Entering Link 1 = C:\G09W\l1.exe PID= 2284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 15-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ew109_r eact_anti_1.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------ react_anti_1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.82216 -1.29262 -0.11312 H -2.61971 -2.13618 -0.74729 H -3.79094 -1.26552 0.34827 C -1.92969 -0.34666 0.08889 H -2.16246 0.47554 0.74448 C -0.55833 -0.30954 -0.53925 H -0.42601 -1.17876 -1.17819 H -0.45194 0.5734 -1.15839 C 0.55809 -0.3079 0.53949 H 0.45149 0.57681 1.15606 H 0.42584 -1.17528 1.18096 C 1.92957 -0.34666 -0.08834 H 2.1171 0.42179 -0.81932 C 2.82216 -1.29188 0.11658 H 2.61985 -2.13351 0.75334 H 3.79097 -1.26597 -0.34482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3298 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8068 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8632 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7075 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7576 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5349 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6161 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3125 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3683 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.686 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7708 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9991 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.9956 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7693 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.377 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6841 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3127 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6137 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.9825 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7586 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.808 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8619 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.33 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.9725 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0275 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.8611 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1389 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 118.4134 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -120.4157 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -61.5866 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 59.5843 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -61.156 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 55.992 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 176.9056 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.932 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.92 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 55.9936 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.7789 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.9269 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -61.1596 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 53.7105 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.4178 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -67.4619 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 118.4098 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.1283 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0157 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1425 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -172.8376 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 7.0042 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822160 -1.292624 -0.113122 2 1 0 -2.619715 -2.136176 -0.747294 3 1 0 -3.790937 -1.265516 0.348274 4 6 0 -1.929691 -0.346657 0.088891 5 1 0 -2.162461 0.475544 0.744484 6 6 0 -0.558331 -0.309541 -0.539252 7 1 0 -0.426008 -1.178761 -1.178189 8 1 0 -0.451943 0.573402 -1.158388 9 6 0 0.558090 -0.307900 0.539492 10 1 0 0.451494 0.576811 1.156063 11 1 0 0.425841 -1.175280 1.180963 12 6 0 1.929565 -0.346659 -0.088339 13 1 0 2.117096 0.421787 -0.819318 14 6 0 2.822156 -1.291878 0.116576 15 1 0 2.619846 -2.133511 0.753337 16 1 0 3.790968 -1.265974 -0.344818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073383 1.824851 0.000000 4 C 1.316116 2.092299 2.091846 0.000000 5 H 2.072947 3.042296 2.416652 1.077033 0.000000 6 C 2.504588 2.762097 3.485876 1.508830 2.199448 7 H 2.624667 2.432008 3.695994 2.135170 3.073869 8 H 3.192579 3.494288 4.098845 2.141484 2.560541 9 C 3.580737 3.885468 4.457313 2.528557 2.838522 10 H 3.977742 4.518340 4.695202 2.767977 2.648097 11 H 3.498276 3.730537 4.299155 2.725393 3.100813 12 C 4.845034 4.932802 5.810256 3.863323 4.256089 13 H 5.275809 5.383841 6.254208 4.218037 4.556641 14 C 5.648987 5.574322 6.617203 4.845024 5.325829 15 H 5.574341 5.450220 6.481947 4.932811 5.447725 16 H 6.617239 6.481982 7.613519 5.810266 6.297840 6 7 8 9 10 6 C 0.000000 7 H 1.086874 0.000000 8 H 1.083622 1.752467 0.000000 9 C 1.552446 2.162702 2.163252 0.000000 10 H 2.163206 3.049718 2.484531 1.083622 0.000000 11 H 2.162692 2.508238 3.049747 1.086887 1.752456 12 C 2.528701 2.725599 2.768230 1.508846 2.141501 13 H 2.787685 3.026206 2.595750 2.193014 2.588512 14 C 3.580892 3.498540 3.978005 2.504608 3.192580 15 H 3.885674 3.730894 4.518624 2.762141 3.494250 16 H 4.457462 4.299418 4.695476 3.485887 4.098852 11 12 13 14 15 11 H 0.000000 12 C 2.135164 0.000000 13 H 3.067913 1.077037 0.000000 14 C 2.624660 1.316110 2.075971 0.000000 15 H 2.432022 2.092306 3.042294 1.074589 0.000000 16 H 3.695986 2.091827 2.423950 1.073384 1.824854 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 -2.822697 0.632070 0.033218 2 1 0 -2.638401 1.471065 0.678866 3 1 0 -3.777444 0.609086 -0.456763 4 6 0 -1.925405 -0.313385 -0.148835 5 1 0 -2.139363 -1.130853 -0.816643 6 6 0 -0.573229 -0.356165 0.519266 7 1 0 -0.459145 0.508534 1.167783 8 1 0 -0.485881 -1.243426 1.135201 9 6 0 0.574570 -0.351549 -0.526021 10 1 0 0.485528 -1.231918 -1.151528 11 1 0 0.462019 0.520327 -1.165150 12 6 0 1.926930 -0.318453 0.142292 13 1 0 2.092173 -1.092066 0.873201 14 6 0 2.825938 0.627250 -0.029680 15 1 0 2.643198 1.473419 -0.666348 16 1 0 3.780677 0.597224 0.459937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2175925 1.4180004 1.3759556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2020677535 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691497766 A.U. after 11 cycles Convg = 0.5283D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17286 -11.17262 -11.16833 -11.16784 -11.15783 Alpha occ. eigenvalues -- -11.15781 -1.09924 -1.05403 -0.97696 -0.86525 Alpha occ. eigenvalues -- -0.76268 -0.75374 -0.66118 -0.63056 -0.60525 Alpha occ. eigenvalues -- -0.59621 -0.55591 -0.51020 -0.50369 -0.48574 Alpha occ. eigenvalues -- -0.46413 -0.37368 -0.35136 Alpha virt. eigenvalues -- 0.18316 0.19643 0.28205 0.29970 0.30268 Alpha virt. eigenvalues -- 0.30603 0.33382 0.35644 0.35968 0.36681 Alpha virt. eigenvalues -- 0.38665 0.39603 0.44478 0.50760 0.52701 Alpha virt. eigenvalues -- 0.60191 0.60992 0.86636 0.89340 0.94326 Alpha virt. eigenvalues -- 0.95970 0.97432 1.00152 1.01055 1.01895 Alpha virt. eigenvalues -- 1.08315 1.10763 1.11675 1.12193 1.13072 Alpha virt. eigenvalues -- 1.16382 1.19364 1.28614 1.32003 1.34386 Alpha virt. eigenvalues -- 1.36856 1.38489 1.39118 1.41230 1.42259 Alpha virt. eigenvalues -- 1.45774 1.47330 1.61592 1.63836 1.72910 Alpha virt. eigenvalues -- 1.73502 1.78220 2.00078 2.12671 2.22730 Alpha virt. eigenvalues -- 2.53227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192361 0.399701 0.396060 0.547899 -0.040619 -0.078829 2 H 0.399701 0.468033 -0.021603 -0.054740 0.002314 -0.001872 3 H 0.396060 -0.021603 0.466369 -0.051439 -0.002126 0.002660 4 C 0.547899 -0.054740 -0.051439 5.264086 0.397476 0.274150 5 H -0.040619 0.002314 -0.002126 0.397476 0.460591 -0.040634 6 C -0.078829 -0.001872 0.002660 0.274150 -0.040634 5.464052 7 H 0.001808 0.002273 0.000065 -0.049068 0.002205 0.389183 8 H 0.000454 0.000066 -0.000062 -0.046671 -0.000230 0.384938 9 C 0.001000 0.000055 -0.000070 -0.081292 -0.000225 0.233953 10 H 0.000129 0.000002 0.000001 0.000443 0.001585 -0.049327 11 H 0.000698 0.000046 -0.000009 0.000245 0.000263 -0.042900 12 C -0.000041 -0.000002 0.000000 0.004433 -0.000052 -0.081002 13 H 0.000000 0.000000 0.000000 -0.000060 0.000002 -0.000124 14 C 0.000000 0.000000 0.000000 -0.000042 0.000000 0.001023 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000078 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000074 7 8 9 10 11 12 1 C 0.001808 0.000454 0.001000 0.000129 0.000698 -0.000041 2 H 0.002273 0.000066 0.000055 0.000002 0.000046 -0.000002 3 H 0.000065 -0.000062 -0.000070 0.000001 -0.000009 0.000000 4 C -0.049068 -0.046671 -0.081292 0.000443 0.000245 0.004433 5 H 0.002205 -0.000230 -0.000225 0.001585 0.000263 -0.000052 6 C 0.389183 0.384938 0.233953 -0.049327 -0.042900 -0.081002 7 H 0.491155 -0.022796 -0.043340 0.003092 -0.000845 0.000273 8 H -0.022796 0.509828 -0.049443 -0.001408 0.003090 0.000344 9 C -0.043340 -0.049443 5.465586 0.385122 0.388611 0.273420 10 H 0.003092 -0.001408 0.385122 0.509336 -0.022949 -0.046981 11 H -0.000845 0.003090 0.388611 -0.022949 0.491476 -0.048931 12 C 0.000273 0.000344 0.273420 -0.046981 -0.048931 5.264238 13 H 0.000267 0.001861 -0.041960 -0.000279 0.002291 0.397110 14 C 0.000701 0.000122 -0.078945 0.000437 0.001740 0.548493 15 H 0.000040 0.000002 -0.001933 0.000049 0.002317 -0.054781 16 H -0.000009 0.000001 0.002671 -0.000059 0.000062 -0.051475 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000060 -0.000042 -0.000003 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000124 0.001023 0.000078 -0.000074 7 H 0.000267 0.000701 0.000040 -0.000009 8 H 0.001861 0.000122 0.000002 0.000001 9 C -0.041960 -0.078945 -0.001933 0.002671 10 H -0.000279 0.000437 0.000049 -0.000059 11 H 0.002291 0.001740 0.002317 0.000062 12 C 0.397110 0.548493 -0.054781 -0.051475 13 H 0.462525 -0.040378 0.002330 -0.002154 14 C -0.040378 5.192315 0.399530 0.395960 15 H 0.002330 0.399530 0.468096 -0.021679 16 H -0.002154 0.395960 -0.021679 0.466585 Mulliken atomic charges: 1 1 C -0.420620 2 H 0.205728 3 H 0.210154 4 C -0.205418 5 H 0.219450 6 C -0.455276 7 H 0.224995 8 H 0.219906 9 C -0.453210 10 H 0.220807 11 H 0.224795 12 C -0.205047 13 H 0.218568 14 C -0.420955 15 H 0.205954 16 H 0.210170 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004738 4 C 0.014032 6 C -0.010375 9 C -0.007609 12 C 0.013521 14 C -0.004831 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 896.9076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0338 Y= -0.1691 Z= 0.0454 Tot= 0.1784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3277 YY= -37.7321 ZZ= -40.0624 XY= 0.1279 XZ= 1.8478 YZ= -0.0125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2870 YY= 1.3086 ZZ= -1.0217 XY= 0.1279 XZ= 1.8478 YZ= -0.0125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4719 YYY= -0.1268 ZZZ= 0.2036 XYY= -0.2526 XXY= 6.3456 XXZ= 0.0993 XZZ= 0.1063 YZZ= -0.8924 YYZ= 0.0078 XYZ= -5.6122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.7691 YYYY= -122.3001 ZZZZ= -96.6344 XXXY= 0.9173 XXXZ= 39.6238 YYYX= 0.7232 YYYZ= 0.0575 ZZZX= 1.8151 ZZZY= -0.0703 XXYY= -188.4151 XXZZ= -195.9081 YYZZ= -33.2268 XXYZ= 0.0783 YYXZ= -2.7301 ZZXY= -0.1886 N-N= 2.132020677535D+02 E-N=-9.645758333512D+02 KE= 2.312829108961D+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 0.000453983 -0.000502860 0.000691072 2 1 -0.000384703 0.000514887 -0.000779539 3 1 0.000354062 -0.000397313 0.000699253 4 6 -0.000715423 0.002635207 -0.001401659 5 1 -0.000432979 0.000376452 -0.000395992 6 6 0.000895089 -0.006725939 0.001557993 7 1 0.000077705 0.001861862 0.000715581 8 1 -0.000631152 0.002167422 -0.000722374 9 6 -0.000561073 -0.006527685 -0.000406588 10 1 0.000475338 0.002141669 0.000775029 11 1 -0.000089408 0.002054286 -0.000486287 12 6 -0.004238347 -0.002499215 -0.005962890 13 1 0.003927735 0.003716479 0.004481935 14 6 0.000565535 0.000698917 0.000588811 15 1 0.001307992 0.001871629 0.002848959 16 1 -0.001004354 -0.001385796 -0.002203304 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725939 RMS 0.002305050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004413002 RMS 0.001102852 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01741 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04202 Eigenvalues --- 0.04203 0.05447 0.05447 0.09097 0.09098 Eigenvalues --- 0.12678 0.12679 0.15950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22013 0.27444 0.31467 0.31468 Eigenvalues --- 0.35175 0.35176 0.35560 0.35560 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62909 0.62911 RFO step: Lambda=-2.20338773D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06077813 RMS(Int)= 0.00173762 Iteration 2 RMS(Cart)= 0.00253121 RMS(Int)= 0.00043699 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00043698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00002 0.00000 -0.00005 -0.00005 2.03063 R2 2.02840 -0.00003 0.00000 -0.00008 -0.00008 2.02832 R3 2.48710 -0.00010 0.00000 -0.00016 -0.00016 2.48693 R4 2.03530 0.00014 0.00000 0.00038 0.00038 2.03568 R5 2.85128 0.00010 0.00000 0.00032 0.00032 2.85159 R6 2.05389 -0.00190 0.00000 -0.00537 -0.00537 2.04853 R7 2.04775 0.00212 0.00000 0.00592 0.00592 2.05366 R8 2.93370 0.00002 0.00000 0.00008 0.00008 2.93378 R9 2.04775 0.00214 0.00000 0.00599 0.00599 2.05374 R10 2.05392 -0.00192 0.00000 -0.00541 -0.00541 2.04851 R11 2.85131 0.00055 0.00000 0.00173 0.00173 2.85304 R12 2.03531 0.00029 0.00000 0.00080 0.00080 2.03611 R13 2.48709 -0.00007 0.00000 -0.00011 -0.00011 2.48698 R14 2.03068 -0.00002 0.00000 -0.00006 -0.00006 2.03061 R15 2.02840 0.00001 0.00000 0.00002 0.00002 2.02842 A1 2.03034 0.00002 0.00000 0.00014 0.00014 2.03047 A2 2.12593 0.00007 0.00000 0.00042 0.00042 2.12635 A3 2.12691 -0.00009 0.00000 -0.00055 -0.00055 2.12636 A4 2.08929 -0.00011 0.00000 -0.00078 -0.00083 2.08845 A5 2.17743 -0.00014 0.00000 -0.00064 -0.00069 2.17674 A6 2.01647 0.00025 0.00000 0.00143 0.00138 2.01784 A7 1.91316 0.00065 0.00000 0.01294 0.01288 1.92605 A8 1.92532 -0.00147 0.00000 -0.01842 -0.01842 1.90690 A9 1.94374 0.00083 0.00000 0.00381 0.00372 1.94746 A10 1.87948 0.00015 0.00000 0.00043 0.00050 1.87998 A11 1.89841 -0.00029 0.00000 0.00543 0.00533 1.90374 A12 1.90239 0.00012 0.00000 -0.00407 -0.00411 1.89828 A13 1.90233 0.00013 0.00000 -0.00413 -0.00417 1.89816 A14 1.89838 -0.00023 0.00000 0.00573 0.00562 1.90401 A15 1.94389 0.00069 0.00000 0.00351 0.00342 1.94731 A16 1.87944 0.00001 0.00000 -0.00140 -0.00133 1.87811 A17 1.92532 -0.00135 0.00000 -0.01734 -0.01733 1.90799 A18 1.91312 0.00073 0.00000 0.01369 0.01363 1.92675 A19 2.00682 0.00155 0.00000 0.01208 0.01004 2.01686 A20 2.17745 -0.00046 0.00000 0.00013 -0.00191 2.17554 A21 2.09440 -0.00088 0.00000 -0.00170 -0.00373 2.09066 A22 2.12595 0.00003 0.00000 0.00017 0.00010 2.12605 A23 2.12689 -0.00005 0.00000 -0.00030 -0.00036 2.12653 A24 2.03034 0.00003 0.00000 0.00018 0.00012 2.03046 D1 -3.12366 -0.00068 0.00000 -0.01569 -0.01570 -3.13936 D2 0.01793 -0.00106 0.00000 -0.03529 -0.03528 -0.01735 D3 0.01503 -0.00057 0.00000 -0.01229 -0.01229 0.00274 D4 -3.12656 -0.00094 0.00000 -0.03189 -0.03188 3.12474 D5 0.00000 0.00064 0.00000 0.03407 0.03413 0.03413 D6 2.06670 0.00033 0.00000 0.03139 0.03135 2.09805 D7 -2.10165 0.00004 0.00000 0.01624 0.01623 -2.08542 D8 3.14159 0.00028 0.00000 0.01520 0.01525 -3.12634 D9 -1.07489 -0.00003 0.00000 0.01252 0.01247 -1.06242 D10 1.03994 -0.00033 0.00000 -0.00263 -0.00264 1.03730 D11 -1.06737 0.00067 0.00000 0.06464 0.06465 -1.00272 D12 0.97725 0.00063 0.00000 0.06387 0.06387 1.04111 D13 3.08758 0.00182 0.00000 0.08692 0.08694 -3.10867 D14 3.10550 -0.00047 0.00000 0.04254 0.04254 -3.13515 D15 -1.13307 -0.00051 0.00000 0.04178 0.04175 -1.09132 D16 0.97727 0.00068 0.00000 0.06482 0.06482 1.04209 D17 1.06079 -0.00055 0.00000 0.04125 0.04126 1.10205 D18 3.10541 -0.00059 0.00000 0.04048 0.04047 -3.13730 D19 -1.06744 0.00060 0.00000 0.06352 0.06354 -1.00390 D20 0.93743 0.00111 0.00000 0.07986 0.08002 1.01744 D21 -2.10169 -0.00118 0.00000 -0.03893 -0.03912 -2.14081 D22 -1.17743 0.00139 0.00000 0.09456 0.09469 -1.08275 D23 2.06664 -0.00089 0.00000 -0.02424 -0.02445 2.04219 D24 3.03911 0.00175 0.00000 0.09837 0.09860 3.13771 D25 0.00000 -0.00054 0.00000 -0.02043 -0.02054 -0.02054 D26 0.01773 -0.00189 0.00000 -0.02959 -0.02985 -0.01212 D27 -3.12663 -0.00114 0.00000 -0.00773 -0.00799 -3.13462 D28 -3.01658 -0.00441 0.00000 -0.15470 -0.15444 3.11216 D29 0.12225 -0.00367 0.00000 -0.13284 -0.13258 -0.01034 Item Value Threshold Converged? Maximum Force 0.004413 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.149587 0.001800 NO RMS Displacement 0.060153 0.001200 NO Predicted change in Energy=-1.224425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856327 -1.258894 -0.100412 2 1 0 -2.687054 -2.116963 -0.724714 3 1 0 -3.815527 -1.199542 0.377578 4 6 0 -1.938106 -0.331369 0.068406 5 1 0 -2.144425 0.513541 0.704013 6 6 0 -0.563606 -0.359443 -0.553716 7 1 0 -0.453456 -1.233437 -1.185482 8 1 0 -0.435591 0.519483 -1.179921 9 6 0 0.551822 -0.370049 0.526067 10 1 0 0.432613 0.504440 1.160237 11 1 0 0.431685 -1.247385 1.151330 12 6 0 1.927178 -0.351910 -0.096387 13 1 0 2.135027 0.486707 -0.740160 14 6 0 2.855192 -1.261330 0.112752 15 1 0 2.692329 -2.096304 0.769229 16 1 0 3.822058 -1.200478 -0.349462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074564 0.000000 3 H 1.073342 1.824872 0.000000 4 C 1.316029 2.092441 2.091417 0.000000 5 H 2.072542 3.042245 2.415326 1.077235 0.000000 6 C 2.504210 2.761730 3.485408 1.508998 2.200675 7 H 2.636629 2.445789 3.707807 2.142463 3.079204 8 H 3.191853 3.496734 4.099368 2.130685 2.543492 9 C 3.577429 3.886705 4.447903 2.531934 2.842911 10 H 3.938998 4.489667 4.643577 2.740616 2.617125 11 H 3.518240 3.741957 4.317383 2.761832 3.152347 12 C 4.868732 4.980095 5.824241 3.868850 4.238820 13 H 5.326351 5.480128 6.285051 4.232427 4.516643 14 C 5.715496 5.670093 6.676260 4.882878 5.338157 15 H 5.678478 5.583015 6.581016 5.004705 5.496338 16 H 6.683282 6.584018 7.672112 5.840330 6.296553 6 7 8 9 10 6 C 0.000000 7 H 1.084033 0.000000 8 H 1.086753 1.753020 0.000000 9 C 1.552489 2.164583 2.162556 0.000000 10 H 2.162494 3.050858 2.496066 1.086791 0.000000 11 H 2.164770 2.498872 3.051021 1.084023 1.751848 12 C 2.532432 2.762360 2.741542 1.509762 2.132174 13 H 2.834316 3.139658 2.608168 2.200886 2.551478 14 C 3.598022 3.554341 3.958732 2.504142 3.175541 15 H 3.920202 3.802815 4.519449 2.760590 3.467430 16 H 4.470247 4.356608 4.666423 3.485772 4.083415 11 12 13 14 15 11 H 0.000000 12 C 2.143636 0.000000 13 H 3.079965 1.077462 0.000000 14 C 2.636707 1.316052 2.074062 0.000000 15 H 2.444827 2.092285 3.043154 1.074555 0.000000 16 H 3.707992 2.091574 2.417708 1.073394 1.824900 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 2.852990 0.597191 -0.038663 2 1 0 2.700341 1.424106 -0.707690 3 1 0 3.797812 0.563963 0.469540 4 6 0 1.932194 -0.324548 0.146984 5 1 0 2.121512 -1.137652 0.827761 6 6 0 0.576569 -0.330868 -0.515825 7 1 0 0.483203 0.511811 -1.191326 8 1 0 0.468962 -1.238929 -1.103087 9 6 0 -0.570218 -0.273068 0.529049 10 1 0 -0.467866 -1.116095 1.207241 11 1 0 -0.470453 0.633332 1.115215 12 6 0 -1.926589 -0.325567 -0.131923 13 1 0 -2.113565 -1.194481 -0.740981 14 6 0 -2.862322 0.589439 0.006496 15 1 0 -2.720679 1.455156 0.627091 16 1 0 -3.815012 0.503320 -0.480474 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9018098 1.3953393 1.3609757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9340867846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692423446 A.U. after 13 cycles Convg = 0.2920D-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 -0.000136668 -0.000135239 0.000229343 2 1 0.000048365 -0.000050084 0.000131358 3 1 -0.000161097 0.000111081 -0.000227569 4 6 0.000351213 -0.000872008 0.000627413 5 1 0.000108745 0.000141673 -0.000364894 6 6 0.000083295 0.000310161 0.000104692 7 1 -0.000338288 0.000200140 0.000107392 8 1 0.000674060 0.000157234 -0.000267365 9 6 -0.000549031 0.000000444 -0.000857416 10 1 -0.000370482 0.000370574 0.000068852 11 1 0.000396777 0.000107254 -0.000230529 12 6 0.000203354 0.000699071 0.002072341 13 1 -0.000439168 -0.000816750 -0.000642062 14 6 0.000518220 0.000448687 0.000235877 15 1 -0.000360913 -0.000567932 -0.000882750 16 1 -0.000028383 -0.000104304 -0.000104681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072341 RMS 0.000497702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001325052 RMS 0.000333359 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.26D-04 DEPred=-1.22D-03 R= 7.56D-01 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8501D-01 Trust test= 7.56D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00621 0.00649 0.01714 0.01987 Eigenvalues --- 0.03081 0.03198 0.03198 0.03688 0.04179 Eigenvalues --- 0.04359 0.05438 0.05442 0.09136 0.09150 Eigenvalues --- 0.12700 0.12798 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.21948 0.21976 Eigenvalues --- 0.21999 0.22132 0.27467 0.31468 0.31487 Eigenvalues --- 0.34941 0.35176 0.35428 0.35560 0.36355 Eigenvalues --- 0.36369 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62910 0.62914 RFO step: Lambda=-1.55390077D-04 EMin= 2.33199989D-03 Quartic linear search produced a step of -0.13779. Iteration 1 RMS(Cart)= 0.03269788 RMS(Int)= 0.00058372 Iteration 2 RMS(Cart)= 0.00085746 RMS(Int)= 0.00004375 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00004375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 -0.00003 0.00001 -0.00008 -0.00007 2.03056 R2 2.02832 0.00005 0.00001 0.00010 0.00011 2.02843 R3 2.48693 0.00021 0.00002 0.00026 0.00028 2.48721 R4 2.03568 -0.00013 -0.00005 -0.00022 -0.00028 2.03540 R5 2.85159 -0.00004 -0.00004 -0.00006 -0.00010 2.85149 R6 2.04853 -0.00026 0.00074 -0.00163 -0.00089 2.04763 R7 2.05366 0.00036 -0.00082 0.00198 0.00116 2.05483 R8 2.93378 -0.00069 -0.00001 -0.00215 -0.00216 2.93162 R9 2.05374 0.00038 -0.00083 0.00203 0.00121 2.05495 R10 2.04851 -0.00026 0.00075 -0.00166 -0.00091 2.04760 R11 2.85304 -0.00038 -0.00024 -0.00072 -0.00096 2.85208 R12 2.03611 -0.00034 -0.00011 -0.00065 -0.00076 2.03535 R13 2.48698 0.00013 0.00002 0.00015 0.00017 2.48714 R14 2.03061 -0.00004 0.00001 -0.00011 -0.00010 2.03051 R15 2.02842 0.00001 0.00000 0.00004 0.00003 2.02845 A1 2.03047 -0.00003 -0.00002 -0.00014 -0.00016 2.03032 A2 2.12635 -0.00003 -0.00006 -0.00008 -0.00014 2.12620 A3 2.12636 0.00006 0.00008 0.00022 0.00029 2.12666 A4 2.08845 0.00001 0.00012 0.00025 0.00036 2.08881 A5 2.17674 0.00041 0.00010 0.00151 0.00161 2.17834 A6 2.01784 -0.00042 -0.00019 -0.00167 -0.00186 2.01598 A7 1.92605 -0.00011 -0.00178 0.00008 -0.00169 1.92436 A8 1.90690 0.00063 0.00254 0.00200 0.00454 1.91143 A9 1.94746 -0.00053 -0.00051 -0.00137 -0.00187 1.94559 A10 1.87998 -0.00012 -0.00007 -0.00039 -0.00047 1.87950 A11 1.90374 0.00029 -0.00073 0.00101 0.00028 1.90402 A12 1.89828 -0.00015 0.00057 -0.00131 -0.00074 1.89754 A13 1.89816 -0.00012 0.00058 -0.00060 -0.00002 1.89814 A14 1.90401 0.00005 -0.00078 0.00033 -0.00043 1.90358 A15 1.94731 0.00003 -0.00047 0.00051 0.00005 1.94736 A16 1.87811 0.00009 0.00018 0.00100 0.00118 1.87929 A17 1.90799 0.00021 0.00239 -0.00077 0.00162 1.90961 A18 1.92675 -0.00025 -0.00188 -0.00046 -0.00233 1.92442 A19 2.01686 -0.00036 -0.00138 0.00024 -0.00097 2.01589 A20 2.17554 0.00069 0.00026 0.00226 0.00269 2.17824 A21 2.09066 -0.00033 0.00051 -0.00234 -0.00165 2.08901 A22 2.12605 0.00002 -0.00001 0.00021 0.00010 2.12616 A23 2.12653 0.00003 0.00005 0.00022 0.00018 2.12670 A24 2.03046 -0.00003 -0.00002 -0.00005 -0.00016 2.03030 D1 -3.13936 0.00003 0.00216 -0.00442 -0.00226 3.14157 D2 -0.01735 0.00022 0.00486 0.00123 0.00610 -0.01125 D3 0.00274 0.00016 0.00169 -0.00037 0.00132 0.00406 D4 3.12474 0.00035 0.00439 0.00528 0.00968 3.13442 D5 0.03413 -0.00001 -0.00470 0.02288 0.01817 0.05230 D6 2.09805 0.00017 -0.00432 0.02366 0.01935 2.11740 D7 -2.08542 0.00006 -0.00224 0.02247 0.02024 -2.06518 D8 -3.12634 0.00018 -0.00210 0.02834 0.02623 -3.10011 D9 -1.06242 0.00036 -0.00172 0.02912 0.02741 -1.03501 D10 1.03730 0.00025 0.00036 0.02794 0.02830 1.06560 D11 -1.00272 -0.00011 -0.00891 0.03885 0.02994 -0.97278 D12 1.04111 -0.00004 -0.00880 0.03990 0.03110 1.07221 D13 -3.10867 -0.00030 -0.01198 0.03987 0.02789 -3.08077 D14 -3.13515 0.00018 -0.00586 0.03896 0.03310 -3.10205 D15 -1.09132 0.00025 -0.00575 0.04001 0.03426 -1.05706 D16 1.04209 -0.00001 -0.00893 0.03999 0.03106 1.07315 D17 1.10205 0.00025 -0.00568 0.03961 0.03392 1.13597 D18 -3.13730 0.00032 -0.00558 0.04066 0.03508 -3.10222 D19 -1.00390 0.00005 -0.00875 0.04063 0.03188 -0.97202 D20 1.01744 -0.00008 -0.01103 0.03196 0.02091 1.03836 D21 -2.14081 0.00062 0.00539 0.04269 0.04811 -2.09269 D22 -1.08275 -0.00009 -0.01305 0.03289 0.01982 -1.06292 D23 2.04219 0.00062 0.00337 0.04362 0.04702 2.08921 D24 3.13771 -0.00018 -0.01359 0.03241 0.01879 -3.12668 D25 -0.02054 0.00053 0.00283 0.04314 0.04599 0.02545 D26 -0.01212 0.00059 0.00411 0.00209 0.00625 -0.00587 D27 -3.13462 -0.00049 0.00110 -0.02264 -0.02150 3.12706 D28 3.11216 0.00133 0.02128 0.01327 0.03451 -3.13651 D29 -0.01034 0.00024 0.01827 -0.01147 0.00676 -0.00357 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.115707 0.001800 NO RMS Displacement 0.032851 0.001200 NO Predicted change in Energy=-1.040866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852130 -1.257918 -0.089556 2 1 0 -2.675872 -2.138892 -0.678985 3 1 0 -3.818161 -1.179140 0.371709 4 6 0 -1.935298 -0.324730 0.055014 5 1 0 -2.148967 0.544623 0.653921 6 6 0 -0.555675 -0.370851 -0.554431 7 1 0 -0.446917 -1.255808 -1.170161 8 1 0 -0.412001 0.496512 -1.194280 9 6 0 0.547310 -0.373013 0.536485 10 1 0 0.408641 0.495768 1.175622 11 1 0 0.433483 -1.256642 1.153174 12 6 0 1.928497 -0.333767 -0.070667 13 1 0 2.138191 0.521317 -0.691087 14 6 0 2.850764 -1.257028 0.100327 15 1 0 2.676732 -2.125932 0.707999 16 1 0 3.815214 -1.187431 -0.365724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074527 0.000000 3 H 1.073400 1.824803 0.000000 4 C 1.316176 2.092460 2.091766 0.000000 5 H 2.072764 3.042289 2.416033 1.077089 0.000000 6 C 2.505335 2.763462 3.486385 1.508943 2.199269 7 H 2.636809 2.447311 3.707901 2.140849 3.076654 8 H 3.201978 3.512263 4.106343 2.134386 2.536772 9 C 3.568077 3.870995 4.442333 2.529325 2.850571 10 H 3.912636 4.460407 4.617082 2.724524 2.610731 11 H 3.512781 3.715275 4.323560 2.772281 3.187924 12 C 4.869169 4.982845 5.825326 3.865849 4.233475 13 H 5.332055 5.500187 6.284840 4.226792 4.493251 14 C 5.706054 5.650550 6.674898 4.876230 5.343194 15 H 5.653128 5.529400 6.572149 4.994151 5.515629 16 H 6.673433 6.567923 7.668917 5.830065 6.293738 6 7 8 9 10 6 C 0.000000 7 H 1.083560 0.000000 8 H 1.087367 1.752834 0.000000 9 C 1.551347 2.163436 2.161458 0.000000 10 H 2.161948 3.050033 2.507966 1.087431 0.000000 11 H 2.163094 2.484551 3.049415 1.083542 1.752730 12 C 2.531109 2.775183 2.725766 1.509256 2.133384 13 H 2.841047 3.173400 2.599480 2.199469 2.544916 14 C 3.580201 3.533955 3.923843 2.505517 3.192572 15 H 3.888765 3.747237 4.476176 2.763437 3.498031 16 H 4.450515 4.337921 4.625097 3.486611 4.100445 11 12 13 14 15 11 H 0.000000 12 C 2.141157 0.000000 13 H 3.077087 1.077061 0.000000 14 C 2.636614 1.316140 2.072826 0.000000 15 H 2.446633 2.092375 3.042269 1.074499 0.000000 16 H 3.707822 2.091770 2.416214 1.073411 1.824776 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 2.850023 0.595455 -0.019887 2 1 0 2.689905 1.459905 -0.637705 3 1 0 3.802471 0.530856 0.470884 4 6 0 1.930346 -0.335120 0.123441 5 1 0 2.127576 -1.187632 0.751489 6 6 0 0.568769 -0.307894 -0.526387 7 1 0 0.476875 0.559948 -1.168655 8 1 0 0.444417 -1.192445 -1.146447 9 6 0 -0.565125 -0.278279 0.531953 10 1 0 -0.444021 -1.129266 1.198031 11 1 0 -0.469957 0.621855 1.127574 12 6 0 -1.928246 -0.336329 -0.113325 13 1 0 -2.119162 -1.208199 -0.716198 14 6 0 -2.855968 0.589569 0.006128 15 1 0 -2.700347 1.474847 0.594866 16 1 0 -3.806551 0.505722 -0.485373 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8941552 1.4001122 1.3638616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0419057953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692539531 A.U. after 11 cycles Convg = 0.2039D-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 0.000098565 0.000049520 0.000076155 2 1 0.000026162 -0.000039302 0.000023438 3 1 0.000047565 -0.000039276 0.000068570 4 6 -0.000144290 -0.000002609 -0.000208814 5 1 0.000006242 0.000041312 -0.000068918 6 6 0.000077187 0.000109104 -0.000042005 7 1 0.000016887 -0.000006490 -0.000178285 8 1 -0.000061411 -0.000117925 0.000129141 9 6 0.000296339 0.000309270 0.000244337 10 1 -0.000170860 -0.000100463 -0.000158305 11 1 0.000040836 0.000029356 0.000222803 12 6 -0.000063384 -0.000143146 0.000204572 13 1 0.000042761 0.000112042 0.000122538 14 6 -0.000409938 -0.000490134 -0.000965997 15 1 0.000069310 0.000072993 0.000188275 16 1 0.000128029 0.000215747 0.000342496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965997 RMS 0.000214523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000367794 RMS 0.000122360 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-04 DEPred=-1.04D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4892D-01 Trust test= 1.12D+00 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.00378 0.00649 0.01724 0.01988 Eigenvalues --- 0.03198 0.03198 0.03305 0.04150 0.04191 Eigenvalues --- 0.04588 0.05441 0.05462 0.09133 0.09163 Eigenvalues --- 0.12699 0.12869 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.21868 0.21973 Eigenvalues --- 0.21998 0.22351 0.27606 0.31438 0.31471 Eigenvalues --- 0.35168 0.35178 0.35559 0.35657 0.36355 Eigenvalues --- 0.36398 0.36656 0.36663 0.36806 0.36809 Eigenvalues --- 0.62910 0.62971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.61189265D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15545 -0.15545 Iteration 1 RMS(Cart)= 0.03033819 RMS(Int)= 0.00043338 Iteration 2 RMS(Cart)= 0.00062242 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03056 0.00002 -0.00001 0.00006 0.00005 2.03061 R2 2.02843 -0.00002 0.00002 -0.00003 -0.00001 2.02842 R3 2.48721 -0.00012 0.00004 -0.00016 -0.00012 2.48709 R4 2.03540 -0.00001 -0.00004 -0.00007 -0.00011 2.03529 R5 2.85149 -0.00008 -0.00002 -0.00029 -0.00031 2.85118 R6 2.04763 0.00011 -0.00014 -0.00008 -0.00022 2.04741 R7 2.05483 -0.00018 0.00018 -0.00006 0.00012 2.05495 R8 2.93162 0.00009 -0.00034 -0.00011 -0.00044 2.93118 R9 2.05495 -0.00015 0.00019 0.00004 0.00023 2.05518 R10 2.04760 0.00010 -0.00014 -0.00012 -0.00026 2.04733 R11 2.85208 -0.00018 -0.00015 -0.00081 -0.00096 2.85112 R12 2.03535 0.00003 -0.00012 -0.00006 -0.00018 2.03518 R13 2.48714 -0.00006 0.00003 -0.00009 -0.00006 2.48708 R14 2.03051 0.00004 -0.00002 0.00009 0.00007 2.03058 R15 2.02845 -0.00002 0.00001 -0.00005 -0.00005 2.02840 A1 2.03032 0.00001 -0.00002 0.00003 0.00000 2.03032 A2 2.12620 -0.00001 -0.00002 -0.00005 -0.00007 2.12613 A3 2.12666 0.00000 0.00005 0.00003 0.00008 2.12673 A4 2.08881 0.00005 0.00006 0.00034 0.00039 2.08920 A5 2.17834 -0.00003 0.00025 0.00019 0.00044 2.17878 A6 2.01598 -0.00002 -0.00029 -0.00057 -0.00087 2.01511 A7 1.92436 0.00004 -0.00026 -0.00005 -0.00031 1.92404 A8 1.91143 0.00000 0.00071 0.00052 0.00123 1.91266 A9 1.94559 -0.00009 -0.00029 -0.00069 -0.00099 1.94460 A10 1.87950 -0.00005 -0.00007 -0.00061 -0.00068 1.87882 A11 1.90402 -0.00001 0.00004 -0.00021 -0.00017 1.90385 A12 1.89754 0.00012 -0.00011 0.00106 0.00095 1.89849 A13 1.89814 0.00004 0.00000 0.00035 0.00034 1.89849 A14 1.90358 0.00010 -0.00007 -0.00021 -0.00028 1.90330 A15 1.94736 -0.00033 0.00001 -0.00158 -0.00157 1.94579 A16 1.87929 -0.00008 0.00018 -0.00033 -0.00015 1.87914 A17 1.90961 0.00024 0.00025 0.00244 0.00269 1.91230 A18 1.92442 0.00004 -0.00036 -0.00062 -0.00098 1.92344 A19 2.01589 -0.00005 -0.00015 -0.00019 -0.00036 2.01553 A20 2.17824 0.00006 0.00042 0.00083 0.00122 2.17946 A21 2.08901 -0.00001 -0.00026 -0.00065 -0.00093 2.08808 A22 2.12616 0.00001 0.00002 0.00013 0.00011 2.12627 A23 2.12670 -0.00001 0.00003 -0.00004 -0.00005 2.12666 A24 2.03030 0.00000 -0.00003 0.00002 -0.00004 2.03026 D1 3.14157 0.00009 -0.00035 0.00340 0.00305 -3.13856 D2 -0.01125 -0.00001 0.00095 -0.00174 -0.00080 -0.01205 D3 0.00406 -0.00003 0.00021 0.00002 0.00023 0.00429 D4 3.13442 -0.00012 0.00150 -0.00512 -0.00362 3.13080 D5 0.05230 0.00014 0.00282 0.02803 0.03086 0.08315 D6 2.11740 0.00011 0.00301 0.02757 0.03058 2.14798 D7 -2.06518 0.00020 0.00315 0.02880 0.03195 -2.03324 D8 -3.10011 0.00006 0.00408 0.02308 0.02716 -3.07295 D9 -1.03501 0.00002 0.00426 0.02263 0.02689 -1.00812 D10 1.06560 0.00011 0.00440 0.02385 0.02825 1.09385 D11 -0.97278 0.00001 0.00465 -0.00306 0.00159 -0.97119 D12 1.07221 -0.00002 0.00483 -0.00338 0.00145 1.07366 D13 -3.08077 -0.00011 0.00434 -0.00533 -0.00100 -3.08177 D14 -3.10205 0.00003 0.00515 -0.00240 0.00275 -3.09930 D15 -1.05706 0.00001 0.00533 -0.00272 0.00261 -1.05445 D16 1.07315 -0.00009 0.00483 -0.00467 0.00016 1.07330 D17 1.13597 0.00003 0.00527 -0.00215 0.00313 1.13909 D18 -3.10222 0.00000 0.00545 -0.00247 0.00298 -3.09924 D19 -0.97202 -0.00009 0.00496 -0.00442 0.00053 -0.97149 D20 1.03836 0.00019 0.00325 0.04044 0.04369 1.08205 D21 -2.09269 0.00020 0.00748 0.04195 0.04943 -2.04327 D22 -1.06292 0.00019 0.00308 0.03940 0.04248 -1.02045 D23 2.08921 0.00020 0.00731 0.04090 0.04821 2.13743 D24 -3.12668 0.00012 0.00292 0.03869 0.04161 -3.08507 D25 0.02545 0.00013 0.00715 0.04020 0.04735 0.07280 D26 -0.00587 -0.00018 0.00097 -0.00670 -0.00572 -0.01160 D27 3.12706 0.00036 -0.00334 0.00792 0.00457 3.13164 D28 -3.13651 -0.00018 0.00537 -0.00513 0.00023 -3.13628 D29 -0.00357 0.00037 0.00105 0.00948 0.01053 0.00695 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.095849 0.001800 NO RMS Displacement 0.030296 0.001200 NO Predicted change in Energy=-3.755640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.837306 -1.269089 -0.078163 2 1 0 -2.645310 -2.166254 -0.637534 3 1 0 -3.806239 -1.189963 0.376897 4 6 0 -1.934293 -0.319084 0.041051 5 1 0 -2.162109 0.565109 0.612273 6 6 0 -0.550143 -0.365684 -0.557591 7 1 0 -0.435517 -1.253361 -1.168114 8 1 0 -0.401943 0.498364 -1.200993 9 6 0 0.543221 -0.362257 0.542635 10 1 0 0.397208 0.507866 1.178513 11 1 0 0.425915 -1.244429 1.160514 12 6 0 1.928167 -0.324858 -0.054727 13 1 0 2.155591 0.548092 -0.643029 14 6 0 2.832697 -1.270971 0.082522 15 1 0 2.641606 -2.158536 0.657278 16 1 0 3.802267 -1.197876 -0.372171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074552 0.000000 3 H 1.073393 1.824821 0.000000 4 C 1.316113 2.092381 2.091747 0.000000 5 H 2.072891 3.042342 2.416370 1.077029 0.000000 6 C 2.505415 2.763723 3.486383 1.508779 2.198497 7 H 2.637580 2.449097 3.708483 2.140393 3.075342 8 H 3.211796 3.528508 4.114538 2.135180 2.527959 9 C 3.554672 3.848887 4.430617 2.528147 2.860711 10 H 3.898574 4.439128 4.603714 2.722786 2.621833 11 H 3.490492 3.676298 4.304434 2.771289 3.205131 12 C 4.858174 4.964585 5.815335 3.863652 4.238784 13 H 5.343242 5.515102 6.293211 4.236403 4.496510 14 C 5.672279 5.597194 6.645953 4.861276 5.347889 15 H 5.599149 5.443169 6.526213 4.970128 5.522314 16 H 6.646460 6.525291 7.645295 5.818174 6.296906 6 7 8 9 10 6 C 0.000000 7 H 1.083442 0.000000 8 H 1.087432 1.752354 0.000000 9 C 1.551114 2.163020 2.161999 0.000000 10 H 2.162087 3.049919 2.510136 1.087554 0.000000 11 H 2.162583 2.482872 3.049490 1.083403 1.752622 12 C 2.529143 2.772860 2.724157 1.508747 2.134981 13 H 2.857146 3.199185 2.618162 2.198698 2.532102 14 C 3.559901 3.499375 3.903953 2.505827 3.208903 15 H 3.857135 3.690541 4.446963 2.764594 3.524018 16 H 4.435132 4.312241 4.608639 3.486619 4.112007 11 12 13 14 15 11 H 0.000000 12 C 2.139902 0.000000 13 H 3.075333 1.076968 0.000000 14 C 2.637303 1.316109 2.072169 0.000000 15 H 2.449107 2.092444 3.041848 1.074538 0.000000 16 H 3.708240 2.091693 2.415224 1.073385 1.824765 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 2.834887 0.606834 -0.006390 2 1 0 2.657398 1.495535 -0.583771 3 1 0 3.791222 0.535467 0.475796 4 6 0 1.929711 -0.342385 0.102219 5 1 0 2.142678 -1.217902 0.692225 6 6 0 0.562219 -0.306114 -0.534227 7 1 0 0.463462 0.572446 -1.160507 8 1 0 0.432134 -1.179609 -1.168729 9 6 0 -0.560492 -0.294793 0.535981 10 1 0 -0.431058 -1.155395 1.188196 11 1 0 -0.460614 0.596417 1.143872 12 6 0 -1.928750 -0.342495 -0.097983 13 1 0 -2.139512 -1.224181 -0.679421 14 6 0 -2.837387 0.604464 0.000956 15 1 0 -2.662590 1.500524 0.567661 16 1 0 -3.794251 0.523630 -0.478660 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6435713 1.4120505 1.3712283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1967790448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692588453 A.U. after 10 cycles Convg = 0.6967D-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 0.000152649 -0.000075439 0.000162844 2 1 -0.000030622 0.000038501 -0.000115199 3 1 0.000033154 -0.000020964 0.000041863 4 6 -0.000094039 0.000253832 -0.000073066 5 1 -0.000125842 0.000044338 -0.000036177 6 6 -0.000235815 0.000066575 -0.000409556 7 1 0.000148973 -0.000114754 -0.000129359 8 1 -0.000109524 -0.000177576 0.000247648 9 6 0.000354271 0.000040988 0.000469055 10 1 0.000081233 -0.000248208 -0.000284334 11 1 -0.000167168 -0.000079544 0.000229158 12 6 0.000087329 0.000168583 -0.000284378 13 1 0.000105204 0.000223911 0.000156082 14 6 -0.000190418 -0.000128401 -0.000044871 15 1 0.000037676 0.000043418 0.000152029 16 1 -0.000047062 -0.000035259 -0.000081739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469055 RMS 0.000172831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000404587 RMS 0.000121343 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.89D-05 DEPred=-3.76D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0101D-01 Trust test= 1.30D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00282 0.00649 0.01722 0.01966 Eigenvalues --- 0.03198 0.03205 0.03577 0.04163 0.04364 Eigenvalues --- 0.04421 0.05443 0.05460 0.09118 0.09158 Eigenvalues --- 0.12758 0.12959 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16077 0.21894 0.21997 Eigenvalues --- 0.22065 0.22946 0.28099 0.31463 0.31529 Eigenvalues --- 0.35177 0.35257 0.35565 0.36210 0.36355 Eigenvalues --- 0.36640 0.36656 0.36799 0.36806 0.37057 Eigenvalues --- 0.62910 0.62974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99030149D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43817 -0.45330 0.01513 Iteration 1 RMS(Cart)= 0.02281376 RMS(Int)= 0.00020893 Iteration 2 RMS(Cart)= 0.00031959 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03061 0.00002 0.00002 0.00006 0.00008 2.03069 R2 2.02842 -0.00001 -0.00001 -0.00002 -0.00003 2.02839 R3 2.48709 -0.00007 -0.00006 -0.00007 -0.00013 2.48696 R4 2.03529 0.00004 -0.00005 0.00013 0.00009 2.03538 R5 2.85118 0.00006 -0.00013 0.00031 0.00018 2.85136 R6 2.04741 0.00018 -0.00008 0.00041 0.00033 2.04774 R7 2.05495 -0.00030 0.00004 -0.00078 -0.00075 2.05420 R8 2.93118 0.00040 -0.00016 0.00164 0.00148 2.93266 R9 2.05518 -0.00038 0.00008 -0.00108 -0.00100 2.05418 R10 2.04733 0.00021 -0.00010 0.00054 0.00044 2.04777 R11 2.85112 0.00004 -0.00041 0.00017 -0.00024 2.85088 R12 2.03518 0.00012 -0.00007 0.00032 0.00026 2.03543 R13 2.48708 -0.00005 -0.00003 -0.00006 -0.00009 2.48700 R14 2.03058 0.00004 0.00003 0.00011 0.00014 2.03072 R15 2.02840 -0.00001 -0.00002 -0.00002 -0.00004 2.02836 A1 2.03032 0.00001 0.00000 0.00005 0.00005 2.03037 A2 2.12613 -0.00001 -0.00003 -0.00010 -0.00013 2.12600 A3 2.12673 0.00000 0.00003 0.00005 0.00007 2.12680 A4 2.08920 0.00001 0.00017 -0.00019 -0.00003 2.08917 A5 2.17878 -0.00020 0.00017 -0.00102 -0.00086 2.17792 A6 2.01511 0.00020 -0.00035 0.00120 0.00085 2.01596 A7 1.92404 0.00010 -0.00011 0.00143 0.00132 1.92537 A8 1.91266 -0.00008 0.00047 -0.00051 -0.00004 1.91262 A9 1.94460 0.00002 -0.00040 -0.00012 -0.00052 1.94408 A10 1.87882 0.00002 -0.00029 0.00029 0.00000 1.87882 A11 1.90385 -0.00011 -0.00008 -0.00090 -0.00098 1.90288 A12 1.89849 0.00005 0.00043 -0.00020 0.00022 1.89871 A13 1.89849 0.00008 0.00015 -0.00008 0.00007 1.89855 A14 1.90330 -0.00004 -0.00011 -0.00035 -0.00047 1.90283 A15 1.94579 -0.00016 -0.00069 -0.00061 -0.00130 1.94449 A16 1.87914 -0.00004 -0.00008 -0.00006 -0.00015 1.87899 A17 1.91230 -0.00001 0.00115 -0.00123 -0.00007 1.91223 A18 1.92344 0.00018 -0.00039 0.00233 0.00193 1.92537 A19 2.01553 0.00015 -0.00014 0.00096 0.00082 2.01635 A20 2.17946 -0.00033 0.00050 -0.00182 -0.00132 2.17814 A21 2.08808 0.00018 -0.00038 0.00083 0.00045 2.08853 A22 2.12627 -0.00001 0.00005 -0.00007 -0.00002 2.12624 A23 2.12666 -0.00001 -0.00002 -0.00003 -0.00006 2.12660 A24 2.03026 0.00002 -0.00001 0.00011 0.00009 2.03034 D1 -3.13856 -0.00008 0.00137 -0.00444 -0.00307 3.14156 D2 -0.01205 -0.00013 -0.00044 -0.00573 -0.00617 -0.01822 D3 0.00429 -0.00003 0.00008 -0.00026 -0.00018 0.00411 D4 3.13080 -0.00007 -0.00173 -0.00155 -0.00328 3.12752 D5 0.08315 0.00003 0.01324 0.01001 0.02326 0.10641 D6 2.14798 0.00007 0.01311 0.01092 0.02403 2.17201 D7 -2.03324 0.00009 0.01369 0.01025 0.02394 -2.00929 D8 -3.07295 -0.00001 0.01150 0.00876 0.02026 -3.05269 D9 -1.00812 0.00002 0.01137 0.00967 0.02103 -0.98709 D10 1.09385 0.00005 0.01195 0.00900 0.02095 1.11480 D11 -0.97119 0.00001 0.00025 -0.00601 -0.00577 -0.97696 D12 1.07366 -0.00002 0.00017 -0.00633 -0.00617 1.06749 D13 -3.08177 0.00007 -0.00086 -0.00404 -0.00490 -3.08667 D14 -3.09930 -0.00006 0.00070 -0.00713 -0.00642 -3.10573 D15 -1.05445 -0.00009 0.00062 -0.00745 -0.00682 -1.06128 D16 1.07330 0.00000 -0.00040 -0.00516 -0.00556 1.06774 D17 1.13909 -0.00004 0.00086 -0.00685 -0.00600 1.13310 D18 -3.09924 -0.00007 0.00078 -0.00718 -0.00640 -3.10564 D19 -0.97149 0.00002 -0.00025 -0.00489 -0.00513 -0.97662 D20 1.08205 0.00009 0.01883 0.01340 0.03223 1.11427 D21 -2.04327 0.00006 0.02093 0.01489 0.03581 -2.00745 D22 -1.02045 0.00010 0.01831 0.01472 0.03303 -0.98742 D23 2.13743 0.00007 0.02041 0.01620 0.03661 2.17404 D24 -3.08507 0.00005 0.01795 0.01414 0.03209 -3.05298 D25 0.07280 0.00002 0.02005 0.01563 0.03568 0.10847 D26 -0.01160 -0.00012 -0.00260 -0.00320 -0.00580 -0.01740 D27 3.13164 -0.00007 0.00233 -0.00971 -0.00738 3.12426 D28 -3.13628 -0.00015 -0.00042 -0.00166 -0.00208 -3.13836 D29 0.00695 -0.00010 0.00451 -0.00817 -0.00366 0.00330 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.063832 0.001800 NO RMS Displacement 0.022789 0.001200 NO Predicted change in Energy=-1.341157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823904 -1.280080 -0.069916 2 1 0 -2.619437 -2.184906 -0.612353 3 1 0 -3.795030 -1.204399 0.380999 4 6 0 -1.933812 -0.316043 0.031780 5 1 0 -2.174866 0.576800 0.583881 6 6 0 -0.546287 -0.359633 -0.559464 7 1 0 -0.424414 -1.247863 -1.168083 8 1 0 -0.397067 0.503752 -1.202853 9 6 0 0.541157 -0.351828 0.547687 10 1 0 0.392759 0.521423 1.177793 11 1 0 0.418332 -1.230657 1.169649 12 6 0 1.928728 -0.318276 -0.043462 13 1 0 2.170988 0.565664 -0.609250 14 6 0 2.817452 -1.282148 0.071172 15 1 0 2.611539 -2.179894 0.624747 16 1 0 3.787676 -1.214843 -0.382967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074595 0.000000 3 H 1.073377 1.824872 0.000000 4 C 1.316044 2.092280 2.091712 0.000000 5 H 2.072849 3.042308 2.416353 1.077075 0.000000 6 C 2.504879 2.762674 3.486033 1.508872 2.199185 7 H 2.639046 2.450513 3.709798 2.141552 3.076176 8 H 3.217939 3.537866 4.119771 2.134939 2.521571 9 C 3.544957 3.833435 4.422350 2.528421 2.870617 10 H 3.892185 4.427432 4.599012 2.725367 2.636000 11 H 3.471463 3.648857 4.286616 2.768366 3.214763 12 C 4.849049 4.949116 5.807477 3.863274 4.246670 13 H 5.352252 5.523932 6.301356 4.247083 4.506677 14 C 5.643120 5.553552 6.620193 4.848652 5.351804 15 H 5.553041 5.375272 6.484992 4.948310 5.523650 16 H 6.619308 6.484191 7.621101 5.806486 6.300531 6 7 8 9 10 6 C 0.000000 7 H 1.083615 0.000000 8 H 1.087037 1.752173 0.000000 9 C 1.551895 2.163116 2.162561 0.000000 10 H 2.162435 3.049799 2.508308 1.087024 0.000000 11 H 2.163100 2.485057 3.049888 1.083635 1.752286 12 C 2.528570 2.768787 2.725663 1.508621 2.134423 13 H 2.870930 3.215165 2.636495 2.199237 2.521424 14 C 3.544500 3.470824 3.891749 2.504812 3.218170 15 H 3.832436 3.646907 4.426487 2.763014 3.539203 16 H 4.421060 4.284763 4.597592 3.485799 4.120200 11 12 13 14 15 11 H 0.000000 12 C 2.141349 0.000000 13 H 3.076208 1.077105 0.000000 14 C 2.639144 1.316063 2.072511 0.000000 15 H 2.451148 2.092452 3.042190 1.074613 0.000000 16 H 3.709898 2.091598 2.415593 1.073362 1.824858 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 -2.821649 0.617081 -0.003082 2 1 0 -2.630988 1.518472 0.549996 3 1 0 -3.780803 0.544638 -0.479436 4 6 0 -1.929547 -0.346756 -0.087609 5 1 0 -2.156529 -1.236088 -0.651222 6 6 0 -0.557777 -0.307468 0.539605 7 1 0 -0.451400 0.576964 1.156604 8 1 0 -0.425551 -1.174844 1.181341 9 6 0 0.557959 -0.309042 -0.539056 10 1 0 0.425627 -1.178350 -1.178128 11 1 0 0.451570 0.573634 -1.158595 12 6 0 1.929752 -0.346893 0.087592 13 1 0 2.156988 -1.234395 0.654037 14 6 0 2.821469 0.617223 0.001904 15 1 0 2.630256 1.518438 -0.551306 16 1 0 3.779590 0.546663 0.480582 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4215129 1.4219488 1.3774280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3020877288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692601392 A.U. after 13 cycles Convg = 0.1982D-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 -0.000053345 -0.000023959 -0.000104087 2 1 0.000013071 -0.000012736 0.000031778 3 1 0.000007939 -0.000022464 0.000031154 4 6 0.000077188 0.000135042 0.000067373 5 1 -0.000019251 -0.000038653 0.000012745 6 6 -0.000155336 0.000056124 -0.000323647 7 1 0.000016888 -0.000048919 0.000042992 8 1 0.000024028 -0.000050824 0.000083153 9 6 0.000142107 0.000134631 0.000446574 10 1 -0.000074161 -0.000067323 -0.000040679 11 1 -0.000020437 -0.000027304 -0.000040776 12 6 0.000039503 0.000026109 -0.000329498 13 1 -0.000006604 0.000017870 0.000088420 14 6 -0.000068205 -0.000162371 -0.000120618 15 1 0.000020818 0.000060565 0.000075559 16 1 0.000055795 0.000024211 0.000079557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446574 RMS 0.000114672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175375 RMS 0.000054615 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-05 DEPred=-1.34D-05 R= 9.65D-01 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0796D-01 Trust test= 9.65D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00208 0.00279 0.00649 0.01726 0.01996 Eigenvalues --- 0.03197 0.03214 0.03542 0.04171 0.04374 Eigenvalues --- 0.04628 0.05450 0.05466 0.09110 0.09163 Eigenvalues --- 0.12767 0.12935 0.15999 0.16000 0.16001 Eigenvalues --- 0.16007 0.16028 0.16048 0.21840 0.21997 Eigenvalues --- 0.22075 0.22544 0.27748 0.31492 0.31560 Eigenvalues --- 0.35178 0.35251 0.35568 0.35985 0.36356 Eigenvalues --- 0.36521 0.36656 0.36679 0.36806 0.36814 Eigenvalues --- 0.62911 0.63029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.42470161D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91204 0.17599 -0.15423 0.06620 Iteration 1 RMS(Cart)= 0.00077589 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R2 2.02839 0.00000 -0.00001 0.00002 0.00001 2.02840 R3 2.48696 0.00007 -0.00002 0.00013 0.00011 2.48707 R4 2.03538 -0.00002 0.00000 -0.00005 -0.00005 2.03533 R5 2.85136 -0.00001 -0.00004 0.00004 0.00000 2.85136 R6 2.04774 0.00002 0.00001 0.00005 0.00006 2.04779 R7 2.05420 -0.00009 0.00000 -0.00024 -0.00024 2.05396 R8 2.93266 0.00018 -0.00003 0.00063 0.00061 2.93326 R9 2.05418 -0.00007 0.00003 -0.00024 -0.00021 2.05397 R10 2.04777 0.00000 0.00000 0.00002 0.00002 2.04779 R11 2.85088 0.00012 0.00000 0.00035 0.00035 2.85123 R12 2.03543 -0.00003 0.00001 -0.00010 -0.00009 2.03535 R13 2.48700 0.00007 -0.00001 0.00011 0.00010 2.48710 R14 2.03072 -0.00002 0.00000 -0.00004 -0.00004 2.03068 R15 2.02836 0.00002 0.00000 0.00005 0.00005 2.02841 A1 2.03037 0.00000 0.00001 -0.00003 -0.00003 2.03035 A2 2.12600 -0.00001 0.00001 -0.00005 -0.00004 2.12596 A3 2.12680 0.00001 -0.00002 0.00009 0.00007 2.12688 A4 2.08917 0.00001 0.00001 -0.00004 -0.00003 2.08915 A5 2.17792 -0.00009 0.00001 -0.00039 -0.00038 2.17753 A6 2.01596 0.00008 -0.00003 0.00044 0.00041 2.01637 A7 1.92537 0.00001 -0.00003 0.00000 -0.00003 1.92533 A8 1.91262 0.00004 -0.00019 0.00066 0.00047 1.91310 A9 1.94408 -0.00003 0.00008 -0.00033 -0.00025 1.94383 A10 1.87882 0.00003 -0.00003 0.00050 0.00047 1.87929 A11 1.90288 -0.00002 0.00005 -0.00043 -0.00038 1.90250 A12 1.89871 -0.00003 0.00011 -0.00037 -0.00026 1.89845 A13 1.89855 -0.00001 0.00003 -0.00016 -0.00013 1.89842 A14 1.90283 0.00001 0.00005 -0.00045 -0.00041 1.90243 A15 1.94449 -0.00014 -0.00003 -0.00058 -0.00061 1.94388 A16 1.87899 -0.00001 -0.00008 0.00035 0.00027 1.87926 A17 1.91223 0.00011 0.00014 0.00076 0.00090 1.91313 A18 1.92537 0.00004 -0.00010 0.00010 0.00000 1.92537 A19 2.01635 0.00003 -0.00004 0.00013 0.00010 2.01645 A20 2.17814 -0.00012 0.00005 -0.00059 -0.00054 2.17760 A21 2.08853 0.00009 -0.00001 0.00047 0.00047 2.08901 A22 2.12624 -0.00004 0.00001 -0.00023 -0.00022 2.12602 A23 2.12660 0.00004 -0.00001 0.00024 0.00023 2.12683 A24 2.03034 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 3.14156 0.00004 0.00069 0.00014 0.00083 -3.14080 D2 -0.01822 0.00003 0.00007 0.00054 0.00061 -0.01761 D3 0.00411 -0.00003 -0.00005 -0.00051 -0.00057 0.00354 D4 3.12752 -0.00004 -0.00067 -0.00011 -0.00078 3.12673 D5 0.10641 -0.00003 -0.00053 -0.00028 -0.00081 0.10560 D6 2.17201 0.00003 -0.00070 0.00073 0.00003 2.17204 D7 -2.00929 0.00001 -0.00063 0.00049 -0.00014 -2.00943 D8 -3.05269 -0.00004 -0.00113 0.00010 -0.00102 -3.05371 D9 -0.98709 0.00002 -0.00130 0.00111 -0.00018 -0.98727 D10 1.11480 0.00000 -0.00123 0.00087 -0.00036 1.11444 D11 -0.97696 0.00001 -0.00133 0.00163 0.00030 -0.97666 D12 1.06749 0.00000 -0.00139 0.00171 0.00032 1.06781 D13 -3.08667 -0.00004 -0.00150 0.00115 -0.00035 -3.08702 D14 -3.10573 0.00003 -0.00138 0.00214 0.00076 -3.10497 D15 -1.06128 0.00002 -0.00144 0.00222 0.00078 -1.06050 D16 1.06774 -0.00002 -0.00155 0.00166 0.00011 1.06785 D17 1.13310 0.00002 -0.00144 0.00200 0.00056 1.13365 D18 -3.10564 0.00001 -0.00150 0.00208 0.00058 -3.10506 D19 -0.97662 -0.00002 -0.00161 0.00152 -0.00009 -0.97671 D20 1.11427 0.00003 -0.00037 0.00109 0.00072 1.11499 D21 -2.00745 -0.00003 -0.00198 0.00059 -0.00139 -2.00884 D22 -0.98742 0.00006 -0.00048 0.00115 0.00068 -0.98674 D23 2.17404 0.00000 -0.00209 0.00066 -0.00143 2.17261 D24 -3.05298 -0.00002 -0.00040 0.00020 -0.00021 -3.05319 D25 0.10847 -0.00008 -0.00201 -0.00030 -0.00231 0.10616 D26 -0.01740 -0.00005 -0.00041 0.00003 -0.00037 -0.01777 D27 3.12426 0.00011 0.00248 0.00015 0.00263 3.12689 D28 -3.13836 -0.00011 -0.00208 -0.00048 -0.00256 -3.14092 D29 0.00330 0.00005 0.00080 -0.00035 0.00045 0.00374 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002598 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-9.045651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823802 -1.279938 -0.070126 2 1 0 -2.618999 -2.184618 -0.612671 3 1 0 -3.794628 -1.205105 0.381593 4 6 0 -1.933868 -0.315719 0.031966 5 1 0 -2.174963 0.576628 0.584797 6 6 0 -0.546552 -0.359183 -0.559781 7 1 0 -0.424744 -1.247600 -1.168193 8 1 0 -0.396999 0.504232 -1.202840 9 6 0 0.541234 -0.351767 0.547485 10 1 0 0.392652 0.521078 1.177919 11 1 0 0.418295 -1.231090 1.168748 12 6 0 1.928563 -0.318569 -0.044725 13 1 0 2.170998 0.565562 -0.610053 14 6 0 2.817194 -1.282486 0.070865 15 1 0 2.611272 -2.179165 0.626122 16 1 0 3.788160 -1.215193 -0.381744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073384 1.824859 0.000000 4 C 1.316101 2.092306 2.091811 0.000000 5 H 2.072862 3.042298 2.416439 1.077048 0.000000 6 C 2.504679 2.762254 3.485938 1.508874 2.199437 7 H 2.638613 2.449768 3.709415 2.141551 3.076370 8 H 3.218024 3.537725 4.120212 2.135190 2.522310 9 C 3.544914 3.833064 4.422150 2.528476 2.870721 10 H 3.891896 4.426856 4.598604 2.725094 2.635817 11 H 3.471079 3.647989 4.285909 2.768185 3.214628 12 C 4.848696 4.948235 5.807118 3.863194 4.246953 13 H 5.352141 5.523366 6.301374 4.247208 4.507235 14 C 5.642758 5.552770 6.619571 4.848581 5.351828 15 H 5.552783 5.374976 6.484145 4.948105 5.523056 16 H 6.619618 6.484196 7.621119 5.807049 6.301084 6 7 8 9 10 6 C 0.000000 7 H 1.083646 0.000000 8 H 1.086911 1.752395 0.000000 9 C 1.552215 2.163142 2.162557 0.000000 10 H 2.162537 3.049689 2.508356 1.086914 0.000000 11 H 2.163092 2.484408 3.049668 1.083646 1.752379 12 C 2.528464 2.768273 2.725156 1.508807 2.135156 13 H 2.871021 3.215114 2.636241 2.199436 2.522169 14 C 3.544713 3.470828 3.891750 2.504675 3.218200 15 H 3.832826 3.647571 4.426671 2.762358 3.538088 16 H 4.422011 4.285804 4.598497 3.485900 4.120274 11 12 13 14 15 11 H 0.000000 12 C 2.141523 0.000000 13 H 3.076370 1.077060 0.000000 14 C 2.638693 1.316115 2.072800 0.000000 15 H 2.449987 2.092353 3.042285 1.074592 0.000000 16 H 3.709483 2.091797 2.416284 1.073387 1.824856 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 -2.821432 0.617224 -0.002438 2 1 0 -2.630316 1.518054 0.551390 3 1 0 -3.780308 0.546061 -0.479560 4 6 0 -1.929568 -0.346808 -0.088127 5 1 0 -2.156693 -1.235215 -0.653089 6 6 0 -0.557968 -0.308220 0.539507 7 1 0 -0.451527 0.575948 1.156925 8 1 0 -0.425427 -1.176097 1.180287 9 6 0 0.558030 -0.308726 -0.539345 10 1 0 0.425398 -1.177156 -1.179362 11 1 0 0.451538 0.574893 -1.157541 12 6 0 1.929599 -0.346800 0.088227 13 1 0 2.156987 -1.234917 0.653559 14 6 0 2.821324 0.617350 0.002205 15 1 0 2.630181 1.517924 -0.552031 16 1 0 3.780257 0.546385 0.479249 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4180108 1.4220396 1.3775201 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2991645366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602321 A.U. after 8 cycles Convg = 0.4347D-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 0.000004329 -0.000016710 0.000013222 2 1 -0.000002952 0.000005262 -0.000008098 3 1 -0.000000083 -0.000001856 -0.000000094 4 6 0.000011630 0.000034310 -0.000016576 5 1 -0.000003327 -0.000011226 0.000000143 6 6 -0.000081623 -0.000003922 -0.000096723 7 1 0.000000796 0.000005744 0.000019595 8 1 -0.000004478 -0.000007573 0.000015895 9 6 0.000046078 -0.000011552 0.000109744 10 1 0.000008008 -0.000008769 -0.000017748 11 1 0.000005738 0.000003205 -0.000018406 12 6 0.000039236 0.000027323 -0.000011653 13 1 -0.000010157 -0.000012776 0.000005429 14 6 -0.000004307 0.000002556 0.000010541 15 1 -0.000003902 0.000004739 0.000002547 16 1 -0.000004986 -0.000008754 -0.000007819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109744 RMS 0.000027870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104855 RMS 0.000015411 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.29D-07 DEPred=-9.05D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.82D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00216 0.00280 0.00649 0.01734 0.02044 Eigenvalues --- 0.03195 0.03229 0.03463 0.04178 0.04390 Eigenvalues --- 0.05046 0.05426 0.05534 0.09087 0.09179 Eigenvalues --- 0.12761 0.13003 0.15794 0.16000 0.16001 Eigenvalues --- 0.16001 0.16007 0.16044 0.20891 0.21997 Eigenvalues --- 0.22028 0.22368 0.26454 0.31420 0.31553 Eigenvalues --- 0.35178 0.35219 0.35524 0.35592 0.36355 Eigenvalues --- 0.36524 0.36656 0.36681 0.36807 0.36822 Eigenvalues --- 0.62916 0.63131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.60193037D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08703 -0.05728 -0.05986 0.03094 -0.00082 Iteration 1 RMS(Cart)= 0.00061873 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R4 2.03533 -0.00001 0.00000 -0.00003 -0.00003 2.03530 R5 2.85136 -0.00001 0.00001 -0.00006 -0.00005 2.85131 R6 2.04779 -0.00002 0.00002 -0.00007 -0.00005 2.04774 R7 2.05396 -0.00002 -0.00005 -0.00001 -0.00006 2.05391 R8 2.93326 0.00010 0.00011 0.00033 0.00044 2.93370 R9 2.05397 -0.00002 -0.00005 0.00000 -0.00006 2.05391 R10 2.04779 -0.00001 0.00002 -0.00007 -0.00005 2.04775 R11 2.85123 0.00002 0.00005 0.00002 0.00007 2.85131 R12 2.03535 -0.00002 0.00000 -0.00006 -0.00006 2.03529 R13 2.48710 -0.00001 0.00001 -0.00001 -0.00001 2.48709 R14 2.03068 0.00000 0.00000 -0.00001 -0.00001 2.03068 R15 2.02841 0.00000 0.00000 -0.00001 0.00000 2.02840 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12596 0.00000 -0.00001 -0.00001 -0.00002 2.12594 A3 2.12688 0.00000 0.00001 0.00002 0.00002 2.12690 A4 2.08915 0.00000 -0.00001 0.00001 -0.00001 2.08914 A5 2.17753 -0.00002 -0.00007 -0.00003 -0.00010 2.17743 A6 2.01637 0.00002 0.00009 0.00002 0.00011 2.01648 A7 1.92533 0.00000 0.00004 -0.00011 -0.00006 1.92527 A8 1.91310 0.00000 0.00001 0.00004 0.00004 1.91314 A9 1.94383 0.00001 -0.00001 0.00002 0.00001 1.94384 A10 1.87929 0.00001 0.00006 0.00008 0.00014 1.87942 A11 1.90250 -0.00001 -0.00006 -0.00006 -0.00011 1.90238 A12 1.89845 0.00000 -0.00005 0.00003 -0.00001 1.89844 A13 1.89842 0.00000 -0.00002 0.00002 0.00000 1.89842 A14 1.90243 0.00000 -0.00004 0.00000 -0.00004 1.90239 A15 1.94388 0.00000 -0.00004 -0.00001 -0.00005 1.94383 A16 1.87926 0.00001 0.00002 0.00013 0.00015 1.87941 A17 1.91313 0.00000 0.00000 0.00005 0.00005 1.91318 A18 1.92537 -0.00001 0.00009 -0.00019 -0.00010 1.92527 A19 2.01645 0.00001 0.00004 -0.00001 0.00003 2.01648 A20 2.17760 -0.00003 -0.00012 -0.00004 -0.00017 2.17743 A21 2.08901 0.00002 0.00008 0.00005 0.00013 2.08914 A22 2.12602 -0.00001 -0.00002 -0.00006 -0.00008 2.12594 A23 2.12683 0.00001 0.00002 0.00006 0.00008 2.12690 A24 2.03034 0.00000 0.00000 0.00000 0.00001 2.03034 D1 -3.14080 -0.00001 -0.00011 0.00009 -0.00002 -3.14082 D2 -0.01761 -0.00001 -0.00010 -0.00028 -0.00038 -0.01799 D3 0.00354 0.00000 -0.00006 0.00018 0.00012 0.00367 D4 3.12673 0.00000 -0.00005 -0.00018 -0.00023 3.12650 D5 0.10560 0.00000 -0.00029 0.00009 -0.00020 0.10540 D6 2.17204 0.00000 -0.00019 0.00014 -0.00004 2.17199 D7 -2.00943 0.00000 -0.00025 0.00022 -0.00002 -2.00946 D8 -3.05371 -0.00001 -0.00028 -0.00026 -0.00054 -3.05425 D9 -0.98727 0.00000 -0.00018 -0.00021 -0.00039 -0.98766 D10 1.11444 0.00000 -0.00024 -0.00013 -0.00037 1.11408 D11 -0.97666 -0.00001 -0.00017 -0.00043 -0.00060 -0.97726 D12 1.06781 0.00000 -0.00017 -0.00027 -0.00044 1.06737 D13 -3.08702 0.00000 -0.00012 -0.00051 -0.00063 -3.08765 D14 -3.10497 0.00000 -0.00018 -0.00028 -0.00046 -3.10543 D15 -1.06050 0.00001 -0.00019 -0.00011 -0.00030 -1.06080 D16 1.06785 0.00000 -0.00014 -0.00035 -0.00048 1.06737 D17 1.13365 -0.00001 -0.00020 -0.00035 -0.00055 1.13311 D18 -3.10506 0.00000 -0.00020 -0.00019 -0.00039 -3.10545 D19 -0.97671 0.00000 -0.00015 -0.00042 -0.00058 -0.97729 D20 1.11499 0.00000 -0.00028 -0.00033 -0.00061 1.11438 D21 -2.00884 0.00000 -0.00050 0.00009 -0.00041 -2.00925 D22 -0.98674 0.00000 -0.00022 -0.00039 -0.00061 -0.98735 D23 2.17261 0.00000 -0.00045 0.00004 -0.00041 2.17220 D24 -3.05319 -0.00001 -0.00030 -0.00046 -0.00076 -3.05395 D25 0.10616 0.00000 -0.00053 -0.00003 -0.00056 0.10560 D26 -0.01777 -0.00001 -0.00003 -0.00024 -0.00027 -0.01804 D27 3.12689 -0.00001 -0.00015 -0.00014 -0.00029 3.12660 D28 -3.14092 0.00000 -0.00026 0.00021 -0.00005 -3.14097 D29 0.00374 -0.00001 -0.00038 0.00030 -0.00008 0.00366 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001874 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-5.077081D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823624 -1.280186 -0.070290 2 1 0 -2.618706 -2.184461 -0.613464 3 1 0 -3.794373 -1.205902 0.381686 4 6 0 -1.933949 -0.315743 0.032091 5 1 0 -2.175147 0.576182 0.585528 6 6 0 -0.546709 -0.358741 -0.559807 7 1 0 -0.424788 -1.247038 -1.168326 8 1 0 -0.397370 0.504849 -1.202630 9 6 0 0.541369 -0.351432 0.547499 10 1 0 0.393058 0.521498 1.177827 11 1 0 0.418375 -1.230727 1.168746 12 6 0 1.928644 -0.318652 -0.044962 13 1 0 2.171017 0.565045 -0.610941 14 6 0 2.817071 -1.282694 0.071105 15 1 0 2.611007 -2.178868 0.627113 16 1 0 3.787937 -1.216062 -0.381816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073384 1.824854 0.000000 4 C 1.316113 2.092305 2.091836 0.000000 5 H 2.072854 3.042281 2.416457 1.077032 0.000000 6 C 2.504601 2.762119 3.485887 1.508849 2.199473 7 H 2.638407 2.449471 3.709222 2.141466 3.076343 8 H 3.217958 3.537490 4.120237 2.135178 2.522516 9 C 3.545056 3.833262 4.422247 2.528658 2.870779 10 H 3.892417 4.427376 4.599166 2.725554 2.636188 11 H 3.471054 3.648252 4.285712 2.768141 3.214253 12 C 4.848632 4.948012 5.807078 3.863362 4.247275 13 H 5.351973 5.522792 6.301383 4.247354 4.507860 14 C 5.642467 5.552431 6.619180 4.848577 5.351849 15 H 5.552406 5.374845 6.483501 4.947919 5.522617 16 H 6.619206 6.483558 7.620660 5.807053 6.301290 6 7 8 9 10 6 C 0.000000 7 H 1.083620 0.000000 8 H 1.086882 1.752437 0.000000 9 C 1.552447 2.163244 2.162730 0.000000 10 H 2.162719 3.049758 2.508313 1.086884 0.000000 11 H 2.163248 2.484572 3.049769 1.083621 1.752431 12 C 2.528645 2.768120 2.725562 1.508846 2.135202 13 H 2.870893 3.214424 2.636348 2.199469 2.522443 14 C 3.544962 3.470895 3.892344 2.504600 3.218039 15 H 3.833121 3.648008 4.427260 2.762112 3.537592 16 H 4.422198 4.285629 4.599138 3.485888 4.120291 11 12 13 14 15 11 H 0.000000 12 C 2.141467 0.000000 13 H 3.076334 1.077031 0.000000 14 C 2.638420 1.316112 2.072851 0.000000 15 H 2.449484 2.092298 3.042274 1.074587 0.000000 16 H 3.709232 2.091838 2.416459 1.073386 1.824855 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 -2.821257 0.617513 -0.002239 2 1 0 -2.630053 1.517831 0.552386 3 1 0 -3.780036 0.546993 -0.479652 4 6 0 -1.929648 -0.346732 -0.088376 5 1 0 -2.156851 -1.234607 -0.654111 6 6 0 -0.558147 -0.308733 0.539448 7 1 0 -0.451606 0.575200 1.157139 8 1 0 -0.425836 -1.176900 1.179833 9 6 0 0.558174 -0.308943 -0.539403 10 1 0 0.425824 -1.177341 -1.179470 11 1 0 0.451650 0.574761 -1.157429 12 6 0 1.929665 -0.346724 0.088452 13 1 0 2.156954 -1.234515 0.654281 14 6 0 2.821208 0.617565 0.002150 15 1 0 2.629963 1.517742 -0.552687 16 1 0 3.780019 0.547166 0.479520 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4131465 1.4220744 1.3775296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2958496863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602371 A.U. after 8 cycles Convg = 0.2711D-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 0.000000467 0.000001591 0.000001183 2 1 -0.000000020 -0.000000259 -0.000000828 3 1 -0.000000330 0.000001379 -0.000002351 4 6 0.000009600 -0.000005413 0.000015600 5 1 -0.000003442 0.000002594 -0.000002649 6 6 -0.000011405 -0.000001971 -0.000012241 7 1 0.000006351 -0.000000074 0.000001444 8 1 0.000007216 0.000001473 0.000003212 9 6 0.000004707 -0.000003759 0.000011393 10 1 -0.000002085 0.000001080 -0.000004640 11 1 -0.000006622 -0.000000795 -0.000003457 12 6 -0.000005687 0.000002019 -0.000007326 13 1 0.000001494 0.000000810 -0.000003085 14 6 0.000003531 0.000005798 0.000007704 15 1 -0.000001406 -0.000004011 -0.000002971 16 1 -0.000002370 -0.000000462 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015600 RMS 0.000005174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010281 RMS 0.000003231 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 1 2 3 4 5 6 7 DE= -4.96D-08 DEPred=-5.08D-08 R= 9.77D-01 Trust test= 9.77D-01 RLast= 2.37D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00214 0.00282 0.00647 0.01828 0.02043 Eigenvalues --- 0.03201 0.03218 0.03541 0.04182 0.04385 Eigenvalues --- 0.05104 0.05263 0.05487 0.08619 0.09178 Eigenvalues --- 0.12807 0.13040 0.15769 0.16000 0.16001 Eigenvalues --- 0.16002 0.16008 0.16090 0.20084 0.21997 Eigenvalues --- 0.22144 0.22643 0.28031 0.31393 0.31565 Eigenvalues --- 0.35116 0.35191 0.35567 0.35604 0.36356 Eigenvalues --- 0.36542 0.36656 0.36711 0.36807 0.36837 Eigenvalues --- 0.62922 0.63163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.02298995D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87293 0.14527 -0.01158 -0.01421 0.00758 Iteration 1 RMS(Cart)= 0.00004545 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85131 0.00000 0.00001 -0.00002 -0.00001 2.85130 R6 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R7 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R8 2.93370 -0.00001 -0.00003 0.00003 0.00000 2.93370 R9 2.05391 0.00000 0.00000 0.00000 -0.00001 2.05391 R10 2.04775 0.00000 0.00001 -0.00001 0.00000 2.04774 R11 2.85131 0.00000 0.00000 0.00000 0.00000 2.85131 R12 2.03529 0.00000 0.00001 0.00000 0.00000 2.03530 R13 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02840 0.00000 0.00000 -0.00001 0.00000 2.02840 A1 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A2 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A3 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A4 2.08914 0.00000 0.00000 -0.00001 -0.00001 2.08913 A5 2.17743 0.00000 0.00000 0.00000 -0.00001 2.17742 A6 2.01648 0.00000 0.00001 0.00001 0.00002 2.01649 A7 1.92527 0.00001 0.00002 0.00004 0.00006 1.92533 A8 1.91314 0.00001 -0.00001 0.00005 0.00004 1.91318 A9 1.94384 -0.00001 0.00000 -0.00004 -0.00004 1.94380 A10 1.87942 0.00000 0.00000 0.00003 0.00002 1.87945 A11 1.90238 0.00000 0.00000 -0.00003 -0.00003 1.90235 A12 1.89844 0.00000 -0.00001 -0.00004 -0.00005 1.89839 A13 1.89842 0.00000 0.00000 -0.00003 -0.00003 1.89839 A14 1.90239 0.00000 0.00000 -0.00003 -0.00003 1.90236 A15 1.94383 -0.00001 0.00000 -0.00004 -0.00004 1.94379 A16 1.87941 0.00000 -0.00001 0.00005 0.00004 1.87945 A17 1.91318 0.00000 -0.00001 0.00002 0.00001 1.91319 A18 1.92527 0.00001 0.00003 0.00002 0.00005 1.92533 A19 2.01648 0.00000 0.00001 0.00001 0.00001 2.01649 A20 2.17743 0.00000 -0.00001 -0.00001 -0.00002 2.17742 A21 2.08914 0.00000 0.00000 0.00000 0.00000 2.08914 A22 2.12594 0.00000 0.00001 0.00000 0.00000 2.12594 A23 2.12690 0.00000 -0.00001 0.00000 0.00000 2.12690 A24 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 D1 -3.14082 0.00000 -0.00003 -0.00007 -0.00010 -3.14092 D2 -0.01799 0.00000 0.00002 0.00003 0.00006 -0.01793 D3 0.00367 0.00000 -0.00003 0.00000 -0.00003 0.00364 D4 3.12650 0.00000 0.00002 0.00011 0.00013 3.12663 D5 0.10540 -0.00001 -0.00007 -0.00002 -0.00009 0.10531 D6 2.17199 0.00000 -0.00007 0.00007 0.00000 2.17199 D7 -2.00946 0.00000 -0.00008 0.00002 -0.00006 -2.00952 D8 -3.05425 0.00000 -0.00002 0.00008 0.00006 -3.05420 D9 -0.98766 0.00001 -0.00002 0.00017 0.00015 -0.98751 D10 1.11408 0.00000 -0.00004 0.00012 0.00009 1.11416 D11 -0.97726 0.00000 0.00003 -0.00006 -0.00003 -0.97729 D12 1.06737 0.00000 0.00001 -0.00003 -0.00002 1.06735 D13 -3.08765 0.00000 0.00005 -0.00004 0.00000 -3.08765 D14 -3.10543 0.00000 0.00001 -0.00006 -0.00005 -3.10548 D15 -1.06080 0.00000 -0.00001 -0.00003 -0.00004 -1.06084 D16 1.06737 0.00000 0.00003 -0.00004 -0.00002 1.06735 D17 1.13311 0.00000 0.00002 -0.00005 -0.00004 1.13307 D18 -3.10545 0.00000 0.00000 -0.00002 -0.00003 -3.10547 D19 -0.97729 0.00000 0.00003 -0.00004 0.00000 -0.97729 D20 1.11438 0.00000 -0.00003 -0.00004 -0.00007 1.11431 D21 -2.00925 0.00000 -0.00011 0.00001 -0.00010 -2.00935 D22 -0.98735 0.00000 -0.00001 0.00000 -0.00001 -0.98736 D23 2.17220 0.00000 -0.00010 0.00006 -0.00004 2.17216 D24 -3.05395 0.00000 -0.00001 -0.00009 -0.00010 -3.05405 D25 0.10560 0.00000 -0.00009 -0.00003 -0.00013 0.10547 D26 -0.01804 0.00000 0.00003 0.00006 0.00009 -0.01795 D27 3.12660 0.00000 0.00000 -0.00001 -0.00001 3.12659 D28 -3.14097 0.00000 -0.00006 0.00011 0.00006 -3.14092 D29 0.00366 0.00000 -0.00009 0.00005 -0.00004 0.00363 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.504104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3299 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8076 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8623 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7576 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5357 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3098 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.615 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3739 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9985 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7724 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7715 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9988 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3732 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6821 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6169 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.31 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5357 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7577 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6987 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8071 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8626 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3301 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9559 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0307 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2101 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1353 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0388 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4461 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1334 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.9959 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5886 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.832 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -55.9929 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 61.1557 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9095 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9278 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -60.7791 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1556 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.9222 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9291 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9943 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8492 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1217 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.571 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.458 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.9787 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0504 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0336 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.141 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9646 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.21 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823624 -1.280186 -0.070290 2 1 0 -2.618706 -2.184461 -0.613464 3 1 0 -3.794373 -1.205902 0.381686 4 6 0 -1.933949 -0.315743 0.032091 5 1 0 -2.175147 0.576182 0.585528 6 6 0 -0.546709 -0.358741 -0.559807 7 1 0 -0.424788 -1.247038 -1.168326 8 1 0 -0.397370 0.504849 -1.202630 9 6 0 0.541369 -0.351432 0.547499 10 1 0 0.393058 0.521498 1.177827 11 1 0 0.418375 -1.230727 1.168746 12 6 0 1.928644 -0.318652 -0.044962 13 1 0 2.171017 0.565045 -0.610941 14 6 0 2.817071 -1.282694 0.071105 15 1 0 2.611007 -2.178868 0.627113 16 1 0 3.787937 -1.216062 -0.381816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073384 1.824854 0.000000 4 C 1.316113 2.092305 2.091836 0.000000 5 H 2.072854 3.042281 2.416457 1.077032 0.000000 6 C 2.504601 2.762119 3.485887 1.508849 2.199473 7 H 2.638407 2.449471 3.709222 2.141466 3.076343 8 H 3.217958 3.537490 4.120237 2.135178 2.522516 9 C 3.545056 3.833262 4.422247 2.528658 2.870779 10 H 3.892417 4.427376 4.599166 2.725554 2.636188 11 H 3.471054 3.648252 4.285712 2.768141 3.214253 12 C 4.848632 4.948012 5.807078 3.863362 4.247275 13 H 5.351973 5.522792 6.301383 4.247354 4.507860 14 C 5.642467 5.552431 6.619180 4.848577 5.351849 15 H 5.552406 5.374845 6.483501 4.947919 5.522617 16 H 6.619206 6.483558 7.620660 5.807053 6.301290 6 7 8 9 10 6 C 0.000000 7 H 1.083620 0.000000 8 H 1.086882 1.752437 0.000000 9 C 1.552447 2.163244 2.162730 0.000000 10 H 2.162719 3.049758 2.508313 1.086884 0.000000 11 H 2.163248 2.484572 3.049769 1.083621 1.752431 12 C 2.528645 2.768120 2.725562 1.508846 2.135202 13 H 2.870893 3.214424 2.636348 2.199469 2.522443 14 C 3.544962 3.470895 3.892344 2.504600 3.218039 15 H 3.833121 3.648008 4.427260 2.762112 3.537592 16 H 4.422198 4.285629 4.599138 3.485888 4.120291 11 12 13 14 15 11 H 0.000000 12 C 2.141467 0.000000 13 H 3.076334 1.077031 0.000000 14 C 2.638420 1.316112 2.072851 0.000000 15 H 2.449484 2.092298 3.042274 1.074587 0.000000 16 H 3.709232 2.091838 2.416459 1.073386 1.824855 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 -2.821257 0.617513 -0.002239 2 1 0 -2.630053 1.517831 0.552386 3 1 0 -3.780036 0.546993 -0.479652 4 6 0 -1.929648 -0.346732 -0.088376 5 1 0 -2.156851 -1.234607 -0.654111 6 6 0 -0.558147 -0.308733 0.539448 7 1 0 -0.451606 0.575200 1.157139 8 1 0 -0.425836 -1.176900 1.179833 9 6 0 0.558174 -0.308943 -0.539403 10 1 0 0.425824 -1.177341 -1.179470 11 1 0 0.451650 0.574761 -1.157429 12 6 0 1.929665 -0.346724 0.088452 13 1 0 2.156954 -1.234515 0.654281 14 6 0 2.821208 0.617565 0.002150 15 1 0 2.629963 1.517742 -0.552687 16 1 0 3.780019 0.547166 0.479520 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4131465 1.4220744 1.3775296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51609 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43975 0.51375 0.52701 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99923 1.01454 1.02001 Alpha virt. eigenvalues -- 1.08621 1.10571 1.12084 1.12152 1.12706 Alpha virt. eigenvalues -- 1.16558 1.19381 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41124 1.41350 Alpha virt. eigenvalues -- 1.45482 1.47144 1.62023 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73434 1.79837 1.99835 2.14841 2.23389 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194360 0.399768 0.396081 0.545293 -0.040750 -0.079764 2 H 0.399768 0.468202 -0.021614 -0.054733 0.002314 -0.001869 3 H 0.396081 -0.021614 0.466461 -0.051325 -0.002133 0.002631 4 C 0.545293 -0.054733 -0.051325 5.269479 0.397884 0.272574 5 H -0.040750 0.002314 -0.002133 0.397884 0.460078 -0.040297 6 C -0.079764 -0.001869 0.002631 0.272574 -0.040297 5.464838 7 H 0.001736 0.002200 0.000057 -0.047382 0.002134 0.389214 8 H 0.000966 0.000058 -0.000062 -0.048108 -0.000488 0.385495 9 C 0.000819 0.000055 -0.000068 -0.081841 -0.000070 0.233699 10 H 0.000192 0.000004 0.000000 0.000340 0.001577 -0.050085 11 H 0.000843 0.000054 -0.000009 0.000414 0.000191 -0.042662 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081847 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001736 0.000966 0.000819 0.000192 0.000843 -0.000035 2 H 0.002200 0.000058 0.000055 0.000004 0.000054 -0.000002 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 C -0.047382 -0.048108 -0.081841 0.000340 0.000414 0.004569 5 H 0.002134 -0.000488 -0.000070 0.001577 0.000191 -0.000063 6 C 0.389214 0.385495 0.233699 -0.050085 -0.042662 -0.081847 7 H 0.488040 -0.022516 -0.042662 0.003074 -0.001120 0.000413 8 H -0.022516 0.512173 -0.050083 -0.000965 0.003074 0.000340 9 C -0.042662 -0.050083 5.464834 0.385496 0.389215 0.272580 10 H 0.003074 -0.000965 0.385496 0.512173 -0.022517 -0.048102 11 H -0.001120 0.003074 0.389215 -0.022517 0.488042 -0.047382 12 C 0.000413 0.000340 0.272580 -0.048102 -0.047382 5.269477 13 H 0.000191 0.001576 -0.040297 -0.000489 0.002134 0.397885 14 C 0.000843 0.000192 -0.079766 0.000966 0.001736 0.545290 15 H 0.000055 0.000004 -0.001869 0.000057 0.002200 -0.054734 16 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051324 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000069 0.000819 0.000055 -0.000068 7 H 0.000191 0.000843 0.000055 -0.000009 8 H 0.001576 0.000192 0.000004 0.000000 9 C -0.040297 -0.079766 -0.001869 0.002631 10 H -0.000489 0.000966 0.000057 -0.000062 11 H 0.002134 0.001736 0.002200 0.000057 12 C 0.397885 0.545290 -0.054734 -0.051324 13 H 0.460075 -0.040750 0.002314 -0.002133 14 C -0.040750 5.194363 0.399769 0.396081 15 H 0.002314 0.399769 0.468202 -0.021613 16 H -0.002133 0.396081 -0.021613 0.466459 Mulliken atomic charges: 1 1 C -0.419509 2 H 0.205563 3 H 0.209980 4 C -0.207064 5 H 0.219620 6 C -0.452664 7 H 0.225732 8 H 0.218346 9 C -0.452672 10 H 0.218342 11 H 0.225732 12 C -0.207066 13 H 0.219622 14 C -0.419508 15 H 0.205564 16 H 0.209981 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003966 4 C 0.012556 6 C -0.008586 9 C -0.008598 12 C 0.012557 14 C -0.003963 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1937 YY= -37.1306 ZZ= -40.7047 XY= 0.0000 XZ= 1.8699 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1841 YY= 1.8791 ZZ= -1.6950 XY= 0.0000 XZ= 1.8699 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0818 ZZZ= -0.0002 XYY= -0.0007 XXY= 4.8078 XXZ= -0.0012 XZZ= 0.0008 YZZ= -0.7236 YYZ= -0.0003 XYZ= -5.0209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2809 YYYY= -120.6598 ZZZZ= -94.9171 XXXY= 0.0025 XXXZ= 41.5831 YYYX= -0.0018 YYYZ= 0.0003 ZZZX= 1.2347 ZZZY= -0.0019 XXYY= -185.2444 XXZZ= -198.7015 YYZZ= -33.6486 XXYZ= -0.0019 YYXZ= -1.9396 ZZXY= 0.0007 N-N= 2.132958496863D+02 E-N=-9.647722967583D+02 KE= 2.312828248008D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt rhf/ 3-21g geom=connectivity||react_anti_1||0,1|C,-2.8236236972,-1.28018627 96,-0.0702903993|H,-2.6187058463,-2.1844605711,-0.6134636897|H,-3.7943 725336,-1.205902224,0.3816860363|C,-1.933948547,-0.3157432821,0.032091 4937|H,-2.175147067,0.5761818977,0.5855276443|C,-0.5467094391,-0.35874 06983,-0.5598066736|H,-0.4247883883,-1.2470375023,-1.1683261859|H,-0.3 973699657,0.5048491006,-1.2026304152|C,0.5413686125,-0.3514319799,0.54 74986743|H,0.3930584979,0.5214977061,1.1778269683|H,0.4183751551,-1.23 07266048,1.168746318|C,1.9286437366,-0.3186515667,-0.0449622888|H,2.17 10165703,0.5650447749,-0.6109405672|C,2.8170710466,-1.2826937734,0.071 1047265|H,2.6110067175,-2.178868361,0.627113422|H,3.7879367878,-1.2160 623662,-0.3818155038||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69260 24|RMSD=2.711e-009|RMSF=5.174e-006|Dipole=0.0000842,0.0795224,-0.00051 17|Quadrupole=-0.0657965,1.3969243,-1.3311278,-0.0086283,-1.359336,-0. 0185498|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 14:40:36 2012.