Entering Link 1 = C:\G09W\l1.exe PID= 3920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche5\1_5_hexadiene_g auche5_HF_3_21G_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- 1-5 hexadiene HF gauche 5 3-21G optimisation -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.98193 -2.04537 -3.48312 H -0.12137 -1.40951 -3.48055 H -0.86489 -3.10362 -3.58945 C -2.38857 0.01269 -3.19867 C -1.00876 0.69215 -3.27646 H -3.01337 0.38316 -3.98434 H -2.83952 0.22838 -2.25261 H -1.12462 1.74931 -3.15862 H -0.38021 0.31325 -2.49784 C -0.36685 0.39543 -4.64449 C -0.07677 1.41255 -5.49177 H -0.14988 -0.61381 -4.92604 H -0.29373 2.42179 -5.21022 H 0.36924 1.20639 -6.44228 C -2.22012 -1.5104 -3.35171 H -3.08068 -2.14626 -3.35429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 60.66 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -179.34 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -59.34 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -59.34 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 60.66 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -179.34 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -179.34 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -59.34 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 60.66 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 1.97 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -178.03 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 121.97 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -58.03 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -118.03 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 61.97 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 118.36 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -61.64 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -1.64 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 178.36 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -121.64 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 58.36 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981933 -2.045373 -3.483120 2 1 0 -0.121367 -1.409511 -3.480545 3 1 0 -0.864888 -3.103623 -3.589454 4 6 0 -2.388575 0.012690 -3.198670 5 6 0 -1.008762 0.692150 -3.276464 6 1 0 -3.013374 0.383157 -3.984342 7 1 0 -2.839522 0.228381 -2.252613 8 1 0 -1.124622 1.749311 -3.158622 9 1 0 -0.380207 0.313245 -2.497844 10 6 0 -0.366849 0.395427 -4.644493 11 6 0 -0.076766 1.412551 -5.491770 12 1 0 -0.149880 -0.613809 -4.926038 13 1 0 -0.293733 2.421787 -5.210224 14 1 0 0.369239 1.206386 -6.442284 15 6 0 -2.220118 -1.510399 -3.351710 16 1 0 -3.080684 -2.146261 -3.354289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 2.745443 2.290436 3.811372 1.540000 0.000000 6 H 3.205578 3.439647 4.114555 1.070000 2.148263 7 H 3.183511 3.402774 4.097386 1.070000 2.148263 8 H 3.811205 3.329911 4.878939 2.148263 1.070000 9 H 2.626009 2.000147 3.619602 2.148263 1.070000 10 C 2.772114 2.161675 3.688428 2.514809 1.540000 11 C 4.100150 3.465696 4.963443 3.544345 2.509019 12 H 2.196292 1.650274 2.914939 2.896214 2.272510 13 H 4.838597 4.207177 5.786473 3.773388 2.691159 14 H 4.599592 3.981897 5.313933 4.421705 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 3.515038 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.472968 2.464744 0.000000 9 H 3.024588 2.472968 1.747303 0.000000 10 C 2.727644 3.444286 2.148263 2.148263 0.000000 11 C 3.457695 4.418961 2.579726 3.203770 1.355200 12 H 3.174953 3.884670 3.107767 2.609330 1.070000 13 H 3.613204 4.476554 2.313368 3.436631 2.105120 14 H 4.261602 5.367120 3.648125 4.113146 2.105120 15 C 2.148263 2.148263 3.444286 2.727644 2.956022 16 H 2.607576 2.628835 4.363478 3.751699 3.935696 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 4.209210 2.751048 4.756797 4.861824 0.000000 16 H 5.124206 3.661750 5.663802 5.716460 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534552 -1.164558 0.257225 2 1 0 -0.672880 -1.269714 0.882816 3 1 0 -2.222309 -1.977569 0.152809 4 6 0 -0.764962 1.168465 -0.252589 5 6 0 0.401972 0.740152 0.656484 6 1 0 -0.385701 1.440692 -1.215373 7 1 0 -1.267257 2.006842 0.182983 8 1 0 1.083840 1.556868 0.770206 9 1 0 0.021521 0.456954 1.615627 10 6 0 1.135093 -0.456027 0.021432 11 6 0 2.439802 -0.343579 -0.327362 12 1 0 0.614334 -1.375921 -0.144415 13 1 0 2.960561 0.576314 -0.161513 14 1 0 2.949177 -1.174691 -0.768599 15 6 0 -1.754819 -0.001663 -0.402869 16 1 0 -2.616489 0.103491 -1.028463 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4471407 2.3886778 1.9781183 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0930845683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.662094316 A.U. after 12 cycles Convg = 0.7146D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17870 -11.17005 -11.16688 -11.16537 -11.15767 Alpha occ. eigenvalues -- -11.15681 -1.10440 -1.03074 -0.96817 -0.87717 Alpha occ. eigenvalues -- -0.76364 -0.74714 -0.66996 -0.63150 -0.59554 Alpha occ. eigenvalues -- -0.59122 -0.54558 -0.53309 -0.50301 -0.47144 Alpha occ. eigenvalues -- -0.46660 -0.35355 -0.34896 Alpha virt. eigenvalues -- 0.17727 0.18339 0.28298 0.30323 0.31870 Alpha virt. eigenvalues -- 0.32995 0.33669 0.35843 0.37655 0.38497 Alpha virt. eigenvalues -- 0.38563 0.40958 0.42578 0.49595 0.51688 Alpha virt. eigenvalues -- 0.57445 0.61019 0.89233 0.93213 0.93852 Alpha virt. eigenvalues -- 0.97686 0.98865 1.01284 1.03261 1.05746 Alpha virt. eigenvalues -- 1.08076 1.10011 1.11892 1.12416 1.12945 Alpha virt. eigenvalues -- 1.17667 1.22033 1.29482 1.33563 1.33674 Alpha virt. eigenvalues -- 1.36889 1.38904 1.39686 1.43244 1.45193 Alpha virt. eigenvalues -- 1.45936 1.49709 1.62379 1.67134 1.68410 Alpha virt. eigenvalues -- 1.78325 1.81517 1.99234 2.08668 2.28697 Alpha virt. eigenvalues -- 2.60292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284502 0.413613 0.395306 -0.080101 -0.018565 0.001449 2 H 0.413613 0.472577 -0.018953 -0.002306 -0.006294 0.000219 3 H 0.395306 -0.018953 0.455199 0.002635 0.000113 -0.000049 4 C -0.080101 -0.002306 0.002635 5.455053 0.248052 0.379076 5 C -0.018565 -0.006294 0.000113 0.248052 5.466313 -0.041952 6 H 0.001449 0.000219 -0.000049 0.379076 -0.041952 0.495284 7 H 0.001424 -0.000080 -0.000056 0.384817 -0.040679 -0.023831 8 H 0.000158 0.000236 -0.000001 -0.039978 0.399719 -0.000797 9 H -0.001062 0.000958 -0.000004 -0.048938 0.385995 0.003441 10 C -0.025412 -0.016392 0.000380 -0.100161 0.276626 -0.000301 11 C 0.001164 0.000975 -0.000006 0.001106 -0.080225 0.000990 12 H -0.014171 -0.011298 0.000689 0.000364 -0.032062 0.000029 13 H -0.000019 -0.000020 0.000000 0.000053 -0.001595 0.000082 14 H -0.000001 -0.000009 0.000000 -0.000084 0.002657 -0.000010 15 C 0.530124 -0.054425 -0.047721 0.273395 -0.080097 -0.045632 16 H -0.040452 0.001791 -0.001552 -0.030460 0.002030 -0.000557 7 8 9 10 11 12 1 C 0.001424 0.000158 -0.001062 -0.025412 0.001164 -0.014171 2 H -0.000080 0.000236 0.000958 -0.016392 0.000975 -0.011298 3 H -0.000056 -0.000001 -0.000004 0.000380 -0.000006 0.000689 4 C 0.384817 -0.039978 -0.048938 -0.100161 0.001106 0.000364 5 C -0.040679 0.399719 0.385995 0.276626 -0.080225 -0.032062 6 H -0.023831 -0.000797 0.003441 -0.000301 0.000990 0.000029 7 H 0.497379 -0.001937 -0.001454 0.004246 -0.000022 -0.000020 8 H -0.001937 0.470247 -0.020640 -0.042091 -0.000327 0.001418 9 H -0.001454 -0.020640 0.499947 -0.048994 0.000699 -0.000349 10 C 0.004246 -0.042091 -0.048994 5.352040 0.538974 0.405723 11 C -0.000022 -0.000327 0.000699 0.538974 5.201490 -0.036593 12 H -0.000020 0.001418 -0.000349 0.405723 -0.036593 0.431833 13 H -0.000004 0.002032 0.000102 -0.054815 0.399188 0.001940 14 H 0.000001 0.000097 -0.000061 -0.053104 0.395896 -0.000956 15 C -0.045417 0.003416 -0.000841 -0.001567 0.000150 0.000450 16 H -0.000450 -0.000025 -0.000015 -0.000109 0.000001 -0.000050 13 14 15 16 1 C -0.000019 -0.000001 0.530124 -0.040452 2 H -0.000020 -0.000009 -0.054425 0.001791 3 H 0.000000 0.000000 -0.047721 -0.001552 4 C 0.000053 -0.000084 0.273395 -0.030460 5 C -0.001595 0.002657 -0.080097 0.002030 6 H 0.000082 -0.000010 -0.045632 -0.000557 7 H -0.000004 0.000001 -0.045417 -0.000450 8 H 0.002032 0.000097 0.003416 -0.000025 9 H 0.000102 -0.000061 -0.000841 -0.000015 10 C -0.054815 -0.053104 -0.001567 -0.000109 11 C 0.399188 0.395896 0.000150 0.000001 12 H 0.001940 -0.000956 0.000450 -0.000050 13 H 0.469270 -0.019118 -0.000007 0.000000 14 H -0.019118 0.465810 0.000003 0.000000 15 C -0.000007 0.000003 5.277798 0.402700 16 H 0.000000 0.000000 0.402700 0.442397 Mulliken atomic charges: 1 1 C -0.447958 2 H 0.219409 3 H 0.214019 4 C -0.442523 5 C -0.480037 6 H 0.232557 7 H 0.226085 8 H 0.228473 9 H 0.231216 10 C -0.235045 11 C -0.423461 12 H 0.253051 13 H 0.202911 14 H 0.208881 15 C -0.212329 16 H 0.224751 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014529 4 C 0.016119 5 C -0.020348 10 C 0.018006 11 C -0.011669 15 C 0.012422 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 676.5323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2541 Y= 0.3325 Z= -0.0447 Tot= 0.4208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8547 YY= -36.8909 ZZ= -40.8030 XY= 0.6325 XZ= 0.7942 YZ= 0.0785 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0052 YY= 1.9586 ZZ= -1.9535 XY= 0.6325 XZ= 0.7942 YZ= 0.0785 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7458 YYY= -0.8995 ZZZ= 0.8721 XYY= -0.2983 XXY= 0.6813 XXZ= -7.5683 XZZ= -1.8489 YZZ= 1.4810 YYZ= 0.3371 XYZ= 2.3421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -591.8271 YYYY= -220.9916 ZZZZ= -98.7479 XXXY= 7.1762 XXXZ= 5.4605 YYYX= 4.0575 YYYZ= 1.9786 ZZZX= 2.9744 ZZZY= -1.4386 XXYY= -128.2129 XXZZ= -123.8748 YYZZ= -55.3364 XXYZ= 6.3409 YYXZ= -3.2430 ZZXY= -1.9046 N-N= 2.240930845683D+02 E-N=-9.863395949768D+02 KE= 2.312236685072D+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 -0.050792065 0.002457821 0.015138182 2 1 -0.001455419 -0.021891599 0.009841061 3 1 0.004079524 -0.001979395 0.000302746 4 6 0.013487051 -0.023216201 -0.000298562 5 6 -0.002807145 -0.012640778 -0.024578638 6 1 -0.007214735 0.004551496 -0.006422982 7 1 -0.007891809 0.002304282 0.008969048 8 1 0.001518334 0.008970719 0.000818397 9 1 0.004428524 0.000556029 0.010228367 10 6 0.011427690 0.063905968 -0.027975155 11 6 -0.010202490 -0.042472843 0.030210516 12 1 -0.001966557 0.012979587 -0.006518439 13 1 0.001652005 0.003975957 -0.004238479 14 1 0.000589272 0.004486456 -0.003143504 15 6 0.049135496 -0.003173451 -0.001707498 16 1 -0.003987674 0.001185951 -0.000625062 ------------------------------------------------------------------- Cartesian Forces: Max 0.063905968 RMS 0.018212437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104104062 RMS 0.024032922 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.28290875D-01 EMin= 2.36824033D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.29074573 RMS(Int)= 0.01614215 Iteration 2 RMS(Cart)= 0.02838587 RMS(Int)= 0.00102555 Iteration 3 RMS(Cart)= 0.00054973 RMS(Int)= 0.00099205 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00099205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.01416 0.00000 -0.01602 -0.01602 2.00599 R2 2.02201 0.00237 0.00000 0.00269 0.00269 2.02469 R3 2.56096 -0.03801 0.00000 -0.03225 -0.03225 2.52870 R4 2.91018 0.02297 0.00000 0.03148 0.03148 2.94165 R5 2.02201 0.01050 0.00000 0.01189 0.01189 2.03390 R6 2.02201 0.01172 0.00000 0.01326 0.01326 2.03527 R7 2.91018 0.02053 0.00000 0.02813 0.02813 2.93831 R8 2.02201 0.00879 0.00000 0.00995 0.00995 2.03195 R9 2.02201 0.00985 0.00000 0.01114 0.01114 2.03315 R10 2.91018 0.00273 0.00000 0.00374 0.00374 2.91391 R11 2.56096 -0.04150 0.00000 -0.03522 -0.03522 2.52574 R12 2.02201 -0.01093 0.00000 -0.01237 -0.01237 2.00964 R13 2.02201 0.00230 0.00000 0.00260 0.00260 2.02461 R14 2.02201 0.00217 0.00000 0.00246 0.00246 2.02447 R15 2.02201 0.00250 0.00000 0.00283 0.00283 2.02484 A1 2.09440 -0.01302 0.00000 -0.02558 -0.02581 2.06859 A2 2.09440 0.01835 0.00000 0.03606 0.03584 2.13024 A3 2.09440 -0.00533 0.00000 -0.01048 -0.01070 2.08369 A4 1.91063 -0.04034 0.00000 -0.06768 -0.06966 1.84097 A5 1.91063 -0.01387 0.00000 -0.01322 -0.01152 1.89911 A6 1.91063 0.10410 0.00000 0.17524 0.17538 2.08601 A7 1.91063 0.01227 0.00000 0.00074 -0.00179 1.90884 A8 1.91063 -0.01484 0.00000 -0.00811 -0.00781 1.90282 A9 1.91063 -0.04732 0.00000 -0.08697 -0.08806 1.82257 A10 1.91063 -0.00994 0.00000 -0.02314 -0.02202 1.88861 A11 1.91063 -0.01136 0.00000 -0.00833 -0.01078 1.89986 A12 1.91063 0.04174 0.00000 0.07077 0.07002 1.98065 A13 1.91063 0.00369 0.00000 -0.00339 -0.00327 1.90737 A14 1.91063 -0.03003 0.00000 -0.06879 -0.06779 1.84284 A15 1.91063 0.00590 0.00000 0.03288 0.03155 1.94218 A16 2.09440 0.00186 0.00000 0.00302 0.00302 2.09741 A17 2.09440 0.00833 0.00000 0.01669 0.01668 2.11108 A18 2.09440 -0.01019 0.00000 -0.01971 -0.01972 2.07468 A19 2.09440 0.00413 0.00000 0.00811 0.00811 2.10251 A20 2.09440 0.00304 0.00000 0.00597 0.00597 2.10037 A21 2.09440 -0.00717 0.00000 -0.01409 -0.01409 2.08031 A22 2.09440 0.08184 0.00000 0.13313 0.13289 2.22728 A23 2.09440 -0.03765 0.00000 -0.06014 -0.06038 2.03401 A24 2.09440 -0.04419 0.00000 -0.07298 -0.07322 2.02117 D1 0.00000 0.00498 0.00000 0.01619 0.01611 0.01610 D2 3.14159 0.01552 0.00000 0.05871 0.05878 -3.08282 D3 3.14159 -0.00593 0.00000 -0.02366 -0.02373 3.11786 D4 0.00000 0.00461 0.00000 0.01886 0.01894 0.01894 D5 1.05872 -0.00411 0.00000 0.00587 0.00681 1.06552 D6 -3.13007 -0.01264 0.00000 -0.01755 -0.01647 3.13664 D7 -1.03568 0.01319 0.00000 0.06096 0.06214 -0.97354 D8 -1.03568 0.01406 0.00000 0.05451 0.05479 -0.98089 D9 1.05872 0.00553 0.00000 0.03108 0.03151 1.09023 D10 -3.13007 0.03136 0.00000 0.10959 0.11013 -3.01995 D11 -3.13007 0.01676 0.00000 0.06180 0.06019 -3.06989 D12 -1.03568 0.00823 0.00000 0.03838 0.03691 -0.99877 D13 1.05872 0.03407 0.00000 0.11689 0.11552 1.17424 D14 0.03438 0.02200 0.00000 0.08185 0.07903 0.11341 D15 -3.10721 0.01146 0.00000 0.03934 0.03662 -3.07059 D16 2.12878 0.02726 0.00000 0.10131 0.10188 2.23066 D17 -1.01281 0.01672 0.00000 0.05879 0.05948 -0.95334 D18 -2.06001 0.00422 0.00000 0.04399 0.04607 -2.01394 D19 1.08158 -0.00632 0.00000 0.00148 0.00367 1.08525 D20 2.06577 -0.00680 0.00000 -0.02673 -0.02805 2.03772 D21 -1.07582 -0.00517 0.00000 -0.02019 -0.02145 -1.09727 D22 -0.02862 -0.00179 0.00000 0.00040 0.00068 -0.02795 D23 3.11297 -0.00017 0.00000 0.00694 0.00727 3.12024 D24 -2.12302 0.00847 0.00000 0.02654 0.02750 -2.09551 D25 1.01857 0.01009 0.00000 0.03308 0.03410 1.05267 D26 0.00000 0.00089 0.00000 0.00356 0.00352 0.00353 D27 3.14159 0.00115 0.00000 0.00450 0.00446 -3.13713 D28 -3.14159 -0.00073 0.00000 -0.00298 -0.00293 3.13866 D29 0.00000 -0.00047 0.00000 -0.00204 -0.00200 -0.00200 Item Value Threshold Converged? Maximum Force 0.104104 0.000450 NO RMS Force 0.024033 0.000300 NO Maximum Displacement 1.118911 0.001800 NO RMS Displacement 0.301202 0.001200 NO Predicted change in Energy=-6.227242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131318 -2.400794 -3.270874 2 1 0 -0.148530 -2.001613 -3.230735 3 1 0 -1.251732 -3.465409 -3.264614 4 6 0 -2.264598 -0.063336 -3.265300 5 6 0 -0.940397 0.746826 -3.380666 6 1 0 -2.881980 0.278077 -4.078123 7 1 0 -2.739679 0.179144 -2.329634 8 1 0 -1.175080 1.790935 -3.276021 9 1 0 -0.280416 0.449474 -2.584699 10 6 0 -0.255319 0.611903 -4.755496 11 6 0 -0.104159 1.684238 -5.538851 12 1 0 0.098636 -0.329808 -5.100224 13 1 0 -0.453699 2.644860 -5.218106 14 1 0 0.367739 1.592845 -6.496268 15 6 0 -2.216055 -1.617356 -3.283804 16 1 0 -3.165454 -2.113879 -3.269067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.061522 0.000000 3 H 1.071422 1.833276 0.000000 4 C 2.597703 2.869818 3.549648 0.000000 5 C 3.155315 2.864166 4.225319 1.556657 0.000000 6 H 3.300426 3.658798 4.163315 1.076291 2.115636 7 H 3.182583 3.504531 4.046102 1.077019 2.159710 8 H 4.191961 3.929285 5.256916 2.150695 1.075264 9 H 3.052687 2.538225 4.090482 2.159438 1.075898 10 C 3.470996 3.027666 4.454216 2.591106 1.541977 11 C 4.783959 4.349123 5.745254 3.590340 2.497158 12 H 3.024614 2.520122 3.876203 3.003802 2.279388 13 H 5.450643 5.062854 6.464393 3.798307 2.686187 14 H 5.347849 4.883684 6.217090 4.484561 3.483381 15 C 1.338132 2.103599 2.084608 1.554888 2.688129 16 H 2.054272 3.019256 2.342859 2.239706 3.625874 6 7 8 9 10 6 H 0.000000 7 H 1.757057 0.000000 8 H 2.417771 2.437518 0.000000 9 H 3.004634 2.487190 1.754385 0.000000 10 C 2.733061 3.499162 2.103550 2.177009 0.000000 11 C 3.439084 4.417052 2.505724 3.206668 1.336562 12 H 3.209094 3.998904 3.073698 2.660606 1.063456 13 H 3.577398 4.432690 2.240820 3.432868 2.094345 14 H 4.258722 5.386598 3.576243 4.126472 2.093021 15 C 2.160338 2.100484 3.563725 2.916716 3.313602 16 H 2.540941 2.514313 4.382832 3.919513 4.255378 11 12 13 14 15 11 C 0.000000 12 H 2.071207 0.000000 13 H 1.071377 3.027808 0.000000 14 H 1.071302 2.391223 1.848023 0.000000 15 C 4.521710 3.211690 5.001391 5.225065 0.000000 16 H 5.380440 4.146122 5.813602 6.052940 1.071500 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 -2.086415 -1.026176 0.194404 2 1 0 -1.411854 -1.437460 0.903376 3 1 0 -2.989514 -1.560424 -0.022242 4 6 0 -0.642386 1.096339 -0.202806 5 6 0 0.563100 0.622663 0.660684 6 1 0 -0.228223 1.337724 -1.166448 7 1 0 -1.058612 1.985532 0.239984 8 1 0 1.264051 1.434806 0.733370 9 1 0 0.208215 0.370469 1.644560 10 6 0 1.347452 -0.546605 0.031957 11 6 0 2.626146 -0.384573 -0.321717 12 1 0 0.884441 -1.489552 -0.133603 13 1 0 3.117052 0.555396 -0.169015 14 1 0 3.172455 -1.193861 -0.762498 15 6 0 -1.862870 0.152864 -0.397617 16 1 0 -2.628170 0.510295 -1.056912 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1456392 1.9046110 1.6687770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3973256273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682787213 A.U. after 13 cycles Convg = 0.2361D-08 -V/T = 2.0025 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 -0.030976034 0.019289289 0.002435251 2 1 0.008927586 0.000799848 -0.001838149 3 1 0.003739055 -0.001566871 0.000325447 4 6 0.007023770 -0.017687618 -0.003534671 5 6 0.003321145 -0.021092277 -0.016235897 6 1 -0.009546095 -0.001520765 -0.001747607 7 1 -0.005138234 0.007672270 0.003695697 8 1 -0.002566777 0.004284906 0.006687404 9 1 0.006451379 0.000040814 0.003568963 10 6 -0.006711972 0.033109059 -0.000472981 11 6 -0.001949080 -0.026951439 0.014673952 12 1 0.000081819 -0.009072026 0.002675849 13 1 0.001123428 0.003284395 -0.003470296 14 1 -0.000058071 0.004273510 -0.001818647 15 6 0.032450549 0.000865816 -0.002821100 16 1 -0.006172468 0.004271092 -0.002123214 ------------------------------------------------------------------- Cartesian Forces: Max 0.033109059 RMS 0.011361620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025677587 RMS 0.007205751 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-6.23D-02 R= 3.32D-01 Trust test= 3.32D-01 RLast= 4.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00287 0.01191 0.01255 Eigenvalues --- 0.02681 0.02681 0.02683 0.02720 0.03380 Eigenvalues --- 0.04250 0.05360 0.05440 0.09281 0.10199 Eigenvalues --- 0.12904 0.13713 0.15839 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.21777 0.22034 Eigenvalues --- 0.22088 0.27540 0.28457 0.28519 0.36747 Eigenvalues --- 0.36929 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51513 Eigenvalues --- 0.53829 0.64586 RFO step: Lambda=-7.99862997D-03 EMin= 2.36823958D-03 Quartic linear search produced a step of -0.23667. Iteration 1 RMS(Cart)= 0.13753632 RMS(Int)= 0.00639573 Iteration 2 RMS(Cart)= 0.00899924 RMS(Int)= 0.00031226 Iteration 3 RMS(Cart)= 0.00004327 RMS(Int)= 0.00030994 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00599 0.00850 0.00379 0.00566 0.00945 2.01544 R2 2.02469 0.00114 -0.00064 0.00422 0.00359 2.02828 R3 2.52870 -0.02568 0.00763 -0.05987 -0.05224 2.47646 R4 2.94165 -0.00699 -0.00745 0.00353 -0.00392 2.93774 R5 2.03390 0.00631 -0.00281 0.02125 0.01844 2.05233 R6 2.03527 0.00720 -0.00314 0.02403 0.02090 2.05617 R7 2.93831 -0.02335 -0.00666 -0.04160 -0.04825 2.89006 R8 2.03195 0.00537 -0.00235 0.01796 0.01561 2.04756 R9 2.03315 0.00659 -0.00264 0.02127 0.01863 2.05178 R10 2.91391 -0.01408 -0.00088 -0.03424 -0.03513 2.87879 R11 2.52574 -0.02116 0.00834 -0.05574 -0.04740 2.47834 R12 2.00964 0.00719 0.00293 0.00565 0.00858 2.01822 R13 2.02461 0.00154 -0.00062 0.00497 0.00435 2.02896 R14 2.02447 0.00124 -0.00058 0.00425 0.00367 2.02814 R15 2.02484 0.00346 -0.00067 0.00901 0.00834 2.03318 A1 2.06859 -0.00438 0.00611 -0.03541 -0.02960 2.03898 A2 2.13024 0.00093 -0.00848 0.02686 0.01808 2.14832 A3 2.08369 0.00351 0.00253 0.00992 0.01215 2.09585 A4 1.84097 0.01171 0.01649 0.00218 0.01919 1.86016 A5 1.89911 0.00214 0.00273 -0.00752 -0.00520 1.89391 A6 2.08601 -0.02044 -0.04151 0.04575 0.00421 2.09022 A7 1.90884 -0.00543 0.00042 -0.01298 -0.01196 1.89688 A8 1.90282 0.00158 0.00185 -0.02111 -0.01932 1.88350 A9 1.82257 0.01038 0.02084 -0.01048 0.01060 1.83317 A10 1.88861 -0.00142 0.00521 -0.01227 -0.00753 1.88108 A11 1.89986 0.00477 0.00255 -0.00247 0.00065 1.90051 A12 1.98065 -0.00638 -0.01657 0.02496 0.00848 1.98913 A13 1.90737 -0.00238 0.00077 -0.01056 -0.00975 1.89762 A14 1.84284 0.00618 0.01604 0.00919 0.02499 1.86784 A15 1.94218 -0.00084 -0.00747 -0.00995 -0.01704 1.92514 A16 2.09741 0.01131 -0.00071 0.04004 0.03932 2.13673 A17 2.11108 -0.01181 -0.00395 -0.03693 -0.04088 2.07020 A18 2.07468 0.00050 0.00467 -0.00316 0.00151 2.07618 A19 2.10251 0.00327 -0.00192 0.01992 0.01800 2.12051 A20 2.10037 0.00290 -0.00141 0.01692 0.01551 2.11588 A21 2.08031 -0.00617 0.00333 -0.03684 -0.03351 2.04680 A22 2.22728 -0.00458 -0.03145 0.07329 0.04154 2.26882 A23 2.03401 0.00902 0.01429 -0.00111 0.01287 2.04688 A24 2.02117 -0.00444 0.01733 -0.07075 -0.05372 1.96745 D1 0.01610 -0.00181 -0.00381 -0.02366 -0.02697 -0.01087 D2 -3.08282 -0.00196 -0.01391 -0.06410 -0.07851 3.12185 D3 3.11786 -0.00011 0.00562 0.01635 0.02247 3.14033 D4 0.01894 -0.00026 -0.00448 -0.02409 -0.02908 -0.01014 D5 1.06552 0.00273 -0.00161 -0.07194 -0.07381 0.99172 D6 3.13664 0.00176 0.00390 -0.09295 -0.08930 3.04734 D7 -0.97354 -0.00025 -0.01471 -0.09000 -0.10498 -1.07852 D8 -0.98089 0.00184 -0.01297 -0.05432 -0.06738 -1.04827 D9 1.09023 0.00087 -0.00746 -0.07533 -0.08288 1.00735 D10 -3.01995 -0.00114 -0.02606 -0.07238 -0.09856 -3.11850 D11 -3.06989 0.00059 -0.01424 -0.06649 -0.08037 3.13293 D12 -0.99877 -0.00038 -0.00874 -0.08750 -0.09586 -1.09463 D13 1.17424 -0.00239 -0.02734 -0.08455 -0.11154 1.06270 D14 0.11341 -0.00125 -0.01870 -0.11202 -0.12969 -0.01628 D15 -3.07059 -0.00082 -0.00867 -0.07041 -0.07874 3.13386 D16 2.23066 0.00090 -0.02411 -0.09322 -0.11717 2.11349 D17 -0.95334 0.00133 -0.01408 -0.05161 -0.06621 -1.01955 D18 -2.01394 0.00073 -0.01090 -0.12338 -0.13444 -2.14838 D19 1.08525 0.00116 -0.00087 -0.08177 -0.08349 1.00176 D20 2.03772 -0.00085 0.00664 -0.01071 -0.00364 2.03408 D21 -1.09727 -0.00055 0.00508 -0.00276 0.00268 -1.09460 D22 -0.02795 0.00042 -0.00016 -0.01541 -0.01574 -0.04369 D23 3.12024 0.00072 -0.00172 -0.00746 -0.00942 3.11082 D24 -2.09551 0.00003 -0.00651 -0.00298 -0.00965 -2.10516 D25 1.05267 0.00034 -0.00807 0.00497 -0.00333 1.04934 D26 0.00353 0.00029 -0.00083 0.00660 0.00582 0.00935 D27 -3.13713 0.00021 -0.00106 0.00457 0.00357 -3.13356 D28 3.13866 -0.00005 0.00069 -0.00132 -0.00068 3.13798 D29 -0.00200 -0.00014 0.00047 -0.00335 -0.00293 -0.00493 Item Value Threshold Converged? Maximum Force 0.025678 0.000450 NO RMS Force 0.007206 0.000300 NO Maximum Displacement 0.603871 0.001800 NO RMS Displacement 0.138828 0.001200 NO Predicted change in Energy=-9.776849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125436 -2.357302 -3.420140 2 1 0 -0.137223 -1.977867 -3.550290 3 1 0 -1.239445 -3.424520 -3.428027 4 6 0 -2.272787 -0.060427 -3.218994 5 6 0 -0.984861 0.800957 -3.345461 6 1 0 -2.936944 0.256027 -4.017901 7 1 0 -2.745017 0.162284 -2.264368 8 1 0 -1.277677 1.843019 -3.296609 9 1 0 -0.332048 0.582596 -2.505805 10 6 0 -0.238306 0.608709 -4.659391 11 6 0 -0.082002 1.578913 -5.527867 12 1 0 0.161474 -0.355807 -4.884115 13 1 0 -0.470026 2.563214 -5.345168 14 1 0 0.441333 1.420172 -6.451326 15 6 0 -2.173526 -1.585826 -3.266157 16 1 0 -3.129548 -2.068034 -3.160863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066524 0.000000 3 H 1.073319 1.822812 0.000000 4 C 2.575366 2.889112 3.525424 0.000000 5 C 3.162268 2.912440 4.233944 1.554584 0.000000 6 H 3.235486 3.612116 4.095837 1.086048 2.135358 7 H 3.210477 3.610323 4.060296 1.088077 2.162132 8 H 4.204894 3.995518 5.269316 2.149272 1.083522 9 H 3.179383 2.772161 4.210800 2.165314 1.085757 10 C 3.334661 2.816150 4.334221 2.581008 1.523390 11 C 4.585308 4.069956 5.548273 3.580205 2.486617 12 H 2.793804 2.121177 3.674202 2.964035 2.240455 13 H 5.324169 4.894259 6.334066 3.828062 2.714670 14 H 5.090399 4.505264 5.952847 4.472873 3.473305 15 C 1.310488 2.093074 2.068696 1.529353 2.667573 16 H 2.041412 3.018905 2.341776 2.183553 3.586763 6 7 8 9 10 6 H 0.000000 7 H 1.766494 0.000000 8 H 2.406651 2.458349 0.000000 9 H 3.029615 2.461173 1.763024 0.000000 10 C 2.796166 3.495573 2.112105 2.155784 0.000000 11 C 3.490089 4.443975 2.545173 3.191870 1.311479 12 H 3.274883 3.947047 3.070206 2.603944 1.067996 13 H 3.629109 4.520108 2.316803 3.464660 2.084244 14 H 4.323141 5.409781 3.617462 4.106920 2.081204 15 C 2.130809 2.094295 3.544072 2.944695 3.240704 16 H 2.484526 2.434314 4.329455 3.909085 4.215426 11 12 13 14 15 11 C 0.000000 12 H 2.053493 0.000000 13 H 1.073681 3.021927 0.000000 14 H 1.073245 2.385072 1.833223 0.000000 15 C 4.416489 3.095635 4.943554 5.100863 0.000000 16 H 5.309469 4.090494 5.769983 5.978789 1.075913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967315 -1.089436 0.174803 2 1 0 -1.212366 -1.555565 0.766622 3 1 0 -2.861263 -1.655947 -0.003900 4 6 0 -0.680675 1.105325 -0.225313 5 6 0 0.576682 0.737376 0.611584 6 1 0 -0.331282 1.322418 -1.230448 7 1 0 -1.122040 2.007716 0.192778 8 1 0 1.270174 1.567556 0.549219 9 1 0 0.282689 0.605919 1.648481 10 6 0 1.313851 -0.498017 0.110484 11 6 0 2.543115 -0.447421 -0.343749 12 1 0 0.804295 -1.436569 0.119856 13 1 0 3.092134 0.474754 -0.374805 14 1 0 3.041809 -1.328876 -0.698989 15 6 0 -1.837875 0.111334 -0.333897 16 1 0 -2.650849 0.483621 -0.932283 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8081864 2.0259306 1.7218052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4312686725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685083388 A.U. after 13 cycles Convg = 0.3091D-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 0.002877061 -0.002335688 0.000378939 2 1 0.004035155 -0.000035659 0.001412095 3 1 0.002152965 -0.000389356 -0.000016217 4 6 0.003001351 -0.005445139 -0.002044181 5 6 0.004040137 -0.012230280 -0.003506507 6 1 -0.003796630 -0.001222139 0.002549168 7 1 -0.001688214 0.005200144 -0.002798071 8 1 -0.000256927 -0.000211935 0.004490011 9 1 0.001038019 0.000823266 -0.000463735 10 6 -0.007070689 0.001869228 0.007577038 11 6 0.001550762 0.002674304 -0.004737688 12 1 0.000249161 -0.003325903 0.001574641 13 1 0.000408841 0.001191013 -0.001773783 14 1 -0.000091482 0.002052100 -0.000636484 15 6 -0.004350541 0.010101861 -0.002899277 16 1 -0.002098970 0.001284182 0.000894051 ------------------------------------------------------------------- Cartesian Forces: Max 0.012230280 RMS 0.003658442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010314015 RMS 0.003092023 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-03 DEPred=-9.78D-04 R= 2.35D+00 SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2442D+00 Trust test= 2.35D+00 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00325 0.01221 0.01313 Eigenvalues --- 0.02680 0.02681 0.02682 0.02821 0.03339 Eigenvalues --- 0.04162 0.05313 0.05404 0.09340 0.10317 Eigenvalues --- 0.12801 0.13196 0.14965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16144 0.21017 0.22047 Eigenvalues --- 0.22117 0.27261 0.28397 0.28526 0.35743 Eigenvalues --- 0.36980 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37317 0.41025 Eigenvalues --- 0.53939 0.75930 RFO step: Lambda=-8.95038747D-03 EMin= 2.35675786D-03 Quartic linear search produced a step of -0.23495. Iteration 1 RMS(Cart)= 0.20057474 RMS(Int)= 0.01584144 Iteration 2 RMS(Cart)= 0.02518494 RMS(Int)= 0.00055987 Iteration 3 RMS(Cart)= 0.00032421 RMS(Int)= 0.00053044 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00053044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01544 0.00355 -0.00222 0.02185 0.01963 2.03507 R2 2.02828 0.00016 -0.00084 0.00107 0.00022 2.02850 R3 2.47646 0.00867 0.01227 0.00172 0.01399 2.49046 R4 2.93774 -0.00428 0.00092 -0.03082 -0.02990 2.90784 R5 2.05233 0.00009 -0.00433 0.00466 0.00033 2.05266 R6 2.05617 -0.00066 -0.00491 0.00352 -0.00138 2.05478 R7 2.89006 -0.00843 0.01134 -0.06696 -0.05562 2.83444 R8 2.04756 0.00007 -0.00367 0.00398 0.00031 2.04788 R9 2.05178 0.00010 -0.00438 0.00516 0.00078 2.05256 R10 2.87879 -0.00472 0.00825 -0.03623 -0.02798 2.85081 R11 2.47834 0.00933 0.01114 0.00707 0.01821 2.49654 R12 2.01822 0.00277 -0.00202 0.01764 0.01562 2.03384 R13 2.02896 0.00064 -0.00102 0.00272 0.00170 2.03066 R14 2.02814 0.00020 -0.00086 0.00133 0.00046 2.02860 R15 2.03318 0.00138 -0.00196 0.00663 0.00467 2.03785 A1 2.03898 -0.00237 0.00696 -0.01812 -0.01127 2.02772 A2 2.14832 0.00037 -0.00425 -0.00392 -0.00827 2.14005 A3 2.09585 0.00202 -0.00286 0.02224 0.01928 2.11513 A4 1.86016 0.00517 -0.00451 0.07487 0.07096 1.93112 A5 1.89391 0.00103 0.00122 -0.00127 0.00085 1.89476 A6 2.09022 -0.01031 -0.00099 -0.11441 -0.11437 1.97585 A7 1.89688 -0.00367 0.00281 -0.04356 -0.04163 1.85525 A8 1.88350 0.00255 0.00454 0.01486 0.02097 1.90447 A9 1.83317 0.00522 -0.00249 0.06848 0.06503 1.89821 A10 1.88108 -0.00090 0.00177 -0.01402 -0.01191 1.86917 A11 1.90051 0.00180 -0.00015 0.02810 0.02805 1.92856 A12 1.98913 -0.00207 -0.00199 -0.03156 -0.03340 1.95574 A13 1.89762 -0.00144 0.00229 -0.02404 -0.02177 1.87585 A14 1.86784 0.00166 -0.00587 0.04150 0.03546 1.90330 A15 1.92514 0.00086 0.00400 -0.00093 0.00322 1.92836 A16 2.13673 0.00416 -0.00924 0.03721 0.02797 2.16471 A17 2.07020 -0.00454 0.00961 -0.05165 -0.04205 2.02815 A18 2.07618 0.00038 -0.00035 0.01443 0.01408 2.09026 A19 2.12051 0.00136 -0.00423 0.01377 0.00955 2.13005 A20 2.11588 0.00148 -0.00364 0.01401 0.01037 2.12625 A21 2.04680 -0.00285 0.00787 -0.02779 -0.01992 2.02688 A22 2.26882 -0.00458 -0.00976 -0.05733 -0.06763 2.20119 A23 2.04688 0.00448 -0.00302 0.05629 0.05269 2.09957 A24 1.96745 0.00010 0.01262 0.00141 0.01352 1.98098 D1 -0.01087 0.00090 0.00634 -0.01161 -0.00584 -0.01671 D2 3.12185 0.00240 0.01845 0.04567 0.06469 -3.09665 D3 3.14033 -0.00100 -0.00528 -0.03645 -0.04229 3.09803 D4 -0.01014 0.00050 0.00683 0.02083 0.02823 0.01810 D5 0.99172 0.00160 0.01734 0.17751 0.19560 1.18732 D6 3.04734 0.00036 0.02098 0.15641 0.17805 -3.05780 D7 -1.07852 0.00139 0.02467 0.15430 0.17942 -0.89909 D8 -1.04827 0.00265 0.01583 0.18965 0.20601 -0.84227 D9 1.00735 0.00142 0.01947 0.16855 0.18845 1.19580 D10 -3.11850 0.00245 0.02316 0.16643 0.18983 -2.92868 D11 3.13293 0.00213 0.01888 0.18043 0.19842 -2.95184 D12 -1.09463 0.00090 0.02252 0.15933 0.18086 -0.91377 D13 1.06270 0.00193 0.02621 0.15721 0.18224 1.24493 D14 -0.01628 0.00114 0.03047 0.15609 0.18515 0.16887 D15 3.13386 -0.00032 0.01850 0.10064 0.11855 -3.03077 D16 2.11349 0.00283 0.02753 0.18703 0.21409 2.32759 D17 -1.01955 0.00136 0.01556 0.13159 0.14750 -0.87205 D18 -2.14838 0.00234 0.03159 0.17740 0.20963 -1.93875 D19 1.00176 0.00087 0.01962 0.12196 0.14304 1.14480 D20 2.03408 -0.00096 0.00086 -0.01251 -0.01189 2.02219 D21 -1.09460 -0.00104 -0.00063 -0.01147 -0.01232 -1.10691 D22 -0.04369 0.00027 0.00370 -0.00434 -0.00041 -0.04410 D23 3.11082 0.00019 0.00221 -0.00331 -0.00084 3.10998 D24 -2.10516 0.00056 0.00227 0.00074 0.00298 -2.10218 D25 1.04934 0.00048 0.00078 0.00178 0.00256 1.05190 D26 0.00935 -0.00013 -0.00137 -0.00099 -0.00237 0.00697 D27 -3.13356 -0.00017 -0.00084 -0.00295 -0.00380 -3.13737 D28 3.13798 -0.00009 0.00016 -0.00250 -0.00232 3.13566 D29 -0.00493 -0.00012 0.00069 -0.00446 -0.00376 -0.00868 Item Value Threshold Converged? Maximum Force 0.010314 0.000450 NO RMS Force 0.003092 0.000300 NO Maximum Displacement 0.715781 0.001800 NO RMS Displacement 0.200735 0.001200 NO Predicted change in Energy=-6.847258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071796 -2.247367 -3.265337 2 1 0 -0.103778 -1.784895 -3.171515 3 1 0 -1.085106 -3.320693 -3.273256 4 6 0 -2.302322 -0.055900 -3.282540 5 6 0 -0.942594 0.659683 -3.365388 6 1 0 -2.960952 0.279941 -4.078339 7 1 0 -2.784409 0.223937 -2.348944 8 1 0 -1.115813 1.701830 -3.123917 9 1 0 -0.257625 0.262075 -2.622090 10 6 0 -0.337136 0.567724 -4.744077 11 6 0 -0.117984 1.609579 -5.526284 12 1 0 -0.089010 -0.421051 -5.089184 13 1 0 -0.356680 2.611873 -5.221075 14 1 0 0.311936 1.502819 -6.504114 15 6 0 -2.188024 -1.550454 -3.337343 16 1 0 -3.140750 -2.052993 -3.389079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076913 0.000000 3 H 1.073438 1.825385 0.000000 4 C 2.513369 2.799169 3.484333 0.000000 5 C 2.911640 2.591749 3.983992 1.538760 0.000000 6 H 3.258400 3.639962 4.139024 1.086222 2.173999 7 H 3.143273 3.449320 4.038117 1.087344 2.148328 8 H 3.951973 3.630940 5.024836 2.126635 1.083689 9 H 2.715501 2.125000 3.734297 2.172116 1.086170 10 C 3.263608 2.839405 4.224045 2.527242 1.508582 11 C 4.571398 4.131295 5.506273 3.546764 2.500351 12 H 2.761833 2.353241 3.563387 2.880286 2.206370 13 H 5.286636 4.857594 6.286489 3.828896 2.756431 14 H 5.144734 4.699798 5.971302 4.431985 3.483723 15 C 1.317892 2.103935 2.086692 1.499920 2.537043 16 H 2.081746 3.056536 2.417882 2.168570 3.491571 6 7 8 9 10 6 H 0.000000 7 H 1.739284 0.000000 8 H 2.517385 2.359865 0.000000 9 H 3.070660 2.541791 1.749631 0.000000 10 C 2.722211 3.441510 2.125430 2.145361 0.000000 11 C 3.456436 4.373250 2.602986 3.204623 1.321113 12 H 3.124300 3.897448 3.069727 2.565472 1.076262 13 H 3.677769 4.454799 2.408844 3.505151 2.099156 14 H 4.253423 5.337446 3.674752 4.115089 2.096051 15 C 2.120574 2.116853 3.431113 2.742862 3.145053 16 H 2.439260 2.528491 4.274269 3.776272 4.069942 11 12 13 14 15 11 C 0.000000 12 H 2.077343 0.000000 13 H 1.074579 3.047568 0.000000 14 H 1.073490 2.421582 1.822975 0.000000 15 C 4.366043 2.958100 4.922116 5.059715 0.000000 16 H 5.207610 3.855738 5.733082 5.853913 1.078383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.924383 -1.030583 0.203350 2 1 0 -1.231064 -1.380014 0.949640 3 1 0 -2.770696 -1.662114 0.010500 4 6 0 -0.666709 1.106930 -0.204466 5 6 0 0.462196 0.564839 0.689678 6 1 0 -0.274739 1.422527 -1.167086 7 1 0 -1.081264 1.996920 0.262844 8 1 0 1.099653 1.404124 0.941927 9 1 0 0.057003 0.172390 1.617885 10 6 0 1.286159 -0.485700 -0.012658 11 6 0 2.566822 -0.346871 -0.305858 12 1 0 0.769464 -1.388310 -0.289539 13 1 0 3.116970 0.540490 -0.051602 14 1 0 3.118707 -1.116970 -0.810588 15 6 0 -1.772769 0.118055 -0.424729 16 1 0 -2.511934 0.450945 -1.135876 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2081455 2.0611891 1.8084970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0241551721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687938368 A.U. after 13 cycles Convg = 0.3683D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001496361 -0.001958714 0.001815244 2 1 -0.003424166 -0.003249651 -0.001196506 3 1 0.000305289 0.000092636 -0.000441273 4 6 0.003337436 0.000265858 0.002349327 5 6 -0.003260820 0.010548422 -0.002793334 6 1 0.003189769 0.001966888 -0.000996963 7 1 -0.000865023 -0.001348959 0.000837032 8 1 0.003423407 0.001753633 0.000274428 9 1 -0.002568695 0.000299412 -0.000197758 10 6 0.003267936 0.004806673 -0.005182297 11 6 -0.000674908 -0.004907328 0.003051249 12 1 -0.000601004 0.002247464 -0.000278361 13 1 0.000095127 -0.000009804 0.000499632 14 1 -0.000378154 -0.000399638 -0.000132591 15 6 -0.003495069 -0.006739222 0.004361309 16 1 0.003145235 -0.003367672 -0.001969137 ------------------------------------------------------------------- Cartesian Forces: Max 0.010548422 RMS 0.002965220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020198311 RMS 0.004233035 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.85D-03 DEPred=-6.85D-03 R= 4.17D-01 Trust test= 4.17D-01 RLast= 7.45D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00574 0.01255 0.01461 Eigenvalues --- 0.02681 0.02682 0.02684 0.02878 0.03851 Eigenvalues --- 0.04359 0.05272 0.05449 0.09090 0.09418 Eigenvalues --- 0.12061 0.12799 0.13827 0.16000 0.16000 Eigenvalues --- 0.16006 0.16133 0.16331 0.20051 0.22014 Eigenvalues --- 0.22382 0.27221 0.28360 0.28797 0.36268 Eigenvalues --- 0.36766 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37361 0.44885 Eigenvalues --- 0.54221 0.76596 RFO step: Lambda=-2.42900420D-03 EMin= 2.35732361D-03 Quartic linear search produced a step of -0.28594. Iteration 1 RMS(Cart)= 0.06281636 RMS(Int)= 0.00124866 Iteration 2 RMS(Cart)= 0.00170355 RMS(Int)= 0.00023637 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00023636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03507 -0.00458 -0.00561 -0.00548 -0.01110 2.02397 R2 2.02850 -0.00009 -0.00006 -0.00157 -0.00163 2.02687 R3 2.49046 -0.00119 -0.00400 0.01486 0.01086 2.50131 R4 2.90784 0.00631 0.00855 0.00622 0.01477 2.92261 R5 2.05266 -0.00060 -0.00009 -0.00749 -0.00759 2.04508 R6 2.05478 0.00076 0.00040 -0.00594 -0.00554 2.04924 R7 2.83444 0.01470 0.01590 0.03359 0.04949 2.88393 R8 2.04788 0.00120 -0.00009 -0.00360 -0.00369 2.04419 R9 2.05256 -0.00186 -0.00022 -0.00934 -0.00956 2.04300 R10 2.85081 0.00245 0.00800 0.01167 0.01967 2.87048 R11 2.49654 -0.00638 -0.00521 0.00896 0.00375 2.50029 R12 2.03384 -0.00211 -0.00447 -0.00221 -0.00667 2.02717 R13 2.03066 0.00011 -0.00049 -0.00149 -0.00198 2.02868 R14 2.02860 0.00001 -0.00013 -0.00137 -0.00150 2.02710 R15 2.03785 -0.00111 -0.00133 -0.00441 -0.00574 2.03210 A1 2.02772 -0.00116 0.00322 0.01014 0.01305 2.04077 A2 2.14005 0.00179 0.00236 -0.00763 -0.00557 2.13448 A3 2.11513 -0.00060 -0.00551 -0.00162 -0.00744 2.10769 A4 1.93112 -0.01001 -0.02029 -0.02285 -0.04310 1.88802 A5 1.89476 -0.00281 -0.00024 0.00615 0.00549 1.90024 A6 1.97585 0.02020 0.03270 0.00789 0.04034 2.01620 A7 1.85525 0.00338 0.01190 0.00657 0.01871 1.87396 A8 1.90447 -0.00370 -0.00599 -0.00370 -0.00972 1.89474 A9 1.89821 -0.00806 -0.01860 0.00647 -0.01226 1.88595 A10 1.86917 0.00314 0.00341 0.03295 0.03633 1.90550 A11 1.92856 -0.00306 -0.00802 -0.01732 -0.02556 1.90300 A12 1.95574 0.00192 0.00955 -0.01556 -0.00638 1.94936 A13 1.87585 -0.00053 0.00622 -0.00155 0.00495 1.88080 A14 1.90330 -0.00292 -0.01014 0.01338 0.00313 1.90643 A15 1.92836 0.00137 -0.00092 -0.00951 -0.01091 1.91745 A16 2.16471 0.00009 -0.00800 -0.00903 -0.01704 2.14767 A17 2.02815 0.00087 0.01202 0.00676 0.01877 2.04692 A18 2.09026 -0.00096 -0.00403 0.00218 -0.00185 2.08841 A19 2.13005 -0.00031 -0.00273 -0.00730 -0.01003 2.12002 A20 2.12625 -0.00021 -0.00297 -0.00591 -0.00888 2.11737 A21 2.02688 0.00052 0.00570 0.01322 0.01892 2.04580 A22 2.20119 0.00978 0.01934 -0.01783 0.00107 2.20226 A23 2.09957 -0.00940 -0.01507 -0.01502 -0.03052 2.06905 A24 1.98098 -0.00033 -0.00387 0.03518 0.03086 2.01184 D1 -0.01671 -0.00024 0.00167 -0.00594 -0.00476 -0.02147 D2 -3.09665 -0.00118 -0.01850 -0.05684 -0.07484 3.11170 D3 3.09803 0.00088 0.01209 0.03507 0.04667 -3.13849 D4 0.01810 -0.00006 -0.00807 -0.01583 -0.02341 -0.00532 D5 1.18732 -0.00135 -0.05593 0.11691 0.06100 1.24832 D6 -3.05780 -0.00181 -0.05091 0.12475 0.07359 -2.98421 D7 -0.89909 -0.00090 -0.05130 0.08849 0.03722 -0.86187 D8 -0.84227 0.00183 -0.05890 0.11819 0.05936 -0.78290 D9 1.19580 0.00137 -0.05389 0.12602 0.07195 1.26775 D10 -2.92868 0.00228 -0.05428 0.08976 0.03558 -2.89310 D11 -2.95184 0.00092 -0.05674 0.10058 0.04400 -2.90784 D12 -0.91377 0.00046 -0.05172 0.10842 0.05658 -0.85719 D13 1.24493 0.00137 -0.05211 0.07215 0.02021 1.26515 D14 0.16887 0.00217 -0.05294 0.08951 0.03647 0.20534 D15 -3.03077 0.00275 -0.03390 0.13602 0.10270 -2.92807 D16 2.32759 0.00064 -0.06122 0.06270 0.00117 2.32876 D17 -0.87205 0.00121 -0.04218 0.10921 0.06740 -0.80465 D18 -1.93875 -0.00176 -0.05994 0.07205 0.01150 -1.92725 D19 1.14480 -0.00118 -0.04090 0.11856 0.07773 1.22253 D20 2.02219 0.00162 0.00340 0.03626 0.03965 2.06184 D21 -1.10691 0.00196 0.00352 0.04459 0.04814 -1.05878 D22 -0.04410 -0.00156 0.00012 -0.00376 -0.00371 -0.04781 D23 3.10998 -0.00123 0.00024 0.00457 0.00477 3.11475 D24 -2.10218 0.00005 -0.00085 -0.00438 -0.00520 -2.10738 D25 1.05190 0.00038 -0.00073 0.00395 0.00329 1.05519 D26 0.00697 0.00041 0.00068 0.00883 0.00948 0.01645 D27 -3.13737 0.00054 0.00109 0.01111 0.01218 -3.12519 D28 3.13566 0.00008 0.00066 0.00025 0.00094 3.13660 D29 -0.00868 0.00021 0.00107 0.00253 0.00363 -0.00505 Item Value Threshold Converged? Maximum Force 0.020198 0.000450 NO RMS Force 0.004233 0.000300 NO Maximum Displacement 0.193540 0.001800 NO RMS Displacement 0.062340 0.001200 NO Predicted change in Energy=-1.793050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092264 -2.305359 -3.182465 2 1 0 -0.125699 -1.858114 -3.069098 3 1 0 -1.131033 -3.376768 -3.214052 4 6 0 -2.282533 -0.060614 -3.284195 5 6 0 -0.931604 0.685846 -3.382616 6 1 0 -2.906653 0.260902 -4.107769 7 1 0 -2.780066 0.233898 -2.366768 8 1 0 -1.080241 1.725337 -3.122762 9 1 0 -0.241675 0.262185 -2.666160 10 6 0 -0.342601 0.598765 -4.780051 11 6 0 -0.123008 1.660733 -5.538068 12 1 0 -0.118584 -0.379439 -5.159111 13 1 0 -0.340806 2.652573 -5.189796 14 1 0 0.280641 1.565757 -6.527373 15 6 0 -2.195102 -1.584050 -3.306856 16 1 0 -3.130814 -2.095545 -3.445340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071041 0.000000 3 H 1.072575 1.827024 0.000000 4 C 2.542828 2.815885 3.511090 0.000000 5 C 3.002196 2.686915 4.070997 1.546577 0.000000 6 H 3.276263 3.647297 4.145384 1.082208 2.146450 7 H 3.156242 3.451876 4.058831 1.084411 2.157085 8 H 4.031156 3.708794 5.103174 2.158978 1.081738 9 H 2.753608 2.161360 3.785911 2.156680 1.081111 10 C 3.398266 3.001777 4.344979 2.536869 1.518990 11 C 4.713620 4.298617 5.638580 3.564622 2.500041 12 H 2.926491 2.560212 3.713797 2.880909 2.225257 13 H 5.401403 4.988981 6.393823 3.842265 2.735499 14 H 5.297058 4.883408 6.115511 4.442202 3.483286 15 C 1.323637 2.100969 2.086791 1.526111 2.598960 16 H 2.066111 3.037870 2.386243 2.210541 3.546350 6 7 8 9 10 6 H 0.000000 7 H 1.745806 0.000000 8 H 2.539801 2.384391 0.000000 9 H 3.029909 2.556143 1.747138 0.000000 10 C 2.672168 3.449391 2.135388 2.142897 0.000000 11 C 3.428406 4.376410 2.598879 3.196541 1.323098 12 H 3.047735 3.906002 3.082463 2.577137 1.072731 13 H 3.670755 4.446287 2.383099 3.477430 2.094283 14 H 4.209035 5.334081 3.669992 4.108659 2.092042 15 C 2.133451 2.128586 3.496976 2.763142 3.219743 16 H 2.458028 2.590877 4.348338 3.809611 4.100597 11 12 13 14 15 11 C 0.000000 12 H 2.075074 0.000000 13 H 1.073534 3.040299 0.000000 14 H 1.072696 2.411495 1.832069 0.000000 15 C 4.449775 3.032138 4.993280 5.140265 0.000000 16 H 5.247479 3.867242 5.776841 5.877252 1.075343 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 -2.032322 -0.990261 0.226057 2 1 0 -1.371943 -1.348627 0.989341 3 1 0 -2.882694 -1.601126 -0.006599 4 6 0 -0.643000 1.095666 -0.203673 5 6 0 0.499741 0.555363 0.687457 6 1 0 -0.224269 1.360876 -1.165703 7 1 0 -1.034646 2.004118 0.240486 8 1 0 1.145438 1.374915 0.973058 9 1 0 0.075782 0.139284 1.590750 10 6 0 1.320687 -0.501213 -0.031589 11 6 0 2.609980 -0.359234 -0.292650 12 1 0 0.808956 -1.388226 -0.351107 13 1 0 3.149640 0.518228 0.009512 14 1 0 3.159729 -1.117437 -0.815700 15 6 0 -1.809804 0.138171 -0.429032 16 1 0 -2.497685 0.427037 -1.203460 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3492521 1.9629974 1.7438148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0674589935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689004131 A.U. after 11 cycles Convg = 0.7259D-08 -V/T = 2.0020 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 -0.010011932 0.005132510 -0.002679839 2 1 0.001229455 -0.001518167 0.001288510 3 1 0.001192602 -0.000502636 0.000879135 4 6 0.001718194 -0.005593779 -0.000366480 5 6 0.001124364 -0.006382955 -0.006266844 6 1 -0.002540532 0.000829867 -0.000712661 7 1 -0.001878496 0.000425609 0.001376571 8 1 -0.000426894 0.001121662 0.000261117 9 1 0.001907425 0.000870008 0.002735617 10 6 -0.000651154 0.012314054 -0.000918038 11 6 -0.001154550 -0.009490747 0.004757141 12 1 -0.000604488 -0.001554964 0.001149515 13 1 0.000377388 0.001085572 -0.001050821 14 1 0.000190791 0.001433736 -0.000588617 15 6 0.010970349 0.000725995 -0.001127070 16 1 -0.001442523 0.001104234 0.001262763 ------------------------------------------------------------------- Cartesian Forces: Max 0.012314054 RMS 0.003783011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008067640 RMS 0.002009544 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -1.07D-03 DEPred=-1.79D-03 R= 5.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.1822D-01 Trust test= 5.94D-01 RLast= 2.73D-01 DXMaxT set to 8.18D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00626 0.01245 0.01441 Eigenvalues --- 0.02679 0.02681 0.02690 0.02999 0.03714 Eigenvalues --- 0.04548 0.05317 0.05711 0.09037 0.09738 Eigenvalues --- 0.12756 0.13247 0.14803 0.15963 0.16000 Eigenvalues --- 0.16002 0.16133 0.16547 0.20758 0.21977 Eigenvalues --- 0.22796 0.28093 0.28339 0.29866 0.36371 Eigenvalues --- 0.36995 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37299 0.37783 0.41245 Eigenvalues --- 0.54005 0.69481 RFO step: Lambda=-1.16683598D-03 EMin= 2.35418190D-03 Quartic linear search produced a step of -0.28423. Iteration 1 RMS(Cart)= 0.07335724 RMS(Int)= 0.00209621 Iteration 2 RMS(Cart)= 0.00296616 RMS(Int)= 0.00006785 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00006767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02397 0.00061 0.00315 -0.00133 0.00183 2.02580 R2 2.02687 0.00043 0.00046 0.00119 0.00166 2.02853 R3 2.50131 -0.00807 -0.00309 -0.01063 -0.01371 2.48760 R4 2.92261 0.00037 -0.00420 0.00631 0.00211 2.92472 R5 2.04508 0.00225 0.00216 0.00525 0.00740 2.05248 R6 2.04924 0.00214 0.00158 0.00597 0.00754 2.05678 R7 2.88393 -0.00482 -0.01407 -0.00160 -0.01566 2.86827 R8 2.04419 0.00120 0.00105 0.00489 0.00593 2.05012 R9 2.04300 0.00269 0.00272 0.00468 0.00740 2.05040 R10 2.87048 -0.00401 -0.00559 -0.01323 -0.01882 2.85166 R11 2.50029 -0.00748 -0.00107 -0.01337 -0.01443 2.48586 R12 2.02717 0.00089 0.00190 0.00135 0.00325 2.03042 R13 2.02868 0.00059 0.00056 0.00217 0.00273 2.03142 R14 2.02710 0.00049 0.00043 0.00143 0.00186 2.02896 R15 2.03210 0.00057 0.00163 0.00164 0.00328 2.03538 A1 2.04077 -0.00219 -0.00371 -0.01879 -0.02270 2.01807 A2 2.13448 0.00175 0.00158 0.01413 0.01551 2.14999 A3 2.10769 0.00047 0.00211 0.00532 0.00724 2.11493 A4 1.88802 0.00043 0.01225 -0.01228 -0.00018 1.88784 A5 1.90024 0.00023 -0.00156 0.00029 -0.00129 1.89896 A6 2.01620 0.00089 -0.01147 0.03435 0.02276 2.03896 A7 1.87396 -0.00066 -0.00532 -0.01503 -0.02038 1.85359 A8 1.89474 -0.00049 0.00276 -0.00443 -0.00190 1.89285 A9 1.88595 -0.00052 0.00349 -0.00621 -0.00270 1.88325 A10 1.90550 -0.00069 -0.01033 0.00527 -0.00506 1.90044 A11 1.90300 0.00071 0.00726 -0.00246 0.00474 1.90773 A12 1.94936 0.00048 0.00181 0.00764 0.00948 1.95883 A13 1.88080 -0.00053 -0.00141 -0.01510 -0.01657 1.86423 A14 1.90643 -0.00025 -0.00089 -0.00155 -0.00236 1.90406 A15 1.91745 0.00023 0.00310 0.00537 0.00850 1.92595 A16 2.14767 0.00392 0.00484 0.02075 0.02559 2.17326 A17 2.04692 -0.00380 -0.00533 -0.02200 -0.02734 2.01958 A18 2.08841 -0.00013 0.00053 0.00125 0.00178 2.09019 A19 2.12002 0.00095 0.00285 0.00703 0.00988 2.12990 A20 2.11737 0.00103 0.00252 0.00780 0.01032 2.12769 A21 2.04580 -0.00198 -0.00538 -0.01483 -0.02021 2.02559 A22 2.20226 0.00446 -0.00030 0.03169 0.03129 2.23355 A23 2.06905 -0.00060 0.00867 -0.01383 -0.00525 2.06380 A24 2.01184 -0.00386 -0.00877 -0.01768 -0.02656 1.98528 D1 -0.02147 0.00053 0.00135 0.00576 0.00716 -0.01430 D2 3.11170 0.00148 0.02127 0.03239 0.05361 -3.11787 D3 -3.13849 -0.00114 -0.01326 -0.02680 -0.04000 3.10470 D4 -0.00532 -0.00018 0.00665 -0.00016 0.00644 0.00113 D5 1.24832 -0.00033 -0.01734 -0.06722 -0.08465 1.16368 D6 -2.98421 -0.00095 -0.02092 -0.08378 -0.10471 -3.08892 D7 -0.86187 0.00013 -0.01058 -0.07373 -0.08435 -0.94622 D8 -0.78290 0.00010 -0.01687 -0.04287 -0.05980 -0.84270 D9 1.26775 -0.00052 -0.02045 -0.05943 -0.07986 1.18789 D10 -2.89310 0.00056 -0.01011 -0.04938 -0.05951 -2.95261 D11 -2.90784 -0.00002 -0.01250 -0.05892 -0.07139 -2.97923 D12 -0.85719 -0.00064 -0.01608 -0.07548 -0.09146 -0.94864 D13 1.26515 0.00044 -0.00575 -0.06543 -0.07110 1.19405 D14 0.20534 0.00041 -0.01037 -0.02904 -0.03935 0.16599 D15 -2.92807 -0.00053 -0.02919 -0.05492 -0.08413 -3.01220 D16 2.32876 0.00122 -0.00033 -0.02479 -0.02509 2.30367 D17 -0.80465 0.00028 -0.01916 -0.05067 -0.06986 -0.87452 D18 -1.92725 -0.00010 -0.00327 -0.04818 -0.05143 -1.97867 D19 1.22253 -0.00104 -0.02209 -0.07406 -0.09620 1.12633 D20 2.06184 -0.00060 -0.01127 0.01566 0.00437 2.06621 D21 -1.05878 -0.00059 -0.01368 0.01596 0.00226 -1.05651 D22 -0.04781 0.00012 0.00106 0.00516 0.00621 -0.04161 D23 3.11475 0.00012 -0.00136 0.00547 0.00411 3.11886 D24 -2.10738 0.00078 0.00148 0.02127 0.02277 -2.08460 D25 1.05519 0.00078 -0.00093 0.02158 0.02067 1.07586 D26 0.01645 0.00006 -0.00270 0.00281 0.00012 0.01657 D27 -3.12519 -0.00003 -0.00346 0.00142 -0.00204 -3.12723 D28 3.13660 0.00001 -0.00027 0.00224 0.00198 3.13858 D29 -0.00505 -0.00008 -0.00103 0.00085 -0.00018 -0.00523 Item Value Threshold Converged? Maximum Force 0.008068 0.000450 NO RMS Force 0.002010 0.000300 NO Maximum Displacement 0.242767 0.001800 NO RMS Displacement 0.073218 0.001200 NO Predicted change in Energy=-7.471834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093578 -2.322140 -3.270805 2 1 0 -0.105379 -1.913116 -3.197565 3 1 0 -1.152660 -3.393885 -3.283806 4 6 0 -2.278064 -0.065522 -3.264274 5 6 0 -0.951573 0.725065 -3.367983 6 1 0 -2.932650 0.264780 -4.065576 7 1 0 -2.775688 0.204623 -2.334752 8 1 0 -1.147721 1.769992 -3.152079 9 1 0 -0.262853 0.371439 -2.607787 10 6 0 -0.325464 0.612810 -4.736400 11 6 0 -0.108788 1.629362 -5.542692 12 1 0 -0.065890 -0.381489 -5.050144 13 1 0 -0.356799 2.638457 -5.267379 14 1 0 0.328516 1.499586 -6.514654 15 6 0 -2.179240 -1.579178 -3.317774 16 1 0 -3.134210 -2.074678 -3.368812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072008 0.000000 3 H 1.073451 1.815740 0.000000 4 C 2.548602 2.852826 3.513533 0.000000 5 C 3.052059 2.775804 4.124714 1.547695 0.000000 6 H 3.272002 3.672892 4.143109 1.086125 2.150155 7 H 3.176510 3.515653 4.060071 1.088402 2.160051 8 H 4.094212 3.828033 5.165559 2.158559 1.084878 9 H 2.895697 2.364705 3.927648 2.164020 1.085027 10 C 3.369258 2.965933 4.341415 2.537703 1.509032 11 C 4.663223 4.248387 5.605822 3.573455 2.501480 12 H 2.826361 2.404057 3.657259 2.860574 2.199674 13 H 5.397840 5.006413 6.399774 3.874944 2.760893 14 H 5.210614 4.778900 6.048001 4.450707 3.484258 15 C 1.316381 2.104011 2.085229 1.517822 2.611364 16 H 2.057916 3.037967 2.382031 2.186464 3.549995 6 7 8 9 10 6 H 0.000000 7 H 1.738968 0.000000 8 H 2.507213 2.401809 0.000000 9 H 3.043738 2.533124 1.742181 0.000000 10 C 2.714507 3.455160 2.127263 2.143168 0.000000 11 C 3.466721 4.408301 2.610400 3.196838 1.315460 12 H 3.099251 3.880708 3.066249 2.563358 1.074452 13 H 3.703199 4.513854 2.419562 3.495944 2.094318 14 H 4.261212 5.365128 3.682296 4.109263 2.091949 15 C 2.127679 2.122270 3.508337 2.825159 3.202155 16 H 2.449321 2.528444 4.332967 3.848030 4.120916 11 12 13 14 15 11 C 0.000000 12 H 2.070741 0.000000 13 H 1.074979 3.041693 0.000000 14 H 1.073679 2.416359 1.822740 0.000000 15 C 4.419476 2.983591 4.991062 5.097810 0.000000 16 H 5.253461 3.886947 5.790701 5.887458 1.077076 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 -2.006662 -1.023365 0.213930 2 1 0 -1.341153 -1.412438 0.958862 3 1 0 -2.877657 -1.617891 0.013423 4 6 0 -0.657932 1.096009 -0.215668 5 6 0 0.522992 0.623314 0.665999 6 1 0 -0.265439 1.363292 -1.192487 7 1 0 -1.067553 2.011145 0.207837 8 1 0 1.180711 1.465555 0.853071 9 1 0 0.144125 0.300766 1.630212 10 6 0 1.313409 -0.485264 0.015250 11 6 0 2.585057 -0.401832 -0.310917 12 1 0 0.766040 -1.384893 -0.198060 13 1 0 3.166662 0.481218 -0.117167 14 1 0 3.103762 -1.213601 -0.785008 15 6 0 -1.802619 0.118206 -0.408999 16 1 0 -2.534966 0.444437 -1.128260 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1544305 1.9916534 1.7448251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1922497345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689250008 A.U. after 11 cycles Convg = 0.5927D-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 0.000602002 0.000239178 0.001910465 2 1 0.000412380 0.000998480 -0.000260154 3 1 -0.000413200 0.000018593 -0.000591280 4 6 -0.000597658 0.000882455 -0.001278013 5 6 0.000276731 -0.001151510 0.001015005 6 1 -0.000084502 -0.000233227 -0.000287875 7 1 0.000507347 -0.000653862 0.000128423 8 1 -0.001170425 -0.000448825 0.000039879 9 1 0.000747902 -0.001093054 0.000048433 10 6 0.000187057 -0.001747713 -0.000267319 11 6 0.000218876 0.001511871 -0.000624299 12 1 -0.000106984 0.000554711 -0.000860210 13 1 -0.000199022 -0.000109526 0.000188720 14 1 0.000012184 -0.000347494 0.000227371 15 6 -0.000228100 0.001162686 0.001474847 16 1 -0.000164590 0.000417238 -0.000863996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910465 RMS 0.000749057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002972150 RMS 0.000895943 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -2.46D-04 DEPred=-7.47D-04 R= 3.29D-01 Trust test= 3.29D-01 RLast= 3.10D-01 DXMaxT set to 8.18D-01 ITU= 0 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.01021 0.01267 0.01484 Eigenvalues --- 0.02681 0.02682 0.02724 0.03060 0.03589 Eigenvalues --- 0.05113 0.05273 0.06243 0.09186 0.10021 Eigenvalues --- 0.12847 0.13278 0.14950 0.15966 0.16000 Eigenvalues --- 0.16002 0.16165 0.16604 0.20779 0.22093 Eigenvalues --- 0.22851 0.28223 0.28438 0.30028 0.36777 Eigenvalues --- 0.36922 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37319 0.37713 0.47040 Eigenvalues --- 0.53947 0.62679 RFO step: Lambda=-2.16275953D-04 EMin= 2.30764207D-03 Quartic linear search produced a step of -0.40205. Iteration 1 RMS(Cart)= 0.05087838 RMS(Int)= 0.00113037 Iteration 2 RMS(Cart)= 0.00144182 RMS(Int)= 0.00002370 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02580 0.00074 -0.00074 0.00156 0.00083 2.02663 R2 2.02853 0.00001 -0.00067 0.00037 -0.00029 2.02823 R3 2.48760 -0.00018 0.00551 -0.00453 0.00099 2.48859 R4 2.92472 -0.00146 -0.00085 -0.00201 -0.00286 2.92186 R5 2.05248 0.00019 -0.00298 0.00208 -0.00089 2.05159 R6 2.05678 -0.00028 -0.00303 0.00157 -0.00146 2.05532 R7 2.86827 -0.00287 0.00630 -0.00909 -0.00279 2.86548 R8 2.05012 -0.00021 -0.00239 0.00108 -0.00131 2.04881 R9 2.05040 0.00086 -0.00298 0.00316 0.00018 2.05059 R10 2.85166 0.00127 0.00757 -0.00366 0.00391 2.85556 R11 2.48586 0.00095 0.00580 -0.00410 0.00170 2.48756 R12 2.03042 -0.00029 -0.00131 0.00095 -0.00036 2.03006 R13 2.03142 -0.00001 -0.00110 0.00071 -0.00039 2.03102 R14 2.02896 -0.00016 -0.00075 0.00023 -0.00051 2.02845 R15 2.03538 -0.00001 -0.00132 0.00030 -0.00102 2.03436 A1 2.01807 0.00082 0.00913 -0.00293 0.00624 2.02431 A2 2.14999 -0.00073 -0.00624 0.00086 -0.00533 2.14466 A3 2.11493 -0.00008 -0.00291 0.00216 -0.00071 2.11422 A4 1.88784 0.00062 0.00007 0.00355 0.00365 1.89150 A5 1.89896 0.00131 0.00052 0.00357 0.00404 1.90300 A6 2.03896 -0.00297 -0.00915 -0.00762 -0.01676 2.02220 A7 1.85359 -0.00011 0.00819 0.00027 0.00845 1.86204 A8 1.89285 0.00149 0.00076 0.00425 0.00506 1.89791 A9 1.88325 -0.00012 0.00108 -0.00340 -0.00231 1.88094 A10 1.90044 -0.00108 0.00203 -0.00325 -0.00122 1.89922 A11 1.90773 -0.00011 -0.00190 0.00152 -0.00034 1.90739 A12 1.95883 0.00064 -0.00381 -0.00152 -0.00531 1.95352 A13 1.86423 0.00062 0.00666 -0.00074 0.00592 1.87015 A14 1.90406 -0.00008 0.00095 0.00179 0.00272 1.90678 A15 1.92595 0.00000 -0.00342 0.00216 -0.00122 1.92472 A16 2.17326 -0.00130 -0.01029 0.00553 -0.00476 2.16850 A17 2.01958 0.00158 0.01099 -0.00614 0.00485 2.02443 A18 2.09019 -0.00028 -0.00072 0.00055 -0.00017 2.09002 A19 2.12990 -0.00011 -0.00397 0.00176 -0.00221 2.12769 A20 2.12769 -0.00033 -0.00415 0.00150 -0.00265 2.12504 A21 2.02559 0.00044 0.00812 -0.00326 0.00487 2.03046 A22 2.23355 -0.00253 -0.01258 -0.00198 -0.01451 2.21904 A23 2.06380 0.00170 0.00211 0.00297 0.00513 2.06894 A24 1.98528 0.00083 0.01068 -0.00090 0.00983 1.99511 D1 -0.01430 -0.00021 -0.00288 -0.00017 -0.00302 -0.01732 D2 -3.11787 -0.00031 -0.02155 -0.00344 -0.02503 3.14028 D3 3.10470 0.00054 0.01608 0.00451 0.02064 3.12533 D4 0.00113 0.00044 -0.00259 0.00125 -0.00138 -0.00026 D5 1.16368 0.00055 0.03403 0.00724 0.04129 1.20497 D6 -3.08892 0.00062 0.04210 0.00538 0.04750 -3.04142 D7 -0.94622 0.00098 0.03391 0.00819 0.04211 -0.90411 D8 -0.84270 -0.00033 0.02404 0.00318 0.02722 -0.81549 D9 1.18789 -0.00026 0.03211 0.00132 0.03342 1.22131 D10 -2.95261 0.00010 0.02392 0.00413 0.02803 -2.92457 D11 -2.97923 0.00091 0.02870 0.01032 0.03903 -2.94020 D12 -0.94864 0.00098 0.03677 0.00846 0.04523 -0.90341 D13 1.19405 0.00134 0.02859 0.01127 0.03985 1.23390 D14 0.16599 0.00033 0.01582 0.02198 0.03786 0.20385 D15 -3.01220 0.00044 0.03382 0.02520 0.05903 -2.95317 D16 2.30367 0.00023 0.01009 0.02469 0.03480 2.33847 D17 -0.87452 0.00035 0.02809 0.02791 0.05597 -0.81855 D18 -1.97867 0.00080 0.02068 0.02542 0.04610 -1.93258 D19 1.12633 0.00092 0.03868 0.02864 0.06726 1.19359 D20 2.06621 -0.00038 -0.00175 0.03649 0.03474 2.10095 D21 -1.05651 -0.00028 -0.00091 0.04016 0.03925 -1.01726 D22 -0.04161 0.00063 -0.00250 0.04035 0.03786 -0.00374 D23 3.11886 0.00072 -0.00165 0.04402 0.04237 -3.12195 D24 -2.08460 -0.00007 -0.00916 0.03894 0.02977 -2.05484 D25 1.07586 0.00002 -0.00831 0.04260 0.03428 1.11014 D26 0.01657 -0.00006 -0.00005 0.00122 0.00118 0.01775 D27 -3.12723 -0.00001 0.00082 0.00137 0.00219 -3.12504 D28 3.13858 -0.00014 -0.00080 -0.00265 -0.00344 3.13513 D29 -0.00523 -0.00009 0.00007 -0.00250 -0.00243 -0.00766 Item Value Threshold Converged? Maximum Force 0.002972 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.167177 0.001800 NO RMS Displacement 0.050887 0.001200 NO Predicted change in Energy=-2.894710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086182 -2.305858 -3.217087 2 1 0 -0.110066 -1.874958 -3.109098 3 1 0 -1.126593 -3.378070 -3.243397 4 6 0 -2.284086 -0.068291 -3.273833 5 6 0 -0.947758 0.701928 -3.381866 6 1 0 -2.933734 0.258784 -4.079824 7 1 0 -2.777450 0.206046 -2.344175 8 1 0 -1.123797 1.743573 -3.138057 9 1 0 -0.250350 0.314548 -2.646303 10 6 0 -0.352895 0.608297 -4.767792 11 6 0 -0.102570 1.645945 -5.538132 12 1 0 -0.151671 -0.383677 -5.127704 13 1 0 -0.296003 2.652750 -5.215545 14 1 0 0.307444 1.532109 -6.523593 15 6 0 -2.181065 -1.580590 -3.314303 16 1 0 -3.125264 -2.086428 -3.421774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072445 0.000000 3 H 1.073296 1.819535 0.000000 4 C 2.538682 2.831528 3.506474 0.000000 5 C 3.015476 2.723320 4.086263 1.546183 0.000000 6 H 3.276455 3.669914 4.146334 1.085653 2.151192 7 H 3.151512 3.468519 4.047199 1.087627 2.161129 8 H 4.050378 3.757960 5.122728 2.155820 1.084185 9 H 2.809081 2.242275 3.841842 2.162508 1.085124 10 C 3.381523 2.996129 4.337454 2.533611 1.511099 11 C 4.687376 4.277502 5.617398 3.581155 2.500999 12 H 2.866801 2.510064 3.669806 2.843150 2.204596 13 H 5.404259 4.997182 6.399221 3.889316 2.755516 14 H 5.254062 4.841611 6.076677 4.454014 3.483559 15 C 1.316903 2.101856 2.085156 1.516345 2.595285 16 H 2.061044 3.038734 2.386388 2.191425 3.538086 6 7 8 9 10 6 H 0.000000 7 H 1.743469 0.000000 8 H 2.523370 2.393493 0.000000 9 H 3.042802 2.547408 1.745521 0.000000 10 C 2.693732 3.451695 2.130535 2.144183 0.000000 11 C 3.473668 4.407909 2.610133 3.187026 1.316359 12 H 3.041494 3.871760 3.070654 2.579653 1.074263 13 H 3.738791 4.515386 2.414084 3.474230 2.093682 14 H 4.254245 5.361208 3.681714 4.102068 2.091007 15 C 2.129749 2.118701 3.492699 2.786653 3.200947 16 H 2.443304 2.556879 4.330736 3.825071 4.093817 11 12 13 14 15 11 C 0.000000 12 H 2.071287 0.000000 13 H 1.074771 3.041124 0.000000 14 H 1.073407 2.414441 1.825095 0.000000 15 C 4.435774 2.973124 5.008926 5.116748 0.000000 16 H 5.248453 3.827769 5.803631 5.873548 1.076538 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 -2.013925 -1.006616 0.228930 2 1 0 -1.356457 -1.371028 0.993834 3 1 0 -2.868591 -1.618759 0.012617 4 6 0 -0.658608 1.094398 -0.211252 5 6 0 0.506807 0.588523 0.669986 6 1 0 -0.258223 1.373443 -1.181029 7 1 0 -1.069297 1.999994 0.229389 8 1 0 1.152160 1.425791 0.910736 9 1 0 0.110027 0.210655 1.606615 10 6 0 1.316836 -0.481091 -0.025139 11 6 0 2.602843 -0.382645 -0.288378 12 1 0 0.775790 -1.357497 -0.330462 13 1 0 3.176402 0.480720 -0.004189 14 1 0 3.136389 -1.162054 -0.798332 15 6 0 -1.802376 0.120615 -0.418241 16 1 0 -2.507655 0.419637 -1.174614 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2965115 1.9780752 1.7464523 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3852294552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689575893 A.U. after 11 cycles Convg = 0.3861D-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 -0.000480255 0.000077671 0.000075660 2 1 0.000156591 -0.000105057 0.000264035 3 1 0.000015598 -0.000074501 0.000215004 4 6 0.000020355 -0.000356570 -0.000110461 5 6 0.000241283 -0.001151698 -0.000105352 6 1 -0.000371029 -0.000065001 0.000117885 7 1 -0.000121566 0.000345697 0.000104192 8 1 -0.000254005 0.000058814 0.000006171 9 1 0.000337961 0.000100913 0.000198690 10 6 -0.000412034 0.000558915 -0.000046103 11 6 0.000054037 -0.000039604 0.000162880 12 1 0.000014783 -0.000054007 -0.000072205 13 1 0.000003593 0.000088066 -0.000163614 14 1 0.000088634 0.000101826 -0.000011851 15 6 0.001063295 0.000260185 -0.000878236 16 1 -0.000357244 0.000254351 0.000243305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151698 RMS 0.000331212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000775473 RMS 0.000245960 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 DE= -3.26D-04 DEPred=-2.89D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.3761D+00 5.9686D-01 Trust test= 1.13D+00 RLast= 1.99D-01 DXMaxT set to 8.18D-01 ITU= 1 0 1 0 1 0 0 Eigenvalues --- 0.00222 0.00237 0.00870 0.01272 0.01537 Eigenvalues --- 0.02678 0.02681 0.02762 0.03128 0.03685 Eigenvalues --- 0.05194 0.05296 0.06245 0.09118 0.09879 Eigenvalues --- 0.12827 0.13584 0.14833 0.15940 0.16000 Eigenvalues --- 0.16004 0.16168 0.16658 0.20701 0.22110 Eigenvalues --- 0.22980 0.27986 0.28384 0.29472 0.36590 Eigenvalues --- 0.36886 0.37200 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37266 0.37295 0.37663 0.47100 Eigenvalues --- 0.54055 0.62813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.08509227D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09028 -0.09028 Iteration 1 RMS(Cart)= 0.01761708 RMS(Int)= 0.00014236 Iteration 2 RMS(Cart)= 0.00021124 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02663 0.00013 0.00007 0.00050 0.00058 2.02720 R2 2.02823 0.00007 -0.00003 0.00014 0.00012 2.02835 R3 2.48859 -0.00016 0.00009 -0.00041 -0.00032 2.48827 R4 2.92186 -0.00010 -0.00026 -0.00044 -0.00070 2.92117 R5 2.05159 0.00011 -0.00008 0.00009 0.00001 2.05160 R6 2.05532 0.00023 -0.00013 0.00078 0.00065 2.05597 R7 2.86548 -0.00038 -0.00025 -0.00011 -0.00036 2.86512 R8 2.04881 0.00010 -0.00012 0.00050 0.00038 2.04919 R9 2.05059 0.00032 0.00002 0.00049 0.00051 2.05110 R10 2.85556 -0.00002 0.00035 -0.00078 -0.00043 2.85513 R11 2.48756 0.00015 0.00015 -0.00038 -0.00023 2.48733 R12 2.03006 0.00008 -0.00003 0.00076 0.00073 2.03079 R13 2.03102 0.00003 -0.00004 0.00013 0.00010 2.03112 R14 2.02845 0.00003 -0.00005 0.00008 0.00003 2.02848 R15 2.03436 0.00017 -0.00009 0.00028 0.00019 2.03455 A1 2.02431 -0.00014 0.00056 -0.00087 -0.00032 2.02399 A2 2.14466 0.00020 -0.00048 0.00040 -0.00009 2.14457 A3 2.11422 -0.00006 -0.00006 0.00048 0.00041 2.11463 A4 1.89150 0.00005 0.00033 0.00111 0.00144 1.89293 A5 1.90300 -0.00017 0.00036 -0.00086 -0.00050 1.90249 A6 2.02220 0.00034 -0.00151 -0.00079 -0.00231 2.01989 A7 1.86204 -0.00010 0.00076 -0.00189 -0.00113 1.86091 A8 1.89791 -0.00007 0.00046 -0.00044 0.00001 1.89792 A9 1.88094 -0.00009 -0.00021 0.00274 0.00253 1.88346 A10 1.89922 -0.00040 -0.00011 0.00002 -0.00009 1.89913 A11 1.90739 0.00010 -0.00003 0.00148 0.00145 1.90884 A12 1.95352 0.00051 -0.00048 -0.00099 -0.00147 1.95205 A13 1.87015 0.00006 0.00053 -0.00121 -0.00067 1.86948 A14 1.90678 -0.00028 0.00025 0.00090 0.00114 1.90792 A15 1.92472 -0.00002 -0.00011 -0.00021 -0.00032 1.92441 A16 2.16850 0.00002 -0.00043 0.00154 0.00110 2.16960 A17 2.02443 0.00004 0.00044 -0.00218 -0.00175 2.02268 A18 2.09002 -0.00005 -0.00002 0.00077 0.00075 2.09077 A19 2.12769 0.00017 -0.00020 0.00103 0.00083 2.12852 A20 2.12504 0.00002 -0.00024 0.00012 -0.00012 2.12491 A21 2.03046 -0.00019 0.00044 -0.00115 -0.00071 2.02975 A22 2.21904 0.00076 -0.00131 0.00023 -0.00111 2.21792 A23 2.06894 0.00001 0.00046 0.00036 0.00079 2.06973 A24 1.99511 -0.00078 0.00089 -0.00078 0.00007 1.99518 D1 -0.01732 0.00000 -0.00027 -0.01014 -0.01042 -0.02774 D2 3.14028 0.00042 -0.00226 0.00576 0.00350 -3.13941 D3 3.12533 -0.00039 0.00186 -0.01455 -0.01269 3.11265 D4 -0.00026 0.00002 -0.00012 0.00136 0.00123 0.00098 D5 1.20497 -0.00002 0.00373 0.00327 0.00700 1.21197 D6 -3.04142 -0.00012 0.00429 0.00266 0.00695 -3.03447 D7 -0.90411 0.00027 0.00380 0.00277 0.00657 -0.89754 D8 -0.81549 0.00016 0.00246 0.00537 0.00783 -0.80766 D9 1.22131 0.00006 0.00302 0.00476 0.00778 1.22908 D10 -2.92457 0.00045 0.00253 0.00487 0.00740 -2.91717 D11 -2.94020 0.00017 0.00352 0.00300 0.00653 -2.93368 D12 -0.90341 0.00007 0.00408 0.00239 0.00647 -0.89693 D13 1.23390 0.00046 0.00360 0.00250 0.00610 1.23999 D14 0.20385 0.00028 0.00342 0.02086 0.02428 0.22813 D15 -2.95317 -0.00012 0.00533 0.00554 0.01088 -2.94230 D16 2.33847 0.00053 0.00314 0.02141 0.02455 2.36302 D17 -0.81855 0.00014 0.00505 0.00609 0.01114 -0.80741 D18 -1.93258 0.00033 0.00416 0.02041 0.02457 -1.90801 D19 1.19359 -0.00006 0.00607 0.00509 0.01116 1.20475 D20 2.10095 -0.00020 0.00314 0.02201 0.02514 2.12609 D21 -1.01726 -0.00028 0.00354 0.01536 0.01891 -0.99835 D22 -0.00374 0.00016 0.00342 0.02202 0.02544 0.02170 D23 -3.12195 0.00008 0.00383 0.01538 0.01921 -3.10275 D24 -2.05484 0.00026 0.00269 0.02307 0.02576 -2.02908 D25 1.11014 0.00019 0.00309 0.01643 0.01953 1.12966 D26 0.01775 -0.00009 0.00011 -0.00452 -0.00442 0.01333 D27 -3.12504 -0.00011 0.00020 -0.00548 -0.00528 -3.13032 D28 3.13513 -0.00001 -0.00031 0.00232 0.00201 3.13715 D29 -0.00766 -0.00003 -0.00022 0.00136 0.00115 -0.00651 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.066426 0.001800 NO RMS Displacement 0.017564 0.001200 NO Predicted change in Energy=-2.455750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084270 -2.306432 -3.202282 2 1 0 -0.110349 -1.872858 -3.082768 3 1 0 -1.122153 -3.378958 -3.220941 4 6 0 -2.285094 -0.072090 -3.276182 5 6 0 -0.949534 0.698044 -3.388952 6 1 0 -2.939097 0.254656 -4.078786 7 1 0 -2.774847 0.202549 -2.344305 8 1 0 -1.123326 1.738245 -3.136628 9 1 0 -0.245578 0.306269 -2.661603 10 6 0 -0.366671 0.611914 -4.780205 11 6 0 -0.096331 1.654220 -5.537168 12 1 0 -0.186822 -0.379802 -5.153067 13 1 0 -0.266356 2.660848 -5.200959 14 1 0 0.308553 1.544878 -6.525273 15 6 0 -2.178826 -1.583902 -3.319261 16 1 0 -3.121341 -2.091474 -3.434101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072750 0.000000 3 H 1.073357 1.819664 0.000000 4 C 2.537661 2.830139 3.505832 0.000000 5 C 3.013283 2.721675 4.084112 1.545815 0.000000 6 H 3.281435 3.676980 4.152148 1.085659 2.151935 7 H 3.144704 3.457195 4.040679 1.087971 2.160687 8 H 4.045399 3.750878 5.117898 2.155573 1.084384 9 H 2.796774 2.223569 3.829117 2.163444 1.085393 10 C 3.394338 3.020113 4.350760 2.531855 1.510871 11 C 4.702604 4.297041 5.634723 3.589274 2.501412 12 H 2.884940 2.553665 3.688210 2.831983 2.203539 13 H 5.416416 5.006551 6.413432 3.904999 2.757299 14 H 5.273975 4.869008 6.099975 4.460738 3.483737 15 C 1.316733 2.101909 2.085294 1.516154 2.592931 16 H 2.061458 3.039294 2.387427 2.191383 3.535562 6 7 8 9 10 6 H 0.000000 7 H 1.743020 0.000000 8 H 2.526999 2.390326 0.000000 9 H 3.044030 2.551204 1.745465 0.000000 10 C 2.690167 3.449710 2.131313 2.143958 0.000000 11 C 3.488120 4.413182 2.612350 3.179327 1.316237 12 H 3.021860 3.863438 3.070699 2.584867 1.074650 13 H 3.767304 4.527276 2.418069 3.463062 2.094093 14 H 4.265819 5.365603 3.683827 4.095016 2.090840 15 C 2.129597 2.120658 3.490572 2.782572 3.199979 16 H 2.439909 2.563251 4.329816 3.823080 4.087604 11 12 13 14 15 11 C 0.000000 12 H 2.071948 0.000000 13 H 1.074823 3.042066 0.000000 14 H 1.073423 2.415106 1.824751 0.000000 15 C 4.443122 2.963238 5.021576 5.123947 0.000000 16 H 5.253932 3.807370 5.818702 5.877293 1.076640 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 -2.021994 -1.001693 0.234808 2 1 0 -1.370198 -1.361748 1.007023 3 1 0 -2.879576 -1.610987 0.021712 4 6 0 -0.660311 1.093158 -0.209195 5 6 0 0.505278 0.581165 0.667622 6 1 0 -0.261673 1.380566 -1.177255 7 1 0 -1.070734 1.995681 0.238785 8 1 0 1.146284 1.418355 0.920828 9 1 0 0.109623 0.188710 1.599026 10 6 0 1.319930 -0.475513 -0.041254 11 6 0 2.611221 -0.381689 -0.278411 12 1 0 0.777339 -1.341165 -0.374593 13 1 0 3.186858 0.469950 0.035591 14 1 0 3.148131 -1.154125 -0.795430 15 6 0 -1.801387 0.117832 -0.422292 16 1 0 -2.502473 0.415199 -1.183347 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3447788 1.9686454 1.7422496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3352890141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689602168 A.U. after 10 cycles Convg = 0.3123D-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 -0.000055669 -0.000070499 -0.000074306 2 1 -0.000049043 -0.000208850 0.000215248 3 1 0.000011199 -0.000019641 -0.000096342 4 6 -0.000020079 -0.000135158 -0.000340681 5 6 -0.000019019 -0.000642776 -0.000142124 6 1 -0.000205768 0.000098614 0.000087480 7 1 -0.000044589 -0.000124865 -0.000016779 8 1 -0.000109302 -0.000006251 -0.000120091 9 1 0.000091697 0.000153234 0.000047660 10 6 0.000205416 0.000267292 0.000217950 11 6 0.000051069 0.000078232 -0.000045101 12 1 -0.000064434 0.000099594 -0.000061879 13 1 -0.000028163 0.000011139 -0.000085056 14 1 -0.000003401 0.000063113 -0.000050191 15 6 0.000442838 0.000242653 0.000470421 16 1 -0.000202754 0.000194169 -0.000006208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642776 RMS 0.000181541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000909319 RMS 0.000239482 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 DE= -2.63D-05 DEPred=-2.46D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 7.76D-02 DXNew= 1.3761D+00 2.3278D-01 Trust test= 1.07D+00 RLast= 7.76D-02 DXMaxT set to 8.18D-01 ITU= 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00203 0.00248 0.00839 0.01271 0.01821 Eigenvalues --- 0.02658 0.02685 0.02878 0.03182 0.03682 Eigenvalues --- 0.05210 0.05300 0.05688 0.09128 0.09874 Eigenvalues --- 0.12750 0.13797 0.14754 0.15690 0.16000 Eigenvalues --- 0.16003 0.16146 0.16291 0.20783 0.21947 Eigenvalues --- 0.22393 0.26643 0.28376 0.28826 0.36152 Eigenvalues --- 0.37002 0.37203 0.37227 0.37230 0.37230 Eigenvalues --- 0.37248 0.37263 0.37314 0.37656 0.46664 Eigenvalues --- 0.54063 0.66137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.77376509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03387 0.00658 -0.04045 Iteration 1 RMS(Cart)= 0.00747146 RMS(Int)= 0.00002842 Iteration 2 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02720 -0.00010 0.00005 0.00020 0.00025 2.02746 R2 2.02835 0.00002 -0.00001 0.00012 0.00011 2.02847 R3 2.48827 0.00009 0.00003 -0.00018 -0.00015 2.48812 R4 2.92117 0.00014 -0.00014 -0.00018 -0.00032 2.92085 R5 2.05160 0.00009 -0.00004 0.00035 0.00031 2.05191 R6 2.05597 -0.00003 -0.00004 0.00031 0.00027 2.05624 R7 2.86512 -0.00014 -0.00013 -0.00133 -0.00146 2.86366 R8 2.04919 -0.00002 -0.00004 0.00026 0.00022 2.04941 R9 2.05110 0.00004 0.00002 0.00038 0.00041 2.05150 R10 2.85513 0.00005 0.00014 -0.00038 -0.00024 2.85489 R11 2.48733 0.00023 0.00006 0.00011 0.00017 2.48750 R12 2.03079 -0.00008 0.00001 0.00028 0.00029 2.03109 R13 2.03112 -0.00001 -0.00001 0.00006 0.00005 2.03117 R14 2.02848 0.00004 -0.00002 0.00013 0.00011 2.02859 R15 2.03455 0.00009 -0.00003 0.00040 0.00036 2.03492 A1 2.02399 -0.00012 0.00024 -0.00099 -0.00076 2.02323 A2 2.14457 0.00024 -0.00022 0.00118 0.00096 2.14552 A3 2.11463 -0.00012 -0.00001 -0.00018 -0.00020 2.11443 A4 1.89293 -0.00023 0.00020 0.00131 0.00150 1.89443 A5 1.90249 -0.00007 0.00015 -0.00065 -0.00050 1.90199 A6 2.01989 0.00078 -0.00076 0.00139 0.00063 2.02052 A7 1.86091 0.00002 0.00030 -0.00169 -0.00139 1.85953 A8 1.89792 -0.00010 0.00021 0.00100 0.00120 1.89912 A9 1.88346 -0.00046 -0.00001 -0.00163 -0.00164 1.88182 A10 1.89913 -0.00033 -0.00005 -0.00266 -0.00271 1.89642 A11 1.90884 -0.00003 0.00004 0.00219 0.00222 1.91106 A12 1.95205 0.00072 -0.00026 0.00228 0.00201 1.95406 A13 1.86948 0.00009 0.00022 -0.00073 -0.00051 1.86897 A14 1.90792 -0.00034 0.00015 -0.00151 -0.00136 1.90657 A15 1.92441 -0.00014 -0.00006 0.00024 0.00018 1.92458 A16 2.16960 0.00003 -0.00016 0.00105 0.00089 2.17050 A17 2.02268 0.00006 0.00014 -0.00105 -0.00091 2.02177 A18 2.09077 -0.00008 0.00002 -0.00003 -0.00001 2.09076 A19 2.12852 0.00005 -0.00006 0.00077 0.00071 2.12923 A20 2.12491 0.00005 -0.00011 0.00037 0.00026 2.12517 A21 2.02975 -0.00009 0.00017 -0.00114 -0.00097 2.02878 A22 2.21792 0.00091 -0.00062 0.00267 0.00204 2.21996 A23 2.06973 -0.00019 0.00023 0.00064 0.00087 2.07060 A24 1.99518 -0.00072 0.00040 -0.00322 -0.00282 1.99236 D1 -0.02774 0.00018 -0.00047 0.00336 0.00288 -0.02485 D2 -3.13941 0.00019 -0.00089 -0.00013 -0.00103 -3.14044 D3 3.11265 0.00008 0.00041 0.00392 0.00432 3.11697 D4 0.00098 0.00009 -0.00001 0.00043 0.00041 0.00139 D5 1.21197 -0.00010 0.00191 -0.00553 -0.00363 1.20835 D6 -3.03447 -0.00019 0.00216 -0.00668 -0.00453 -3.03900 D7 -0.89754 0.00010 0.00193 -0.00331 -0.00139 -0.89893 D8 -0.80766 0.00004 0.00137 -0.00389 -0.00253 -0.81019 D9 1.22908 -0.00006 0.00162 -0.00504 -0.00343 1.22565 D10 -2.91717 0.00023 0.00138 -0.00167 -0.00029 -2.91746 D11 -2.93368 0.00014 0.00180 -0.00222 -0.00042 -2.93410 D12 -0.89693 0.00005 0.00205 -0.00337 -0.00133 -0.89826 D13 1.23999 0.00034 0.00182 0.00000 0.00182 1.24181 D14 0.22813 0.00007 0.00235 0.00841 0.01076 0.23889 D15 -2.94230 0.00007 0.00276 0.01182 0.01458 -2.92772 D16 2.36302 0.00024 0.00224 0.01189 0.01414 2.37715 D17 -0.80741 0.00024 0.00264 0.01531 0.01795 -0.78946 D18 -1.90801 -0.00002 0.00270 0.00956 0.01226 -1.89575 D19 1.20475 -0.00003 0.00310 0.01298 0.01607 1.22082 D20 2.12609 -0.00022 0.00226 0.00011 0.00236 2.12846 D21 -0.99835 -0.00016 0.00223 0.00186 0.00409 -0.99426 D22 0.02170 -0.00003 0.00239 0.00299 0.00538 0.02708 D23 -3.10275 0.00002 0.00236 0.00474 0.00711 -3.09564 D24 -2.02908 0.00014 0.00208 0.00463 0.00671 -2.02237 D25 1.12966 0.00020 0.00205 0.00639 0.00844 1.13810 D26 0.01333 -0.00002 -0.00010 -0.00145 -0.00155 0.01178 D27 -3.13032 0.00004 -0.00009 0.00087 0.00078 -3.12954 D28 3.13715 -0.00008 -0.00007 -0.00328 -0.00335 3.13380 D29 -0.00651 -0.00001 -0.00006 -0.00096 -0.00102 -0.00752 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.037517 0.001800 NO RMS Displacement 0.007469 0.001200 NO Predicted change in Energy=-1.090144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085887 -2.310290 -3.193822 2 1 0 -0.111698 -1.880292 -3.062915 3 1 0 -1.126112 -3.382685 -3.217796 4 6 0 -2.283163 -0.073772 -3.276342 5 6 0 -0.948257 0.696752 -3.391872 6 1 0 -2.941391 0.254123 -4.075239 7 1 0 -2.769716 0.199469 -2.342211 8 1 0 -1.124844 1.736505 -3.139138 9 1 0 -0.241307 0.307650 -2.665673 10 6 0 -0.367201 0.614608 -4.783983 11 6 0 -0.095851 1.658496 -5.538561 12 1 0 -0.191068 -0.376620 -5.160346 13 1 0 -0.264757 2.664785 -5.200696 14 1 0 0.307076 1.551289 -6.527765 15 6 0 -2.177454 -1.584847 -3.319491 16 1 0 -3.120412 -2.089063 -3.446631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072883 0.000000 3 H 1.073417 1.819399 0.000000 4 C 2.538167 2.832724 3.505867 0.000000 5 C 3.016698 2.729322 4.087022 1.545648 0.000000 6 H 3.285728 3.686149 4.154133 1.085825 2.153020 7 H 3.139970 3.451069 4.037315 1.088115 2.160275 8 H 4.047351 3.756793 5.119794 2.153515 1.084501 9 H 2.801047 2.227485 3.834879 2.165081 1.085608 10 C 3.405899 3.041691 4.359730 2.533330 1.510744 11 C 4.714789 4.318807 5.644546 3.592036 2.501963 12 H 2.899482 2.581966 3.699221 2.831616 2.202944 13 H 5.427077 5.025063 6.422283 3.908554 2.759016 14 H 5.288413 4.894518 6.111794 4.463397 3.484239 15 C 1.316655 2.102491 2.085159 1.515382 2.592655 16 H 2.062073 3.040260 2.388107 2.188923 3.532991 6 7 8 9 10 6 H 0.000000 7 H 1.742368 0.000000 8 H 2.524596 2.388132 0.000000 9 H 3.046342 2.551309 1.745403 0.000000 10 C 2.694202 3.450604 2.130303 2.144135 0.000000 11 C 3.494377 4.415310 2.611923 3.177960 1.316329 12 H 3.023172 3.863054 3.069612 2.587305 1.074805 13 H 3.773899 4.530291 2.418983 3.461644 2.094605 14 H 4.272009 5.367767 3.683408 4.094279 2.091123 15 C 2.129921 2.118875 3.488824 2.785263 3.203023 16 H 2.432636 2.565173 4.325715 3.826666 4.083934 11 12 13 14 15 11 C 0.000000 12 H 2.072152 0.000000 13 H 1.074848 3.042565 0.000000 14 H 1.073484 2.415537 1.824274 0.000000 15 C 4.447091 2.965516 5.025606 5.128476 0.000000 16 H 5.250556 3.801359 5.816406 5.873093 1.076832 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 -2.030715 -0.997817 0.235716 2 1 0 -1.388224 -1.356749 1.016390 3 1 0 -2.886707 -1.606843 0.015286 4 6 0 -0.659911 1.091815 -0.207710 5 6 0 0.505734 0.577209 0.667208 6 1 0 -0.262432 1.385535 -1.174537 7 1 0 -1.071204 1.991944 0.244618 8 1 0 1.145442 1.415416 0.920834 9 1 0 0.112562 0.182683 1.599039 10 6 0 1.323348 -0.475812 -0.043427 11 6 0 2.615459 -0.381266 -0.276301 12 1 0 0.781206 -1.339299 -0.383544 13 1 0 3.190691 0.469273 0.041488 14 1 0 3.153902 -1.151214 -0.795557 15 6 0 -1.801013 0.118375 -0.423777 16 1 0 -2.492657 0.414232 -1.194274 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3652559 1.9615046 1.7383145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2462815890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689612378 A.U. after 9 cycles Convg = 0.7036D-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 0.000121581 -0.000092220 -0.000138879 2 1 -0.000148619 -0.000073827 0.000133840 3 1 -0.000041392 0.000015832 0.000059690 4 6 0.000090675 0.000002134 0.000195716 5 6 -0.000088980 0.000197027 -0.000005680 6 1 0.000105950 -0.000027258 0.000034677 7 1 0.000016251 0.000029048 -0.000036572 8 1 0.000094927 0.000017458 -0.000029657 9 1 -0.000142009 0.000014933 -0.000074943 10 6 -0.000023906 -0.000121470 0.000000512 11 6 -0.000109657 0.000066643 -0.000075645 12 1 0.000099861 0.000135121 -0.000015386 13 1 0.000047365 -0.000035011 0.000058471 14 1 0.000015579 -0.000021563 0.000011394 15 6 -0.000066824 -0.000043955 -0.000262592 16 1 0.000029198 -0.000062891 0.000145054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262592 RMS 0.000092824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000525585 RMS 0.000112561 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 DE= -1.02D-05 DEPred=-1.09D-05 R= 9.37D-01 SS= 1.41D+00 RLast= 4.03D-02 DXNew= 1.3761D+00 1.2103D-01 Trust test= 9.37D-01 RLast= 4.03D-02 DXMaxT set to 8.18D-01 ITU= 1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00205 0.00269 0.00742 0.01271 0.01837 Eigenvalues --- 0.02675 0.02720 0.02898 0.03510 0.03971 Eigenvalues --- 0.05124 0.05299 0.05434 0.09141 0.09926 Eigenvalues --- 0.12970 0.14022 0.14980 0.15695 0.16002 Eigenvalues --- 0.16011 0.16106 0.16517 0.20920 0.21876 Eigenvalues --- 0.22522 0.25406 0.28330 0.28991 0.35990 Eigenvalues --- 0.36973 0.37203 0.37226 0.37230 0.37231 Eigenvalues --- 0.37251 0.37284 0.37329 0.37712 0.42252 Eigenvalues --- 0.54167 0.63909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.70006645D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00941 0.08818 -0.13021 0.03262 Iteration 1 RMS(Cart)= 0.00504359 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02746 -0.00015 0.00003 -0.00027 -0.00023 2.02722 R2 2.02847 -0.00002 0.00002 -0.00005 -0.00003 2.02844 R3 2.48812 0.00003 -0.00006 -0.00006 -0.00012 2.48800 R4 2.92085 0.00004 0.00002 -0.00013 -0.00011 2.92074 R5 2.05191 -0.00010 0.00003 -0.00024 -0.00020 2.05171 R6 2.05624 -0.00003 0.00011 -0.00015 -0.00004 2.05620 R7 2.86366 0.00025 0.00004 0.00027 0.00031 2.86397 R8 2.04941 -0.00001 0.00008 -0.00006 0.00002 2.04943 R9 2.05150 -0.00015 0.00005 -0.00033 -0.00028 2.05122 R10 2.85489 0.00003 -0.00017 0.00026 0.00009 2.85498 R11 2.48750 0.00000 -0.00008 -0.00002 -0.00009 2.48741 R12 2.03109 -0.00010 0.00009 -0.00023 -0.00014 2.03094 R13 2.03117 -0.00002 0.00002 -0.00008 -0.00006 2.03111 R14 2.02859 0.00000 0.00002 -0.00002 0.00000 2.02859 R15 2.03492 -0.00001 0.00006 -0.00006 -0.00001 2.03491 A1 2.02323 0.00001 -0.00024 0.00047 0.00023 2.02346 A2 2.14552 0.00004 0.00017 -0.00010 0.00007 2.14559 A3 2.11443 -0.00005 0.00006 -0.00037 -0.00031 2.11412 A4 1.89443 -0.00021 0.00004 -0.00081 -0.00078 1.89365 A5 1.90199 -0.00013 -0.00019 0.00020 0.00002 1.90201 A6 2.02052 0.00053 0.00033 0.00084 0.00117 2.02170 A7 1.85953 0.00008 -0.00040 0.00048 0.00008 1.85961 A8 1.89912 -0.00014 -0.00015 -0.00039 -0.00054 1.89858 A9 1.88182 -0.00015 0.00031 -0.00033 -0.00002 1.88180 A10 1.89642 0.00004 0.00001 0.00032 0.00032 1.89674 A11 1.91106 -0.00010 0.00017 -0.00050 -0.00032 1.91074 A12 1.95406 0.00016 0.00005 0.00045 0.00050 1.95456 A13 1.86897 0.00002 -0.00026 0.00027 0.00000 1.86897 A14 1.90657 -0.00013 0.00001 -0.00026 -0.00025 1.90632 A15 1.92458 0.00002 0.00001 -0.00028 -0.00027 1.92432 A16 2.17050 -0.00013 0.00027 -0.00067 -0.00040 2.17009 A17 2.02177 0.00017 -0.00034 0.00094 0.00061 2.02238 A18 2.09076 -0.00004 0.00008 -0.00027 -0.00019 2.09057 A19 2.12923 -0.00005 0.00016 -0.00039 -0.00023 2.12900 A20 2.12517 0.00000 0.00008 -0.00012 -0.00004 2.12513 A21 2.02878 0.00005 -0.00024 0.00051 0.00028 2.02905 A22 2.21996 0.00027 0.00038 0.00010 0.00049 2.22045 A23 2.07060 -0.00021 -0.00008 -0.00042 -0.00051 2.07010 A24 1.99236 -0.00006 -0.00034 0.00029 -0.00005 1.99231 D1 -0.02485 0.00008 -0.00089 0.00182 0.00093 -0.02392 D2 -3.14044 0.00018 0.00115 0.00309 0.00423 -3.13620 D3 3.11697 -0.00011 -0.00187 -0.00063 -0.00250 3.11447 D4 0.00139 0.00000 0.00017 0.00064 0.00081 0.00220 D5 1.20835 -0.00003 -0.00070 0.00010 -0.00060 1.20775 D6 -3.03900 -0.00004 -0.00091 0.00033 -0.00059 -3.03959 D7 -0.89893 0.00002 -0.00074 -0.00007 -0.00082 -0.89974 D8 -0.81019 0.00006 -0.00015 -0.00014 -0.00028 -0.81047 D9 1.22565 0.00005 -0.00036 0.00009 -0.00027 1.22538 D10 -2.91746 0.00011 -0.00019 -0.00031 -0.00050 -2.91796 D11 -2.93410 -0.00001 -0.00064 -0.00045 -0.00109 -2.93519 D12 -0.89826 -0.00002 -0.00086 -0.00022 -0.00108 -0.89934 D13 1.24181 0.00004 -0.00069 -0.00062 -0.00131 1.24050 D14 0.23889 0.00011 0.00124 0.00581 0.00704 0.24594 D15 -2.92772 0.00000 -0.00073 0.00458 0.00385 -2.92386 D16 2.37715 0.00009 0.00139 0.00503 0.00643 2.38358 D17 -0.78946 -0.00001 -0.00057 0.00381 0.00324 -0.78622 D18 -1.89575 0.00003 0.00101 0.00522 0.00623 -1.88952 D19 1.22082 -0.00007 -0.00095 0.00400 0.00304 1.22386 D20 2.12846 0.00001 0.00134 -0.00749 -0.00615 2.12231 D21 -0.99426 -0.00001 0.00060 -0.00763 -0.00703 -1.00129 D22 0.02708 -0.00005 0.00130 -0.00800 -0.00671 0.02038 D23 -3.09564 -0.00007 0.00056 -0.00814 -0.00758 -3.10322 D24 -2.02237 0.00000 0.00161 -0.00801 -0.00641 -2.02877 D25 1.13810 -0.00002 0.00087 -0.00815 -0.00728 1.13082 D26 0.01178 0.00004 -0.00048 0.00151 0.00103 0.01280 D27 -3.12954 -0.00003 -0.00058 -0.00038 -0.00096 -3.13050 D28 3.13380 0.00007 0.00028 0.00167 0.00195 3.13574 D29 -0.00752 0.00000 0.00018 -0.00022 -0.00004 -0.00756 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.018411 0.001800 NO RMS Displacement 0.005046 0.001200 NO Predicted change in Energy=-2.567868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088131 -2.312908 -3.191571 2 1 0 -0.114035 -1.885362 -3.053172 3 1 0 -1.131071 -3.385176 -3.215818 4 6 0 -2.280927 -0.073638 -3.276545 5 6 0 -0.946012 0.696737 -3.392190 6 1 0 -2.939073 0.255877 -4.074697 7 1 0 -2.766832 0.198760 -2.341854 8 1 0 -1.121975 1.736411 -3.138660 9 1 0 -0.239086 0.306815 -2.666630 10 6 0 -0.364923 0.615685 -4.784400 11 6 0 -0.099906 1.660186 -5.540296 12 1 0 -0.182306 -0.374779 -5.159465 13 1 0 -0.273758 2.665796 -5.203023 14 1 0 0.304117 1.554119 -6.529175 15 6 0 -2.177370 -1.584955 -3.322161 16 1 0 -3.120754 -2.087461 -3.452825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072759 0.000000 3 H 1.073402 1.819411 0.000000 4 C 2.538565 2.833313 3.506015 0.000000 5 C 3.019670 2.733927 4.089910 1.545590 0.000000 6 H 3.287028 3.689073 4.154974 1.085718 2.152316 7 H 3.138236 3.447734 4.035359 1.088096 2.160225 8 H 4.049806 3.760385 5.122177 2.153709 1.084510 9 H 2.803460 2.229505 3.837713 2.164684 1.085459 10 C 3.411275 3.052104 4.365126 2.533745 1.510789 11 C 4.720018 4.330924 5.649971 3.589926 2.501697 12 H 2.906797 2.592873 3.706805 2.835539 2.203328 13 H 5.431080 5.035912 6.426370 3.904426 2.758303 14 H 5.294511 4.907900 6.118393 4.462247 3.484050 15 C 1.316590 2.102368 2.084909 1.515547 2.593697 16 H 2.061707 3.039889 2.387274 2.189033 3.533403 6 7 8 9 10 6 H 0.000000 7 H 1.742319 0.000000 8 H 2.523884 2.388478 0.000000 9 H 3.045517 2.550814 1.745294 0.000000 10 C 2.694325 3.450946 2.130168 2.143872 0.000000 11 C 3.490119 4.413422 2.611185 3.179455 1.316280 12 H 3.028896 3.866220 3.069814 2.584960 1.074729 13 H 3.766262 4.526364 2.417606 3.463998 2.094399 14 H 4.269447 5.366692 3.682738 4.095130 2.091055 15 C 2.129593 2.118987 3.489843 2.786658 3.204049 16 H 2.431248 2.566383 4.326178 3.828142 4.083467 11 12 13 14 15 11 C 0.000000 12 H 2.071933 0.000000 13 H 1.074816 3.042262 0.000000 14 H 1.073483 2.415235 1.824402 0.000000 15 C 4.446001 2.969932 5.022973 5.128012 0.000000 16 H 5.246705 3.805309 5.810510 5.869819 1.076828 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 -2.035999 -0.994611 0.234993 2 1 0 -1.399835 -1.352070 1.021334 3 1 0 -2.893246 -1.601043 0.012378 4 6 0 -0.657900 1.091040 -0.206839 5 6 0 0.506726 0.575373 0.668707 6 1 0 -0.258669 1.385349 -1.172644 7 1 0 -1.069251 1.990990 0.245747 8 1 0 1.146907 1.412893 0.923446 9 1 0 0.112329 0.180718 1.599792 10 6 0 1.324614 -0.478048 -0.041115 11 6 0 2.615700 -0.380697 -0.278208 12 1 0 0.784208 -1.344519 -0.376125 13 1 0 3.189497 0.472094 0.036010 14 1 0 3.154823 -1.151241 -0.795871 15 6 0 -1.799649 0.118914 -0.426529 16 1 0 -2.487714 0.415005 -1.200128 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3707224 1.9587930 1.7373955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2101038858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615337 A.U. after 9 cycles Convg = 0.4343D-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 0.000083175 -0.000085169 0.000054317 2 1 -0.000019041 -0.000013289 -0.000017764 3 1 0.000005335 0.000003257 -0.000007372 4 6 -0.000037704 0.000000416 0.000001937 5 6 0.000036641 0.000056272 -0.000014621 6 1 0.000019602 0.000002779 0.000016713 7 1 0.000014073 0.000021175 -0.000021113 8 1 0.000027228 -0.000013581 -0.000014172 9 1 -0.000029794 0.000009224 -0.000004977 10 6 -0.000039118 -0.000132656 0.000092489 11 6 0.000044041 0.000089399 -0.000052319 12 1 0.000016644 0.000040783 -0.000001363 13 1 -0.000013268 -0.000002144 0.000006055 14 1 -0.000028339 0.000001151 -0.000005852 15 6 -0.000096499 0.000036867 -0.000027544 16 1 0.000017025 -0.000014485 -0.000004414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132656 RMS 0.000041685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000113005 RMS 0.000030479 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 DE= -2.96D-06 DEPred=-2.57D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.3761D+00 6.6405D-02 Trust test= 1.15D+00 RLast= 2.21D-02 DXMaxT set to 8.18D-01 ITU= 1 1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00201 0.00233 0.00765 0.01267 0.01844 Eigenvalues --- 0.02681 0.02748 0.02918 0.03666 0.04320 Eigenvalues --- 0.05118 0.05299 0.05390 0.09153 0.09946 Eigenvalues --- 0.12982 0.13964 0.14942 0.15700 0.16002 Eigenvalues --- 0.16012 0.16094 0.16564 0.20762 0.22340 Eigenvalues --- 0.22513 0.25165 0.28567 0.29040 0.35946 Eigenvalues --- 0.36908 0.37187 0.37230 0.37230 0.37232 Eigenvalues --- 0.37251 0.37284 0.37315 0.37721 0.40700 Eigenvalues --- 0.54133 0.65198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.34431150D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20935 -0.18950 -0.05783 0.04275 -0.00478 Iteration 1 RMS(Cart)= 0.00355611 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02722 -0.00002 -0.00006 -0.00001 -0.00007 2.02715 R2 2.02844 0.00000 -0.00001 0.00000 -0.00001 2.02842 R3 2.48800 0.00011 -0.00001 0.00018 0.00017 2.48817 R4 2.92074 0.00004 -0.00002 0.00010 0.00008 2.92083 R5 2.05171 -0.00002 -0.00004 -0.00005 -0.00009 2.05162 R6 2.05620 -0.00002 -0.00003 -0.00002 -0.00005 2.05615 R7 2.86397 0.00007 0.00004 0.00017 0.00021 2.86418 R8 2.04943 -0.00002 -0.00001 -0.00006 -0.00007 2.04936 R9 2.05122 -0.00003 -0.00007 -0.00001 -0.00008 2.05114 R10 2.85498 -0.00004 0.00005 -0.00021 -0.00016 2.85481 R11 2.48741 0.00010 0.00000 0.00018 0.00018 2.48759 R12 2.03094 -0.00003 -0.00005 -0.00005 -0.00011 2.03084 R13 2.03111 0.00000 -0.00002 0.00001 0.00000 2.03110 R14 2.02859 -0.00001 0.00000 -0.00002 -0.00002 2.02857 R15 2.03491 -0.00001 -0.00001 -0.00002 -0.00003 2.03488 A1 2.02346 -0.00001 0.00008 -0.00002 0.00005 2.02351 A2 2.14559 0.00000 0.00001 -0.00004 -0.00003 2.14557 A3 2.11412 0.00000 -0.00009 0.00007 -0.00002 2.11410 A4 1.89365 -0.00004 -0.00017 -0.00004 -0.00021 1.89345 A5 1.90201 -0.00004 0.00003 -0.00021 -0.00018 1.90183 A6 2.02170 0.00008 0.00027 0.00003 0.00030 2.02199 A7 1.85961 0.00001 0.00007 -0.00010 -0.00003 1.85958 A8 1.89858 -0.00002 -0.00007 0.00001 -0.00006 1.89853 A9 1.88180 -0.00001 -0.00014 0.00030 0.00015 1.88195 A10 1.89674 0.00001 0.00001 -0.00006 -0.00005 1.89669 A11 1.91074 0.00000 -0.00008 0.00026 0.00018 1.91092 A12 1.95456 -0.00001 0.00018 -0.00024 -0.00007 1.95449 A13 1.86897 -0.00001 0.00004 -0.00004 0.00000 1.86898 A14 1.90632 -0.00002 -0.00011 -0.00024 -0.00035 1.90597 A15 1.92432 0.00002 -0.00005 0.00033 0.00028 1.92460 A16 2.17009 -0.00006 -0.00013 -0.00023 -0.00037 2.16973 A17 2.02238 0.00005 0.00020 0.00017 0.00037 2.02275 A18 2.09057 0.00001 -0.00007 0.00006 -0.00001 2.09056 A19 2.12900 -0.00002 -0.00008 -0.00006 -0.00014 2.12886 A20 2.12513 0.00001 -0.00001 0.00005 0.00004 2.12517 A21 2.02905 0.00001 0.00009 0.00002 0.00011 2.02916 A22 2.22045 0.00005 0.00012 0.00003 0.00015 2.22060 A23 2.07010 -0.00005 -0.00009 -0.00012 -0.00021 2.06989 A24 1.99231 0.00000 -0.00002 0.00007 0.00005 1.99236 D1 -0.02392 -0.00001 0.00063 -0.00148 -0.00085 -0.02477 D2 -3.13620 -0.00001 0.00061 -0.00085 -0.00023 -3.13643 D3 3.11447 0.00001 0.00014 -0.00031 -0.00016 3.11431 D4 0.00220 0.00001 0.00012 0.00033 0.00045 0.00264 D5 1.20775 -0.00002 -0.00027 0.00008 -0.00018 1.20757 D6 -3.03959 -0.00002 -0.00025 0.00014 -0.00011 -3.03969 D7 -0.89974 0.00001 -0.00025 0.00058 0.00033 -0.89941 D8 -0.81047 0.00001 -0.00028 0.00033 0.00006 -0.81041 D9 1.22538 0.00001 -0.00026 0.00040 0.00013 1.22551 D10 -2.91796 0.00004 -0.00026 0.00083 0.00057 -2.91739 D11 -2.93519 -0.00001 -0.00030 0.00009 -0.00021 -2.93540 D12 -0.89934 -0.00001 -0.00028 0.00015 -0.00013 -0.89947 D13 1.24050 0.00002 -0.00028 0.00059 0.00031 1.24081 D14 0.24594 0.00001 0.00095 0.00083 0.00178 0.24771 D15 -2.92386 0.00000 0.00097 0.00022 0.00118 -2.92268 D16 2.38358 0.00001 0.00086 0.00081 0.00167 2.38525 D17 -0.78622 0.00000 0.00088 0.00020 0.00107 -0.78515 D18 -1.88952 0.00001 0.00084 0.00086 0.00169 -1.88783 D19 1.22386 0.00000 0.00085 0.00024 0.00110 1.22496 D20 2.12231 -0.00002 -0.00203 -0.00462 -0.00665 2.11565 D21 -1.00129 -0.00001 -0.00192 -0.00401 -0.00593 -1.00722 D22 0.02038 -0.00002 -0.00208 -0.00423 -0.00631 0.01407 D23 -3.10322 -0.00001 -0.00197 -0.00361 -0.00559 -3.10881 D24 -2.02877 -0.00001 -0.00204 -0.00423 -0.00627 -2.03504 D25 1.13082 0.00000 -0.00194 -0.00361 -0.00555 1.12527 D26 0.01280 0.00000 0.00036 -0.00027 0.00009 0.01289 D27 -3.13050 0.00003 0.00003 0.00132 0.00135 -3.12915 D28 3.13574 -0.00001 0.00025 -0.00090 -0.00066 3.13509 D29 -0.00756 0.00002 -0.00008 0.00069 0.00060 -0.00696 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015796 0.001800 NO RMS Displacement 0.003556 0.001200 NO Predicted change in Energy=-3.914867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089590 -2.314084 -3.190491 2 1 0 -0.115228 -1.887857 -3.050213 3 1 0 -1.133904 -3.386277 -3.215317 4 6 0 -2.279572 -0.073071 -3.277141 5 6 0 -0.943919 0.696306 -3.391498 6 1 0 -2.936695 0.257449 -4.075656 7 1 0 -2.765879 0.199604 -2.342772 8 1 0 -1.119312 1.736002 -3.137817 9 1 0 -0.237751 0.305714 -2.665623 10 6 0 -0.362250 0.615735 -4.783401 11 6 0 -0.102795 1.660576 -5.540916 12 1 0 -0.174867 -0.374266 -5.157177 13 1 0 -0.282117 2.665690 -5.205039 14 1 0 0.300774 1.555182 -6.530042 15 6 0 -2.177634 -1.584593 -3.323346 16 1 0 -3.121303 -2.086001 -3.456031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072720 0.000000 3 H 1.073395 1.819402 0.000000 4 C 2.538839 2.833607 3.506239 0.000000 5 C 3.020609 2.735161 4.090797 1.545635 0.000000 6 H 3.287568 3.689790 4.155356 1.085671 2.152168 7 H 3.138025 3.447306 4.035247 1.088068 2.160110 8 H 4.050538 3.761411 5.122886 2.153685 1.084474 9 H 2.804364 2.230398 3.838757 2.164824 1.085418 10 C 3.413242 3.054985 4.366971 2.533652 1.510703 11 C 4.721884 4.335335 5.651754 3.587279 2.501460 12 H 2.909891 2.594959 3.709823 2.838139 2.203449 13 H 5.432179 5.040428 6.427351 3.899670 2.757786 14 H 5.296879 4.912920 6.120761 4.459905 3.483875 15 C 1.316681 2.102402 2.084972 1.515659 2.594070 16 H 2.061648 3.039809 2.387136 2.189155 3.533610 6 7 8 9 10 6 H 0.000000 7 H 1.742243 0.000000 8 H 2.523597 2.388263 0.000000 9 H 3.045460 2.550867 1.745234 0.000000 10 C 2.693889 3.450690 2.129809 2.143967 0.000000 11 C 3.485218 4.410735 2.610341 3.181380 1.316374 12 H 3.032564 3.868274 3.069694 2.583442 1.074673 13 H 3.757913 4.521418 2.416324 3.467000 2.094401 14 H 4.264895 5.364250 3.681919 4.096939 2.091152 15 C 2.129616 2.119178 3.490103 2.787294 3.204500 16 H 2.431003 2.567033 4.326308 3.828827 4.083339 11 12 13 14 15 11 C 0.000000 12 H 2.071963 0.000000 13 H 1.074813 3.042223 0.000000 14 H 1.073473 2.415317 1.824451 0.000000 15 C 4.444513 2.973030 5.019826 5.126752 0.000000 16 H 5.243566 3.808598 5.805047 5.866717 1.076813 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 -2.038602 -0.992655 0.233969 2 1 0 -1.404650 -1.350722 1.021765 3 1 0 -2.896302 -1.597854 0.009776 4 6 0 -0.656048 1.090682 -0.206433 5 6 0 0.506976 0.573711 0.670553 6 1 0 -0.255096 1.384667 -1.171571 7 1 0 -1.066784 1.991072 0.245767 8 1 0 1.147710 1.410529 0.926049 9 1 0 0.111199 0.179377 1.601140 10 6 0 1.324897 -0.480012 -0.038598 11 6 0 2.615067 -0.380016 -0.280057 12 1 0 0.785618 -1.348567 -0.369829 13 1 0 3.187498 0.475261 0.029858 14 1 0 3.154370 -1.150167 -0.798097 15 6 0 -1.798757 0.119943 -0.428033 16 1 0 -2.484761 0.416490 -1.203265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3716831 1.9581064 1.7376356 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2012929923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615710 A.U. after 9 cycles Convg = 0.3610D-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 -0.000020610 0.000018108 -0.000034950 2 1 0.000011313 0.000003743 0.000010971 3 1 0.000004425 0.000001178 0.000002239 4 6 -0.000020061 -0.000037489 -0.000020955 5 6 0.000049341 0.000035766 -0.000014588 6 1 0.000004550 0.000007136 -0.000001552 7 1 -0.000001040 -0.000007056 0.000003207 8 1 -0.000004768 0.000002773 0.000017795 9 1 -0.000014948 -0.000007092 0.000001143 10 6 -0.000011289 -0.000008405 0.000006751 11 6 -0.000056894 -0.000022978 -0.000020685 12 1 0.000016615 -0.000004124 -0.000003765 13 1 0.000025982 0.000003443 0.000010122 14 1 0.000014292 0.000005951 0.000005805 15 6 0.000004633 0.000009492 0.000051474 16 1 -0.000001541 -0.000000444 -0.000013012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056894 RMS 0.000019329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036236 RMS 0.000012158 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 DE= -3.73D-07 DEPred=-3.91D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.54D-02 DXMaxT set to 8.18D-01 ITU= 0 1 1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00173 0.00210 0.00745 0.01294 0.01951 Eigenvalues --- 0.02660 0.02871 0.02979 0.03744 0.04438 Eigenvalues --- 0.05176 0.05301 0.05447 0.09221 0.09939 Eigenvalues --- 0.12979 0.14150 0.14996 0.15643 0.15981 Eigenvalues --- 0.16004 0.16069 0.16538 0.20861 0.22273 Eigenvalues --- 0.22674 0.25292 0.28492 0.29054 0.36002 Eigenvalues --- 0.36979 0.37189 0.37226 0.37230 0.37231 Eigenvalues --- 0.37271 0.37281 0.37335 0.37844 0.41410 Eigenvalues --- 0.54137 0.66729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.53993461D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87018 0.18793 -0.06538 -0.00897 0.01624 Iteration 1 RMS(Cart)= 0.00055708 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02715 0.00001 -0.00002 0.00003 0.00002 2.02717 R2 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R3 2.48817 -0.00002 -0.00002 0.00002 0.00000 2.48817 R4 2.92083 0.00002 0.00000 0.00009 0.00008 2.92091 R5 2.05162 0.00000 0.00000 0.00000 -0.00001 2.05162 R6 2.05615 0.00000 -0.00001 0.00001 0.00000 2.05615 R7 2.86418 -0.00003 0.00001 -0.00006 -0.00005 2.86413 R8 2.04936 0.00001 0.00000 0.00001 0.00001 2.04937 R9 2.05114 -0.00001 -0.00002 0.00000 -0.00002 2.05112 R10 2.85481 0.00000 0.00003 -0.00006 -0.00002 2.85479 R11 2.48759 -0.00001 -0.00003 0.00003 0.00001 2.48759 R12 2.03084 0.00001 -0.00001 0.00001 0.00001 2.03084 R13 2.03110 0.00000 0.00000 0.00001 0.00000 2.03111 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03488 0.00000 0.00000 0.00001 0.00000 2.03489 A1 2.02351 0.00000 0.00002 -0.00005 -0.00003 2.02348 A2 2.14557 0.00000 0.00000 0.00001 0.00001 2.14557 A3 2.11410 0.00001 -0.00002 0.00004 0.00002 2.11413 A4 1.89345 0.00000 -0.00005 0.00000 -0.00005 1.89340 A5 1.90183 0.00001 0.00004 -0.00001 0.00002 1.90185 A6 2.02199 -0.00003 0.00006 -0.00011 -0.00005 2.02194 A7 1.85958 0.00000 0.00004 -0.00002 0.00001 1.85960 A8 1.89853 0.00002 -0.00003 0.00010 0.00007 1.89859 A9 1.88195 0.00000 -0.00005 0.00004 -0.00001 1.88195 A10 1.89669 0.00000 0.00005 -0.00004 0.00000 1.89669 A11 1.91092 0.00000 -0.00008 0.00000 -0.00008 1.91084 A12 1.95449 -0.00004 0.00005 -0.00019 -0.00014 1.95434 A13 1.86898 0.00000 0.00001 -0.00002 -0.00001 1.86897 A14 1.90597 0.00002 0.00002 0.00011 0.00013 1.90610 A15 1.92460 0.00002 -0.00005 0.00014 0.00009 1.92470 A16 2.16973 0.00000 0.00000 -0.00003 -0.00003 2.16970 A17 2.02275 0.00001 0.00002 0.00005 0.00007 2.02282 A18 2.09056 -0.00001 -0.00002 -0.00002 -0.00004 2.09052 A19 2.12886 0.00000 -0.00001 -0.00001 -0.00002 2.12884 A20 2.12517 0.00001 -0.00001 0.00005 0.00004 2.12521 A21 2.02916 0.00000 0.00002 -0.00004 -0.00002 2.02914 A22 2.22060 -0.00003 0.00001 -0.00005 -0.00004 2.22056 A23 2.06989 0.00001 -0.00002 0.00004 0.00002 2.06991 A24 1.99236 0.00001 0.00001 0.00002 0.00003 1.99239 D1 -0.02477 0.00001 0.00031 0.00024 0.00056 -0.02422 D2 -3.13643 0.00000 0.00023 -0.00023 -0.00001 -3.13644 D3 3.11431 0.00000 0.00005 0.00015 0.00020 3.11450 D4 0.00264 -0.00001 -0.00003 -0.00033 -0.00037 0.00228 D5 1.20757 0.00001 -0.00010 0.00013 0.00003 1.20760 D6 -3.03969 0.00000 -0.00010 0.00008 -0.00002 -3.03971 D7 -0.89941 0.00000 -0.00019 0.00014 -0.00005 -0.89945 D8 -0.81041 0.00000 -0.00013 0.00016 0.00003 -0.81038 D9 1.22551 0.00000 -0.00013 0.00011 -0.00002 1.22549 D10 -2.91739 -0.00001 -0.00022 0.00017 -0.00005 -2.91744 D11 -2.93540 0.00001 -0.00014 0.00019 0.00005 -2.93535 D12 -0.89947 0.00000 -0.00014 0.00014 0.00000 -0.89947 D13 1.24081 0.00000 -0.00023 0.00020 -0.00003 1.24078 D14 0.24771 0.00000 -0.00029 0.00036 0.00006 0.24778 D15 -2.92268 0.00001 -0.00021 0.00082 0.00060 -2.92208 D16 2.38525 -0.00001 -0.00034 0.00036 0.00002 2.38527 D17 -0.78515 0.00000 -0.00026 0.00082 0.00056 -0.78459 D18 -1.88783 0.00000 -0.00035 0.00041 0.00007 -1.88776 D19 1.22496 0.00001 -0.00026 0.00087 0.00061 1.22557 D20 2.11565 0.00000 0.00008 -0.00116 -0.00108 2.11457 D21 -1.00722 0.00000 0.00002 -0.00128 -0.00125 -1.00848 D22 0.01407 0.00001 -0.00002 -0.00106 -0.00108 0.01298 D23 -3.10881 0.00000 -0.00008 -0.00118 -0.00126 -3.11007 D24 -2.03504 -0.00001 -0.00003 -0.00119 -0.00121 -2.03625 D25 1.12527 -0.00001 -0.00008 -0.00130 -0.00138 1.12388 D26 0.01289 0.00002 0.00013 0.00049 0.00062 0.01351 D27 -3.12915 -0.00002 -0.00015 -0.00026 -0.00041 -3.12956 D28 3.13509 0.00003 0.00019 0.00061 0.00080 3.13589 D29 -0.00696 -0.00001 -0.00009 -0.00014 -0.00023 -0.00719 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002161 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-5.464329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089702 -2.314017 -3.190564 2 1 0 -0.115383 -1.887888 -3.049620 3 1 0 -1.134039 -3.386200 -3.215687 4 6 0 -2.279458 -0.072934 -3.277111 5 6 0 -0.943644 0.696276 -3.391310 6 1 0 -2.936451 0.257815 -4.075635 7 1 0 -2.765790 0.199684 -2.342739 8 1 0 -1.118880 1.735966 -3.137481 9 1 0 -0.237644 0.305447 -2.665414 10 6 0 -0.362052 0.615610 -4.783227 11 6 0 -0.103531 1.660382 -5.541165 12 1 0 -0.173723 -0.374358 -5.156623 13 1 0 -0.283131 2.665492 -5.205418 14 1 0 0.300373 1.555005 -6.530154 15 6 0 -2.177678 -1.584435 -3.323474 16 1 0 -3.121307 -2.085737 -3.456861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072730 0.000000 3 H 1.073393 1.819389 0.000000 4 C 2.538792 2.833554 3.506207 0.000000 5 C 3.020512 2.735081 4.090685 1.545679 0.000000 6 H 3.287575 3.689874 4.155363 1.085668 2.152168 7 H 3.137956 3.447070 4.035246 1.088067 2.160167 8 H 4.050436 3.761255 5.122785 2.153731 1.084478 9 H 2.804171 2.230085 3.838565 2.164797 1.085406 10 C 3.413029 3.055117 4.366650 2.533560 1.510692 11 C 4.721621 4.335684 5.651352 3.586779 2.501433 12 H 2.909756 2.594925 3.709532 2.838581 2.203489 13 H 5.431916 5.040721 6.426978 3.899060 2.757731 14 H 5.296651 4.913296 6.120354 4.459597 3.483868 15 C 1.316680 2.102413 2.084984 1.515633 2.594048 16 H 2.061661 3.039830 2.387175 2.189154 3.533569 6 7 8 9 10 6 H 0.000000 7 H 1.742249 0.000000 8 H 2.523613 2.388324 0.000000 9 H 3.045414 2.550848 1.745225 0.000000 10 C 2.693740 3.450642 2.129898 2.144017 0.000000 11 C 3.484308 4.410350 2.610430 3.181789 1.316378 12 H 3.033288 3.868627 3.069808 2.583088 1.074676 13 H 3.756784 4.520922 2.416373 3.467492 2.094395 14 H 4.264316 5.364019 3.682018 4.097203 2.091178 15 C 2.129640 2.119150 3.490087 2.787190 3.204306 16 H 2.430903 2.567256 4.326330 3.828793 4.082893 11 12 13 14 15 11 C 0.000000 12 H 2.071947 0.000000 13 H 1.074816 3.042210 0.000000 14 H 1.073472 2.415326 1.824441 0.000000 15 C 4.443993 2.973307 5.019253 5.126365 0.000000 16 H 5.242585 3.808708 5.804039 5.865836 1.076815 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 -2.038610 -0.992470 0.233848 2 1 0 -1.405141 -1.350219 1.022189 3 1 0 -2.896182 -1.597761 0.009422 4 6 0 -0.655837 1.090685 -0.206452 5 6 0 0.506953 0.573614 0.670862 6 1 0 -0.254571 1.384587 -1.171482 7 1 0 -1.066618 1.991128 0.245599 8 1 0 1.147693 1.410384 0.926520 9 1 0 0.110834 0.179386 1.601335 10 6 0 1.324777 -0.480232 -0.038195 11 6 0 2.614767 -0.379908 -0.280496 12 1 0 0.785674 -1.349260 -0.368481 13 1 0 3.187175 0.475506 0.029093 14 1 0 3.154142 -1.150300 -0.798100 15 6 0 -1.798543 0.120027 -0.428242 16 1 0 -2.484045 0.416251 -1.204045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3707882 1.9583346 1.7379096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2048318589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615751 A.U. after 7 cycles Convg = 0.7803D-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 -0.000019873 0.000013750 0.000007088 2 1 0.000005556 0.000002331 -0.000002169 3 1 0.000001837 -0.000000349 -0.000002509 4 6 -0.000014594 -0.000015117 0.000004799 5 6 0.000014646 0.000011152 -0.000008481 6 1 0.000003236 -0.000000683 -0.000001615 7 1 -0.000001680 0.000000274 0.000004485 8 1 -0.000004691 0.000000334 0.000003556 9 1 -0.000001635 -0.000003470 -0.000003030 10 6 0.000013006 0.000009427 0.000002849 11 6 0.000017363 -0.000014327 0.000015870 12 1 -0.000007355 -0.000002992 -0.000003338 13 1 -0.000008125 0.000001043 -0.000004296 14 1 -0.000010086 0.000000758 -0.000004410 15 6 0.000012916 -0.000000724 -0.000012335 16 1 -0.000000521 -0.000001407 0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019873 RMS 0.000008287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018786 RMS 0.000005845 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 DE= -4.10D-08 DEPred=-5.46D-08 R= 7.51D-01 Trust test= 7.51D-01 RLast= 3.43D-03 DXMaxT set to 8.18D-01 ITU= 0 0 1 1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00171 0.00212 0.00745 0.01345 0.01982 Eigenvalues --- 0.02610 0.02922 0.03462 0.03943 0.05013 Eigenvalues --- 0.05162 0.05324 0.05473 0.09078 0.09933 Eigenvalues --- 0.13010 0.14199 0.14916 0.15673 0.15956 Eigenvalues --- 0.16004 0.16064 0.16463 0.20819 0.22006 Eigenvalues --- 0.22562 0.25279 0.28229 0.28964 0.35894 Eigenvalues --- 0.36946 0.37178 0.37212 0.37231 0.37232 Eigenvalues --- 0.37270 0.37280 0.37350 0.37776 0.40265 Eigenvalues --- 0.54105 0.66922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.31854578D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83833 0.17374 -0.03010 0.00967 0.00837 Iteration 1 RMS(Cart)= 0.00014717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02717 0.00001 0.00000 0.00001 0.00001 2.02718 R2 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R3 2.48817 -0.00002 0.00001 -0.00003 -0.00002 2.48814 R4 2.92091 0.00001 -0.00001 0.00006 0.00006 2.92097 R5 2.05162 0.00000 0.00000 -0.00001 0.00000 2.05161 R6 2.05615 0.00000 0.00000 0.00001 0.00001 2.05616 R7 2.86413 -0.00001 0.00002 -0.00005 -0.00003 2.86410 R8 2.04937 0.00000 0.00000 0.00001 0.00001 2.04937 R9 2.05112 0.00000 0.00000 -0.00002 -0.00001 2.05111 R10 2.85479 0.00000 0.00000 -0.00001 -0.00001 2.85478 R11 2.48759 -0.00001 0.00000 -0.00002 -0.00002 2.48758 R12 2.03084 0.00000 0.00000 0.00001 0.00001 2.03085 R13 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03489 0.00000 0.00000 0.00001 0.00000 2.03489 A1 2.02348 0.00000 0.00001 -0.00002 -0.00002 2.02347 A2 2.14557 0.00000 -0.00001 0.00001 0.00000 2.14558 A3 2.11413 0.00000 0.00000 0.00001 0.00001 2.11414 A4 1.89340 0.00000 0.00001 -0.00003 -0.00003 1.89337 A5 1.90185 0.00000 0.00000 0.00003 0.00003 1.90188 A6 2.02194 -0.00002 -0.00002 -0.00003 -0.00005 2.02190 A7 1.85960 0.00000 0.00001 0.00001 0.00002 1.85962 A8 1.89859 0.00000 -0.00001 0.00002 0.00000 1.89860 A9 1.88195 0.00001 0.00002 0.00001 0.00002 1.88197 A10 1.89669 0.00000 0.00002 -0.00001 0.00001 1.89670 A11 1.91084 0.00000 0.00000 -0.00005 -0.00005 1.91079 A12 1.95434 -0.00001 0.00000 -0.00004 -0.00005 1.95430 A13 1.86897 0.00000 0.00001 0.00001 0.00002 1.86899 A14 1.90610 0.00001 -0.00001 0.00010 0.00009 1.90618 A15 1.92470 0.00000 -0.00001 0.00000 -0.00001 1.92469 A16 2.16970 0.00000 0.00000 0.00001 0.00002 2.16971 A17 2.02282 0.00000 -0.00001 0.00000 -0.00001 2.02281 A18 2.09052 0.00000 0.00001 -0.00002 -0.00001 2.09051 A19 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A20 2.12521 0.00000 -0.00001 0.00002 0.00001 2.12522 A21 2.02914 0.00000 0.00001 -0.00002 -0.00001 2.02912 A22 2.22056 -0.00001 -0.00002 -0.00003 -0.00004 2.22052 A23 2.06991 0.00001 0.00000 0.00001 0.00001 2.06991 A24 1.99239 0.00001 0.00002 0.00001 0.00003 1.99242 D1 -0.02422 0.00000 -0.00014 0.00012 -0.00002 -0.02423 D2 -3.13644 0.00000 -0.00007 0.00016 0.00009 -3.13635 D3 3.11450 0.00000 -0.00002 0.00001 -0.00002 3.11449 D4 0.00228 0.00000 0.00005 0.00004 0.00009 0.00237 D5 1.20760 0.00000 0.00003 0.00000 0.00003 1.20763 D6 -3.03971 0.00000 0.00005 -0.00002 0.00003 -3.03968 D7 -0.89945 0.00000 0.00004 -0.00009 -0.00005 -0.89951 D8 -0.81038 0.00000 0.00002 -0.00002 0.00001 -0.81038 D9 1.22549 0.00000 0.00004 -0.00003 0.00000 1.22550 D10 -2.91744 -0.00001 0.00003 -0.00010 -0.00008 -2.91752 D11 -2.93535 0.00000 0.00001 -0.00003 -0.00002 -2.93537 D12 -0.89947 0.00000 0.00003 -0.00005 -0.00002 -0.89949 D13 1.24078 -0.00001 0.00002 -0.00012 -0.00010 1.24068 D14 0.24778 0.00000 -0.00021 0.00025 0.00005 0.24782 D15 -2.92208 0.00000 -0.00027 0.00022 -0.00006 -2.92213 D16 2.38527 0.00000 -0.00022 0.00020 -0.00002 2.38525 D17 -0.78459 0.00000 -0.00029 0.00016 -0.00012 -0.78471 D18 -1.88776 0.00000 -0.00021 0.00023 0.00002 -1.88774 D19 1.22557 0.00000 -0.00027 0.00019 -0.00008 1.22549 D20 2.11457 0.00000 0.00019 -0.00033 -0.00014 2.11443 D21 -1.00848 0.00000 0.00022 -0.00002 0.00021 -1.00827 D22 0.01298 0.00000 0.00018 -0.00036 -0.00018 0.01280 D23 -3.11007 0.00001 0.00021 -0.00004 0.00017 -3.10990 D24 -2.03625 -0.00001 0.00018 -0.00043 -0.00025 -2.03650 D25 1.12388 0.00000 0.00022 -0.00012 0.00010 1.12398 D26 0.01351 0.00000 -0.00010 0.00017 0.00007 0.01358 D27 -3.12956 0.00001 0.00009 0.00030 0.00040 -3.12917 D28 3.13589 -0.00001 -0.00014 -0.00015 -0.00029 3.13559 D29 -0.00719 0.00001 0.00005 -0.00002 0.00004 -0.00716 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-9.304805D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5457 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0857 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5156 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0845 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5107 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0735 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9369 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.9324 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1305 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.4837 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.968 -DE/DX = 0.0 ! ! A6 A(5,4,15) 115.8489 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.5472 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.7814 -DE/DX = 0.0 ! ! A9 A(7,4,15) 107.8276 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.6726 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.4831 -DE/DX = 0.0 ! ! A12 A(4,5,10) 111.9757 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.0842 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.2113 -DE/DX = 0.0 ! ! A15 A(9,5,10) 110.277 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.3144 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.8989 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.7782 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.9733 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.7655 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.2611 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.2287 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.597 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.1555 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -1.3875 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.7048 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 178.4479 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.1305 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 69.1903 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -174.1624 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -51.535 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -46.4316 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 70.2157 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -167.1569 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -168.1832 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -51.536 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 71.0915 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 14.1965 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -167.4226 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 136.6657 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -44.9534 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -108.1609 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 70.2199 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 121.1561 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -57.7814 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 0.7438 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -178.1937 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -116.6687 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 64.3938 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 0.7742 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.3109 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 179.673 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.4121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089702 -2.314017 -3.190564 2 1 0 -0.115383 -1.887888 -3.049620 3 1 0 -1.134039 -3.386200 -3.215687 4 6 0 -2.279458 -0.072934 -3.277111 5 6 0 -0.943644 0.696276 -3.391310 6 1 0 -2.936451 0.257815 -4.075635 7 1 0 -2.765790 0.199684 -2.342739 8 1 0 -1.118880 1.735966 -3.137481 9 1 0 -0.237644 0.305447 -2.665414 10 6 0 -0.362052 0.615610 -4.783227 11 6 0 -0.103531 1.660382 -5.541165 12 1 0 -0.173723 -0.374358 -5.156623 13 1 0 -0.283131 2.665492 -5.205418 14 1 0 0.300373 1.555005 -6.530154 15 6 0 -2.177678 -1.584435 -3.323474 16 1 0 -3.121307 -2.085737 -3.456861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072730 0.000000 3 H 1.073393 1.819389 0.000000 4 C 2.538792 2.833554 3.506207 0.000000 5 C 3.020512 2.735081 4.090685 1.545679 0.000000 6 H 3.287575 3.689874 4.155363 1.085668 2.152168 7 H 3.137956 3.447070 4.035246 1.088067 2.160167 8 H 4.050436 3.761255 5.122785 2.153731 1.084478 9 H 2.804171 2.230085 3.838565 2.164797 1.085406 10 C 3.413029 3.055117 4.366650 2.533560 1.510692 11 C 4.721621 4.335684 5.651352 3.586779 2.501433 12 H 2.909756 2.594925 3.709532 2.838581 2.203489 13 H 5.431916 5.040721 6.426978 3.899060 2.757731 14 H 5.296651 4.913296 6.120354 4.459597 3.483868 15 C 1.316680 2.102413 2.084984 1.515633 2.594048 16 H 2.061661 3.039830 2.387175 2.189154 3.533569 6 7 8 9 10 6 H 0.000000 7 H 1.742249 0.000000 8 H 2.523613 2.388324 0.000000 9 H 3.045414 2.550848 1.745225 0.000000 10 C 2.693740 3.450642 2.129898 2.144017 0.000000 11 C 3.484308 4.410350 2.610430 3.181789 1.316378 12 H 3.033288 3.868627 3.069808 2.583088 1.074676 13 H 3.756784 4.520922 2.416373 3.467492 2.094395 14 H 4.264316 5.364019 3.682018 4.097203 2.091178 15 C 2.129640 2.119150 3.490087 2.787190 3.204306 16 H 2.430903 2.567256 4.326330 3.828793 4.082893 11 12 13 14 15 11 C 0.000000 12 H 2.071947 0.000000 13 H 1.074816 3.042210 0.000000 14 H 1.073472 2.415326 1.824441 0.000000 15 C 4.443993 2.973307 5.019253 5.126365 0.000000 16 H 5.242585 3.808708 5.804039 5.865836 1.076815 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 -2.038610 -0.992470 0.233848 2 1 0 -1.405141 -1.350219 1.022189 3 1 0 -2.896182 -1.597761 0.009422 4 6 0 -0.655837 1.090685 -0.206452 5 6 0 0.506953 0.573614 0.670862 6 1 0 -0.254571 1.384587 -1.171482 7 1 0 -1.066618 1.991128 0.245599 8 1 0 1.147693 1.410384 0.926520 9 1 0 0.110834 0.179386 1.601335 10 6 0 1.324777 -0.480232 -0.038195 11 6 0 2.614767 -0.379908 -0.280496 12 1 0 0.785674 -1.349260 -0.368481 13 1 0 3.187175 0.475506 0.029093 14 1 0 3.154142 -1.150300 -0.798100 15 6 0 -1.798543 0.120027 -0.428242 16 1 0 -2.484045 0.416251 -1.204045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3707882 1.9583346 1.7379096 ********************************************************************** 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 -- -11.17558 -11.17040 -11.16844 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52494 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27459 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35590 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40855 0.41999 0.51301 0.51740 Alpha virt. eigenvalues -- 0.59879 0.62281 0.84388 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96476 0.98611 1.01176 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10382 1.11515 1.12183 1.13776 Alpha virt. eigenvalues -- 1.18132 1.20420 1.30079 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37845 1.39152 1.39463 1.40808 1.43768 Alpha virt. eigenvalues -- 1.45595 1.47218 1.59948 1.64425 1.66545 Alpha virt. eigenvalues -- 1.73582 1.75848 1.99736 2.06049 2.29490 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213198 0.398276 0.397769 -0.069919 -0.004263 0.001860 2 H 0.398276 0.465371 -0.022114 -0.002592 -0.000062 0.000039 3 H 0.397769 -0.022114 0.463659 0.002439 0.000041 -0.000046 4 C -0.069919 -0.002592 0.002439 5.452460 0.254562 0.381811 5 C -0.004263 -0.000062 0.000041 0.254562 5.435334 -0.042944 6 H 0.001860 0.000039 -0.000046 0.381811 -0.042944 0.505604 7 H -0.000076 0.000066 -0.000059 0.384878 -0.039100 -0.026782 8 H -0.000040 0.000021 0.000000 -0.039845 0.396047 -0.000657 9 H 0.000830 0.001449 -0.000023 -0.046596 0.384670 0.003361 10 C -0.000781 -0.000088 -0.000007 -0.092487 0.270663 -0.001036 11 C 0.000082 0.000026 0.000000 0.000546 -0.080308 0.000798 12 H 0.001913 0.000120 0.000034 -0.001412 -0.037760 0.000056 13 H 0.000000 0.000000 0.000000 0.000034 -0.001778 0.000054 14 H 0.000000 0.000000 0.000000 -0.000075 0.002684 -0.000012 15 C 0.543318 -0.051209 -0.051110 0.264586 -0.071677 -0.047587 16 H -0.045094 0.002263 -0.002687 -0.040845 0.002176 -0.001425 7 8 9 10 11 12 1 C -0.000076 -0.000040 0.000830 -0.000781 0.000082 0.001913 2 H 0.000066 0.000021 0.001449 -0.000088 0.000026 0.000120 3 H -0.000059 0.000000 -0.000023 -0.000007 0.000000 0.000034 4 C 0.384878 -0.039845 -0.046596 -0.092487 0.000546 -0.001412 5 C -0.039100 0.396047 0.384670 0.270663 -0.080308 -0.037760 6 H -0.026782 -0.000657 0.003361 -0.001036 0.000798 0.000056 7 H 0.502888 -0.002525 -0.000845 0.003914 -0.000017 0.000018 8 H -0.002525 0.491225 -0.023895 -0.051097 0.001764 0.002105 9 H -0.000845 -0.023895 0.507659 -0.047942 0.000435 -0.000477 10 C 0.003914 -0.051097 -0.047942 5.292464 0.543246 0.396220 11 C -0.000017 0.001764 0.000435 0.543246 5.197644 -0.039349 12 H 0.000018 0.002105 -0.000477 0.396220 -0.039349 0.440921 13 H -0.000002 0.002424 0.000082 -0.054723 0.399622 0.002183 14 H 0.000001 0.000067 -0.000063 -0.051675 0.396614 -0.001927 15 C -0.049784 0.003142 -0.002215 0.001991 0.000150 0.002484 16 H 0.000126 -0.000028 0.000005 -0.000077 0.000000 -0.000002 13 14 15 16 1 C 0.000000 0.000000 0.543318 -0.045094 2 H 0.000000 0.000000 -0.051209 0.002263 3 H 0.000000 0.000000 -0.051110 -0.002687 4 C 0.000034 -0.000075 0.264586 -0.040845 5 C -0.001778 0.002684 -0.071677 0.002176 6 H 0.000054 -0.000012 -0.047587 -0.001425 7 H -0.000002 0.000001 -0.049784 0.000126 8 H 0.002424 0.000067 0.003142 -0.000028 9 H 0.000082 -0.000063 -0.002215 0.000005 10 C -0.054723 -0.051675 0.001991 -0.000077 11 C 0.399622 0.396614 0.000150 0.000000 12 H 0.002183 -0.001927 0.002484 -0.000002 13 H 0.472486 -0.021927 -0.000001 0.000000 14 H -0.021927 0.467612 0.000001 0.000000 15 C -0.000001 0.000001 5.257809 0.403745 16 H 0.000000 0.000000 0.403745 0.460182 Mulliken atomic charges: 1 1 C -0.437073 2 H 0.208435 3 H 0.212104 4 C -0.447543 5 C -0.468284 6 H 0.226907 7 H 0.227299 8 H 0.221292 9 H 0.223565 10 C -0.208585 11 C -0.421251 12 H 0.234872 13 H 0.201547 14 H 0.208701 15 C -0.203645 16 H 0.221660 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016534 4 C 0.006663 5 C -0.023428 10 C 0.026287 11 C -0.011003 15 C 0.018015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2278 Y= 0.3782 Z= -0.0423 Tot= 0.4435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7186 YY= -37.6409 ZZ= -40.0129 XY= 0.8773 XZ= 0.6994 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0722 YY= 1.1499 ZZ= -1.2221 XY= 0.8773 XZ= 0.6994 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4493 YYY= 0.5151 ZZZ= 0.6906 XYY= -1.0226 XXY= -1.1208 XXZ= -6.7519 XZZ= -2.3374 YZZ= 0.7200 YYZ= 0.3021 XYZ= 4.2540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1343 YYYY= -195.5287 ZZZZ= -100.8786 XXXY= 13.6566 XXXZ= 6.6515 YYYX= 2.3308 YYYZ= 2.2289 ZZZX= 2.7150 ZZZY= -2.5345 XXYY= -146.2763 XXZZ= -145.7690 YYZZ= -49.1466 XXYZ= 6.1504 YYXZ= -3.9329 ZZXY= -1.4502 N-N= 2.192048318589D+02 E-N=-9.765973544767D+02 KE= 2.312730429337D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt hf/ 3-21g||1-5 hexadiene HF gauche 5 3-21G optimisation||0,1|C,-1.08970224 4,-2.3140171745,-3.1905636059|H,-0.1153831116,-1.8878878798,-3.0496202 222|H,-1.1340393561,-3.3862000145,-3.2156871054|C,-2.2794578959,-0.072 9339842,-3.2771105425|C,-0.9436435378,0.6962756673,-3.3913096986|H,-2. 9364506271,0.2578150382,-4.07563472|H,-2.7657898841,0.199683686,-2.342 7391174|H,-1.1188802701,1.7359658646,-3.1374812966|H,-0.2376444064,0.3 054468379,-2.6654138019|C,-0.362051847,0.6156100213,-4.7832268069|C,-0 .1035311728,1.660381653,-5.5411651455|H,-0.1737235,-0.3743580298,-5.15 66226399|H,-0.2831307803,2.6654922229,-5.2054177546|H,0.3003728651,1.5 550051163,-6.5301541368|C,-2.177678342,-1.5844349164,-3.3234743923|H,- 3.1213073299,-2.0857366084,-3.4568607735||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-231.6896158|RMSD=7.803e-009|RMSF=8.287e-006|Dipole=-0.14567 02,0.0126184,0.0952485|Quadrupole=-0.038222,1.041138,-1.002916,-0.3428 59,-0.3883207,0.4018203|PG=C01 [X(C6H10)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:23:16 2013.