Entering Link 1 = C:\G09W\l1.exe PID= 1184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=250MB %chk=D:\Module3\hexadiene\nm607_hexadiene_structure3_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- hexadiene structure 3 optimization ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08404 0.74795 -1.51497 C 1.93291 0.74795 -0.20729 C 0.59773 0.74795 0.49756 C 0.29654 2.10451 1.19641 C -1.03865 2.10451 1.90127 C -1.18978 2.10451 3.20894 H 1.24238 0.76408 -2.18313 H 3.05459 0.735 -1.97335 H 2.80165 0.73855 0.42692 H 0.58315 -0.03956 1.24318 H -0.19561 0.54825 -0.21548 H 1.08352 2.30975 1.91395 H 0.31668 2.88707 0.44482 H -1.90739 2.09511 1.26705 H -2.16034 2.09156 3.66733 H -0.34813 2.12064 3.87711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 estimate D2E/DX2 ! ! R2 R(1,7) 1.0747 estimate D2E/DX2 ! ! R3 R(1,8) 1.0734 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.0756 estimate D2E/DX2 ! ! R6 R(3,4) 1.5554 estimate D2E/DX2 ! ! R7 R(3,10) 1.0846 estimate D2E/DX2 ! ! R8 R(3,11) 1.0852 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,12) 1.0846 estimate D2E/DX2 ! ! R11 R(4,13) 1.0852 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,14) 1.0756 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8486 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8707 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.2804 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4222 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5375 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.0379 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.3952 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.4402 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.8612 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.7708 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.3092 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.9545 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3953 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.7708 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3092 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4402 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.8612 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.9545 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.4223 estimate D2E/DX2 ! ! A20 A(4,5,14) 116.0378 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.5376 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8708 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8487 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2803 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 1.0124 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.5632 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.1859 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2385 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -109.3883 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 129.6468 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 11.2831 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 71.1691 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -49.7958 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -168.1596 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -58.6516 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.439 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -58.6516 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 62.6969 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 179.7874 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 58.439 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 179.7874 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -63.122 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 109.3882 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -70.0541 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -11.5767 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 168.981 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -129.9404 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 50.6172 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.1857 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.0125 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.2384 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.5634 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084038 0.747949 -1.514969 2 6 0 1.932911 0.747948 -0.207292 3 6 0 0.597725 0.747948 0.497562 4 6 0 0.296536 2.104510 1.196412 5 6 0 -1.038651 2.104511 1.901267 6 6 0 -1.189779 2.104510 3.208942 7 1 0 1.242384 0.764079 -2.183133 8 1 0 3.054594 0.734997 -1.973354 9 1 0 2.801647 0.738546 0.426925 10 1 0 0.583152 -0.039564 1.243175 11 1 0 -0.195614 0.548248 -0.215483 12 1 0 1.083516 2.309754 1.913951 13 1 0 0.316682 2.887071 0.444818 14 1 0 -1.907386 2.095107 1.267049 15 1 0 -2.160336 2.091555 3.667328 16 1 0 -0.348126 2.120641 3.877108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316381 0.000000 3 C 2.501881 1.509815 0.000000 4 C 3.519519 2.547228 1.555432 0.000000 5 C 4.823082 3.887990 2.547230 1.509816 0.000000 6 C 5.905377 4.823081 3.519519 2.501881 1.316380 7 H 1.074749 2.093093 2.757167 3.756689 4.866436 8 H 1.073435 2.092203 3.484508 4.419261 5.800251 9 H 2.070266 1.075649 2.205073 2.955258 4.334447 10 H 3.237313 2.132107 1.084586 2.163652 2.767741 11 H 2.631607 2.137888 1.085219 2.158150 2.759221 12 H 3.898432 2.767739 2.163652 1.084585 2.132107 13 H 3.397081 2.759219 2.158150 1.085219 2.137889 14 H 5.048359 4.328556 2.946613 2.205073 1.075649 15 H 6.831998 5.794190 4.411303 3.484510 2.092204 16 H 6.072413 4.875422 3.768322 2.757168 2.093092 6 7 8 9 10 6 C 0.000000 7 H 6.065200 0.000000 8 H 6.837139 1.824544 0.000000 9 H 5.053411 3.040453 2.413572 0.000000 10 H 3.406550 3.580505 4.129652 2.488662 0.000000 11 H 3.890631 2.446644 3.699843 3.071233 1.754903 12 H 2.624310 4.381831 4.634236 2.762591 2.493912 13 H 3.243795 3.502876 4.239710 3.285046 3.045254 14 H 2.070265 4.857617 6.080408 4.972027 3.280270 15 H 1.073436 6.896999 7.800836 6.078825 4.236144 16 H 1.074749 6.410655 6.908431 4.871860 3.531482 11 12 13 14 15 11 H 0.000000 12 H 3.045253 0.000000 13 H 2.483654 1.754902 0.000000 14 H 2.742415 3.067581 2.499949 0.000000 15 H 4.617159 3.693849 4.141622 2.413573 0.000000 16 H 4.386910 2.437078 3.579105 3.040452 1.824543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938890 0.259409 -0.116425 2 6 0 -1.878503 -0.489593 0.101364 3 6 0 -0.539834 0.038437 0.558191 4 6 0 0.540004 -0.038445 -0.558683 5 6 0 1.878674 0.489585 -0.101857 6 6 0 2.939061 -0.259416 0.115933 7 1 0 -2.913979 1.326907 0.005699 8 1 0 -3.875636 -0.161496 -0.428850 9 1 0 -1.943234 -1.554065 -0.039096 10 1 0 -0.198624 -0.534483 1.413565 11 1 0 -0.637890 1.074198 0.866872 12 1 0 0.646821 -1.071788 -0.870318 13 1 0 0.189577 0.533691 -1.411656 14 1 0 1.938160 1.551845 0.056527 15 1 0 3.868584 0.158443 0.453050 16 1 0 2.923148 -1.323118 -0.036938 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4406343 1.3703547 1.3522088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0227722487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692147104 A.U. after 11 cycles Convg = 0.3604D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16794 -11.16768 -11.15806 Alpha occ. eigenvalues -- -11.15804 -1.09802 -1.05420 -0.97561 -0.86694 Alpha occ. eigenvalues -- -0.75959 -0.75406 -0.66076 -0.63719 -0.61255 Alpha occ. eigenvalues -- -0.56765 -0.56197 -0.52769 -0.49871 -0.48085 Alpha occ. eigenvalues -- -0.46304 -0.37364 -0.35203 Alpha virt. eigenvalues -- 0.18128 0.19704 0.28051 0.28900 0.30597 Alpha virt. eigenvalues -- 0.32093 0.33599 0.34332 0.37345 0.37586 Alpha virt. eigenvalues -- 0.37895 0.39142 0.43850 0.51475 0.52730 Alpha virt. eigenvalues -- 0.59995 0.60452 0.85445 0.90438 0.92492 Alpha virt. eigenvalues -- 0.93941 0.98787 0.99747 1.01502 1.02088 Alpha virt. eigenvalues -- 1.09249 1.10517 1.11818 1.12338 1.12592 Alpha virt. eigenvalues -- 1.19363 1.21829 1.26814 1.30140 1.33122 Alpha virt. eigenvalues -- 1.36152 1.36958 1.39252 1.39329 1.41548 Alpha virt. eigenvalues -- 1.42683 1.46009 1.61962 1.65430 1.72439 Alpha virt. eigenvalues -- 1.76696 1.81977 1.98658 2.16890 2.23078 Alpha virt. eigenvalues -- 2.52601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197991 0.541531 -0.081541 0.000751 -0.000053 0.000000 2 C 0.541531 5.273052 0.273500 -0.078866 0.004234 -0.000050 3 C -0.081541 0.273500 5.457678 0.234145 -0.078696 0.000624 4 C 0.000751 -0.078866 0.234145 5.458187 0.273340 -0.081591 5 C -0.000053 0.004234 -0.078696 0.273340 5.272691 0.542022 6 C 0.000000 -0.000050 0.000624 -0.081591 0.542022 5.197888 7 H 0.399843 -0.054734 -0.001976 0.000080 -0.000002 0.000000 8 H 0.395926 -0.050970 0.002617 -0.000065 0.000001 0.000000 9 H -0.041498 0.398960 -0.038920 0.000237 -0.000036 0.000002 10 H 0.001339 -0.046203 0.383770 -0.047550 0.000807 0.001094 11 H 0.001468 -0.049690 0.391465 -0.045759 -0.000032 0.000197 12 H 0.000191 0.000008 -0.044742 0.391276 -0.050598 0.001514 13 H 0.001098 0.000711 -0.048562 0.383484 -0.045507 0.001348 14 H 0.000002 -0.000035 0.000171 -0.038970 0.398763 -0.041533 15 H 0.000000 0.000001 -0.000065 0.002619 -0.050956 0.395946 16 H 0.000000 -0.000002 0.000070 -0.001949 -0.054763 0.399768 7 8 9 10 11 12 1 C 0.399843 0.395926 -0.041498 0.001339 0.001468 0.000191 2 C -0.054734 -0.050970 0.398960 -0.046203 -0.049690 0.000008 3 C -0.001976 0.002617 -0.038920 0.383770 0.391465 -0.044742 4 C 0.000080 -0.000065 0.000237 -0.047550 -0.045759 0.391276 5 C -0.000002 0.000001 -0.000036 0.000807 -0.000032 -0.050598 6 C 0.000000 0.000000 0.000002 0.001094 0.000197 0.001514 7 H 0.469496 -0.021715 0.002302 0.000053 0.002195 0.000004 8 H -0.021715 0.466118 -0.002087 -0.000060 0.000057 0.000000 9 H 0.002302 -0.002087 0.457431 -0.000890 0.002161 0.001105 10 H 0.000053 -0.000060 -0.000890 0.500269 -0.022234 -0.001041 11 H 0.002195 0.000057 0.002161 -0.022234 0.501361 0.002988 12 H 0.000004 0.000000 0.001105 -0.001041 0.002988 0.501495 13 H 0.000091 -0.000010 0.000158 0.003274 -0.001052 -0.022197 14 H 0.000000 0.000000 0.000000 0.000160 0.001185 0.002206 15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 0.000057 16 H 0.000000 0.000000 0.000000 0.000084 0.000004 0.002270 13 14 15 16 1 C 0.001098 0.000002 0.000000 0.000000 2 C 0.000711 -0.000035 0.000001 -0.000002 3 C -0.048562 0.000171 -0.000065 0.000070 4 C 0.383484 -0.038970 0.002619 -0.001949 5 C -0.045507 0.398763 -0.050956 -0.054763 6 C 0.001348 -0.041533 0.395946 0.399768 7 H 0.000091 0.000000 0.000000 0.000000 8 H -0.000010 0.000000 0.000000 0.000000 9 H 0.000158 0.000000 0.000000 0.000000 10 H 0.003274 0.000160 -0.000010 0.000084 11 H -0.001052 0.001185 0.000000 0.000004 12 H -0.022197 0.002206 0.000057 0.002270 13 H 0.501234 -0.000804 -0.000059 0.000056 14 H -0.000804 0.457994 -0.002090 0.002306 15 H -0.000059 -0.002090 0.466019 -0.021709 16 H 0.000056 0.002306 -0.021709 0.469550 Mulliken atomic charges: 1 1 C -0.417048 2 C -0.211448 3 C -0.449537 4 C -0.449369 5 C -0.211216 6 C -0.417230 7 H 0.204362 8 H 0.210188 9 H 0.221074 10 H 0.227139 11 H 0.215684 12 H 0.215461 13 H 0.226737 14 H 0.220643 15 H 0.210247 16 H 0.204314 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002499 2 C 0.009626 3 C -0.006714 4 C -0.007171 5 C 0.009427 6 C -0.002669 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 907.7893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0055 Y= -0.0027 Z= 0.0102 Tot= 0.0119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7967 YY= -36.1661 ZZ= -42.0863 XY= -0.2079 XZ= 1.5997 YZ= 0.4781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2196 YY= 2.8503 ZZ= -3.0699 XY= -0.2079 XZ= 1.5997 YZ= 0.4781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1587 YYY= 0.0018 ZZZ= 0.0468 XYY= -0.0491 XXY= -0.1527 XXZ= 0.1513 XZZ= 0.0863 YZZ= -0.0077 YYZ= -0.0112 XYZ= 0.1942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.4536 YYYY= -94.7066 ZZZZ= -91.0719 XXXY= -0.9234 XXXZ= 36.7039 YYYX= -1.3669 YYYZ= 2.2824 ZZZX= 0.8720 ZZZY= -1.0713 XXYY= -183.4805 XXZZ= -215.8569 YYZZ= -32.7538 XXYZ= 5.7938 YYXZ= 0.3558 ZZXY= -0.2743 N-N= 2.130227722487D+02 E-N=-9.642255363127D+02 KE= 2.312782623747D+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 0.000331474 0.001035154 -0.000042057 2 6 -0.001195007 -0.000533198 -0.000958561 3 6 -0.004146991 0.001534719 -0.001086747 4 6 0.004002032 -0.000052398 0.001478385 5 6 0.000825271 -0.001159603 0.000153129 6 6 -0.000234832 -0.000032811 0.000026642 7 1 -0.000015153 -0.001056051 0.000072013 8 1 0.000000259 0.000713913 -0.000005529 9 1 0.000201872 0.000508749 0.000974202 10 1 -0.001183830 0.000238156 0.000689014 11 1 0.000706339 -0.001634952 -0.000156646 12 1 0.000407106 0.001206260 -0.000211385 13 1 0.000592537 -0.000077773 0.000075754 14 1 -0.000311682 -0.000738619 -0.000927050 15 1 0.000017643 0.000093113 -0.000011672 16 1 0.000002963 -0.000044658 -0.000069492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146991 RMS 0.001084108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004697201 RMS 0.001113595 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00636 0.00636 0.01700 0.01700 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09235 0.09235 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21992 0.21992 Eigenvalues --- 0.22000 0.22000 0.27194 0.31369 0.31369 Eigenvalues --- 0.35371 0.35371 0.35446 0.35446 0.36525 Eigenvalues --- 0.36525 0.36636 0.36636 0.36799 0.36799 Eigenvalues --- 0.62842 0.628421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.86410604D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02659217 RMS(Int)= 0.00045137 Iteration 2 RMS(Cart)= 0.00049148 RMS(Int)= 0.00006848 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48760 0.00001 0.00000 0.00002 0.00002 2.48762 R2 2.03098 -0.00005 0.00000 -0.00013 -0.00013 2.03085 R3 2.02850 -0.00001 0.00000 -0.00002 -0.00002 2.02848 R4 2.85314 -0.00062 0.00000 -0.00196 -0.00196 2.85117 R5 2.03268 0.00073 0.00000 0.00200 0.00200 2.03468 R6 2.93934 -0.00150 0.00000 -0.00550 -0.00550 2.93384 R7 2.04957 0.00032 0.00000 0.00089 0.00089 2.05046 R8 2.05077 -0.00011 0.00000 -0.00032 -0.00032 2.05045 R9 2.85314 -0.00065 0.00000 -0.00207 -0.00207 2.85107 R10 2.04957 0.00038 0.00000 0.00108 0.00108 2.05065 R11 2.05077 -0.00010 0.00000 -0.00028 -0.00028 2.05049 R12 2.48760 -0.00003 0.00000 -0.00005 -0.00005 2.48755 R13 2.03268 0.00080 0.00000 0.00220 0.00220 2.03488 R14 2.02850 -0.00002 0.00000 -0.00006 -0.00006 2.02844 R15 2.03098 -0.00004 0.00000 -0.00011 -0.00011 2.03087 A1 2.12666 -0.00008 0.00000 -0.00051 -0.00052 2.12614 A2 2.12705 0.00005 0.00000 0.00033 0.00032 2.12737 A3 2.02948 0.00003 0.00000 0.00020 0.00019 2.02967 A4 2.17158 0.00088 0.00000 0.00407 0.00386 2.17544 A5 2.08632 0.00023 0.00000 0.00233 0.00211 2.08844 A6 2.02524 -0.00111 0.00000 -0.00608 -0.00629 2.01896 A7 1.96167 -0.00422 0.00000 -0.01917 -0.01919 1.94248 A8 1.91009 0.00232 0.00000 0.00896 0.00877 1.91886 A9 1.91744 0.00026 0.00000 0.00203 0.00213 1.91957 A10 1.89841 -0.00036 0.00000 -0.01086 -0.01088 1.88753 A11 1.89035 0.00311 0.00000 0.02388 0.02396 1.91431 A12 1.88416 -0.00103 0.00000 -0.00443 -0.00439 1.87977 A13 1.96167 -0.00470 0.00000 -0.02145 -0.02146 1.94020 A14 1.89841 0.00218 0.00000 0.01607 0.01615 1.91456 A15 1.89035 0.00069 0.00000 -0.00369 -0.00377 1.88658 A16 1.91009 0.00139 0.00000 0.01074 0.01083 1.92093 A17 1.91744 0.00165 0.00000 0.00329 0.00313 1.92057 A18 1.88416 -0.00110 0.00000 -0.00445 -0.00446 1.87971 A19 2.17158 0.00068 0.00000 0.00304 0.00302 2.17460 A20 2.02524 -0.00091 0.00000 -0.00515 -0.00517 2.02007 A21 2.08632 0.00024 0.00000 0.00200 0.00198 2.08830 A22 2.12705 0.00003 0.00000 0.00021 0.00021 2.12726 A23 2.12666 -0.00007 0.00000 -0.00046 -0.00046 2.12620 A24 2.02947 0.00004 0.00000 0.00024 0.00024 2.02972 D1 0.01767 -0.00126 0.00000 -0.04775 -0.04780 -0.03013 D2 -3.13397 -0.00056 0.00000 -0.00807 -0.00802 3.14119 D3 -3.12738 -0.00096 0.00000 -0.03868 -0.03873 3.11707 D4 0.00416 -0.00027 0.00000 0.00100 0.00104 0.00521 D5 -1.90919 -0.00090 0.00000 -0.03048 -0.03055 -1.93974 D6 2.26276 0.00072 0.00000 -0.01030 -0.01030 2.25246 D7 0.19693 0.00043 0.00000 -0.01150 -0.01153 0.18540 D8 1.24213 -0.00159 0.00000 -0.06894 -0.06894 1.17320 D9 -0.86910 0.00004 0.00000 -0.04876 -0.04869 -0.91779 D10 -2.93494 -0.00025 0.00000 -0.04995 -0.04992 -2.98486 D11 3.14159 -0.00027 0.00000 0.00100 0.00097 -3.14063 D12 -1.02366 -0.00007 0.00000 0.01171 0.01160 -1.01206 D13 1.01995 0.00019 0.00000 0.01316 0.01303 1.03298 D14 -1.02366 -0.00033 0.00000 -0.00763 -0.00749 -1.03115 D15 1.09427 -0.00013 0.00000 0.00309 0.00314 1.09741 D16 3.13788 0.00014 0.00000 0.00454 0.00457 -3.14073 D17 1.01995 -0.00003 0.00000 -0.00566 -0.00558 1.01437 D18 3.13788 0.00017 0.00000 0.00506 0.00505 -3.14025 D19 -1.10169 0.00043 0.00000 0.00650 0.00648 -1.09521 D20 1.90918 0.00068 0.00000 0.03392 0.03391 1.94310 D21 -1.22268 0.00090 0.00000 0.04656 0.04654 -1.17614 D22 -0.20205 0.00005 0.00000 0.02026 0.02029 -0.18176 D23 2.94927 0.00027 0.00000 0.03290 0.03291 2.98219 D24 -2.26789 -0.00042 0.00000 0.01726 0.01727 -2.25062 D25 0.88344 -0.00020 0.00000 0.02990 0.02989 0.91333 D26 -3.12738 0.00004 0.00000 0.00409 0.00411 -3.12327 D27 0.01767 0.00008 0.00000 0.00537 0.00539 0.02306 D28 0.00416 -0.00020 0.00000 -0.00900 -0.00901 -0.00485 D29 -3.13397 -0.00016 0.00000 -0.00772 -0.00774 3.14148 Item Value Threshold Converged? Maximum Force 0.004697 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.099034 0.001800 NO RMS Displacement 0.026670 0.001200 NO Predicted change in Energy=-3.506360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080352 0.744559 -1.514173 2 6 0 1.916584 0.750312 -0.208021 3 6 0 0.578251 0.750113 0.488593 4 6 0 0.315425 2.102018 1.205255 5 6 0 -1.022829 2.098132 1.901885 6 6 0 -1.185479 2.106083 3.208129 7 1 0 1.245248 0.711673 -2.189788 8 1 0 3.054902 0.767322 -1.963593 9 1 0 2.778194 0.783423 0.436830 10 1 0 0.548764 -0.038497 1.233290 11 1 0 -0.212917 0.556678 -0.228325 12 1 0 1.107267 2.296361 1.921344 13 1 0 0.344232 2.889846 0.459682 14 1 0 -1.885235 2.066406 1.257855 15 1 0 -2.159726 2.086163 3.658288 16 1 0 -0.349740 2.137218 3.883056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316391 0.000000 3 C 2.503479 1.508776 0.000000 4 C 3.514676 2.527482 1.552523 0.000000 5 C 4.809506 3.861150 2.525472 1.508719 0.000000 6 C 5.900808 4.809469 3.513584 2.502845 1.316355 7 H 1.074679 2.092745 2.760450 3.784699 4.879368 8 H 1.073427 2.092388 3.485300 4.396333 5.774155 9 H 2.072416 1.076709 2.200804 2.897309 4.280493 10 H 3.241526 2.137880 1.085058 2.153378 2.735345 11 H 2.635865 2.138382 1.085051 2.173101 2.751333 12 H 3.893297 2.753081 2.173364 1.085157 2.139389 13 H 3.393003 2.737832 2.152686 1.085073 2.139070 14 H 5.015704 4.281906 2.897094 2.201576 1.076813 15 H 6.821474 5.774872 4.396420 3.484823 2.092278 16 H 6.080701 4.878181 3.782540 2.759403 2.092753 6 7 8 9 10 6 C 0.000000 7 H 6.081966 0.000000 8 H 6.820544 1.824584 0.000000 9 H 5.014003 3.042070 2.416373 0.000000 10 H 3.392169 3.572857 4.141272 2.506044 0.000000 11 H 3.893038 2.449001 3.705964 3.072554 1.752344 12 H 2.636040 4.408137 4.606948 2.699029 2.497380 13 H 3.241645 3.546259 4.210118 3.218961 3.035704 14 H 2.072391 4.849893 6.039064 4.905883 3.218007 15 H 1.073405 6.905292 7.780567 6.038044 4.210785 16 H 1.074689 6.438602 6.903007 4.846979 3.544334 11 12 13 14 15 11 H 0.000000 12 H 3.064385 0.000000 13 H 2.495484 1.752400 0.000000 14 H 2.699010 3.073787 2.507121 0.000000 15 H 4.608161 3.705995 4.140869 2.416157 0.000000 16 H 4.406845 2.448778 3.573170 3.042112 1.824604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.937811 0.238338 0.135287 2 6 0 1.866339 -0.472568 -0.146572 3 6 0 0.534035 0.107993 -0.551940 4 6 0 -0.534728 -0.107600 0.553317 5 6 0 -1.865969 0.472777 0.144423 6 6 0 -2.937440 -0.238978 -0.135119 7 1 0 2.940266 1.310852 0.067150 8 1 0 3.858711 -0.220770 0.440916 9 1 0 1.902811 -1.545704 -0.066890 10 1 0 0.182532 -0.370860 -1.459957 11 1 0 0.638624 1.168286 -0.757305 12 1 0 -0.638543 -1.167851 0.759851 13 1 0 -0.182769 0.372312 1.460617 14 1 0 -1.903921 1.546041 0.065750 15 1 0 -3.859496 0.219513 -0.438101 16 1 0 -2.938510 -1.311593 -0.068402 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5310531 1.3760605 1.3598119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3347893389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692474076 A.U. after 12 cycles Convg = 0.4747D-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 0.000208264 -0.000440318 0.000165295 2 6 -0.000073918 0.000760765 -0.000852406 3 6 0.000927125 -0.001220093 0.000652856 4 6 -0.000687115 0.000518202 -0.001000086 5 6 0.000123282 0.000185845 0.000977503 6 6 -0.000273641 0.000227049 -0.000108321 7 1 -0.000029711 0.000087615 0.000009756 8 1 -0.000015729 -0.000051854 0.000020009 9 1 -0.000048667 0.000035603 0.000186876 10 1 -0.000197369 -0.000455121 -0.000058324 11 1 0.000002002 0.000664453 0.000328937 12 1 -0.000177790 -0.000685673 -0.000291607 13 1 0.000024056 0.000540099 0.000186276 14 1 0.000199834 -0.000124075 -0.000201889 15 1 0.000008218 -0.000116615 0.000006508 16 1 0.000011161 0.000074117 -0.000021382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220093 RMS 0.000435733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000664445 RMS 0.000251529 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.27D-04 DEPred=-3.51D-04 R= 9.33D-01 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5999D-01 Trust test= 9.33D-01 RLast= 1.53D-01 DXMaxT set to 4.60D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00562 0.00636 0.01702 0.01772 Eigenvalues --- 0.03175 0.03195 0.03195 0.03236 0.04210 Eigenvalues --- 0.04536 0.05449 0.05458 0.09057 0.09089 Eigenvalues --- 0.12580 0.13468 0.15788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.21007 0.21962 Eigenvalues --- 0.22001 0.23288 0.27475 0.31369 0.31493 Eigenvalues --- 0.35368 0.35385 0.35433 0.35590 0.36510 Eigenvalues --- 0.36538 0.36636 0.36637 0.36799 0.36799 Eigenvalues --- 0.62842 0.628491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97334774D-05 EMin= 2.30116460D-03 Quartic linear search produced a step of -0.04968. Iteration 1 RMS(Cart)= 0.01163604 RMS(Int)= 0.00005545 Iteration 2 RMS(Cart)= 0.00007652 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48762 -0.00017 0.00000 -0.00026 -0.00026 2.48736 R2 2.03085 0.00001 0.00001 0.00002 0.00003 2.03088 R3 2.02848 -0.00002 0.00000 -0.00006 -0.00006 2.02842 R4 2.85117 0.00025 0.00010 0.00051 0.00061 2.85178 R5 2.03468 0.00007 -0.00010 0.00045 0.00035 2.03504 R6 2.93384 0.00046 0.00027 0.00090 0.00117 2.93502 R7 2.05046 0.00030 -0.00004 0.00091 0.00086 2.05133 R8 2.05045 -0.00034 0.00002 -0.00095 -0.00093 2.04952 R9 2.85107 0.00024 0.00010 0.00046 0.00056 2.85163 R10 2.05065 -0.00044 -0.00005 -0.00105 -0.00111 2.04954 R11 2.05049 0.00026 0.00001 0.00068 0.00069 2.05118 R12 2.48755 -0.00009 0.00000 -0.00014 -0.00014 2.48741 R13 2.03488 -0.00004 -0.00011 0.00019 0.00008 2.03496 R14 2.02844 0.00000 0.00000 -0.00001 -0.00001 2.02843 R15 2.03087 0.00000 0.00001 -0.00002 -0.00002 2.03085 A1 2.12614 -0.00003 0.00003 -0.00023 -0.00020 2.12594 A2 2.12737 0.00000 -0.00002 0.00006 0.00004 2.12741 A3 2.02967 0.00002 -0.00001 0.00017 0.00016 2.02982 A4 2.17544 0.00041 -0.00019 0.00229 0.00211 2.17755 A5 2.08844 -0.00002 -0.00011 0.00054 0.00044 2.08888 A6 2.01896 -0.00039 0.00031 -0.00273 -0.00242 2.01654 A7 1.94248 -0.00002 0.00095 -0.00260 -0.00165 1.94083 A8 1.91886 0.00001 -0.00044 0.00380 0.00337 1.92223 A9 1.91957 0.00025 -0.00011 0.00026 0.00014 1.91970 A10 1.88753 0.00031 0.00054 0.00244 0.00299 1.89051 A11 1.91431 -0.00056 -0.00119 -0.00333 -0.00453 1.90978 A12 1.87977 0.00001 0.00022 -0.00048 -0.00026 1.87952 A13 1.94020 0.00052 0.00107 -0.00044 0.00062 1.94082 A14 1.91456 -0.00066 -0.00080 -0.00426 -0.00507 1.90949 A15 1.88658 0.00032 0.00019 0.00434 0.00453 1.89111 A16 1.92093 0.00001 -0.00054 -0.00014 -0.00069 1.92024 A17 1.92057 -0.00031 -0.00016 0.00091 0.00076 1.92133 A18 1.87971 0.00011 0.00022 -0.00036 -0.00013 1.87958 A19 2.17460 0.00059 -0.00015 0.00293 0.00278 2.17738 A20 2.02007 -0.00058 0.00026 -0.00367 -0.00341 2.01667 A21 2.08830 -0.00001 -0.00010 0.00069 0.00060 2.08890 A22 2.12726 0.00003 -0.00001 0.00018 0.00017 2.12743 A23 2.12620 -0.00004 0.00002 -0.00028 -0.00026 2.12594 A24 2.02972 0.00001 -0.00001 0.00010 0.00009 2.02981 D1 -0.03013 0.00016 0.00237 0.00078 0.00315 -0.02697 D2 3.14119 -0.00001 0.00040 -0.00352 -0.00313 3.13806 D3 3.11707 0.00013 0.00192 0.00101 0.00294 3.12002 D4 0.00521 -0.00004 -0.00005 -0.00329 -0.00334 0.00186 D5 -1.93974 0.00011 0.00152 -0.02160 -0.02008 -1.95981 D6 2.25246 -0.00027 0.00051 -0.02548 -0.02497 2.22749 D7 0.18540 -0.00044 0.00057 -0.02737 -0.02680 0.15860 D8 1.17320 0.00027 0.00343 -0.01741 -0.01398 1.15921 D9 -0.91779 -0.00010 0.00242 -0.02129 -0.01888 -0.93667 D10 -2.98486 -0.00028 0.00248 -0.02318 -0.02071 -3.00556 D11 -3.14063 -0.00002 -0.00005 -0.00155 -0.00160 3.14096 D12 -1.01206 -0.00011 -0.00058 -0.00492 -0.00548 -1.01754 D13 1.03298 -0.00017 -0.00065 -0.00522 -0.00586 1.02712 D14 -1.03115 0.00018 0.00037 0.00314 0.00350 -1.02765 D15 1.09741 0.00009 -0.00016 -0.00023 -0.00038 1.09703 D16 -3.14073 0.00003 -0.00023 -0.00053 -0.00076 -3.14149 D17 1.01437 0.00006 0.00028 0.00212 0.00239 1.01676 D18 -3.14025 -0.00002 -0.00025 -0.00124 -0.00149 3.14144 D19 -1.09521 -0.00008 -0.00032 -0.00155 -0.00187 -1.09708 D20 1.94310 -0.00021 -0.00168 0.01794 0.01626 1.95936 D21 -1.17614 -0.00021 -0.00231 0.01994 0.01763 -1.15851 D22 -0.18176 0.00027 -0.00101 0.02372 0.02271 -0.15905 D23 2.98219 0.00027 -0.00164 0.02572 0.02408 3.00627 D24 -2.25062 0.00032 -0.00086 0.02368 0.02283 -2.22779 D25 0.91333 0.00032 -0.00149 0.02568 0.02420 0.93753 D26 -3.12327 0.00011 -0.00020 0.00373 0.00352 -3.11975 D27 0.02306 0.00007 -0.00027 0.00280 0.00253 0.02559 D28 -0.00485 0.00010 0.00045 0.00161 0.00205 -0.00280 D29 3.14148 0.00006 0.00038 0.00068 0.00107 -3.14064 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.033403 0.001800 NO RMS Displacement 0.011630 0.001200 NO Predicted change in Energy=-3.075875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082336 0.739285 -1.518625 2 6 0 1.916097 0.757270 -0.213034 3 6 0 0.577707 0.751627 0.484146 4 6 0 0.316859 2.099660 1.210107 5 6 0 -1.021841 2.094334 1.906515 6 6 0 -1.188569 2.111739 3.212078 7 1 0 1.248587 0.694104 -2.195225 8 1 0 3.057506 0.763985 -1.966516 9 1 0 2.776231 0.799610 0.433556 10 1 0 0.543499 -0.044845 1.220899 11 1 0 -0.213970 0.569950 -0.234539 12 1 0 1.108598 2.280995 1.928829 13 1 0 0.350840 2.896503 0.473858 14 1 0 -1.881669 2.051636 1.259606 15 1 0 -2.163906 2.087062 3.659621 16 1 0 -0.355013 2.154894 3.889027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 C 2.505025 1.509100 0.000000 4 C 3.523281 2.526837 1.553143 0.000000 5 C 4.817017 3.861568 2.526767 1.509016 0.000000 6 C 5.912867 4.817150 3.522960 2.504865 1.316281 7 H 1.074693 2.092520 2.762683 3.799999 4.892827 8 H 1.073394 2.092261 3.486445 4.402966 5.780248 9 H 2.072713 1.076894 2.199630 2.888196 4.274491 10 H 3.238498 2.140930 1.085515 2.156475 2.737964 11 H 2.636393 2.138396 1.084558 2.169976 2.749639 12 H 3.899996 2.749794 2.169775 1.084572 2.138718 13 H 3.409055 2.738278 2.156865 1.085438 2.140149 14 H 5.015392 4.274000 2.887886 2.199609 1.076856 15 H 6.830908 5.780331 4.402666 3.486326 2.092306 16 H 6.098140 4.892668 3.798992 2.762440 2.092530 6 7 8 9 10 6 C 0.000000 7 H 6.098225 0.000000 8 H 6.831064 1.824658 0.000000 9 H 5.016125 3.042255 2.416760 0.000000 10 H 3.408183 3.565543 4.139330 2.513585 0.000000 11 H 3.899504 2.449240 3.706743 3.072523 1.752151 12 H 2.636732 4.421045 4.612296 2.685394 2.496004 13 H 3.237821 3.574984 4.222452 3.206416 3.040841 14 H 2.072715 4.855641 6.038323 4.893461 3.205958 15 H 1.073399 6.918429 7.788908 6.039038 4.221662 16 H 1.074680 6.459378 6.918620 4.856106 3.572825 11 12 13 14 15 11 H 0.000000 12 H 3.058925 0.000000 13 H 2.496735 1.752138 0.000000 14 H 2.684973 3.072810 2.513025 0.000000 15 H 4.611764 3.707093 4.138627 2.416814 0.000000 16 H 4.419925 2.449579 3.565332 3.042236 1.824643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944038 0.231866 0.139671 2 6 0 1.867395 -0.465743 -0.154790 3 6 0 0.536829 0.129262 -0.545868 4 6 0 -0.536998 -0.129876 0.545919 5 6 0 -1.867267 0.465857 0.155257 6 6 0 -2.944026 -0.231355 -0.139841 7 1 0 2.952592 1.305656 0.096473 8 1 0 3.863108 -0.239715 0.431385 9 1 0 1.897987 -1.540966 -0.103195 10 1 0 0.190230 -0.309566 -1.476267 11 1 0 0.640277 1.197280 -0.703671 12 1 0 -0.640340 -1.197966 0.703397 13 1 0 -0.191014 0.308807 1.476525 14 1 0 -1.897335 1.541045 0.103443 15 1 0 -3.862944 0.240575 -0.431486 16 1 0 -2.952391 -1.305215 -0.098697 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6436270 1.3718061 1.3556439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2431049092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692513621 A.U. after 10 cycles Convg = 0.9482D-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 -0.000031253 -0.000280625 0.000095850 2 6 -0.000002938 -0.000092396 -0.000065428 3 6 0.000242001 -0.000045122 -0.000120764 4 6 -0.000276729 0.000072054 0.000056121 5 6 0.000035899 -0.000044732 0.000248288 6 6 0.000001917 0.000163956 -0.000120616 7 1 -0.000002530 0.000136046 -0.000003240 8 1 -0.000000404 -0.000046424 0.000035346 9 1 -0.000013590 0.000183288 -0.000005337 10 1 0.000155466 0.000040819 -0.000132115 11 1 -0.000111071 0.000127512 -0.000104526 12 1 0.000056869 -0.000105766 0.000130736 13 1 -0.000062197 -0.000044550 0.000040408 14 1 0.000001465 -0.000085508 -0.000022222 15 1 0.000001096 0.000054705 -0.000036801 16 1 0.000005999 -0.000033257 0.000004300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280625 RMS 0.000107924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000355172 RMS 0.000099650 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.95D-05 DEPred=-3.08D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 7.61D-02 DXNew= 7.7361D-01 2.2818D-01 Trust test= 1.29D+00 RLast= 7.61D-02 DXMaxT set to 4.60D-01 Eigenvalues --- 0.00230 0.00291 0.00636 0.01729 0.01767 Eigenvalues --- 0.03193 0.03195 0.03226 0.03290 0.04216 Eigenvalues --- 0.05027 0.05451 0.05527 0.09064 0.09212 Eigenvalues --- 0.12736 0.13709 0.15919 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.21864 0.22000 Eigenvalues --- 0.22308 0.23453 0.27290 0.31370 0.31591 Eigenvalues --- 0.35371 0.35400 0.35451 0.36481 0.36510 Eigenvalues --- 0.36634 0.36636 0.36785 0.36799 0.36921 Eigenvalues --- 0.62799 0.628581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.73919850D-06. DIIS coeffs: 1.40653 -0.40653 Iteration 1 RMS(Cart)= 0.01496441 RMS(Int)= 0.00007564 Iteration 2 RMS(Cart)= 0.00010623 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48736 -0.00013 -0.00010 -0.00028 -0.00038 2.48698 R2 2.03088 0.00000 0.00001 -0.00001 0.00000 2.03087 R3 2.02842 -0.00002 -0.00003 -0.00006 -0.00009 2.02833 R4 2.85178 -0.00007 0.00025 -0.00046 -0.00021 2.85158 R5 2.03504 -0.00001 0.00014 0.00006 0.00021 2.03524 R6 2.93502 0.00016 0.00048 0.00049 0.00097 2.93599 R7 2.05133 -0.00012 0.00035 -0.00049 -0.00014 2.05119 R8 2.04952 0.00013 -0.00038 0.00054 0.00017 2.04968 R9 2.85163 -0.00001 0.00023 -0.00017 0.00006 2.85169 R10 2.04954 0.00011 -0.00045 0.00055 0.00010 2.04964 R11 2.05118 -0.00006 0.00028 -0.00030 -0.00002 2.05117 R12 2.48741 -0.00015 -0.00006 -0.00034 -0.00039 2.48702 R13 2.03496 0.00002 0.00003 0.00017 0.00021 2.03517 R14 2.02843 -0.00002 0.00000 -0.00007 -0.00008 2.02835 R15 2.03085 0.00001 -0.00001 0.00002 0.00001 2.03086 A1 2.12594 0.00002 -0.00008 0.00020 0.00012 2.12606 A2 2.12741 -0.00004 0.00002 -0.00036 -0.00035 2.12706 A3 2.02982 0.00002 0.00006 0.00018 0.00024 2.03006 A4 2.17755 0.00001 0.00086 0.00020 0.00105 2.17860 A5 2.08888 0.00000 0.00018 0.00010 0.00028 2.08916 A6 2.01654 -0.00001 -0.00098 -0.00031 -0.00129 2.01525 A7 1.94083 0.00036 -0.00067 0.00126 0.00059 1.94141 A8 1.92223 -0.00022 0.00137 -0.00242 -0.00105 1.92119 A9 1.91970 -0.00005 0.00006 0.00047 0.00052 1.92023 A10 1.89051 -0.00005 0.00121 -0.00115 0.00007 1.89058 A11 1.90978 -0.00014 -0.00184 0.00099 -0.00085 1.90893 A12 1.87952 0.00011 -0.00010 0.00082 0.00071 1.88023 A13 1.94082 0.00035 0.00025 0.00106 0.00131 1.94213 A14 1.90949 -0.00009 -0.00206 0.00093 -0.00113 1.90837 A15 1.89111 -0.00014 0.00184 -0.00165 0.00019 1.89131 A16 1.92024 -0.00012 -0.00028 0.00002 -0.00026 1.91998 A17 1.92133 -0.00012 0.00031 -0.00107 -0.00076 1.92057 A18 1.87958 0.00010 -0.00005 0.00068 0.00063 1.88021 A19 2.17738 0.00007 0.00113 0.00051 0.00163 2.17901 A20 2.01667 -0.00005 -0.00139 -0.00049 -0.00188 2.01479 A21 2.08890 -0.00001 0.00024 0.00008 0.00032 2.08922 A22 2.12743 -0.00004 0.00007 -0.00037 -0.00030 2.12713 A23 2.12594 0.00002 -0.00011 0.00017 0.00007 2.12600 A24 2.02981 0.00002 0.00004 0.00020 0.00023 2.03004 D1 -0.02697 0.00013 0.00128 0.00358 0.00487 -0.02210 D2 3.13806 0.00010 -0.00127 0.00391 0.00264 3.14070 D3 3.12002 0.00005 0.00120 0.00065 0.00185 3.12186 D4 0.00186 0.00003 -0.00136 0.00098 -0.00038 0.00148 D5 -1.95981 -0.00009 -0.00816 -0.01994 -0.02810 -1.98791 D6 2.22749 -0.00011 -0.01015 -0.01773 -0.02788 2.19962 D7 0.15860 -0.00007 -0.01089 -0.01754 -0.02843 0.13017 D8 1.15921 -0.00007 -0.00569 -0.02025 -0.02594 1.13327 D9 -0.93667 -0.00009 -0.00767 -0.01804 -0.02571 -0.96238 D10 -3.00556 -0.00005 -0.00842 -0.01785 -0.02627 -3.03183 D11 3.14096 0.00004 -0.00065 0.00139 0.00074 -3.14148 D12 -1.01754 0.00006 -0.00223 0.00273 0.00051 -1.01704 D13 1.02712 0.00006 -0.00238 0.00313 0.00075 1.02787 D14 -1.02765 -0.00005 0.00142 -0.00157 -0.00015 -1.02780 D15 1.09703 -0.00003 -0.00016 -0.00023 -0.00038 1.09665 D16 -3.14149 -0.00003 -0.00031 0.00017 -0.00014 3.14155 D17 1.01676 -0.00003 0.00097 -0.00070 0.00027 1.01703 D18 3.14144 -0.00001 -0.00061 0.00065 0.00004 3.14148 D19 -1.09708 -0.00001 -0.00076 0.00104 0.00028 -1.09680 D20 1.95936 0.00013 0.00661 0.02172 0.02833 1.98768 D21 -1.15851 0.00007 0.00717 0.01718 0.02435 -1.13416 D22 -0.15905 0.00009 0.00923 0.01983 0.02906 -0.12999 D23 3.00627 0.00002 0.00979 0.01529 0.02508 3.03135 D24 -2.22779 0.00011 0.00928 0.01963 0.02891 -2.19888 D25 0.93753 0.00005 0.00984 0.01510 0.02494 0.96246 D26 -3.11975 -0.00008 0.00143 -0.00473 -0.00330 -3.12305 D27 0.02559 -0.00006 0.00103 -0.00379 -0.00276 0.02284 D28 -0.00280 -0.00002 0.00084 -0.00003 0.00081 -0.00199 D29 -3.14064 0.00000 0.00043 0.00092 0.00135 -3.13929 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.040712 0.001800 NO RMS Displacement 0.014955 0.001200 NO Predicted change in Energy=-1.459196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085974 0.731697 -1.523901 2 6 0 1.915609 0.764295 -0.219330 3 6 0 0.576027 0.754986 0.475279 4 6 0 0.318022 2.094928 1.218137 5 6 0 -1.021364 2.086563 1.913263 6 6 0 -1.191777 2.119418 3.217842 7 1 0 1.254627 0.674899 -2.202574 8 1 0 3.062425 0.758183 -1.968780 9 1 0 2.773330 0.820487 0.429588 10 1 0 0.538616 -0.050621 1.201763 11 1 0 -0.215484 0.585670 -0.246732 12 1 0 1.109719 2.263660 1.940049 13 1 0 0.355327 2.901055 0.492239 14 1 0 -1.879047 2.031472 1.264265 15 1 0 -2.168288 2.094683 3.662717 16 1 0 -0.360424 2.176438 3.896483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316051 0.000000 3 C 2.505434 1.508989 0.000000 4 C 3.535933 2.527682 1.553657 0.000000 5 C 4.827556 3.862920 2.528350 1.509047 0.000000 6 C 5.929042 4.827665 3.536730 2.505776 1.316073 7 H 1.074691 2.092401 2.763658 3.820337 4.910503 8 H 1.073348 2.091841 3.486489 4.413057 5.788970 9 H 2.072790 1.077004 2.198753 2.876551 4.266607 10 H 3.230415 2.140024 1.085440 2.156922 2.739950 11 H 2.636131 2.138741 1.084646 2.169869 2.750945 12 H 3.911384 2.749631 2.169441 1.084625 2.138596 13 H 3.430170 2.739808 2.157454 1.085430 2.139622 14 H 5.018433 4.266873 2.877378 2.198469 1.076965 15 H 6.845251 5.789510 4.414273 3.486790 2.091911 16 H 6.119861 4.910640 3.821270 2.764140 2.092386 6 7 8 9 10 6 C 0.000000 7 H 6.119839 0.000000 8 H 6.844869 1.824754 0.000000 9 H 5.018331 3.042355 2.416532 0.000000 10 H 3.430438 3.553668 4.132326 2.519728 0.000000 11 H 3.912647 2.448367 3.706736 3.073362 1.752618 12 H 2.636369 4.439198 4.621522 2.670551 2.495420 13 H 3.230077 3.609228 4.239917 3.190520 3.041284 14 H 2.072809 4.866125 6.040860 4.879321 3.191256 15 H 1.073359 6.937850 7.801304 6.041215 4.240985 16 H 1.074687 6.485484 6.937482 4.866043 3.609651 11 12 13 14 15 11 H 0.000000 12 H 3.058402 0.000000 13 H 2.496580 1.752578 0.000000 14 H 2.672246 3.072998 2.518854 0.000000 15 H 4.623240 3.706948 4.131682 2.416656 0.000000 16 H 4.440471 2.448788 3.553343 3.042335 1.824747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952509 -0.222282 -0.145144 2 6 0 1.869194 0.457140 0.165992 3 6 0 0.541776 -0.158828 0.534222 4 6 0 -0.541347 0.158481 -0.533491 5 6 0 -1.869294 -0.456971 -0.166069 6 6 0 -2.952716 0.222429 0.144830 7 1 0 2.968775 -1.296829 -0.138409 8 1 0 3.868881 0.265754 -0.417466 9 1 0 1.891248 1.533781 0.148842 10 1 0 0.203127 0.229348 1.489638 11 1 0 0.645853 -1.233969 0.632685 12 1 0 -0.645075 1.233682 -0.631444 13 1 0 -0.203344 -0.229390 -1.489247 14 1 0 -1.891573 -1.533585 -0.149999 15 1 0 -3.869609 -0.265582 0.415481 16 1 0 -2.969017 1.296970 0.137874 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8172240 1.3662254 1.3495328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1346557512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692531752 A.U. after 12 cycles Convg = 0.7175D-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 -0.000053829 0.000029916 -0.000103399 2 6 -0.000036873 -0.000096369 0.000271490 3 6 -0.000012197 0.000420250 -0.000033711 4 6 -0.000041342 -0.000338305 0.000168549 5 6 0.000020804 0.000032113 -0.000323888 6 6 0.000091948 0.000118904 0.000063819 7 1 0.000023094 0.000023369 0.000000203 8 1 0.000018704 -0.000095645 -0.000008168 9 1 -0.000001238 0.000050279 -0.000091144 10 1 0.000088768 -0.000031674 -0.000032791 11 1 -0.000001476 -0.000034929 -0.000096262 12 1 0.000025109 0.000066453 0.000106679 13 1 -0.000043544 -0.000013075 -0.000024064 14 1 -0.000051232 -0.000086739 0.000099909 15 1 -0.000010730 0.000046855 -0.000005247 16 1 -0.000015967 -0.000091403 0.000008023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420250 RMS 0.000116053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269378 RMS 0.000076196 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.81D-05 DEPred=-1.46D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 9.38D-02 DXNew= 7.7361D-01 2.8143D-01 Trust test= 1.24D+00 RLast= 9.38D-02 DXMaxT set to 4.60D-01 Eigenvalues --- 0.00215 0.00230 0.00636 0.01723 0.01775 Eigenvalues --- 0.03194 0.03223 0.03253 0.03288 0.04225 Eigenvalues --- 0.05078 0.05452 0.05530 0.09084 0.09308 Eigenvalues --- 0.12725 0.13822 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16486 0.21920 0.22014 Eigenvalues --- 0.22482 0.23900 0.27839 0.31382 0.31770 Eigenvalues --- 0.35374 0.35400 0.35478 0.36489 0.36538 Eigenvalues --- 0.36634 0.36639 0.36797 0.36805 0.37166 Eigenvalues --- 0.62854 0.630851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.02549477D-06. DIIS coeffs: 1.40036 -0.50199 0.10162 Iteration 1 RMS(Cart)= 0.00652692 RMS(Int)= 0.00001411 Iteration 2 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48698 0.00011 -0.00013 0.00028 0.00015 2.48713 R2 2.03087 -0.00002 0.00000 -0.00006 -0.00007 2.03080 R3 2.02833 0.00002 -0.00003 0.00007 0.00005 2.02838 R4 2.85158 -0.00008 -0.00015 -0.00012 -0.00026 2.85131 R5 2.03524 -0.00005 0.00005 -0.00014 -0.00009 2.03515 R6 2.93599 -0.00018 0.00027 -0.00092 -0.00065 2.93533 R7 2.05119 0.00000 -0.00014 0.00030 0.00015 2.05134 R8 2.04968 0.00007 0.00016 -0.00005 0.00011 2.04979 R9 2.85169 -0.00010 -0.00003 -0.00033 -0.00036 2.85132 R10 2.04964 0.00010 0.00015 0.00004 0.00020 2.04984 R11 2.05117 0.00000 -0.00008 0.00022 0.00014 2.05131 R12 2.48702 0.00006 -0.00014 0.00021 0.00007 2.48708 R13 2.03517 -0.00001 0.00007 -0.00007 0.00000 2.03517 R14 2.02835 0.00001 -0.00003 0.00004 0.00001 2.02837 R15 2.03086 -0.00001 0.00001 -0.00005 -0.00005 2.03082 A1 2.12606 0.00002 0.00007 0.00004 0.00011 2.12617 A2 2.12706 0.00000 -0.00014 0.00008 -0.00006 2.12700 A3 2.03006 -0.00001 0.00008 -0.00013 -0.00005 2.03001 A4 2.17860 -0.00008 0.00021 -0.00015 0.00006 2.17866 A5 2.08916 -0.00003 0.00007 -0.00030 -0.00023 2.08893 A6 2.01525 0.00011 -0.00027 0.00050 0.00022 2.01547 A7 1.94141 0.00027 0.00040 0.00084 0.00125 1.94266 A8 1.92119 -0.00014 -0.00076 -0.00035 -0.00112 1.92007 A9 1.92023 -0.00012 0.00020 -0.00085 -0.00066 1.91957 A10 1.89058 -0.00005 -0.00028 0.00053 0.00026 1.89084 A11 1.90893 -0.00001 0.00012 0.00009 0.00021 1.90914 A12 1.88023 0.00005 0.00031 -0.00027 0.00004 1.88027 A13 1.94213 0.00014 0.00046 0.00040 0.00086 1.94299 A14 1.90837 0.00006 0.00006 0.00057 0.00063 1.90899 A15 1.89131 -0.00009 -0.00038 0.00005 -0.00033 1.89098 A16 1.91998 -0.00009 -0.00004 -0.00027 -0.00030 1.91968 A17 1.92057 -0.00005 -0.00038 -0.00058 -0.00096 1.91960 A18 1.88021 0.00003 0.00027 -0.00017 0.00009 1.88030 A19 2.17901 -0.00017 0.00037 -0.00069 -0.00032 2.17869 A20 2.01479 0.00020 -0.00041 0.00101 0.00060 2.01539 A21 2.08922 -0.00003 0.00007 -0.00033 -0.00026 2.08895 A22 2.12713 -0.00002 -0.00014 -0.00003 -0.00017 2.12696 A23 2.12600 0.00003 0.00005 0.00013 0.00019 2.12619 A24 2.03004 -0.00001 0.00008 -0.00010 -0.00001 2.03003 D1 -0.02210 0.00003 0.00163 0.00077 0.00240 -0.01971 D2 3.14070 0.00000 0.00137 -0.00212 -0.00075 3.13995 D3 3.12186 0.00010 0.00044 0.00444 0.00488 3.12675 D4 0.00148 0.00007 0.00019 0.00155 0.00174 0.00322 D5 -1.98791 -0.00006 -0.00921 -0.00377 -0.01298 -2.00089 D6 2.19962 -0.00008 -0.00862 -0.00474 -0.01337 2.18625 D7 0.13017 0.00003 -0.00866 -0.00367 -0.01233 0.11784 D8 1.13327 -0.00003 -0.00896 -0.00100 -0.00996 1.12332 D9 -0.96238 -0.00005 -0.00838 -0.00197 -0.01035 -0.97273 D10 -3.03183 0.00006 -0.00841 -0.00090 -0.00931 -3.04114 D11 -3.14148 0.00000 0.00046 -0.00101 -0.00055 3.14116 D12 -1.01704 0.00002 0.00076 -0.00070 0.00006 -1.01698 D13 1.02787 0.00004 0.00089 -0.00056 0.00033 1.02820 D14 -1.02780 -0.00004 -0.00041 -0.00057 -0.00099 -1.02879 D15 1.09665 -0.00002 -0.00011 -0.00027 -0.00038 1.09626 D16 3.14155 0.00000 0.00002 -0.00013 -0.00011 3.14144 D17 1.01703 -0.00002 -0.00013 -0.00055 -0.00068 1.01635 D18 3.14148 0.00000 0.00017 -0.00024 -0.00007 3.14141 D19 -1.09680 0.00002 0.00030 -0.00011 0.00020 -1.09661 D20 1.98768 0.00008 0.00969 0.00285 0.01254 2.00022 D21 -1.13416 0.00007 0.00796 0.00380 0.01176 -1.12240 D22 -0.12999 -0.00003 0.00933 0.00205 0.01138 -0.11861 D23 3.03135 -0.00004 0.00759 0.00300 0.01060 3.04195 D24 -2.19888 0.00003 0.00926 0.00279 0.01204 -2.18684 D25 0.96246 0.00002 0.00752 0.00374 0.01126 0.97372 D26 -3.12305 -0.00005 -0.00168 -0.00009 -0.00177 -3.12482 D27 0.02284 -0.00008 -0.00136 -0.00212 -0.00348 0.01935 D28 -0.00199 -0.00003 0.00011 -0.00106 -0.00095 -0.00294 D29 -3.13929 -0.00007 0.00043 -0.00309 -0.00266 3.14123 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.017515 0.001800 NO RMS Displacement 0.006525 0.001200 NO Predicted change in Energy=-2.828990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087230 0.728648 -1.526308 2 6 0 1.915812 0.768445 -0.221993 3 6 0 0.575959 0.757882 0.471773 4 6 0 0.318428 2.093268 1.222237 5 6 0 -1.021608 2.083397 1.915671 6 6 0 -1.193356 2.122642 3.219933 7 1 0 1.256597 0.666544 -2.205333 8 1 0 3.064114 0.751982 -1.970472 9 1 0 2.773090 0.829118 0.427028 10 1 0 0.537606 -0.052238 1.193293 11 1 0 -0.214983 0.593328 -0.252047 12 1 0 1.109355 2.257598 1.946162 13 1 0 0.356908 2.903492 0.500864 14 1 0 -1.878678 2.022203 1.266406 15 1 0 -2.170322 2.098087 3.663836 16 1 0 -0.362860 2.183413 3.899257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316133 0.000000 3 C 2.505419 1.508851 0.000000 4 C 3.541941 2.528357 1.553311 0.000000 5 C 4.831918 3.863566 2.528646 1.508855 0.000000 6 C 5.935678 4.831939 3.541953 2.505423 1.316107 7 H 1.074655 2.092507 2.763784 3.829351 4.917352 8 H 1.073373 2.091901 3.486476 4.419415 5.793781 9 H 2.072684 1.076956 2.198741 2.873290 4.264857 10 H 3.226043 2.139161 1.085521 2.156866 2.741152 11 H 2.634813 2.138191 1.084704 2.169760 2.751354 12 H 3.918160 2.751153 2.169673 1.084729 2.138289 13 H 3.439969 2.740644 2.156959 1.085505 2.138817 14 H 5.020057 4.264435 2.873185 2.198699 1.076967 15 H 6.851256 5.793454 4.418990 3.486447 2.091852 16 H 6.128299 4.917234 3.828991 2.763823 2.092503 6 7 8 9 10 6 C 0.000000 7 H 6.128295 0.000000 8 H 6.851647 1.824713 0.000000 9 H 5.020579 3.042286 2.416330 0.000000 10 H 3.440000 3.547429 4.127884 2.522170 0.000000 11 H 3.917992 2.446678 3.705488 3.073324 1.752756 12 H 2.634992 4.448375 4.629037 2.667646 2.495806 13 H 3.225892 3.624483 4.250349 3.185344 3.041126 14 H 2.072685 4.870393 6.043347 4.875137 3.185448 15 H 1.073366 6.945518 7.807481 6.043553 4.249747 16 H 1.074661 6.495348 6.945997 4.870798 3.623702 11 12 13 14 15 11 H 0.000000 12 H 3.058723 0.000000 13 H 2.496156 1.752782 0.000000 14 H 2.667445 3.073406 2.522017 0.000000 15 H 4.628368 3.705689 4.127949 2.416296 0.000000 16 H 4.447872 2.446938 3.547627 3.042301 1.824725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956089 0.219054 -0.146641 2 6 0 -1.870003 -0.454007 0.168974 3 6 0 -0.543737 0.169457 0.528063 4 6 0 0.543738 -0.169773 -0.527918 5 6 0 1.870060 0.453998 -0.169553 6 6 0 2.956153 -0.218739 0.146620 7 1 0 -2.975069 1.293523 -0.152824 8 1 0 -3.872802 -0.274489 -0.407755 9 1 0 -1.889920 -1.530773 0.165468 10 1 0 -0.209359 -0.198584 1.492995 11 1 0 -0.648725 1.246423 0.603577 12 1 0 0.648751 -1.246780 -0.603187 13 1 0 0.209422 0.198071 -1.492928 14 1 0 1.889525 1.530782 -0.165636 15 1 0 3.872381 0.275101 0.408849 16 1 0 2.975068 -1.293207 0.154174 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8980944 1.3640107 1.3468721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0959761374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692534898 A.U. after 13 cycles Convg = 0.4062D-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 -0.000019603 -0.000105479 0.000001121 2 6 0.000034887 -0.000143282 0.000090319 3 6 -0.000038423 0.000313588 0.000003642 4 6 0.000003008 -0.000202609 0.000012285 5 6 -0.000014434 -0.000034563 -0.000109873 6 6 0.000021664 -0.000050356 0.000036707 7 1 -0.000000057 0.000052038 -0.000006553 8 1 -0.000001545 0.000044975 -0.000000851 9 1 0.000017194 0.000042975 -0.000043727 10 1 0.000036887 -0.000013339 -0.000016562 11 1 -0.000015950 -0.000039600 -0.000029439 12 1 -0.000006984 0.000048512 0.000024131 13 1 0.000012550 0.000006197 -0.000015085 14 1 -0.000017230 0.000026274 0.000048173 15 1 -0.000004909 0.000033171 0.000005642 16 1 -0.000007054 0.000021499 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313588 RMS 0.000068007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127355 RMS 0.000036293 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.15D-06 DEPred=-2.83D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 4.08D-02 DXNew= 7.7361D-01 1.2248D-01 Trust test= 1.11D+00 RLast= 4.08D-02 DXMaxT set to 4.60D-01 Eigenvalues --- 0.00202 0.00231 0.00637 0.01716 0.01846 Eigenvalues --- 0.03149 0.03195 0.03237 0.03648 0.04258 Eigenvalues --- 0.05006 0.05451 0.05549 0.09032 0.09150 Eigenvalues --- 0.12698 0.13848 0.15981 0.15999 0.16000 Eigenvalues --- 0.16002 0.16010 0.16097 0.21399 0.21923 Eigenvalues --- 0.22079 0.22829 0.27758 0.31385 0.31704 Eigenvalues --- 0.35353 0.35402 0.35477 0.36447 0.36512 Eigenvalues --- 0.36634 0.36638 0.36759 0.36803 0.36835 Eigenvalues --- 0.62887 0.630321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.44343526D-07. DIIS coeffs: 0.92069 0.22293 -0.24939 0.10577 Iteration 1 RMS(Cart)= 0.00076890 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48713 0.00000 -0.00004 0.00007 0.00003 2.48717 R2 2.03080 0.00000 0.00000 -0.00001 0.00000 2.03080 R3 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R4 2.85131 0.00001 -0.00007 0.00010 0.00002 2.85134 R5 2.03515 -0.00001 0.00000 -0.00004 -0.00004 2.03511 R6 2.93533 -0.00013 0.00007 -0.00057 -0.00050 2.93483 R7 2.05134 0.00000 -0.00012 0.00017 0.00005 2.05139 R8 2.04979 0.00004 0.00011 -0.00004 0.00007 2.04986 R9 2.85132 0.00001 -0.00002 0.00002 0.00000 2.85133 R10 2.04984 0.00002 0.00012 -0.00009 0.00003 2.04987 R11 2.05131 0.00002 -0.00009 0.00017 0.00008 2.05139 R12 2.48708 0.00004 -0.00005 0.00013 0.00008 2.48716 R13 2.03517 -0.00002 0.00002 -0.00007 -0.00005 2.03512 R14 2.02837 0.00001 -0.00001 0.00003 0.00002 2.02839 R15 2.03082 0.00000 0.00001 -0.00002 -0.00002 2.03080 A1 2.12617 0.00001 0.00003 0.00002 0.00005 2.12621 A2 2.12700 0.00000 -0.00005 0.00004 -0.00001 2.12698 A3 2.03001 0.00000 0.00002 -0.00005 -0.00003 2.02998 A4 2.17866 -0.00006 -0.00008 -0.00015 -0.00023 2.17843 A5 2.08893 -0.00002 0.00001 -0.00019 -0.00018 2.08875 A6 2.01547 0.00008 0.00005 0.00033 0.00039 2.01586 A7 1.94266 0.00013 0.00016 0.00053 0.00069 1.94335 A8 1.92007 -0.00007 -0.00042 -0.00019 -0.00061 1.91946 A9 1.91957 -0.00004 0.00011 -0.00027 -0.00016 1.91941 A10 1.89084 -0.00002 -0.00033 0.00039 0.00006 1.89090 A11 1.90914 -0.00001 0.00034 -0.00018 0.00016 1.90930 A12 1.88027 0.00001 0.00013 -0.00029 -0.00017 1.88010 A13 1.94299 0.00005 0.00005 0.00029 0.00034 1.94333 A14 1.90899 0.00003 0.00032 -0.00001 0.00031 1.90931 A15 1.89098 -0.00003 -0.00043 0.00032 -0.00011 1.89087 A16 1.91968 -0.00004 0.00006 -0.00032 -0.00026 1.91941 A17 1.91960 0.00000 -0.00011 0.00001 -0.00010 1.91950 A18 1.88030 -0.00001 0.00010 -0.00029 -0.00020 1.88010 A19 2.17869 -0.00006 -0.00003 -0.00023 -0.00026 2.17843 A20 2.01539 0.00008 0.00004 0.00042 0.00046 2.01585 A21 2.08895 -0.00002 0.00000 -0.00019 -0.00019 2.08877 A22 2.12696 0.00000 -0.00005 0.00006 0.00001 2.12698 A23 2.12619 0.00000 0.00002 0.00001 0.00003 2.12622 A24 2.03003 -0.00001 0.00003 -0.00007 -0.00005 2.02998 D1 -0.01971 0.00003 0.00018 0.00060 0.00078 -0.01893 D2 3.13995 0.00006 0.00077 0.00094 0.00171 -3.14152 D3 3.12675 -0.00005 -0.00043 -0.00069 -0.00112 3.12563 D4 0.00322 -0.00002 0.00016 -0.00035 -0.00018 0.00304 D5 -2.00089 0.00000 -0.00088 0.00016 -0.00073 -2.00162 D6 2.18625 -0.00001 -0.00030 -0.00054 -0.00085 2.18541 D7 0.11784 0.00005 -0.00027 0.00010 -0.00017 0.11767 D8 1.12332 -0.00003 -0.00146 -0.00017 -0.00163 1.12168 D9 -0.97273 -0.00004 -0.00088 -0.00088 -0.00175 -0.97448 D10 -3.04114 0.00002 -0.00084 -0.00023 -0.00108 -3.04222 D11 3.14116 0.00002 0.00032 0.00016 0.00048 -3.14155 D12 -1.01698 0.00002 0.00065 -0.00006 0.00059 -1.01639 D13 1.02820 0.00001 0.00070 -0.00024 0.00046 1.02866 D14 -1.02879 0.00000 -0.00031 0.00051 0.00019 -1.02859 D15 1.09626 0.00000 0.00002 0.00029 0.00030 1.09657 D16 3.14144 -0.00001 0.00007 0.00011 0.00018 -3.14157 D17 1.01635 0.00000 -0.00016 0.00028 0.00012 1.01647 D18 3.14141 -0.00001 0.00017 0.00006 0.00023 -3.14155 D19 -1.09661 -0.00001 0.00022 -0.00012 0.00010 -1.09650 D20 2.00022 0.00003 0.00135 0.00022 0.00157 2.00180 D21 -1.12240 0.00001 0.00070 -0.00012 0.00058 -1.12182 D22 -0.11861 -0.00002 0.00087 0.00026 0.00113 -0.11749 D23 3.04195 -0.00004 0.00022 -0.00008 0.00013 3.04208 D24 -2.18684 0.00002 0.00078 0.00081 0.00159 -2.18525 D25 0.97372 0.00000 0.00013 0.00047 0.00060 0.97432 D26 -3.12482 -0.00004 -0.00071 -0.00064 -0.00134 -3.12616 D27 0.01935 0.00001 -0.00039 0.00008 -0.00031 0.01905 D28 -0.00294 -0.00002 -0.00003 -0.00028 -0.00030 -0.00324 D29 3.14123 0.00003 0.00029 0.00044 0.00073 -3.14122 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002483 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-4.136929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087554 0.728045 -1.526397 2 6 0 1.916049 0.768144 -0.222084 3 6 0 0.575974 0.758106 0.471288 4 6 0 0.318158 2.092717 1.222485 5 6 0 -1.021889 2.082637 1.915896 6 6 0 -1.193356 2.122927 3.220207 7 1 0 1.256955 0.666771 -2.205534 8 1 0 3.064447 0.752018 -1.970517 9 1 0 2.773357 0.829554 0.426795 10 1 0 0.537469 -0.052588 1.192193 11 1 0 -0.214723 0.593809 -0.252914 12 1 0 1.108877 2.257038 1.946662 13 1 0 0.356646 2.903389 0.501552 14 1 0 -1.879220 2.021334 1.267030 15 1 0 -2.170255 2.099401 3.664338 16 1 0 -0.362749 2.184510 3.899307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316151 0.000000 3 C 2.505298 1.508862 0.000000 4 C 3.542519 2.528740 1.553046 0.000000 5 C 4.832487 3.863978 2.528724 1.508856 0.000000 6 C 5.936354 4.832514 3.542572 2.505290 1.316150 7 H 1.074652 2.092548 2.763594 3.829618 4.917722 8 H 1.073377 2.091912 3.486394 4.419823 5.794212 9 H 2.072580 1.076936 2.198994 2.873448 4.265153 10 H 3.225349 2.138752 1.085547 2.156699 2.741265 11 H 2.634436 2.138114 1.084741 2.169675 2.751702 12 H 3.918899 2.751689 2.169681 1.084745 2.138113 13 H 3.441038 2.741288 2.156678 1.085548 2.138776 14 H 5.021068 4.265209 2.873487 2.198988 1.076940 15 H 6.852246 5.794342 4.420002 3.486386 2.091907 16 H 6.128910 4.917812 3.829771 2.763592 2.092549 6 7 8 9 10 6 C 0.000000 7 H 6.128872 0.000000 8 H 6.852145 1.824699 0.000000 9 H 5.021033 3.042224 2.416164 0.000000 10 H 3.441142 3.546785 4.127437 2.522539 0.000000 11 H 3.918991 2.446198 3.705151 3.073467 1.752699 12 H 2.634422 4.448776 4.629647 2.667995 2.496018 13 H 3.225323 3.625097 4.251083 3.185415 3.040968 14 H 2.072590 4.871256 6.044230 4.875736 3.185458 15 H 1.073377 6.946480 7.808273 6.044294 4.251391 16 H 1.074652 6.495849 6.946405 4.871284 3.625392 11 12 13 14 15 11 H 0.000000 12 H 3.058821 0.000000 13 H 2.495965 1.752702 0.000000 14 H 2.668072 3.073464 2.522513 0.000000 15 H 4.629879 3.705127 4.127328 2.416170 0.000000 16 H 4.448953 2.446174 3.546697 3.042234 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956466 -0.218754 -0.146644 2 6 0 1.870259 0.453967 0.169354 3 6 0 0.544024 -0.170207 0.527363 4 6 0 -0.544004 0.170165 -0.527291 5 6 0 -1.870241 -0.453966 -0.169235 6 6 0 -2.956476 0.218796 0.146575 7 1 0 2.975318 -1.293211 -0.154634 8 1 0 3.872961 0.275098 -0.407956 9 1 0 1.890096 1.530716 0.166078 10 1 0 0.210217 0.196424 1.493058 11 1 0 0.649376 -1.247270 0.601519 12 1 0 -0.649332 1.247232 -0.601479 13 1 0 -0.210181 -0.196498 -1.492970 14 1 0 -1.890131 -1.530718 -0.166056 15 1 0 -3.873108 -0.275027 0.407461 16 1 0 -2.975383 1.293254 0.154257 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9067773 1.3637481 1.3465298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0911026684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535270 A.U. after 13 cycles Convg = 0.4050D-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 -0.000008336 0.000033274 0.000003976 2 6 0.000012567 0.000014154 0.000002267 3 6 -0.000020413 0.000065604 0.000020994 4 6 0.000031419 -0.000084823 -0.000022525 5 6 -0.000015790 0.000010439 -0.000008562 6 6 0.000003871 0.000014348 -0.000004604 7 1 -0.000000051 -0.000014528 -0.000001283 8 1 -0.000000365 -0.000013210 0.000001278 9 1 0.000004953 -0.000012067 -0.000002666 10 1 -0.000006065 -0.000002896 0.000001812 11 1 -0.000003646 -0.000020259 -0.000010064 12 1 0.000001660 0.000019277 0.000008585 13 1 0.000000484 0.000004760 0.000002346 14 1 -0.000002645 0.000000108 0.000006749 15 1 0.000001440 -0.000009854 0.000000205 16 1 0.000000918 -0.000004327 0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084823 RMS 0.000019295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000054464 RMS 0.000009542 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.72D-07 DEPred=-4.14D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 5.06D-03 DXMaxT set to 4.60D-01 Eigenvalues --- 0.00212 0.00231 0.00637 0.01714 0.01922 Eigenvalues --- 0.03193 0.03198 0.03245 0.04112 0.04608 Eigenvalues --- 0.04975 0.05452 0.05544 0.08506 0.09172 Eigenvalues --- 0.12784 0.13602 0.15262 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16030 0.20327 0.22013 Eigenvalues --- 0.22195 0.22730 0.27102 0.31387 0.31713 Eigenvalues --- 0.35279 0.35401 0.35481 0.36415 0.36519 Eigenvalues --- 0.36632 0.36640 0.36740 0.36803 0.36841 Eigenvalues --- 0.62914 0.630291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.67791972D-08. DIIS coeffs: 0.97281 0.09310 -0.11200 0.04388 0.00220 Iteration 1 RMS(Cart)= 0.00027033 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48717 -0.00001 0.00003 -0.00004 -0.00001 2.48716 R2 2.03080 0.00000 0.00000 0.00001 0.00001 2.03080 R3 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02838 R4 2.85134 0.00001 -0.00001 0.00004 0.00003 2.85137 R5 2.03511 0.00000 -0.00002 0.00002 0.00000 2.03512 R6 2.93483 -0.00005 -0.00008 -0.00015 -0.00022 2.93461 R7 2.05139 0.00000 0.00001 0.00000 0.00001 2.05140 R8 2.04986 0.00001 0.00000 0.00004 0.00004 2.04990 R9 2.85133 0.00001 -0.00003 0.00007 0.00004 2.85136 R10 2.04987 0.00001 0.00001 0.00001 0.00002 2.04989 R11 2.05139 0.00000 0.00001 0.00000 0.00001 2.05140 R12 2.48716 0.00000 0.00002 -0.00002 0.00000 2.48716 R13 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00001 0.00000 2.03080 A1 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A2 2.12698 0.00000 0.00001 -0.00002 -0.00001 2.12698 A3 2.02998 0.00000 -0.00001 0.00001 0.00000 2.02998 A4 2.17843 -0.00001 -0.00004 -0.00005 -0.00009 2.17834 A5 2.08875 0.00000 -0.00002 0.00001 -0.00001 2.08874 A6 2.01586 0.00001 0.00007 0.00004 0.00011 2.01596 A7 1.94335 -0.00001 0.00004 0.00000 0.00004 1.94338 A8 1.91946 0.00001 -0.00002 -0.00001 -0.00003 1.91944 A9 1.91941 -0.00001 -0.00006 0.00003 -0.00004 1.91938 A10 1.89090 0.00000 0.00001 -0.00003 -0.00002 1.89088 A11 1.90930 0.00002 0.00006 0.00009 0.00015 1.90945 A12 1.88010 -0.00001 -0.00003 -0.00008 -0.00010 1.88000 A13 1.94333 0.00000 -0.00001 0.00006 0.00005 1.94338 A14 1.90931 0.00001 0.00010 0.00006 0.00016 1.90946 A15 1.89087 0.00000 -0.00004 0.00004 0.00000 1.89087 A16 1.91941 -0.00001 0.00000 -0.00006 -0.00006 1.91936 A17 1.91950 0.00000 -0.00003 -0.00002 -0.00004 1.91946 A18 1.88010 -0.00001 -0.00002 -0.00008 -0.00010 1.88000 A19 2.17843 -0.00001 -0.00010 0.00001 -0.00009 2.17834 A20 2.01585 0.00001 0.00012 -0.00001 0.00011 2.01596 A21 2.08877 0.00000 -0.00003 0.00000 -0.00003 2.08874 A22 2.12698 0.00000 0.00000 0.00000 0.00001 2.12698 A23 2.12622 0.00000 0.00001 -0.00001 0.00000 2.12622 A24 2.02998 0.00000 -0.00001 0.00000 -0.00001 2.02998 D1 -0.01893 -0.00001 -0.00009 -0.00005 -0.00015 -0.01907 D2 -3.14152 -0.00002 -0.00021 -0.00017 -0.00038 3.14129 D3 3.12563 0.00001 0.00026 0.00005 0.00032 3.12594 D4 0.00304 0.00001 0.00014 -0.00006 0.00008 0.00312 D5 -2.00162 -0.00001 0.00050 -0.00019 0.00032 -2.00130 D6 2.18541 0.00000 0.00048 -0.00014 0.00034 2.18574 D7 0.11767 0.00001 0.00056 -0.00006 0.00050 0.11817 D8 1.12168 0.00000 0.00061 -0.00008 0.00054 1.12222 D9 -0.97448 0.00000 0.00059 -0.00003 0.00056 -0.97392 D10 -3.04222 0.00001 0.00067 0.00005 0.00072 -3.04150 D11 -3.14155 0.00000 -0.00008 0.00006 -0.00002 -3.14157 D12 -1.01639 0.00000 -0.00002 0.00007 0.00005 -1.01634 D13 1.02866 0.00000 -0.00001 0.00002 0.00001 1.02867 D14 -1.02859 0.00000 -0.00007 0.00003 -0.00004 -1.02864 D15 1.09657 0.00000 -0.00001 0.00004 0.00002 1.09659 D16 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D17 1.01647 0.00000 -0.00007 -0.00003 -0.00009 1.01638 D18 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D19 -1.09650 0.00000 0.00000 -0.00007 -0.00007 -1.09657 D20 2.00180 0.00000 -0.00056 0.00010 -0.00046 2.00134 D21 -1.12182 0.00001 -0.00040 0.00005 -0.00035 -1.12218 D22 -0.11749 -0.00001 -0.00067 0.00002 -0.00065 -0.11813 D23 3.04208 -0.00001 -0.00051 -0.00003 -0.00054 3.04154 D24 -2.18525 0.00000 -0.00063 0.00017 -0.00046 -2.18571 D25 0.97432 0.00000 -0.00048 0.00012 -0.00036 0.97396 D26 -3.12616 0.00001 0.00006 0.00021 0.00027 -3.12589 D27 0.01905 0.00000 -0.00010 0.00015 0.00005 0.01909 D28 -0.00324 0.00001 -0.00010 0.00026 0.00016 -0.00308 D29 -3.14122 -0.00001 -0.00026 0.00020 -0.00006 -3.14128 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.818684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 1.553 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5089 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0847 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0855 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8231 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8672 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.815 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6768 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.5 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3456 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.977 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9742 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.3405 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.395 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.722 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.3448 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.3952 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.3388 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9744 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9792 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.7218 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.8148 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.4997 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6776 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8668 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8234 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -1.0846 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 180.0042 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0852 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.174 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -114.6841 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 125.2146 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 6.7418 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 64.2678 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -55.8335 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -174.3063 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.9975 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -58.2348 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.9379 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -58.9341 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 62.8286 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -179.9987 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 58.2396 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -179.9977 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -62.825 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.6944 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.2758 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -6.7314 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 174.2984 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -125.2054 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 55.8244 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.1159 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0912 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1857 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.9786 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087554 0.728045 -1.526397 2 6 0 1.916049 0.768144 -0.222084 3 6 0 0.575974 0.758106 0.471288 4 6 0 0.318158 2.092717 1.222485 5 6 0 -1.021889 2.082637 1.915896 6 6 0 -1.193356 2.122927 3.220207 7 1 0 1.256955 0.666771 -2.205534 8 1 0 3.064447 0.752018 -1.970517 9 1 0 2.773357 0.829554 0.426795 10 1 0 0.537469 -0.052588 1.192193 11 1 0 -0.214723 0.593809 -0.252914 12 1 0 1.108877 2.257038 1.946662 13 1 0 0.356646 2.903389 0.501552 14 1 0 -1.879220 2.021334 1.267030 15 1 0 -2.170255 2.099401 3.664338 16 1 0 -0.362749 2.184510 3.899307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316151 0.000000 3 C 2.505298 1.508862 0.000000 4 C 3.542519 2.528740 1.553046 0.000000 5 C 4.832487 3.863978 2.528724 1.508856 0.000000 6 C 5.936354 4.832514 3.542572 2.505290 1.316150 7 H 1.074652 2.092548 2.763594 3.829618 4.917722 8 H 1.073377 2.091912 3.486394 4.419823 5.794212 9 H 2.072580 1.076936 2.198994 2.873448 4.265153 10 H 3.225349 2.138752 1.085547 2.156699 2.741265 11 H 2.634436 2.138114 1.084741 2.169675 2.751702 12 H 3.918899 2.751689 2.169681 1.084745 2.138113 13 H 3.441038 2.741288 2.156678 1.085548 2.138776 14 H 5.021068 4.265209 2.873487 2.198988 1.076940 15 H 6.852246 5.794342 4.420002 3.486386 2.091907 16 H 6.128910 4.917812 3.829771 2.763592 2.092549 6 7 8 9 10 6 C 0.000000 7 H 6.128872 0.000000 8 H 6.852145 1.824699 0.000000 9 H 5.021033 3.042224 2.416164 0.000000 10 H 3.441142 3.546785 4.127437 2.522539 0.000000 11 H 3.918991 2.446198 3.705151 3.073467 1.752699 12 H 2.634422 4.448776 4.629647 2.667995 2.496018 13 H 3.225323 3.625097 4.251083 3.185415 3.040968 14 H 2.072590 4.871256 6.044230 4.875736 3.185458 15 H 1.073377 6.946480 7.808273 6.044294 4.251391 16 H 1.074652 6.495849 6.946405 4.871284 3.625392 11 12 13 14 15 11 H 0.000000 12 H 3.058821 0.000000 13 H 2.495965 1.752702 0.000000 14 H 2.668072 3.073464 2.522513 0.000000 15 H 4.629879 3.705127 4.127328 2.416170 0.000000 16 H 4.448953 2.446174 3.546697 3.042234 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956466 -0.218754 -0.146644 2 6 0 1.870259 0.453967 0.169354 3 6 0 0.544024 -0.170207 0.527363 4 6 0 -0.544004 0.170165 -0.527291 5 6 0 -1.870241 -0.453966 -0.169235 6 6 0 -2.956476 0.218796 0.146575 7 1 0 2.975318 -1.293211 -0.154634 8 1 0 3.872961 0.275098 -0.407956 9 1 0 1.890096 1.530716 0.166078 10 1 0 0.210217 0.196424 1.493058 11 1 0 0.649376 -1.247270 0.601519 12 1 0 -0.649332 1.247232 -0.601479 13 1 0 -0.210181 -0.196498 -1.492970 14 1 0 -1.890131 -1.530718 -0.166056 15 1 0 -3.873108 -0.275027 0.407461 16 1 0 -2.975383 1.293254 0.154257 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9067773 1.3637481 1.3465298 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16819 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56539 -0.52793 -0.49667 -0.48258 Alpha occ. eigenvalues -- -0.46368 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32313 0.33425 0.34212 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39230 0.43778 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60385 0.60433 0.85538 0.90358 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98694 0.99997 1.01556 1.01843 Alpha virt. eigenvalues -- 1.09462 1.10503 1.11893 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19320 1.21501 1.27303 1.30310 1.33137 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39497 1.39601 1.42245 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62117 1.66279 1.72136 Alpha virt. eigenvalues -- 1.76259 1.81097 1.98566 2.16357 2.22780 Alpha virt. eigenvalues -- 2.52948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195534 0.544590 -0.080071 0.000761 -0.000055 0.000000 2 C 0.544590 5.268798 0.273821 -0.082145 0.004457 -0.000055 3 C -0.080071 0.273821 5.462882 0.234658 -0.082150 0.000762 4 C 0.000761 -0.082145 0.234658 5.462878 0.273818 -0.080070 5 C -0.000055 0.004457 -0.082150 0.273818 5.268799 0.544592 6 C 0.000000 -0.000055 0.000762 -0.080070 0.544592 5.195528 7 H 0.399799 -0.054804 -0.001949 0.000056 -0.000001 0.000000 8 H 0.396011 -0.051140 0.002627 -0.000070 0.000001 0.000000 9 H -0.040983 0.398236 -0.040162 -0.000141 -0.000032 0.000002 10 H 0.000949 -0.045515 0.382649 -0.049114 0.000962 0.000916 11 H 0.001784 -0.049628 0.391642 -0.043505 -0.000104 0.000182 12 H 0.000182 -0.000105 -0.043506 0.391643 -0.049629 0.001785 13 H 0.000917 0.000963 -0.049118 0.382650 -0.045510 0.000947 14 H 0.000002 -0.000032 -0.000141 -0.040163 0.398236 -0.040980 15 H 0.000000 0.000001 -0.000070 0.002627 -0.051141 0.396011 16 H 0.000000 -0.000001 0.000056 -0.001948 -0.054804 0.399799 7 8 9 10 11 12 1 C 0.399799 0.396011 -0.040983 0.000949 0.001784 0.000182 2 C -0.054804 -0.051140 0.398236 -0.045515 -0.049628 -0.000105 3 C -0.001949 0.002627 -0.040162 0.382649 0.391642 -0.043506 4 C 0.000056 -0.000070 -0.000141 -0.049114 -0.043505 0.391643 5 C -0.000001 0.000001 -0.000032 0.000962 -0.000104 -0.049629 6 C 0.000000 0.000000 0.000002 0.000916 0.000182 0.001785 7 H 0.469532 -0.021668 0.002310 0.000058 0.002262 0.000003 8 H -0.021668 0.466146 -0.002116 -0.000059 0.000055 0.000000 9 H 0.002310 -0.002116 0.459329 -0.000551 0.002211 0.001405 10 H 0.000058 -0.000059 -0.000551 0.500963 -0.022569 -0.001044 11 H 0.002262 0.000055 0.002211 -0.022569 0.499281 0.002814 12 H 0.000003 0.000000 0.001405 -0.001044 0.002814 0.499280 13 H 0.000061 -0.000010 0.000209 0.003366 -0.001044 -0.022568 14 H 0.000000 0.000000 0.000000 0.000209 0.001405 0.002211 15 H 0.000000 0.000000 0.000000 -0.000010 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000061 0.000003 0.002262 13 14 15 16 1 C 0.000917 0.000002 0.000000 0.000000 2 C 0.000963 -0.000032 0.000001 -0.000001 3 C -0.049118 -0.000141 -0.000070 0.000056 4 C 0.382650 -0.040163 0.002627 -0.001948 5 C -0.045510 0.398236 -0.051141 -0.054804 6 C 0.000947 -0.040980 0.396011 0.399799 7 H 0.000061 0.000000 0.000000 0.000000 8 H -0.000010 0.000000 0.000000 0.000000 9 H 0.000209 0.000000 0.000000 0.000000 10 H 0.003366 0.000209 -0.000010 0.000061 11 H -0.001044 0.001405 0.000000 0.000003 12 H -0.022568 0.002211 0.000055 0.002262 13 H 0.500959 -0.000551 -0.000059 0.000058 14 H -0.000551 0.459325 -0.002116 0.002310 15 H -0.000059 -0.002116 0.466145 -0.021668 16 H 0.000058 0.002310 -0.021668 0.469528 Mulliken atomic charges: 1 1 C -0.419419 2 C -0.207440 3 C -0.451930 4 C -0.451934 5 C -0.207438 6 C -0.419420 7 H 0.204341 8 H 0.210223 9 H 0.220282 10 H 0.228729 11 H 0.215211 12 H 0.215211 13 H 0.228730 14 H 0.220285 15 H 0.210224 16 H 0.204343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004855 2 C 0.012842 3 C -0.007989 4 C -0.007993 5 C 0.012847 6 C -0.004853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.3233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0007 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8999 YY= -36.1953 ZZ= -42.0924 XY= -0.0370 XZ= -1.6285 YZ= 0.2411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8672 ZZ= -3.0298 XY= -0.0370 XZ= -1.6285 YZ= 0.2411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0086 YYY= 0.0000 ZZZ= -0.0009 XYY= -0.0004 XXY= 0.0005 XXZ= -0.0087 XZZ= 0.0017 YZZ= -0.0001 YYZ= -0.0011 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.2244 YYYY= -93.2248 ZZZZ= -87.8105 XXXY= 3.9159 XXXZ= -36.2360 YYYX= -1.7156 YYYZ= 0.1358 ZZZX= -1.0254 ZZZY= 1.3293 XXYY= -183.2170 XXZZ= -217.9095 YYZZ= -33.4090 XXYZ= -1.2211 YYXZ= -0.6221 ZZXY= -0.2025 N-N= 2.130911026684D+02 E-N=-9.643569734091D+02 KE= 2.312827162750D+02 1|1|UNPC-CH-LAPTOP-09|FOpt|RHF|3-21G|C6H10|NM607|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||hexadiene structure 3 optimization||0,1|C, 2.0875536387,0.7280446328,-1.5263966251|C,1.9160486997,0.7681439273,-0 .2220837081|C,0.5759738844,0.7581057937,0.4712878449|C,0.3181580594,2. 0927168655,1.2224846906|C,-1.0218892732,2.082637032,1.9158961525|C,-1. 1933556944,2.1229265986,3.2202066537|H,1.2569546097,0.6667714908,-2.20 55341539|H,3.0644468208,0.7520178619,-1.9705170561|H,2.773356572,0.829 5541652,0.4267946066|H,0.5374693943,-0.0525882646,1.1921927177|H,-0.21 47228633,0.5938085679,-0.2529140178|H,1.1088773787,2.2570383888,1.9466 620764|H,0.3566456254,2.9033890626,0.5015520124|H,-1.8792200467,2.0213 339657,1.2670304382|H,-2.1702546638,2.0994008645,3.6643381086|H,-0.362 7494218,2.1845095172,3.8993072394||Version=IA32W-G09RevA.02|State=1-A| HF=-231.6925353|RMSD=4.050e-009|RMSF=1.929e-005|Dipole=-0.0000258,0.00 02788,0.0000039|Quadrupole=1.4458279,-2.7194723,1.2736445,0.331587,0.7 759623,-0.2217153|PG=C01 [X(C6H10)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 11:35:26 2009.