.00014 0.00011 -0.00004 1.98978 A4 2.13903 0.00001 0.00015 -0.00013 0.00001 2.13904 A5 2.11503 -0.00003 -0.00009 0.00000 -0.00009 2.11493 A6 2.02902 0.00001 -0.00006 0.00012 0.00006 2.02908 A7 1.90510 0.00002 -0.00001 0.00050 0.00049 1.90560 A8 1.87314 -0.00003 -0.00012 0.00020 0.00008 1.87321 A9 2.03161 0.00009 -0.00014 -0.00010 -0.00024 2.03138 A10 1.85058 0.00002 0.00028 -0.00013 0.00015 1.85073 A11 1.90918 -0.00004 0.00020 -0.00016 0.00005 1.90923 A12 1.88549 -0.00007 -0.00018 -0.00033 -0.00051 1.88498 A13 1.88544 -0.00006 -0.00013 -0.00029 -0.00043 1.88502 A14 1.90911 -0.00002 0.00021 -0.00010 0.00011 1.90921 A15 2.03169 0.00006 -0.00017 -0.00016 -0.00033 2.03136 A16 1.85056 0.00002 0.00027 -0.00012 0.00016 1.85072 A17 1.87318 -0.00002 -0.00014 0.00018 0.00005 1.87323 A18 1.90513 0.00002 -0.00001 0.00048 0.00046 1.90560 A19 2.21821 0.00011 0.00011 -0.00006 0.00005 2.21826 A20 1.98984 -0.00008 -0.00014 0.00010 -0.00005 1.98979 A21 2.07497 -0.00003 0.00003 -0.00003 0.00000 2.07497 A22 2.11503 -0.00003 -0.00010 0.00000 -0.00010 2.11493 A23 2.13902 0.00001 0.00015 -0.00013 0.00002 2.13904 A24 2.02902 0.00001 -0.00006 0.00012 0.00007 2.02909 D1 3.12229 0.00001 0.00024 -0.00092 -0.00068 3.12160 D2 -0.00248 0.00005 0.00052 0.00015 0.00067 -0.00181 D3 -0.04010 -0.00001 0.00010 -0.00052 -0.00042 -0.04052 D4 3.11832 0.00003 0.00038 0.00055 0.00093 3.11925 D5 2.13529 0.00004 -0.00025 0.00097 0.00071 2.13600 D6 -2.14964 0.00006 0.00001 0.00117 0.00117 -2.14846 D7 -0.03568 0.00001 -0.00041 0.00083 0.00041 -0.03527 D8 -1.02623 0.00003 -0.00039 0.00135 0.00096 -1.02527 D9 0.97203 0.00005 -0.00013 0.00155 0.00143 0.97345 D10 3.08598 0.00000 -0.00055 0.00121 0.00067 3.08665 D11 -2.85099 0.00005 0.00017 -0.00031 -0.00014 -2.85112 D12 -0.84417 0.00003 0.00053 -0.00065 -0.00012 -0.84429 D13 1.32475 0.00008 0.00056 -0.00022 0.00035 1.32510 D14 1.26331 -0.00001 0.00012 -0.00078 -0.00066 1.26265 D15 -3.01305 -0.00003 0.00048 -0.00113 -0.00065 -3.01370 D16 -0.84413 0.00002 0.00051 -0.00069 -0.00018 -0.84431 D17 -0.74360 0.00002 -0.00022 -0.00036 -0.00059 -0.74419 D18 1.26322 0.00000 0.00014 -0.00071 -0.00057 1.26264 D19 -2.85105 0.00006 0.00017 -0.00027 -0.00010 -2.85115 D20 -0.03640 0.00002 -0.00043 0.00126 0.00083 -0.03557 D21 3.08556 -0.00001 -0.00064 0.00141 0.00077 3.08633 D22 -2.15037 0.00007 -0.00004 0.00160 0.00156 -2.14881 D23 0.97160 0.00004 -0.00025 0.00175 0.00150 0.97310 D24 2.13455 0.00005 -0.00029 0.00140 0.00112 2.13567 D25 -1.02667 0.00003 -0.00050 0.00155 0.00106 -1.02561 D26 3.11878 0.00001 0.00024 0.00017 0.00042 3.11920 D27 -0.04012 0.00000 0.00018 -0.00046 -0.00028 -0.04040 D28 -0.00234 0.00004 0.00047 0.00001 0.00048 -0.00186 D29 3.12195 0.00003 0.00040 -0.00062 -0.00022 3.12173 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002767 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-3.686481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494467 -1.301805 -0.414546 2 6 0 1.583746 -1.015637 -1.095008 3 1 0 0.092567 -2.299538 -0.471283 4 1 0 2.023542 -0.038063 -1.095395 5 1 0 2.072847 -1.756718 -1.698429 6 6 0 -0.285031 -0.374152 0.494772 7 1 0 -1.311182 -0.309148 0.143590 8 1 0 -0.331860 -0.844629 1.474255 9 6 0 0.284201 1.044561 0.675218 10 1 0 -0.183364 1.485266 1.552762 11 1 0 1.345317 0.981569 0.900182 12 6 0 0.075912 2.005264 -0.477450 13 6 0 -0.505442 1.748365 -1.629614 14 1 0 0.441206 3.000982 -0.289514 15 1 0 -0.620626 2.511101 -2.376277 16 1 0 -0.874102 0.774836 -1.885347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315846 0.000000 3 H 1.077132 2.064231 0.000000 4 H 2.097301 1.071948 3.038495 0.000000 5 H 2.084846 1.073563 2.392080 1.822048 0.000000 6 C 1.514930 2.535987 2.186996 2.823312 3.504455 7 H 2.134771 3.227051 2.512017 3.567765 4.115840 8 H 2.111728 3.209346 2.466175 3.577928 4.084170 9 C 2.595618 3.011135 3.540365 2.707850 4.084192 10 H 3.478149 4.048195 4.300888 3.768780 5.115779 11 H 2.768800 2.833101 3.770406 2.341359 3.844515 12 C 3.334044 3.432315 4.304839 2.889689 4.430694 13 C 3.432163 3.505741 4.252631 3.142049 4.351772 14 H 4.304933 4.252934 5.315082 3.519805 5.223314 15 H 4.430583 4.351871 5.223016 3.889796 5.092008 16 H 2.889407 3.141886 3.519347 3.111458 3.889501 6 7 8 9 10 6 C 0.000000 7 H 1.086527 0.000000 8 H 1.087625 1.736802 0.000000 9 C 1.539264 2.158797 2.141735 0.000000 10 H 2.141756 2.545125 2.335942 1.087622 0.000000 11 H 2.158790 3.048831 2.545090 1.086529 1.736790 12 C 2.595596 2.768795 3.478121 1.514919 2.111725 13 C 3.011092 2.833166 4.048179 2.535967 3.209435 14 H 3.540347 3.770332 4.300841 2.186994 2.466063 15 H 4.084143 3.844528 5.115750 3.504436 4.084223 16 H 2.707793 2.341505 3.768769 2.823280 3.578048 11 12 13 14 15 11 H 0.000000 12 C 2.134763 0.000000 13 C 3.226942 1.315846 0.000000 14 H 2.512135 1.077131 2.064233 0.000000 15 H 4.115772 2.084845 1.073563 2.392080 0.000000 16 H 3.567595 2.097297 1.071946 3.038493 1.822053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632588 0.047153 -0.336965 2 6 0 1.656916 0.998040 0.572250 3 1 0 2.445278 -0.020886 -1.040613 4 1 0 0.871139 1.130927 1.289165 5 1 0 2.468868 1.698596 0.622178 6 6 0 0.574501 -1.022797 -0.512105 7 1 0 0.163252 -0.957324 -1.515662 8 1 0 1.075657 -1.986389 -0.454992 9 6 0 -0.574580 -1.022787 0.512076 10 1 0 -1.075736 -1.986379 0.455028 11 1 0 -0.163318 -0.957273 1.515628 12 6 0 -1.632647 0.047160 0.336900 13 6 0 -1.656778 0.998209 -0.572151 14 1 0 -2.445503 -0.021026 1.040340 15 1 0 -2.468756 1.698728 -0.622174 16 1 0 -0.870883 1.131168 -1.288922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2925196 2.6014806 2.1661595 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 223.8026433752 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000123 0.000019 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687714983 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000038257 0.000042618 -0.000006937 2 6 0.000009140 -0.000023428 0.000002707 3 1 -0.000003654 -0.000004466 0.000006648 4 1 0.000017566 -0.000022471 0.000023401 5 1 -0.000001604 -0.000010766 0.000006000 6 6 0.000067036 -0.000086228 -0.000022090 7 1 -0.000007181 -0.000031521 0.000004328 8 1 0.000002725 0.000007066 -0.000000295 9 6 -0.000039428 0.000084204 -0.000052341 10 1 -0.000005792 -0.000009256 -0.000001273 11 1 0.000003554 0.000032297 0.000008816 12 6 0.000034751 -0.000040873 0.000007618 13 6 -0.000021341 0.000029763 0.000004411 14 1 0.000003180 0.000003578 0.000006295 15 1 0.000001660 0.000009037 0.000004131 16 1 -0.000022354 0.000020446 0.000008583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086228 RMS 0.000027835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152862 RMS 0.000043351 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.99D-07 DEPred=-3.69D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.41D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00340 0.00646 0.01455 0.01730 0.02304 Eigenvalues --- 0.03196 0.03212 0.03335 0.03638 0.04994 Eigenvalues --- 0.05249 0.05295 0.05908 0.09961 0.10826 Eigenvalues --- 0.13143 0.13478 0.15828 0.15971 0.16000 Eigenvalues --- 0.16000 0.16001 0.16497 0.21348 0.22002 Eigenvalues --- 0.22080 0.29318 0.30621 0.31550 0.35207 Eigenvalues --- 0.35376 0.35386 0.35891 0.36368 0.36392 Eigenvalues --- 0.36648 0.36806 0.36816 0.36962 0.62879 Eigenvalues --- 0.62906 0.82280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.70913029D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22998 -0.21627 -0.00930 -0.00441 Iteration 1 RMS(Cart)= 0.00070602 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48659 -0.00001 0.00001 0.00000 0.00001 2.48660 R2 2.03548 0.00001 -0.00001 0.00000 -0.00001 2.03548 R3 2.86280 -0.00002 -0.00003 -0.00018 -0.00020 2.86260 R4 2.02569 -0.00001 -0.00001 -0.00001 -0.00002 2.02567 R5 2.02874 0.00000 -0.00001 -0.00001 -0.00003 2.02871 R6 2.05324 0.00000 0.00002 0.00003 0.00004 2.05328 R7 2.05531 0.00000 0.00002 0.00001 0.00003 2.05534 R8 2.90879 0.00010 -0.00008 0.00008 0.00000 2.90878 R9 2.05531 0.00000 0.00002 0.00002 0.00003 2.05534 R10 2.05324 0.00000 0.00001 0.00002 0.00004 2.05328 R11 2.86278 -0.00001 -0.00004 -0.00016 -0.00019 2.86259 R12 2.48659 -0.00001 0.00001 0.00000 0.00001 2.48660 R13 2.03548 0.00001 -0.00001 0.00001 -0.00001 2.03548 R14 2.02874 0.00000 -0.00002 -0.00001 -0.00003 2.02871 R15 2.02568 -0.00001 -0.00001 -0.00001 -0.00001 2.02567 A1 2.07497 -0.00004 -0.00001 -0.00006 -0.00006 2.07491 A2 2.21827 0.00009 0.00000 0.00001 0.00001 2.21828 A3 1.98978 -0.00005 0.00001 0.00004 0.00005 1.98983 A4 2.13904 0.00001 -0.00001 0.00000 -0.00001 2.13903 A5 2.11493 -0.00002 -0.00001 -0.00007 -0.00008 2.11486 A6 2.02908 0.00000 0.00002 0.00007 0.00009 2.02917 A7 1.90560 -0.00004 0.00011 -0.00003 0.00009 1.90568 A8 1.87321 -0.00007 0.00004 -0.00003 0.00001 1.87322 A9 2.03138 0.00015 -0.00005 0.00008 0.00004 2.03141 A10 1.85073 0.00001 0.00002 0.00000 0.00002 1.85075 A11 1.90923 -0.00004 -0.00001 0.00009 0.00008 1.90931 A12 1.88498 -0.00003 -0.00010 -0.00013 -0.00023 1.88475 A13 1.88502 -0.00003 -0.00008 -0.00013 -0.00021 1.88480 A14 1.90921 -0.00004 0.00000 0.00008 0.00008 1.90929 A15 2.03136 0.00015 -0.00006 0.00011 0.00004 2.03140 A16 1.85072 0.00001 0.00002 0.00001 0.00003 1.85074 A17 1.87323 -0.00007 0.00003 -0.00006 -0.00003 1.87320 A18 1.90560 -0.00004 0.00011 -0.00002 0.00009 1.90568 A19 2.21826 0.00010 -0.00001 0.00002 0.00002 2.21827 A20 1.98979 -0.00005 0.00001 0.00004 0.00004 1.98984 A21 2.07497 -0.00004 0.00000 -0.00007 -0.00006 2.07491 A22 2.11493 -0.00002 -0.00001 -0.00007 -0.00008 2.11485 A23 2.13904 0.00001 -0.00001 0.00001 0.00000 2.13903 A24 2.02909 0.00000 0.00002 0.00006 0.00008 2.02917 D1 3.12160 0.00004 -0.00016 0.00028 0.00011 3.12171 D2 -0.00181 0.00001 0.00010 0.00010 0.00020 -0.00161 D3 -0.04052 0.00002 -0.00010 -0.00020 -0.00030 -0.04082 D4 3.11925 -0.00002 0.00017 -0.00038 -0.00021 3.11904 D5 2.13600 0.00006 0.00019 0.00102 0.00122 2.13722 D6 -2.14846 0.00002 0.00029 0.00100 0.00128 -2.14718 D7 -0.03527 0.00003 0.00015 0.00086 0.00101 -0.03426 D8 -1.02527 0.00004 0.00026 0.00056 0.00082 -1.02445 D9 0.97345 0.00000 0.00035 0.00054 0.00089 0.97434 D10 3.08665 0.00001 0.00022 0.00040 0.00061 3.08726 D11 -2.85112 0.00004 -0.00005 -0.00046 -0.00051 -2.85163 D12 -0.84429 0.00002 -0.00007 -0.00048 -0.00055 -0.84484 D13 1.32510 0.00005 0.00002 -0.00036 -0.00034 1.32476 D14 1.26265 0.00001 -0.00015 -0.00057 -0.00072 1.26193 D15 -3.01370 -0.00001 -0.00018 -0.00059 -0.00076 -3.01446 D16 -0.84431 0.00002 -0.00008 -0.00047 -0.00055 -0.84486 D17 -0.74419 0.00003 -0.00011 -0.00055 -0.00066 -0.74485 D18 1.26264 0.00001 -0.00013 -0.00056 -0.00070 1.26195 D19 -2.85115 0.00004 -0.00004 -0.00044 -0.00048 -2.85164 D20 -0.03557 0.00003 0.00025 0.00106 0.00131 -0.03426 D21 3.08633 0.00001 0.00025 0.00068 0.00093 3.08727 D22 -2.14881 0.00003 0.00038 0.00120 0.00158 -2.14723 D23 0.97310 0.00000 0.00038 0.00082 0.00121 0.97430 D24 2.13567 0.00006 0.00029 0.00123 0.00152 2.13718 D25 -1.02561 0.00004 0.00029 0.00085 0.00114 -1.02447 D26 3.11920 -0.00001 0.00007 -0.00026 -0.00019 3.11901 D27 -0.04040 0.00001 -0.00007 -0.00030 -0.00037 -0.04077 D28 -0.00186 0.00001 0.00006 0.00014 0.00020 -0.00166 D29 3.12173 0.00004 -0.00007 0.00010 0.00002 3.12175 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002856 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-1.723815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494440 -1.301715 -0.414826 2 6 0 1.584226 -1.015798 -1.094593 3 1 0 0.092271 -2.299309 -0.472037 4 1 0 2.024410 -0.038408 -1.094441 5 1 0 2.073251 -1.756932 -1.697986 6 6 0 -0.284938 -0.374183 0.494538 7 1 0 -1.311227 -0.309320 0.143663 8 1 0 -0.331396 -0.844553 1.474108 9 6 0 0.284210 1.044563 0.674985 10 1 0 -0.183814 1.485203 1.552339 11 1 0 1.345258 0.981697 0.900396 12 6 0 0.076173 2.005145 -0.477695 13 6 0 -0.506135 1.748574 -1.629456 14 1 0 0.442213 3.000651 -0.290112 15 1 0 -0.621131 2.511356 -2.376080 16 1 0 -0.875614 0.775283 -1.884887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315852 0.000000 3 H 1.077128 2.064196 0.000000 4 H 2.097292 1.071939 3.038457 0.000000 5 H 2.084795 1.073549 2.391946 1.822080 0.000000 6 C 1.514823 2.535899 2.186930 2.823241 3.504313 7 H 2.134757 3.227388 2.511761 3.568301 4.116059 8 H 2.111652 3.208919 2.466432 3.577309 4.083742 9 C 2.595555 3.011069 3.540336 2.707765 4.084120 10 H 3.478028 4.048114 4.300796 3.768699 5.115701 11 H 2.769056 2.833209 3.770749 2.341204 3.844691 12 C 3.333800 3.432329 4.304487 2.890002 4.430649 13 C 3.432309 3.506771 4.252419 3.143757 4.352758 14 H 4.304490 4.252440 5.314614 3.519400 5.222738 15 H 4.430635 4.352772 5.222721 3.891373 5.092915 16 H 2.889991 3.143779 3.519383 3.114007 3.891381 6 7 8 9 10 6 C 0.000000 7 H 1.086549 0.000000 8 H 1.087641 1.736844 0.000000 9 C 1.539263 2.158870 2.141571 0.000000 10 H 2.141608 2.544748 2.335736 1.087640 0.000000 11 H 2.158858 3.048980 2.544701 1.086548 1.736839 12 C 2.595542 2.769063 3.477991 1.514816 2.111628 13 C 3.011043 2.833205 4.048080 2.535888 3.208906 14 H 3.540329 3.770759 4.300760 2.186929 2.466398 15 H 4.084091 3.844678 5.115663 3.504300 4.083713 16 H 2.707736 2.341183 3.768672 2.823233 3.577303 11 12 13 14 15 11 H 0.000000 12 C 2.134750 0.000000 13 C 3.227369 1.315852 0.000000 14 H 2.511767 1.077128 2.064196 0.000000 15 H 4.116046 2.084789 1.073548 2.391939 0.000000 16 H 3.568288 2.097295 1.071940 3.038460 1.822081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632400 0.047383 -0.337378 2 6 0 1.657354 0.997760 0.572362 3 1 0 2.444691 -0.020277 -1.041517 4 1 0 0.872062 1.130238 1.289872 5 1 0 2.469334 1.698282 0.622020 6 6 0 0.574448 -1.022602 -0.512181 7 1 0 0.163099 -0.957500 -1.515746 8 1 0 1.075653 -1.986168 -0.454749 9 6 0 -0.574474 -1.022601 0.512176 10 1 0 -1.075725 -1.986143 0.454775 11 1 0 -0.163111 -0.957498 1.515734 12 6 0 -1.632401 0.047402 0.337378 13 6 0 -1.657320 0.997786 -0.572355 14 1 0 -2.444697 -0.020240 1.041512 15 1 0 -2.469302 1.698303 -0.622031 16 1 0 -0.872041 1.130229 -1.289885 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2931206 2.6008961 2.1662668 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 223.8027650800 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000086 -0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715278 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 0.000011349 0.000010195 -0.000020764 2 6 -0.000024233 -0.000023928 0.000001893 3 1 -0.000013467 -0.000005063 0.000001981 4 1 0.000024873 -0.000018755 0.000019085 5 1 0.000011524 -0.000009413 -0.000001576 6 6 0.000046252 -0.000059001 0.000020178 7 1 0.000012510 -0.000027040 0.000010180 8 1 -0.000011046 -0.000005925 -0.000012277 9 6 -0.000047465 0.000061124 -0.000011347 10 1 0.000013159 0.000000333 -0.000002392 11 1 -0.000014360 0.000027408 0.000003578 12 6 0.000003719 -0.000008741 -0.000027969 13 6 0.000013004 0.000026636 0.000016109 14 1 0.000010440 0.000004816 0.000008698 15 1 -0.000007537 0.000008971 -0.000008902 16 1 -0.000028721 0.000018382 0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061124 RMS 0.000021311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141743 RMS 0.000041154 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -2.95D-07 DEPred=-1.72D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.47D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00231 0.00641 0.01177 0.01729 0.02126 Eigenvalues --- 0.03196 0.03222 0.03329 0.03638 0.04678 Eigenvalues --- 0.05286 0.05403 0.05706 0.09962 0.11646 Eigenvalues --- 0.13210 0.13570 0.15904 0.15999 0.16000 Eigenvalues --- 0.16002 0.16012 0.16678 0.20781 0.22002 Eigenvalues --- 0.22065 0.27037 0.30398 0.31525 0.35293 Eigenvalues --- 0.35377 0.35392 0.35784 0.36368 0.36395 Eigenvalues --- 0.36648 0.36806 0.36820 0.37399 0.62072 Eigenvalues --- 0.62907 0.67575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.13199063D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.17190 -2.04829 -0.06076 -0.03522 -0.02763 Iteration 1 RMS(Cart)= 0.00257569 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 -0.00001 0.00005 -0.00002 0.00003 2.48663 R2 2.03548 0.00001 -0.00003 0.00003 0.00001 2.03549 R3 2.86260 0.00003 -0.00047 0.00010 -0.00037 2.86223 R4 2.02567 -0.00001 -0.00005 0.00002 -0.00003 2.02564 R5 2.02871 0.00001 -0.00007 0.00005 -0.00003 2.02869 R6 2.05328 -0.00002 0.00010 -0.00005 0.00005 2.05333 R7 2.05534 -0.00001 0.00011 -0.00005 0.00006 2.05540 R8 2.90878 0.00010 0.00007 -0.00003 0.00004 2.90882 R9 2.05534 -0.00001 0.00012 -0.00004 0.00007 2.05541 R10 2.05328 -0.00001 0.00008 -0.00005 0.00004 2.05331 R11 2.86259 0.00004 -0.00045 0.00009 -0.00036 2.86223 R12 2.48660 -0.00001 0.00005 -0.00002 0.00002 2.48662 R13 2.03548 0.00001 -0.00002 0.00003 0.00001 2.03549 R14 2.02871 0.00001 -0.00008 0.00005 -0.00003 2.02869 R15 2.02567 -0.00001 -0.00004 0.00003 -0.00002 2.02566 A1 2.07491 -0.00003 -0.00015 -0.00001 -0.00016 2.07475 A2 2.21828 0.00009 -0.00002 0.00015 0.00013 2.21841 A3 1.98983 -0.00005 0.00016 -0.00013 0.00003 1.98986 A4 2.13903 0.00002 -0.00010 0.00007 -0.00003 2.13900 A5 2.11486 -0.00001 -0.00014 0.00003 -0.00011 2.11474 A6 2.02917 -0.00001 0.00024 -0.00010 0.00014 2.02931 A7 1.90568 -0.00004 0.00026 -0.00006 0.00019 1.90588 A8 1.87322 -0.00007 0.00008 -0.00002 0.00006 1.87328 A9 2.03141 0.00014 0.00013 0.00004 0.00017 2.03158 A10 1.85075 0.00001 -0.00009 -0.00004 -0.00012 1.85062 A11 1.90931 -0.00004 0.00009 -0.00008 0.00000 1.90931 A12 1.88475 -0.00001 -0.00049 0.00016 -0.00033 1.88442 A13 1.88480 -0.00002 -0.00046 0.00014 -0.00032 1.88448 A14 1.90929 -0.00004 0.00009 -0.00008 0.00001 1.90930 A15 2.03140 0.00014 0.00014 0.00002 0.00016 2.03156 A16 1.85074 0.00001 -0.00005 -0.00003 -0.00009 1.85066 A17 1.87320 -0.00006 0.00000 0.00002 0.00003 1.87323 A18 1.90568 -0.00004 0.00026 -0.00008 0.00018 1.90586 A19 2.21827 0.00009 0.00000 0.00012 0.00013 2.21840 A20 1.98984 -0.00005 0.00015 -0.00013 0.00002 1.98985 A21 2.07491 -0.00004 -0.00016 0.00001 -0.00015 2.07476 A22 2.11485 0.00000 -0.00015 0.00004 -0.00010 2.11474 A23 2.13903 0.00001 -0.00007 0.00006 -0.00001 2.13902 A24 2.02917 -0.00001 0.00021 -0.00009 0.00012 2.02929 D1 3.12171 0.00004 0.00003 0.00003 0.00006 3.12177 D2 -0.00161 0.00000 0.00028 -0.00004 0.00024 -0.00137 D3 -0.04082 0.00002 -0.00076 0.00051 -0.00025 -0.04106 D4 3.11904 -0.00001 -0.00051 0.00045 -0.00006 3.11898 D5 2.13722 0.00005 0.00284 0.00088 0.00372 2.14093 D6 -2.14718 0.00001 0.00291 0.00079 0.00370 -2.14348 D7 -0.03426 0.00004 0.00241 0.00102 0.00343 -0.03083 D8 -1.02445 0.00004 0.00208 0.00134 0.00343 -1.02102 D9 0.97434 -0.00001 0.00215 0.00126 0.00341 0.97775 D10 3.08726 0.00002 0.00166 0.00148 0.00314 3.09040 D11 -2.85163 0.00003 -0.00121 -0.00009 -0.00130 -2.85293 D12 -0.84484 0.00001 -0.00147 -0.00009 -0.00157 -0.84641 D13 1.32476 0.00003 -0.00095 -0.00024 -0.00119 1.32357 D14 1.26193 0.00001 -0.00172 0.00004 -0.00169 1.26024 D15 -3.01446 -0.00001 -0.00199 0.00003 -0.00196 -3.01642 D16 -0.84486 0.00001 -0.00146 -0.00012 -0.00158 -0.84644 D17 -0.74485 0.00003 -0.00140 0.00004 -0.00136 -0.74621 D18 1.26195 0.00001 -0.00167 0.00003 -0.00163 1.26031 D19 -2.85164 0.00003 -0.00114 -0.00012 -0.00126 -2.85290 D20 -0.03426 0.00003 0.00313 0.00124 0.00437 -0.02990 D21 3.08727 0.00002 0.00241 0.00143 0.00384 3.09111 D22 -2.14723 0.00001 0.00363 0.00103 0.00466 -2.14257 D23 0.97430 -0.00001 0.00291 0.00122 0.00413 0.97843 D24 2.13718 0.00005 0.00356 0.00109 0.00465 2.14184 D25 -1.02447 0.00004 0.00284 0.00129 0.00413 -1.02034 D26 3.11901 -0.00001 -0.00047 0.00009 -0.00037 3.11864 D27 -0.04077 0.00002 -0.00093 0.00059 -0.00034 -0.04110 D28 -0.00166 0.00000 0.00028 -0.00011 0.00018 -0.00148 D29 3.12175 0.00003 -0.00018 0.00039 0.00021 3.12197 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.010847 0.001800 NO RMS Displacement 0.002575 0.001200 NO Predicted change in Energy=-4.847910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494645 -1.301505 -0.415603 2 6 0 1.586098 -1.016463 -1.093090 3 1 0 0.091001 -2.298377 -0.475056 4 1 0 2.027946 -0.039843 -1.090706 5 1 0 2.074685 -1.757569 -1.696848 6 6 0 -0.284534 -0.374325 0.493966 7 1 0 -1.311130 -0.309862 0.143831 8 1 0 -0.330247 -0.844548 1.473675 9 6 0 0.284080 1.044663 0.674346 10 1 0 -0.185001 1.485233 1.551217 11 1 0 1.344916 0.982172 0.900947 12 6 0 0.076768 2.004842 -0.478553 13 6 0 -0.508591 1.749308 -1.629012 14 1 0 0.445801 2.999503 -0.292317 15 1 0 -0.622885 2.512082 -2.375731 16 1 0 -0.881353 0.776941 -1.883150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315868 0.000000 3 H 1.077133 2.064118 0.000000 4 H 2.097276 1.071924 3.038380 0.000000 5 H 2.084733 1.073536 2.391705 1.822135 0.000000 6 C 1.514628 2.535814 2.186779 2.823229 3.504132 7 H 2.134747 3.228497 2.510614 3.570213 4.116759 8 H 2.111546 3.207837 2.467513 3.575566 4.082833 9 C 2.595541 3.011200 3.540384 2.707882 4.084279 10 H 3.477961 4.048165 4.300891 3.768653 5.115845 11 H 2.769738 2.833531 3.771961 2.340454 3.845424 12 C 3.333244 3.432786 4.303243 2.891809 4.430762 13 C 3.433119 3.510616 4.251456 3.150373 4.356157 14 H 4.303052 4.250823 5.312890 3.518271 5.220699 15 H 4.431075 4.356077 5.221370 3.897501 5.095849 16 H 2.892578 3.151002 3.519344 3.123960 3.898284 6 7 8 9 10 6 C 0.000000 7 H 1.086577 0.000000 8 H 1.087671 1.736808 0.000000 9 C 1.539282 2.158907 2.141365 0.000000 10 H 2.141412 2.543868 2.335591 1.087677 0.000000 11 H 2.158895 3.049124 2.543835 1.086566 1.736827 12 C 2.595528 2.769743 3.477912 1.514628 2.111512 13 C 3.011155 2.833235 4.048031 2.535805 3.207538 14 H 3.540388 3.772125 4.300895 2.186776 2.467700 15 H 4.084236 3.845158 5.115713 3.504123 4.082534 16 H 2.707819 2.339765 3.768450 2.823242 3.575117 11 12 13 14 15 11 H 0.000000 12 C 2.134730 0.000000 13 C 3.228727 1.315864 0.000000 14 H 2.510361 1.077135 2.064123 0.000000 15 H 4.116975 2.084728 1.073535 2.391711 0.000000 16 H 3.570657 2.097291 1.071931 3.038399 1.822129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631912 0.048115 -0.338701 2 6 0 1.659104 0.996808 0.572754 3 1 0 2.442308 -0.017798 -1.045192 4 1 0 0.875819 1.127601 1.292740 5 1 0 2.470906 1.697601 0.621194 6 6 0 0.574267 -1.022076 -0.512413 7 1 0 0.162418 -0.957881 -1.515861 8 1 0 1.075664 -1.985550 -0.454550 9 6 0 -0.574209 -1.022103 0.512472 10 1 0 -1.075774 -1.985487 0.454462 11 1 0 -0.162352 -0.958092 1.515918 12 6 0 -1.631726 0.048241 0.338927 13 6 0 -1.659290 0.996490 -0.572973 14 1 0 -2.441787 -0.017285 1.045842 15 1 0 -2.471116 1.697252 -0.621427 16 1 0 -0.876431 1.126791 -1.293521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944584 2.5985261 2.1662597 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 223.7913500438 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000315 -0.000021 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715884 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 0.000071288 -0.000045804 -0.000090196 2 6 -0.000092846 -0.000011924 0.000010027 3 1 -0.000018532 -0.000004610 0.000009609 4 1 0.000036616 -0.000007984 0.000006635 5 1 0.000032156 -0.000003451 -0.000001974 6 6 -0.000016618 0.000021164 0.000105833 7 1 0.000042728 -0.000035397 0.000002103 8 1 -0.000023146 -0.000022064 -0.000026056 9 6 -0.000034988 -0.000021077 0.000080179 10 1 0.000034660 0.000015943 -0.000009200 11 1 -0.000032493 0.000031706 -0.000016563 12 6 -0.000023872 0.000055067 -0.000104670 13 6 0.000054761 0.000014902 0.000057188 14 1 0.000012071 0.000003055 0.000014917 15 1 -0.000016293 0.000001307 -0.000023376 16 1 -0.000025492 0.000009167 -0.000014454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105833 RMS 0.000040569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106355 RMS 0.000033576 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -6.05D-07 DEPred=-4.85D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.43D-02 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00206 0.00645 0.01086 0.01734 0.02076 Eigenvalues --- 0.03197 0.03226 0.03343 0.03636 0.04610 Eigenvalues --- 0.05283 0.05392 0.05753 0.09963 0.11804 Eigenvalues --- 0.13230 0.13728 0.15926 0.15999 0.16000 Eigenvalues --- 0.16002 0.16048 0.17121 0.20676 0.22002 Eigenvalues --- 0.22079 0.28131 0.30296 0.31520 0.35328 Eigenvalues --- 0.35378 0.35406 0.35805 0.36368 0.36408 Eigenvalues --- 0.36649 0.36806 0.36823 0.37753 0.56522 Eigenvalues --- 0.62906 0.64715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.15397051D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80356 -1.83457 0.63155 0.38703 0.01243 Iteration 1 RMS(Cart)= 0.00137049 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48663 -0.00003 -0.00001 -0.00004 -0.00005 2.48658 R2 2.03549 0.00001 0.00003 -0.00001 0.00002 2.03551 R3 2.86223 0.00010 -0.00004 0.00018 0.00014 2.86238 R4 2.02564 0.00001 0.00001 0.00002 0.00002 2.02566 R5 2.02869 0.00002 0.00003 -0.00001 0.00002 2.02871 R6 2.05333 -0.00004 -0.00003 -0.00004 -0.00007 2.05326 R7 2.05540 -0.00001 -0.00001 0.00000 -0.00001 2.05539 R8 2.90882 0.00009 0.00022 -0.00013 0.00009 2.90891 R9 2.05541 -0.00002 0.00000 -0.00001 -0.00002 2.05540 R10 2.05331 -0.00004 -0.00003 -0.00003 -0.00006 2.05325 R11 2.86223 0.00011 -0.00002 0.00017 0.00015 2.86239 R12 2.48662 -0.00003 -0.00001 -0.00004 -0.00005 2.48658 R13 2.03549 0.00001 0.00003 -0.00001 0.00002 2.03551 R14 2.02869 0.00002 0.00003 -0.00001 0.00002 2.02871 R15 2.02566 0.00000 0.00000 0.00001 0.00002 2.02567 A1 2.07475 0.00000 -0.00007 0.00011 0.00004 2.07479 A2 2.21841 0.00004 0.00011 0.00000 0.00011 2.21852 A3 1.98986 -0.00004 -0.00004 -0.00012 -0.00016 1.98970 A4 2.13900 0.00002 0.00000 0.00010 0.00009 2.13909 A5 2.11474 0.00001 0.00002 0.00004 0.00006 2.11480 A6 2.02931 -0.00003 -0.00001 -0.00013 -0.00014 2.02916 A7 1.90588 -0.00004 -0.00012 -0.00018 -0.00031 1.90557 A8 1.87328 -0.00004 -0.00002 0.00007 0.00005 1.87333 A9 2.03158 0.00008 0.00021 -0.00006 0.00014 2.03172 A10 1.85062 0.00000 -0.00019 0.00005 -0.00014 1.85048 A11 1.90931 -0.00001 -0.00007 0.00013 0.00006 1.90937 A12 1.88442 0.00002 0.00017 0.00001 0.00018 1.88460 A13 1.88448 0.00001 0.00012 0.00002 0.00014 1.88462 A14 1.90930 -0.00001 -0.00008 0.00013 0.00004 1.90934 A15 2.03156 0.00009 0.00023 -0.00005 0.00018 2.03174 A16 1.85066 0.00000 -0.00018 0.00003 -0.00014 1.85052 A17 1.87323 -0.00004 0.00001 0.00003 0.00004 1.87326 A18 1.90586 -0.00004 -0.00012 -0.00015 -0.00028 1.90559 A19 2.21840 0.00005 0.00011 0.00002 0.00013 2.21853 A20 1.98985 -0.00004 -0.00004 -0.00012 -0.00016 1.98969 A21 2.07476 -0.00001 -0.00007 0.00010 0.00003 2.07479 A22 2.11474 0.00001 0.00003 0.00003 0.00006 2.11480 A23 2.13902 0.00002 -0.00001 0.00009 0.00009 2.13911 A24 2.02929 -0.00003 -0.00002 -0.00013 -0.00015 2.02914 D1 3.12177 0.00003 0.00016 0.00030 0.00046 3.12223 D2 -0.00137 -0.00001 -0.00024 0.00013 -0.00011 -0.00148 D3 -0.04106 0.00002 0.00025 -0.00010 0.00016 -0.04091 D4 3.11898 -0.00002 -0.00014 -0.00026 -0.00041 3.11857 D5 2.14093 0.00003 0.00141 0.00074 0.00215 2.14309 D6 -2.14348 -0.00002 0.00111 0.00074 0.00186 -2.14162 D7 -0.03083 0.00002 0.00145 0.00077 0.00222 -0.02861 D8 -1.02102 0.00003 0.00150 0.00036 0.00186 -1.01915 D9 0.97775 -0.00002 0.00120 0.00037 0.00157 0.97932 D10 3.09040 0.00002 0.00154 0.00039 0.00193 3.09233 D11 -2.85293 0.00001 -0.00045 -0.00014 -0.00059 -2.85351 D12 -0.84641 0.00000 -0.00064 -0.00002 -0.00066 -0.84706 D13 1.32357 0.00000 -0.00070 -0.00016 -0.00086 1.32271 D14 1.26024 0.00002 -0.00038 0.00005 -0.00033 1.25991 D15 -3.01642 0.00001 -0.00057 0.00017 -0.00040 -3.01682 D16 -0.84644 0.00000 -0.00063 0.00003 -0.00060 -0.84705 D17 -0.74621 0.00001 -0.00021 -0.00008 -0.00029 -0.74650 D18 1.26031 0.00001 -0.00040 0.00004 -0.00036 1.25995 D19 -2.85290 0.00000 -0.00046 -0.00010 -0.00056 -2.85346 D20 -0.02990 0.00002 0.00173 0.00025 0.00199 -0.02791 D21 3.09111 0.00002 0.00171 0.00030 0.00201 3.09312 D22 -2.14257 -0.00002 0.00143 0.00023 0.00166 -2.14091 D23 0.97843 -0.00002 0.00141 0.00028 0.00169 0.98012 D24 2.14184 0.00003 0.00169 0.00025 0.00195 2.14379 D25 -1.02034 0.00003 0.00167 0.00030 0.00198 -1.01837 D26 3.11864 -0.00001 -0.00024 0.00027 0.00004 3.11867 D27 -0.04110 0.00002 0.00018 -0.00010 0.00009 -0.04102 D28 -0.00148 0.00000 -0.00021 0.00022 0.00001 -0.00147 D29 3.12197 0.00002 0.00020 -0.00015 0.00006 3.12202 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005486 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-1.050415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494728 -1.301471 -0.416110 2 6 0 1.587035 -1.016960 -1.092391 3 1 0 0.090106 -2.297889 -0.476714 4 1 0 2.030157 -0.040909 -1.088546 5 1 0 2.075518 -1.758045 -1.696281 6 6 0 -0.284275 -0.374455 0.493903 7 1 0 -1.310944 -0.310428 0.144019 8 1 0 -0.329703 -0.844818 1.473552 9 6 0 0.283898 1.044784 0.674130 10 1 0 -0.185300 1.485453 1.550878 11 1 0 1.344694 0.982707 0.900881 12 6 0 0.076802 2.004868 -0.478994 13 6 0 -0.509867 1.749843 -1.628870 14 1 0 0.447372 2.999069 -0.293295 15 1 0 -0.623768 2.512543 -2.375743 16 1 0 -0.884256 0.777960 -1.882503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315841 0.000000 3 H 1.077145 2.064131 0.000000 4 H 2.097315 1.071936 3.038436 0.000000 5 H 2.084753 1.073549 2.391786 1.822074 0.000000 6 C 1.514704 2.535930 2.186746 2.823472 3.504262 7 H 2.134564 3.228960 2.509632 3.571388 4.117090 8 H 2.111644 3.207426 2.468034 3.574850 4.082513 9 C 2.595763 3.011569 3.540545 2.708353 4.084679 10 H 3.478280 4.048471 4.301239 3.768898 5.116212 11 H 2.770267 2.833819 3.772807 2.339972 3.845917 12 C 3.333241 3.433439 4.302779 2.893502 4.431272 13 C 3.433732 3.512835 4.251067 3.154436 4.358215 14 H 4.302554 4.250397 5.312160 3.518394 5.220092 15 H 4.431467 4.357985 5.220746 3.901322 5.097621 16 H 2.894122 3.154885 3.519443 3.129651 3.902085 6 7 8 9 10 6 C 0.000000 7 H 1.086540 0.000000 8 H 1.087665 1.736682 0.000000 9 C 1.539331 2.158967 2.141536 0.000000 10 H 2.141553 2.543918 2.336021 1.087669 0.000000 11 H 2.158948 3.049172 2.543895 1.086535 1.736701 12 C 2.595781 2.770303 3.478274 1.514710 2.111604 13 C 3.011594 2.833650 4.048425 2.535938 3.207187 14 H 3.540572 3.773021 4.301286 2.186747 2.468254 15 H 4.084714 3.845852 5.116192 3.504270 4.082343 16 H 2.708385 2.339539 3.768825 2.823501 3.574520 11 12 13 14 15 11 H 0.000000 12 C 2.134577 0.000000 13 C 3.229170 1.315840 0.000000 14 H 2.509374 1.077145 2.064130 0.000000 15 H 4.117222 2.084753 1.073548 2.391787 0.000000 16 H 3.571746 2.097326 1.071939 3.038444 1.822064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631743 0.048597 -0.339411 2 6 0 1.660179 0.996334 0.572961 3 1 0 2.441019 -0.016451 -1.047283 4 1 0 0.878248 1.126040 1.294630 5 1 0 2.471939 1.697227 0.620947 6 6 0 0.574269 -1.021977 -0.512471 7 1 0 0.162404 -0.958034 -1.515889 8 1 0 1.075911 -1.985319 -0.454636 9 6 0 -0.574162 -1.021986 0.512539 10 1 0 -1.075890 -1.985282 0.454621 11 1 0 -0.162275 -0.958139 1.515949 12 6 0 -1.631612 0.048632 0.339565 13 6 0 -1.660416 0.995991 -0.573187 14 1 0 -2.440490 -0.015985 1.047931 15 1 0 -2.472080 1.697005 -0.620994 16 1 0 -0.878798 1.125391 -1.295256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945529 2.5969429 2.1658458 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 223.7737438908 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche1_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000158 -0.000005 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716133 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.000049153 -0.000034681 -0.000028996 2 6 -0.000041080 -0.000003469 0.000015687 3 1 -0.000012091 0.000001849 -0.000000010 4 1 0.000012907 -0.000000418 -0.000002361 5 1 0.000011624 0.000000834 -0.000007385 6 6 -0.000022437 0.000036281 0.000043453 7 1 0.000014901 -0.000010671 0.000000165 8 1 -0.000002908 -0.000013150 -0.000016042 9 6 -0.000013511 -0.000030739 0.000043607 10 1 0.000013960 0.000008935 -0.000007519 11 1 -0.000011143 0.000011856 -0.000008904 12 6 -0.000015019 0.000030946 -0.000052568 13 6 0.000040350 -0.000002935 0.000025504 14 1 0.000001787 0.000000561 0.000009513 15 1 -0.000011215 0.000001804 -0.000010058 16 1 -0.000015279 0.000002996 -0.000004087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052568 RMS 0.000021371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046369 RMS 0.000012066 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -2.50D-07 DEPred=-1.05D-07 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.90D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00205 0.00649 0.01023 0.01744 0.02156 Eigenvalues --- 0.03197 0.03262 0.03359 0.03638 0.04520 Eigenvalues --- 0.05268 0.05320 0.05709 0.09965 0.10910 Eigenvalues --- 0.13245 0.13624 0.15822 0.16000 0.16000 Eigenvalues --- 0.16002 0.16046 0.16157 0.20795 0.22002 Eigenvalues --- 0.22085 0.30092 0.30738 0.31564 0.35336 Eigenvalues --- 0.35379 0.35403 0.35680 0.36368 0.36389 Eigenvalues --- 0.36648 0.36806 0.36807 0.37606 0.41976 Eigenvalues --- 0.62906 0.63250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.06065481D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30058 -0.16175 -0.73728 0.59653 0.00193 Iteration 1 RMS(Cart)= 0.00042849 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48658 -0.00002 -0.00002 -0.00002 -0.00004 2.48654 R2 2.03551 0.00000 0.00001 -0.00001 0.00001 2.03551 R3 2.86238 0.00005 0.00011 0.00003 0.00015 2.86253 R4 2.02566 0.00000 0.00001 0.00000 0.00002 2.02568 R5 2.02871 0.00001 0.00002 0.00000 0.00002 2.02873 R6 2.05326 -0.00001 -0.00004 0.00000 -0.00004 2.05323 R7 2.05539 -0.00001 -0.00001 -0.00001 -0.00002 2.05537 R8 2.90891 0.00002 0.00004 -0.00003 0.00000 2.90892 R9 2.05540 -0.00001 -0.00002 -0.00001 -0.00002 2.05537 R10 2.05325 -0.00001 -0.00003 0.00000 -0.00003 2.05322 R11 2.86239 0.00005 0.00011 0.00003 0.00014 2.86253 R12 2.48658 -0.00002 -0.00002 -0.00002 -0.00004 2.48654 R13 2.03551 0.00000 0.00001 -0.00001 0.00001 2.03551 R14 2.02871 0.00001 0.00002 0.00000 0.00002 2.02873 R15 2.02567 0.00000 0.00001 0.00000 0.00001 2.02568 A1 2.07479 0.00001 0.00003 0.00005 0.00007 2.07486 A2 2.21852 0.00001 0.00005 -0.00003 0.00002 2.21854 A3 1.98970 -0.00001 -0.00007 -0.00002 -0.00009 1.98961 A4 2.13909 0.00001 0.00003 0.00003 0.00006 2.13915 A5 2.11480 0.00001 0.00005 0.00000 0.00005 2.11486 A6 2.02916 -0.00001 -0.00008 -0.00003 -0.00011 2.02905 A7 1.90557 -0.00001 -0.00012 -0.00003 -0.00015 1.90542 A8 1.87333 -0.00002 0.00002 -0.00011 -0.00009 1.87324 A9 2.03172 0.00002 0.00004 0.00001 0.00005 2.03178 A10 1.85048 0.00000 -0.00007 0.00005 -0.00002 1.85047 A11 1.90937 0.00000 -0.00003 0.00007 0.00004 1.90941 A12 1.88460 0.00001 0.00015 0.00001 0.00016 1.88476 A13 1.88462 0.00001 0.00013 0.00001 0.00014 1.88476 A14 1.90934 0.00000 -0.00003 0.00008 0.00005 1.90940 A15 2.03174 0.00002 0.00005 -0.00001 0.00005 2.03179 A16 1.85052 0.00000 -0.00007 0.00004 -0.00004 1.85048 A17 1.87326 -0.00001 0.00003 -0.00005 -0.00002 1.87324 A18 1.90559 -0.00001 -0.00011 -0.00007 -0.00019 1.90540 A19 2.21853 0.00001 0.00005 -0.00004 0.00001 2.21854 A20 1.98969 -0.00001 -0.00007 -0.00001 -0.00009 1.98961 A21 2.07479 0.00001 0.00003 0.00005 0.00007 2.07487 A22 2.11480 0.00001 0.00005 0.00000 0.00006 2.11486 A23 2.13911 0.00001 0.00003 0.00002 0.00005 2.13916 A24 2.02914 -0.00001 -0.00008 -0.00002 -0.00010 2.02904 D1 3.12223 0.00000 0.00008 -0.00013 -0.00005 3.12218 D2 -0.00148 0.00000 -0.00012 0.00004 -0.00008 -0.00155 D3 -0.04091 0.00001 0.00019 -0.00002 0.00017 -0.04073 D4 3.11857 0.00000 -0.00001 0.00015 0.00015 3.11872 D5 2.14309 0.00001 0.00043 0.00022 0.00066 2.14374 D6 -2.14162 -0.00001 0.00030 0.00021 0.00051 -2.14111 D7 -0.02861 0.00001 0.00054 0.00015 0.00069 -0.02793 D8 -1.01915 0.00001 0.00054 0.00033 0.00087 -1.01828 D9 0.97932 -0.00001 0.00041 0.00032 0.00073 0.98005 D10 3.09233 0.00001 0.00065 0.00025 0.00090 3.09323 D11 -2.85351 0.00000 -0.00005 -0.00013 -0.00018 -2.85369 D12 -0.84706 0.00000 -0.00008 -0.00003 -0.00012 -0.84718 D13 1.32271 0.00000 -0.00022 -0.00006 -0.00029 1.32242 D14 1.25991 0.00000 0.00010 -0.00015 -0.00005 1.25987 D15 -3.01682 0.00001 0.00007 -0.00005 0.00001 -3.01681 D16 -0.84705 0.00000 -0.00007 -0.00009 -0.00016 -0.84720 D17 -0.74650 0.00000 0.00012 -0.00025 -0.00013 -0.74663 D18 1.25995 0.00000 0.00008 -0.00016 -0.00007 1.25988 D19 -2.85346 0.00000 -0.00005 -0.00019 -0.00024 -2.85370 D20 -0.02791 0.00000 0.00042 0.00004 0.00045 -0.02746 D21 3.09312 0.00000 0.00058 -0.00015 0.00043 3.09355 D22 -2.14091 -0.00001 0.00020 0.00006 0.00026 -2.14065 D23 0.98012 -0.00001 0.00036 -0.00012 0.00023 0.98035 D24 2.14379 0.00001 0.00032 0.00008 0.00041 2.14419 D25 -1.01837 0.00001 0.00048 -0.00010 0.00038 -1.01799 D26 3.11867 -0.00001 0.00007 -0.00022 -0.00015 3.11852 D27 -0.04102 0.00001 0.00020 0.00006 0.00026 -0.04076 D28 -0.00147 -0.00001 -0.00009 -0.00003 -0.00012 -0.00159 D29 3.12202 0.00001 0.00003 0.00025 0.00028 3.12231 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-3.135658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0771 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5147 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0719 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0735 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5147 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8768 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.1118 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.0012 -DE/DX = 0.0 ! ! A4 A(1,2,4) 122.5608 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1692 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2626 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.1811 -DE/DX = 0.0 ! ! A8 A(1,6,8) 107.3337 -DE/DX = 0.0 ! ! A9 A(1,6,9) 116.4091 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0249 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3986 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9795 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9806 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3974 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4101 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0267 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.33 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1821 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1122 -DE/DX = 0.0 ! ! A20 A(9,12,14) 114.0009 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8768 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1693 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5618 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2613 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 178.8904 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.0848 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -2.3438 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 178.681 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 122.7898 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -122.706 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -1.6394 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -58.3933 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 56.1109 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 177.1775 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -163.4943 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -48.5332 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 75.7858 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1878 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8511 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5321 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7712 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1899 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4911 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -1.5993 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 177.2228 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -122.6652 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 56.1569 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 122.8299 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -58.348 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 178.6868 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -2.3501 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0843 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494728 -1.301471 -0.416110 2 6 0 1.587035 -1.016960 -1.092391 3 1 0 0.090106 -2.297889 -0.476714 4 1 0 2.030157 -0.040909 -1.088546 5 1 0 2.075518 -1.758045 -1.696281 6 6 0 -0.284275 -0.374455 0.493903 7 1 0 -1.310944 -0.310428 0.144019 8 1 0 -0.329703 -0.844818 1.473552 9 6 0 0.283898 1.044784 0.674130 10 1 0 -0.185300 1.485453 1.550878 11 1 0 1.344694 0.982707 0.900881 12 6 0 0.076802 2.004868 -0.478994 13 6 0 -0.509867 1.749843 -1.628870 14 1 0 0.447372 2.999069 -0.293295 15 1 0 -0.623768 2.512543 -2.375743 16 1 0 -0.884256 0.777960 -1.882503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315841 0.000000 3 H 1.077145 2.064131 0.000000 4 H 2.097315 1.071936 3.038436 0.000000 5 H 2.084753 1.073549 2.391786 1.822074 0.000000 6 C 1.514704 2.535930 2.186746 2.823472 3.504262 7 H 2.134564 3.228960 2.509632 3.571388 4.117090 8 H 2.111644 3.207426 2.468034 3.574850 4.082513 9 C 2.595763 3.011569 3.540545 2.708353 4.084679 10 H 3.478280 4.048471 4.301239 3.768898 5.116212 11 H 2.770267 2.833819 3.772807 2.339972 3.845917 12 C 3.333241 3.433439 4.302779 2.893502 4.431272 13 C 3.433732 3.512835 4.251067 3.154436 4.358215 14 H 4.302554 4.250397 5.312160 3.518394 5.220092 15 H 4.431467 4.357985 5.220746 3.901322 5.097621 16 H 2.894122 3.154885 3.519443 3.129651 3.902085 6 7 8 9 10 6 C 0.000000 7 H 1.086540 0.000000 8 H 1.087665 1.736682 0.000000 9 C 1.539331 2.158967 2.141536 0.000000 10 H 2.141553 2.543918 2.336021 1.087669 0.000000 11 H 2.158948 3.049172 2.543895 1.086535 1.736701 12 C 2.595781 2.770303 3.478274 1.514710 2.111604 13 C 3.011594 2.833650 4.048425 2.535938 3.207187 14 H 3.540572 3.773021 4.301286 2.186747 2.468254 15 H 4.084714 3.845852 5.116192 3.504270 4.082343 16 H 2.708385 2.339539 3.768825 2.823501 3.574520 11 12 13 14 15 11 H 0.000000 12 C 2.134577 0.000000 13 C 3.229170 1.315840 0.000000 14 H 2.509374 1.077145 2.064130 0.000000 15 H 4.117222 2.084753 1.073548 2.391787 0.000000 16 H 3.571746 2.097326 1.071939 3.038444 1.822064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631743 0.048597 -0.339411 2 6 0 1.660179 0.996334 0.572961 3 1 0 2.441019 -0.016451 -1.047283 4 1 0 0.878248 1.126040 1.294630 5 1 0 2.471939 1.697227 0.620947 6 6 0 0.574269 -1.021977 -0.512471 7 1 0 0.162404 -0.958034 -1.515889 8 1 0 1.075911 -1.985319 -0.454636 9 6 0 -0.574162 -1.021986 0.512539 10 1 0 -1.075890 -1.985282 0.454621 11 1 0 -0.162275 -0.958139 1.515949 12 6 0 -1.631612 0.048632 0.339565 13 6 0 -1.660416 0.995991 -0.573187 14 1 0 -2.440490 -0.015985 1.047931 15 1 0 -2.472080 1.697005 -0.620994 16 1 0 -0.878798 1.125391 -1.295256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945529 2.5969429 2.1658458 ********************************************************************** 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 -- -11.17059 -11.17047 -11.16869 -11.16844 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09941 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76332 -0.71999 -0.65811 -0.64875 -0.59781 Alpha occ. eigenvalues -- -0.58974 -0.54559 -0.53762 -0.49749 -0.47446 Alpha occ. eigenvalues -- -0.45866 -0.36993 -0.34766 Alpha virt. eigenvalues -- 0.19443 0.19971 0.26774 0.29719 0.31371 Alpha virt. eigenvalues -- 0.32283 0.34371 0.36164 0.36916 0.38835 Alpha virt. eigenvalues -- 0.39066 0.39234 0.40767 0.51506 0.52368 Alpha virt. eigenvalues -- 0.58871 0.64706 0.85312 0.90950 0.91949 Alpha virt. eigenvalues -- 0.94944 0.99232 1.03984 1.05955 1.07818 Alpha virt. eigenvalues -- 1.09170 1.09401 1.11299 1.11752 1.15050 Alpha virt. eigenvalues -- 1.19445 1.21596 1.33702 1.33742 1.36436 Alpha virt. eigenvalues -- 1.37467 1.38139 1.40888 1.42915 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51486 1.63185 1.65940 Alpha virt. eigenvalues -- 1.70907 1.78150 1.99482 2.04430 2.26754 Alpha virt. eigenvalues -- 2.65543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255945 0.548259 0.403819 -0.049628 -0.052367 0.268234 2 C 0.548259 5.202937 -0.044982 0.396634 0.397009 -0.069827 3 H 0.403819 -0.044982 0.465888 0.002265 -0.002728 -0.042419 4 H -0.049628 0.396634 0.002265 0.455018 -0.021458 -0.002897 5 H -0.052367 0.397009 -0.002728 -0.021458 0.468712 0.002538 6 C 0.268234 -0.069827 -0.042419 -0.002897 0.002538 5.429707 7 H -0.048601 0.000871 -0.000358 0.000042 -0.000053 0.382905 8 H -0.050669 0.001059 -0.000827 0.000025 -0.000058 0.390281 9 C -0.072156 -0.003165 0.002274 -0.001322 0.000014 0.257376 10 H 0.003275 -0.000034 -0.000028 0.000094 0.000000 -0.041979 11 H -0.002274 0.002155 0.000023 0.000033 -0.000044 -0.042179 12 C 0.003955 -0.001538 -0.000068 0.001309 0.000007 -0.072152 13 C -0.001534 -0.002610 0.000024 0.001275 0.000034 -0.003165 14 H -0.000068 0.000024 0.000000 0.000027 0.000000 0.002274 15 H 0.000007 0.000034 0.000000 0.000010 0.000000 0.000014 16 H 0.001308 0.001274 0.000027 0.000021 0.000010 -0.001320 7 8 9 10 11 12 1 C -0.048601 -0.050669 -0.072156 0.003275 -0.002274 0.003955 2 C 0.000871 0.001059 -0.003165 -0.000034 0.002155 -0.001538 3 H -0.000358 -0.000827 0.002274 -0.000028 0.000023 -0.000068 4 H 0.000042 0.000025 -0.001322 0.000094 0.000033 0.001309 5 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 6 C 0.382905 0.390281 0.257376 -0.041979 -0.042179 -0.072152 7 H 0.509644 -0.028472 -0.042174 -0.001061 0.003378 -0.002277 8 H -0.028472 0.506715 -0.041979 -0.003298 -0.001062 0.003275 9 C -0.042174 -0.041979 5.429717 0.390276 0.382911 0.268228 10 H -0.001061 -0.003298 0.390276 0.506712 -0.028467 -0.050677 11 H 0.003378 -0.001062 0.382911 -0.028467 0.509631 -0.048596 12 C -0.002277 0.003275 0.268228 -0.050677 -0.048596 5.255962 13 C 0.002153 -0.000034 -0.069826 0.001057 0.000874 0.548257 14 H 0.000023 -0.000028 -0.042419 -0.000825 -0.000360 0.403818 15 H -0.000044 0.000000 0.002538 -0.000058 -0.000053 -0.052366 16 H 0.000033 0.000093 -0.002898 0.000025 0.000042 -0.049628 13 14 15 16 1 C -0.001534 -0.000068 0.000007 0.001308 2 C -0.002610 0.000024 0.000034 0.001274 3 H 0.000024 0.000000 0.000000 0.000027 4 H 0.001275 0.000027 0.000010 0.000021 5 H 0.000034 0.000000 0.000000 0.000010 6 C -0.003165 0.002274 0.000014 -0.001320 7 H 0.002153 0.000023 -0.000044 0.000033 8 H -0.000034 -0.000028 0.000000 0.000093 9 C -0.069826 -0.042419 0.002538 -0.002898 10 H 0.001057 -0.000825 -0.000058 0.000025 11 H 0.000874 -0.000360 -0.000053 0.000042 12 C 0.548257 0.403818 -0.052366 -0.049628 13 C 5.202927 -0.044982 0.397010 0.396636 14 H -0.044982 0.465886 -0.002728 0.002265 15 H 0.397010 -0.002728 0.468708 -0.021460 16 H 0.396636 0.002265 -0.021460 0.455030 Mulliken charges: 1 1 C -0.207504 2 C -0.428099 3 H 0.217090 4 H 0.218554 5 H 0.208383 6 C -0.457390 7 H 0.223990 8 H 0.224979 9 C -0.457395 10 H 0.224989 11 H 0.223989 12 C -0.207508 13 C -0.428097 14 H 0.217093 15 H 0.208386 16 H 0.218541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009586 2 C -0.001163 6 C -0.008421 9 C -0.008417 12 C 0.009585 13 C -0.001170 Electronic spatial extent (au): = 654.9238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4556 Z= 0.0002 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6927 YY= -38.4486 ZZ= -38.5023 XY= -0.0012 XZ= -2.1555 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1448 YY= 0.0992 ZZ= 0.0456 XY= -0.0012 XZ= -2.1555 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0072 YYY= -2.3600 ZZZ= -0.0002 XYY= -0.0002 XXY= 4.9956 XXZ= 0.0009 XZZ= -0.0031 YZZ= 0.5474 YYZ= 0.0012 XYZ= 3.3115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.5722 YYYY= -243.2385 ZZZZ= -130.5397 XXXY= -0.0081 XXXZ= -19.6722 YYYX= -0.0006 YYYZ= 0.0031 ZZZX= -5.0543 ZZZY= -0.0010 XXYY= -117.4526 XXZZ= -111.0397 YYZZ= -63.4210 XXYZ= 0.0024 YYXZ= 4.3256 ZZXY= -0.0029 N-N= 2.237737438908D+02 E-N=-9.858055410738D+02 KE= 2.312703637477D+02 1\1\GINC-DYN1179-232\FOpt\RHF\3-21G\C6H10\PG1910\03-Feb-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,0.4947276639,-1 .3014711842,-0.4161100929\C,1.5870351123,-1.016959712,-1.09239102\H,0. 0901059525,-2.2978892961,-0.4767135954\H,2.0301566731,-0.0409092143,-1 .0885462268\H,2.075518405,-1.7580447905,-1.6962812444\C,-0.2842746066, -0.3744545106,0.4939034638\H,-1.3109441204,-0.3104276378,0.1440187839\ H,-0.3297028421,-0.8448178554,1.4735517685\C,0.2838984003,1.0447839426 ,0.6741302318\H,-0.1852995752,1.4854532401,1.5508783634\H,1.3446943418 ,0.9827067291,0.9008810973\C,0.0768023701,2.0048681355,-0.478993592\C, -0.5098670397,1.749843214,-1.6288700084\H,0.4473722728,2.9990688971,-0 .2932945581\H,-0.6237683185,2.5125433232,-2.3757434544\H,-0.8842563193 ,0.7779602392,-1.8825032862\\Version=EM64M-G09RevD.01\State=1-A\HF=-23 1.6877161\RMSD=7.474e-09\RMSF=2.137e-05\Dipole=-0.0477984,-0.0027601,0 .1727286\Quadrupole=-0.9030869,0.8930883,0.0099986,1.2562024,-0.250740 5,0.3602702\PG=C01 [X(C6H10)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 3 minutes 42.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 14:15:17 2014.