Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/21795/Gau-26292.inp -scrdir=/home/scan-user-1/run/21795/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 26293. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 13-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3261444.cx1/rwf ------------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) freq hf/3-21g geom=connectivity ------------------------------------------------------------------- 1/10=4,11=1,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; ------------------------ Chair_TS_Opt&freq_freeze ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.87273 0.04629 -1.4684 H 1.14655 -0.98068 -1.62248 H 1.62777 0.78944 -1.6339 C -0.41097 0.39487 -1.0701 H -0.62788 1.43916 -0.9313 C -1.43303 -0.51625 -0.83924 H -1.27441 -1.57132 -0.96193 H -2.40907 -0.19544 -0.53237 C -0.63255 -1.394 1.01089 H -0.92266 -0.36311 1.09142 H -1.38013 -2.1353 1.21425 C 0.66206 -1.74976 0.6567 H 0.89525 -2.79774 0.59171 C 1.67538 -0.84138 0.3809 H 1.50056 0.21712 0.4299 H 2.66052 -1.1678 0.11129 The following ModRedundant input section has been read: B 6 9 2.2000 F B 1 14 2.2000 F Iteration 1 RMS(Cart)= 0.00078041 RMS(Int)= 0.00050321 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00050321 Iteration 1 RMS(Cart)= 0.00034949 RMS(Int)= 0.00022795 Iteration 2 RMS(Cart)= 0.00015953 RMS(Int)= 0.00025462 Iteration 3 RMS(Cart)= 0.00007288 RMS(Int)= 0.00028146 Iteration 4 RMS(Cart)= 0.00003325 RMS(Int)= 0.00029587 Iteration 5 RMS(Cart)= 0.00001516 RMS(Int)= 0.00030282 Iteration 6 RMS(Cart)= 0.00000691 RMS(Int)= 0.00030606 Iteration 7 RMS(Cart)= 0.00000315 RMS(Int)= 0.00030755 Iteration 8 RMS(Cart)= 0.00000143 RMS(Int)= 0.00030823 Iteration 9 RMS(Cart)= 0.00000065 RMS(Int)= 0.00030854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0729 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.0066 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.4536 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.0761 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.5914 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3884 calculate D2E/DX2 analytically ! ! R11 R(4,10) 2.3474 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.4357 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(6,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(6,10) 2.0031 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.0823 calculate D2E/DX2 analytically ! ! R18 R(7,12) 2.5303 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.3882 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3886 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4726 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1604 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.3668 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8306 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.3389 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8305 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 121.1179 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.422 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4601 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.4715 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.095 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.4335 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 117.8549 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 124.2903 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8548 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 121.1788 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 121.3915 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4297 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9209 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0633 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0773 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9069 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 0.0254 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -179.9907 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -179.9904 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -0.0065 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -179.9439 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 0.0542 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -0.0009 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 179.9972 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 0.058 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -179.9976 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -179.9439 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873851 0.045025 -1.467711 2 1 0 1.147735 -0.981852 -1.622733 3 1 0 1.628614 0.789125 -1.634160 4 6 0 -0.410506 0.394214 -1.069871 5 1 0 -0.626822 1.438697 -0.931601 6 6 0 -1.433490 -0.515641 -0.839215 7 1 0 -1.275666 -1.570902 -0.961152 8 1 0 -2.409383 -0.193773 -0.532975 9 6 0 -0.632527 -1.394956 1.011531 10 1 0 -0.923000 -0.364090 1.091792 11 1 0 -1.379659 -2.136668 1.215015 12 6 0 0.661794 -1.749558 0.656411 13 1 0 0.895704 -2.797329 0.590685 14 6 0 1.674273 -0.840204 0.380450 15 1 0 1.499871 0.218204 0.430822 16 1 0 2.659349 -1.166178 0.110051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074021 0.000000 3 H 1.072873 1.835139 0.000000 4 C 1.389167 2.151122 2.152299 0.000000 5 H 2.117016 3.079898 2.450005 1.075573 0.000000 6 C 2.456252 2.737512 3.422109 1.388356 2.116290 7 H 2.736466 2.580221 3.802303 2.149884 3.078890 8 H 3.422044 3.802858 4.299316 2.151626 2.449773 9 C 3.238729 3.206140 4.108851 2.753663 3.435897 10 H 3.153904 3.469614 3.907871 2.347437 2.726148 11 H 4.127361 3.971666 5.072255 3.544760 4.237683 12 C 2.788798 2.453571 3.553360 2.953919 3.787781 13 H 3.509480 2.873794 4.283660 3.827476 4.751774 14 C 2.200001 2.076065 2.591419 2.823742 3.494267 15 H 2.006569 2.404417 2.146316 2.435692 2.805106 16 H 2.672892 2.306837 2.815652 3.640199 4.320802 6 7 8 9 10 6 C 0.000000 7 H 1.073944 0.000000 8 H 1.072264 1.834431 0.000000 9 C 2.200000 2.082322 2.643021 0.000000 10 H 2.003087 2.407353 2.208667 1.074012 0.000000 11 H 2.617344 2.250913 2.809029 1.072263 1.834599 12 C 2.854762 2.530253 3.642422 1.388208 2.149570 13 H 3.560317 2.937204 4.354850 2.116424 3.078870 14 C 3.354267 3.322040 4.234201 2.455064 2.734688 15 H 3.279653 3.583586 4.047331 2.736170 2.578032 16 H 4.251545 4.098246 5.201067 3.420739 3.800051 11 12 13 14 15 11 H 0.000000 12 C 2.151609 0.000000 13 H 2.450211 1.075573 0.000000 14 C 3.421084 1.388593 2.116767 0.000000 15 H 3.801588 2.150662 3.079612 1.073863 0.000000 16 H 4.298416 2.151526 2.449919 1.072264 1.834065 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 0.772081 1.397456 0.297931 2 1 0 0.144674 1.314220 1.165660 3 1 0 0.881351 2.369678 -0.142412 4 6 0 1.419057 0.287489 -0.230441 5 1 0 2.035411 0.432201 -1.099938 6 6 0 1.323047 -0.996190 0.289638 7 1 0 0.722334 -1.200488 1.156102 8 1 0 1.843833 -1.820495 -0.156516 9 6 0 -0.760949 -1.393693 -0.292555 10 1 0 -0.075604 -1.292710 -1.113290 11 1 0 -0.896159 -2.373602 0.121262 12 6 0 -1.443052 -0.294606 0.211294 13 1 0 -2.116116 -0.455070 1.034759 14 6 0 -1.313318 0.998381 -0.278138 15 1 0 -0.657139 1.218836 -1.099118 16 1 0 -1.863779 1.814407 0.147120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981800 3.7139503 2.2901290 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7400807540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.547697307 A.U. after 13 cycles Convg = 0.8875D-08 -V/T = 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.74D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.91D-03 2.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.27D-05 8.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.46D-07 6.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.74D-10 4.03D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.55D-12 3.12D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17494 -11.17199 -11.17124 -11.16817 -11.16271 Alpha occ. eigenvalues -- -11.16220 -1.09942 -1.03651 -0.96103 -0.87480 Alpha occ. eigenvalues -- -0.77969 -0.74147 -0.66341 -0.64512 -0.61222 Alpha occ. eigenvalues -- -0.59242 -0.54532 -0.52635 -0.52160 -0.50598 Alpha occ. eigenvalues -- -0.44415 -0.32135 -0.26044 Alpha virt. eigenvalues -- 0.12170 0.16936 0.27571 0.28455 0.30415 Alpha virt. eigenvalues -- 0.30478 0.32048 0.36099 0.36667 0.37671 Alpha virt. eigenvalues -- 0.38562 0.39053 0.40742 0.53539 0.54167 Alpha virt. eigenvalues -- 0.57493 0.59494 0.84649 0.90865 0.92208 Alpha virt. eigenvalues -- 0.92953 0.99532 1.00927 1.04542 1.06229 Alpha virt. eigenvalues -- 1.06605 1.06811 1.14434 1.16984 1.19894 Alpha virt. eigenvalues -- 1.20459 1.27680 1.29850 1.33245 1.33755 Alpha virt. eigenvalues -- 1.37086 1.38125 1.39464 1.41589 1.43087 Alpha virt. eigenvalues -- 1.47987 1.55857 1.66523 1.67017 1.70834 Alpha virt. eigenvalues -- 1.73768 1.85733 1.94919 2.19408 2.22915 Alpha virt. eigenvalues -- 2.38177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.408933 0.403365 0.392598 0.435041 -0.038549 -0.092918 2 H 0.403365 0.434750 -0.019244 -0.048236 0.001715 0.001724 3 H 0.392598 -0.019244 0.457323 -0.046923 -0.001251 0.002303 4 C 0.435041 -0.048236 -0.046923 5.309656 0.405089 0.432674 5 H -0.038549 0.001715 -0.001251 0.405089 0.449051 -0.039019 6 C -0.092918 0.001724 0.002303 0.432674 -0.039019 5.403064 7 H 0.001721 0.001222 -0.000006 -0.047987 0.001721 0.401976 8 H 0.002284 -0.000004 -0.000042 -0.047008 -0.001244 0.392094 9 C -0.013094 0.000479 0.000095 -0.042766 0.000205 0.027462 10 H 0.000418 0.000085 -0.000005 -0.017235 0.000328 -0.027744 11 H 0.000098 -0.000002 0.000000 0.001170 -0.000008 -0.004284 12 C -0.036392 -0.011956 0.001107 -0.019800 -0.000031 -0.029417 13 H 0.000151 0.000245 -0.000008 -0.000098 0.000001 0.000090 14 C 0.027301 -0.022005 -0.006093 -0.034467 0.000163 -0.009425 15 H -0.025873 -0.000274 -0.001977 -0.013491 0.000322 0.000304 16 H -0.003140 -0.001034 -0.000002 0.000947 -0.000006 0.000041 7 8 9 10 11 12 1 C 0.001721 0.002284 -0.013094 0.000418 0.000098 -0.036392 2 H 0.001222 -0.000004 0.000479 0.000085 -0.000002 -0.011956 3 H -0.000006 -0.000042 0.000095 -0.000005 0.000000 0.001107 4 C -0.047987 -0.047008 -0.042766 -0.017235 0.001170 -0.019800 5 H 0.001721 -0.001244 0.000205 0.000328 -0.000008 -0.000031 6 C 0.401976 0.392094 0.027462 -0.027744 -0.004284 -0.029417 7 H 0.432532 -0.019256 -0.020665 -0.000201 -0.001389 -0.009476 8 H -0.019256 0.455304 -0.004672 -0.001434 -0.000008 0.000892 9 C -0.020665 -0.004672 5.403221 0.407653 0.392436 0.433824 10 H -0.000201 -0.001434 0.407653 0.442396 -0.019907 -0.049185 11 H -0.001389 -0.000008 0.392436 -0.019907 0.458364 -0.046574 12 C -0.009476 0.000892 0.433824 -0.049185 -0.046574 5.288388 13 H 0.000241 -0.000005 -0.038511 0.001738 -0.001335 0.405399 14 C 0.000326 0.000043 -0.091926 0.001798 0.002298 0.431987 15 H 0.000052 -0.000002 0.001845 0.001246 -0.000006 -0.048502 16 H 0.000000 0.000000 0.002282 -0.000003 -0.000041 -0.046731 13 14 15 16 1 C 0.000151 0.027301 -0.025873 -0.003140 2 H 0.000245 -0.022005 -0.000274 -0.001034 3 H -0.000008 -0.006093 -0.001977 -0.000002 4 C -0.000098 -0.034467 -0.013491 0.000947 5 H 0.000001 0.000163 0.000322 -0.000006 6 C 0.000090 -0.009425 0.000304 0.000041 7 H 0.000241 0.000326 0.000052 0.000000 8 H -0.000005 0.000043 -0.000002 0.000000 9 C -0.038511 -0.091926 0.001845 0.002282 10 H 0.001738 0.001798 0.001246 -0.000003 11 H -0.001335 0.002298 -0.000006 -0.000041 12 C 0.405399 0.431987 -0.048502 -0.046731 13 H 0.449626 -0.038756 0.001719 -0.001327 14 C -0.038756 5.396617 0.405643 0.392049 15 H 0.001719 0.405643 0.439265 -0.019936 16 H -0.001327 0.392049 -0.019936 0.457315 Mulliken atomic charges: 1 1 C -0.461943 2 H 0.259170 3 H 0.222127 4 C -0.266565 5 H 0.221514 6 C -0.458925 7 H 0.259191 8 H 0.223059 9 C -0.457867 10 H 0.260053 11 H 0.219190 12 C -0.263532 13 H 0.220831 14 C -0.455553 15 H 0.259664 16 H 0.219585 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019353 4 C -0.045051 6 C 0.023325 9 C 0.021376 12 C -0.042700 14 C 0.023696 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.844753 2 H 0.308043 3 H 0.538782 4 C -0.540680 5 H 0.521125 6 C -0.845253 7 H 0.308360 8 H 0.555175 9 C -0.838082 10 H 0.294837 11 H 0.544996 12 C -0.551048 13 H 0.532459 14 C -0.841664 15 H 0.296404 16 H 0.561300 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002072 2 H 0.000000 3 H 0.000000 4 C -0.019556 5 H 0.000000 6 C 0.018282 7 H 0.000000 8 H 0.000000 9 C 0.001751 10 H 0.000000 11 H 0.000000 12 C -0.018589 13 H 0.000000 14 C 0.016039 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 593.5687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0529 Y= 0.0064 Z= 0.0603 Tot= 0.0805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3629 YY= -35.4915 ZZ= -39.6898 XY= -2.0520 XZ= -5.4264 YZ= -1.2776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8482 YY= 4.0233 ZZ= -0.1751 XY= -2.0520 XZ= -5.4264 YZ= -1.2776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1379 YYY= 0.0747 ZZZ= 0.3832 XYY= 0.1199 XXY= -0.3712 XXZ= 0.1894 XZZ= 0.5321 YZZ= 0.1152 YYZ= 0.0689 XYZ= 0.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.9713 YYYY= -311.8458 ZZZZ= -84.7582 XXXY= -10.3581 XXXZ= -27.1185 YYYX= -6.3756 YYYZ= -6.6036 ZZZX= -10.4224 ZZZY= -2.5138 XXYY= -119.8033 XXZZ= -83.7046 YYZZ= -72.0830 XXYZ= -1.3746 YYXZ= -9.6240 ZZXY= -0.8589 N-N= 2.287400807540D+02 E-N=-9.954869564568D+02 KE= 2.311964411990D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.045 -2.038 78.561 -3.404 -1.093 39.139 Calling FoFJK, ICntrl= 100147 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 -0.008735637 -0.015881632 0.010942401 2 1 -0.008619036 0.009927596 -0.030300136 3 1 -0.002013355 -0.000078504 -0.004291225 4 6 -0.006485864 -0.003622563 -0.037496041 5 1 0.000445689 0.000435430 0.002091945 6 6 0.023638352 -0.010446440 0.003815497 7 1 -0.011835073 0.008153837 -0.028578679 8 1 -0.000214790 0.000214354 -0.001668228 9 6 0.005963059 0.015057497 -0.010388843 10 1 0.009438028 -0.010563714 0.036211789 11 1 0.001235964 -0.000121207 0.003244602 12 6 0.005106593 0.006229743 0.028958753 13 1 -0.000465009 -0.000418134 -0.002348456 14 6 -0.021371536 0.009527835 -0.004244627 15 1 0.013897198 -0.008257623 0.033650776 16 1 0.000015417 -0.000156474 0.000400472 ------------------------------------------------------------------- Cartesian Forces: Max 0.037496041 RMS 0.014067763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027740466 RMS 0.008954747 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.01151 0.01344 0.01451 0.01678 0.01795 Eigenvalues --- 0.02356 0.02423 0.02650 0.03212 0.03749 Eigenvalues --- 0.04008 0.05501 0.06540 0.08251 0.09657 Eigenvalues --- 0.11151 0.11736 0.12372 0.12430 0.12475 Eigenvalues --- 0.12877 0.14202 0.15656 0.17756 0.19951 Eigenvalues --- 0.21654 0.29054 0.36585 0.39110 0.39171 Eigenvalues --- 0.39950 0.40052 0.40106 0.40229 0.40378 Eigenvalues --- 0.40412 0.40524 0.47941 0.48983 0.53957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.56296321D-02 EMin= 1.15111927D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.03807779 RMS(Int)= 0.00081054 Iteration 2 RMS(Cart)= 0.00083497 RMS(Int)= 0.00025346 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00025345 Iteration 1 RMS(Cart)= 0.00012538 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00003254 RMS(Int)= 0.00004475 Iteration 3 RMS(Cart)= 0.00001098 RMS(Int)= 0.00004792 Iteration 4 RMS(Cart)= 0.00000449 RMS(Int)= 0.00004944 Iteration 5 RMS(Cart)= 0.00000198 RMS(Int)= 0.00005015 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00005047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02961 -0.00924 0.00000 -0.00759 -0.00756 2.02205 R2 2.02744 0.00037 0.00000 -0.00066 -0.00075 2.02668 R3 2.62514 -0.01478 0.00000 -0.01113 -0.01139 2.61376 R4 4.15740 -0.00789 0.00000 0.00000 0.00000 4.15740 R5 3.79187 0.02774 0.00000 0.13350 0.13334 3.92520 R6 4.63658 0.00666 0.00000 0.06256 0.06289 4.69947 R7 3.92320 0.01920 0.00000 0.11038 0.11033 4.03353 R8 4.89707 -0.00216 0.00000 -0.00213 -0.00195 4.89512 R9 2.03254 0.00060 0.00000 0.00036 0.00036 2.03290 R10 2.62361 -0.01628 0.00000 -0.01068 -0.01086 2.61275 R11 4.43601 0.00958 0.00000 0.07912 0.07958 4.51560 R12 4.60279 -0.00020 0.00000 0.05176 0.05230 4.65510 R13 2.02946 -0.01027 0.00000 -0.00765 -0.00762 2.02184 R14 2.02628 -0.00022 0.00000 -0.00029 -0.00029 2.02599 R15 4.15740 -0.01048 0.00000 0.00000 0.00000 4.15740 R16 3.78529 0.02406 0.00000 0.12579 0.12548 3.91076 R17 3.93502 0.02327 0.00000 0.11833 0.11835 4.05337 R18 4.78149 -0.00356 0.00000 0.03697 0.03736 4.81884 R19 2.02959 -0.01006 0.00000 -0.00830 -0.00819 2.02140 R20 2.02628 -0.00016 0.00000 -0.00039 -0.00039 2.02589 R21 2.62333 -0.01287 0.00000 -0.01005 -0.01029 2.61304 R22 2.03254 0.00045 0.00000 0.00017 0.00017 2.03271 R23 2.62406 -0.01644 0.00000 -0.01023 -0.01045 2.61361 R24 2.02931 -0.01104 0.00000 -0.00839 -0.00830 2.02100 R25 2.02628 -0.00004 0.00000 -0.00027 -0.00027 2.02602 A1 2.05028 0.00103 0.00000 0.00229 0.00201 2.05230 A2 2.11465 -0.00041 0.00000 -0.00810 -0.00868 2.10596 A3 2.11825 -0.00064 0.00000 0.00570 0.00552 2.12377 A4 2.05653 0.00223 0.00000 0.00813 0.00820 2.06473 A5 2.17012 -0.00442 0.00000 -0.01638 -0.01684 2.15328 A6 2.05653 0.00219 0.00000 0.00826 0.00833 2.06486 A7 2.11391 0.00404 0.00000 -0.00559 -0.00624 2.10767 A8 2.11921 -0.00219 0.00000 0.00464 0.00439 2.12361 A9 2.05007 -0.00185 0.00000 0.00096 0.00071 2.05078 A10 2.05026 0.00111 0.00000 0.00277 0.00263 2.05289 A11 2.11351 -0.00158 0.00000 -0.00903 -0.00965 2.10386 A12 2.11941 0.00047 0.00000 0.00630 0.00616 2.12557 A13 2.05696 0.00323 0.00000 0.00866 0.00879 2.06575 A14 2.16927 -0.00631 0.00000 -0.01718 -0.01772 2.15155 A15 2.05695 0.00308 0.00000 0.00852 0.00864 2.06560 A16 2.11497 0.00197 0.00000 -0.00641 -0.00712 2.10785 A17 2.11868 -0.00117 0.00000 0.00521 0.00507 2.12375 A18 2.04953 -0.00081 0.00000 0.00116 0.00101 2.05054 D1 -3.14021 0.00319 0.00000 0.01689 0.01677 -3.12344 D2 0.00110 0.00968 0.00000 0.04441 0.04410 0.04520 D3 -0.00135 -0.00876 0.00000 -0.03355 -0.03333 -0.03468 D4 3.13997 -0.00227 0.00000 -0.00603 -0.00600 3.13396 D5 0.00044 -0.01299 0.00000 -0.05135 -0.05093 -0.05049 D6 -3.14143 -0.00180 0.00000 0.00172 0.00182 -3.13961 D7 -3.14143 -0.00649 0.00000 -0.02382 -0.02361 3.11815 D8 -0.00011 0.00469 0.00000 0.02925 0.02914 0.02903 D9 -3.14061 -0.00144 0.00000 -0.01447 -0.01447 3.12810 D10 0.00095 -0.00809 0.00000 -0.04093 -0.04076 -0.03982 D11 -0.00002 0.00631 0.00000 0.03240 0.03232 0.03230 D12 3.14154 -0.00034 0.00000 0.00594 0.00602 -3.13562 D13 0.00101 0.01089 0.00000 0.04844 0.04809 0.04910 D14 -3.14155 0.00299 0.00000 -0.00115 -0.00123 3.14040 D15 -3.14061 0.00424 0.00000 0.02197 0.02180 -3.11882 D16 0.00001 -0.00366 0.00000 -0.02761 -0.02753 -0.02752 Item Value Threshold Converged? Maximum Force 0.026986 0.000450 NO RMS Force 0.008887 0.000300 NO Maximum Displacement 0.130122 0.001800 NO RMS Displacement 0.038438 0.001200 NO Predicted change in Energy=-1.578223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869407 0.030822 -1.476005 2 1 0 1.114460 -0.992946 -1.667825 3 1 0 1.630889 0.765209 -1.652133 4 6 0 -0.405275 0.387823 -1.074986 5 1 0 -0.614608 1.429882 -0.908982 6 6 0 -1.415323 -0.528302 -0.846689 7 1 0 -1.256678 -1.572151 -1.019657 8 1 0 -2.394917 -0.220924 -0.537928 9 6 0 -0.627539 -1.381109 1.022032 10 1 0 -0.886241 -0.350632 1.146118 11 1 0 -1.383874 -2.111946 1.229720 12 6 0 0.656008 -1.744451 0.658005 13 1 0 0.880973 -2.791304 0.555350 14 6 0 1.656828 -0.828268 0.389989 15 1 0 1.481736 0.221054 0.499679 16 1 0 2.644292 -1.138644 0.110654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070022 0.000000 3 H 1.072474 1.832500 0.000000 4 C 1.383141 2.137189 2.149763 0.000000 5 H 2.116880 3.071745 2.456893 1.075762 0.000000 6 C 2.434881 2.699992 3.406070 1.382607 2.116484 7 H 2.701484 2.525450 3.768464 2.137627 3.071922 8 H 3.405757 3.766751 4.291973 2.148880 2.456083 9 C 3.236446 3.228090 4.105890 2.752455 3.410374 10 H 3.178574 3.511929 3.925717 2.389550 2.732664 11 H 4.121854 3.986177 5.066744 3.538104 4.208369 12 C 2.784085 2.486850 3.547608 2.945534 3.761157 13 H 3.477202 2.868992 4.252545 3.797273 4.711628 14 C 2.200000 2.134451 2.590386 2.806652 3.456297 15 H 2.077128 2.511327 2.224555 2.463370 2.800045 16 H 2.652425 2.350448 2.785509 3.610500 4.272870 6 7 8 9 10 6 C 0.000000 7 H 1.069910 0.000000 8 H 1.072110 1.831247 0.000000 9 C 2.200000 2.144949 2.627380 0.000000 10 H 2.069487 2.513944 2.264716 1.069676 0.000000 11 H 2.611589 2.316734 2.778984 1.072054 1.832173 12 C 2.834349 2.550021 3.613797 1.382761 2.135303 13 H 3.515660 2.921735 4.305063 2.117086 3.070657 14 C 3.325276 3.320991 4.200778 2.433813 2.695749 15 H 3.281340 3.608723 4.037378 2.699782 2.520322 16 H 4.215388 4.084495 5.162994 3.405038 3.762687 11 12 13 14 15 11 H 0.000000 12 C 2.150123 0.000000 13 H 2.458828 1.075662 0.000000 14 C 3.405708 1.383063 2.117264 0.000000 15 H 3.766640 2.137780 3.072184 1.069470 0.000000 16 H 4.292523 2.149388 2.457302 1.072123 1.830753 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 0.846892 1.351815 0.295540 2 1 0 0.269164 1.294568 1.194374 3 1 0 0.996850 2.321407 -0.137591 4 6 0 1.425726 0.217567 -0.244379 5 1 0 2.012807 0.321481 -1.139813 6 6 0 1.263171 -1.047212 0.289953 7 1 0 0.705025 -1.192983 1.191026 8 1 0 1.726347 -1.908097 -0.150234 9 6 0 -0.836946 -1.348980 -0.291807 10 1 0 -0.204285 -1.275960 -1.151235 11 1 0 -1.008108 -2.324747 0.117928 12 6 0 -1.448005 -0.223017 0.228617 13 1 0 -2.087060 -0.338710 1.086097 14 6 0 -1.254821 1.048660 -0.279695 15 1 0 -0.643956 1.205703 -1.143377 16 1 0 -1.742883 1.904343 0.143448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6278390 3.7226679 2.3157199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2568424214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.563444095 A.U. after 13 cycles Convg = 0.2738D-08 -V/T = 2.0013 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 -0.002664434 -0.014809343 0.013163203 2 1 -0.006606030 0.007099674 -0.027737724 3 1 -0.001527566 -0.000050168 -0.003689325 4 6 -0.007020199 -0.000288449 -0.033684259 5 1 0.000411336 0.000169521 0.001855192 6 6 0.018555160 -0.011339663 0.008587405 7 1 -0.010917893 0.005312607 -0.025479006 8 1 -0.000434986 0.000134353 -0.001899276 9 6 0.000788945 0.013902926 -0.013187467 10 1 0.007151097 -0.007453489 0.032697895 11 1 0.001006421 -0.000056260 0.003022785 12 6 0.005709368 0.002439275 0.026881466 13 1 -0.000443035 -0.000169523 -0.002052664 14 6 -0.016988619 0.010377724 -0.009188119 15 1 0.012714269 -0.005225829 0.029720640 16 1 0.000266169 -0.000043357 0.000989252 ------------------------------------------------------------------- Cartesian Forces: Max 0.033684259 RMS 0.012655055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023847770 RMS 0.007445244 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-02 DEPred=-1.58D-02 R= 9.98D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 9.98D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06315873 RMS(Int)= 0.01209911 Iteration 2 RMS(Cart)= 0.01839354 RMS(Int)= 0.00146050 Iteration 3 RMS(Cart)= 0.00021267 RMS(Int)= 0.00145130 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00145130 Iteration 1 RMS(Cart)= 0.00072865 RMS(Int)= 0.00024201 Iteration 2 RMS(Cart)= 0.00019804 RMS(Int)= 0.00026626 Iteration 3 RMS(Cart)= 0.00006853 RMS(Int)= 0.00028587 Iteration 4 RMS(Cart)= 0.00002816 RMS(Int)= 0.00029538 Iteration 5 RMS(Cart)= 0.00001239 RMS(Int)= 0.00029976 Iteration 6 RMS(Cart)= 0.00000557 RMS(Int)= 0.00030177 Iteration 7 RMS(Cart)= 0.00000252 RMS(Int)= 0.00030268 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00030310 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00030329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02205 -0.00592 -0.01511 0.00000 -0.01503 2.00702 R2 2.02668 0.00128 -0.00151 0.00000 -0.00208 2.02460 R3 2.61376 -0.00866 -0.02277 0.00000 -0.02412 2.58963 R4 4.15740 -0.01050 -0.00001 0.00000 0.00000 4.15740 R5 3.92520 0.02385 0.26668 0.00000 0.26569 4.19089 R6 4.69947 0.00693 0.12578 0.00000 0.12768 4.82714 R7 4.03353 0.01664 0.22067 0.00000 0.22043 4.25395 R8 4.89512 -0.00330 -0.00390 0.00000 -0.00285 4.89227 R9 2.03290 0.00037 0.00071 0.00000 0.00071 2.03361 R10 2.61275 -0.00968 -0.02173 0.00000 -0.02273 2.59002 R11 4.51560 0.00894 0.15916 0.00000 0.16180 4.67739 R12 4.65510 0.00142 0.10461 0.00000 0.10774 4.76284 R13 2.02184 -0.00676 -0.01524 0.00000 -0.01531 2.00652 R14 2.02599 -0.00011 -0.00058 0.00000 -0.00058 2.02541 R15 4.15740 -0.01400 0.00000 0.00000 0.00000 4.15740 R16 3.91076 0.02092 0.25096 0.00000 0.24911 4.15987 R17 4.05337 0.01994 0.23670 0.00000 0.23684 4.29021 R18 4.81884 -0.00195 0.07471 0.00000 0.07697 4.89581 R19 2.02140 -0.00663 -0.01639 0.00000 -0.01579 2.00561 R20 2.02589 -0.00009 -0.00079 0.00000 -0.00079 2.02510 R21 2.61304 -0.00762 -0.02059 0.00000 -0.02183 2.59121 R22 2.03271 0.00027 0.00034 0.00000 0.00034 2.03304 R23 2.61361 -0.01072 -0.02090 0.00000 -0.02203 2.59158 R24 2.02100 -0.00730 -0.01660 0.00000 -0.01624 2.00476 R25 2.02602 0.00000 -0.00053 0.00000 -0.00053 2.02549 A1 2.05230 0.00083 0.00403 0.00000 0.00237 2.05467 A2 2.10596 -0.00026 -0.01737 0.00000 -0.02059 2.08538 A3 2.12377 -0.00107 0.01104 0.00000 0.00991 2.13368 A4 2.06473 0.00096 0.01640 0.00000 0.01680 2.08153 A5 2.15328 -0.00204 -0.03368 0.00000 -0.03627 2.11701 A6 2.06486 0.00095 0.01667 0.00000 0.01701 2.08187 A7 2.10767 0.00325 -0.01248 0.00000 -0.01591 2.09175 A8 2.12361 -0.00188 0.00879 0.00000 0.00718 2.13079 A9 2.05078 -0.00182 0.00142 0.00000 -0.00020 2.05058 A10 2.05289 0.00043 0.00525 0.00000 0.00426 2.05715 A11 2.10386 -0.00089 -0.01930 0.00000 -0.02275 2.08111 A12 2.12557 0.00018 0.01231 0.00000 0.01133 2.13690 A13 2.06575 0.00209 0.01758 0.00000 0.01823 2.08397 A14 2.15155 -0.00419 -0.03544 0.00000 -0.03842 2.11313 A15 2.06560 0.00198 0.01728 0.00000 0.01789 2.08348 A16 2.10785 0.00153 -0.01424 0.00000 -0.01804 2.08980 A17 2.12375 -0.00095 0.01014 0.00000 0.00912 2.13287 A18 2.05054 -0.00089 0.00202 0.00000 0.00099 2.05154 D1 -3.12344 0.00317 0.03355 0.00000 0.03275 -3.09069 D2 0.04520 0.00850 0.08819 0.00000 0.08615 0.13135 D3 -0.03468 -0.00836 -0.06666 0.00000 -0.06520 -0.09988 D4 3.13396 -0.00303 -0.01201 0.00000 -0.01180 3.12216 D5 -0.05049 -0.01145 -0.10187 0.00000 -0.09923 -0.14972 D6 -3.13961 -0.00102 0.00363 0.00000 0.00414 -3.13547 D7 3.11815 -0.00612 -0.04722 0.00000 -0.04582 3.07234 D8 0.02903 0.00431 0.05828 0.00000 0.05756 0.08659 D9 3.12810 -0.00182 -0.02893 0.00000 -0.02888 3.09922 D10 -0.03982 -0.00752 -0.08153 0.00000 -0.08042 -0.12024 D11 0.03230 0.00560 0.06464 0.00000 0.06405 0.09636 D12 -3.13562 -0.00010 0.01204 0.00000 0.01251 -3.12311 D13 0.04910 0.00941 0.09619 0.00000 0.09395 0.14306 D14 3.14040 0.00198 -0.00246 0.00000 -0.00293 3.13747 D15 -3.11882 0.00371 0.04360 0.00000 0.04243 -3.07638 D16 -0.02752 -0.00371 -0.05505 0.00000 -0.05445 -0.08197 Item Value Threshold Converged? Maximum Force 0.022809 0.000450 NO RMS Force 0.007084 0.000300 NO Maximum Displacement 0.257216 0.001800 NO RMS Displacement 0.077994 0.001200 NO Predicted change in Energy=-2.462368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860097 0.000988 -1.493041 2 1 0 1.044072 -1.011126 -1.757176 3 1 0 1.634273 0.715539 -1.687742 4 6 0 -0.393492 0.374159 -1.084154 5 1 0 -0.588233 1.409113 -0.862745 6 6 0 -1.376071 -0.555245 -0.862266 7 1 0 -1.216538 -1.568632 -1.136181 8 1 0 -2.362208 -0.277154 -0.547687 9 6 0 -0.617133 -1.351961 1.042795 10 1 0 -0.808105 -0.329234 1.252467 11 1 0 -1.390886 -2.060803 1.260176 12 6 0 0.643171 -1.733202 0.660036 13 1 0 0.849687 -2.774413 0.484930 14 6 0 1.618693 -0.802478 0.409320 15 1 0 1.442265 0.218814 0.635792 16 1 0 2.610546 -1.080252 0.112815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062068 0.000000 3 H 1.071373 1.826070 0.000000 4 C 1.370376 2.106789 2.143056 0.000000 5 H 2.116069 3.053192 2.470060 1.076140 0.000000 6 C 2.389084 2.620264 3.370234 1.370579 2.116457 7 H 2.627445 2.409731 3.694426 2.110580 3.055569 8 H 3.369616 3.688403 4.272824 2.141927 2.467741 9 C 3.231585 3.273470 4.098685 2.748347 3.354914 10 H 3.229513 3.599095 3.962523 2.475169 2.746692 11 H 4.110731 4.016871 5.054689 3.524161 4.146247 12 C 2.773123 2.554414 3.534215 2.925377 3.702615 13 H 3.408126 2.859022 4.185193 3.731088 4.624471 14 C 2.200000 2.251095 2.588878 2.768361 3.373397 15 H 2.217723 2.719854 2.383781 2.520386 2.790223 16 H 2.609966 2.440387 2.723964 3.545742 4.169034 6 7 8 9 10 6 C 0.000000 7 H 1.061807 0.000000 8 H 1.071803 1.823952 0.000000 9 C 2.200000 2.270279 2.594249 0.000000 10 H 2.201309 2.721868 2.378761 1.061321 0.000000 11 H 2.602246 2.452581 2.719050 1.071637 1.827026 12 C 2.789681 2.590752 3.551193 1.371209 2.104352 13 H 3.419596 2.889842 4.197483 2.118051 3.052259 14 C 3.262923 3.318749 4.127881 2.387915 2.612318 15 H 3.284259 3.661158 4.015049 2.621851 2.396833 16 H 4.137575 4.055253 5.080306 3.369955 3.681033 11 12 13 14 15 11 H 0.000000 12 C 2.145898 0.000000 13 H 2.475967 1.075840 0.000000 14 C 3.371187 1.371404 2.117927 0.000000 15 H 3.689614 2.109385 3.055047 1.060874 0.000000 16 H 4.276608 2.143912 2.471695 1.071842 1.823721 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 0.995028 1.243812 0.288453 2 1 0 0.528027 1.223207 1.242116 3 1 0 1.229700 2.201318 -0.131013 4 6 0 1.426016 0.072268 -0.276934 5 1 0 1.940898 0.102181 -1.221433 6 6 0 1.133226 -1.141271 0.288827 7 1 0 0.682362 -1.181566 1.249312 8 1 0 1.468429 -2.064823 -0.139485 9 6 0 -0.987521 -1.242319 -0.287557 10 1 0 -0.472825 -1.208628 -1.215110 11 1 0 -1.235236 -2.204854 0.113154 12 6 0 -1.444460 -0.074777 0.267660 13 1 0 -2.000665 -0.109753 1.187901 14 6 0 -1.127530 1.141479 -0.280999 15 1 0 -0.631510 1.182945 -1.217855 16 1 0 -1.477734 2.064813 0.135722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7044006 3.7388729 2.3718466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5055948990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.587415298 A.U. after 14 cycles Convg = 0.5950D-08 -V/T = 2.0008 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 0.009951132 -0.010102362 0.016277121 2 1 -0.002063881 0.000392178 -0.022623693 3 1 -0.000358735 0.000326231 -0.002830615 4 6 -0.008668294 0.008355291 -0.025970127 5 1 0.000380553 -0.000462917 0.001304167 6 6 0.005360543 -0.011009464 0.017934803 7 1 -0.008798259 -0.001741330 -0.019309773 8 1 -0.001078690 0.000110580 -0.002437976 9 6 -0.010383590 0.008834944 -0.017286445 10 1 0.002131855 -0.000362538 0.026003108 11 1 0.000474154 -0.000067336 0.002602541 12 6 0.007447640 -0.006633552 0.022218359 13 1 -0.000445895 0.000395449 -0.001422502 14 6 -0.005045106 0.009844803 -0.018734384 15 1 0.010170602 0.002140393 0.022156439 16 1 0.000925970 -0.000020370 0.002118978 ------------------------------------------------------------------- Cartesian Forces: Max 0.026003108 RMS 0.010791275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018228324 RMS 0.005535922 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 0.782 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.32606. Iteration 1 RMS(Cart)= 0.06881729 RMS(Int)= 0.03188012 Iteration 2 RMS(Cart)= 0.04715164 RMS(Int)= 0.00281727 Iteration 3 RMS(Cart)= 0.00140613 RMS(Int)= 0.00266436 Iteration 4 RMS(Cart)= 0.00000293 RMS(Int)= 0.00266436 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00266436 Iteration 1 RMS(Cart)= 0.00129436 RMS(Int)= 0.00045140 Iteration 2 RMS(Cart)= 0.00038194 RMS(Int)= 0.00049827 Iteration 3 RMS(Cart)= 0.00013926 RMS(Int)= 0.00053796 Iteration 4 RMS(Cart)= 0.00005834 RMS(Int)= 0.00055764 Iteration 5 RMS(Cart)= 0.00002585 RMS(Int)= 0.00056681 Iteration 6 RMS(Cart)= 0.00001168 RMS(Int)= 0.00057103 Iteration 7 RMS(Cart)= 0.00000531 RMS(Int)= 0.00057296 Iteration 8 RMS(Cart)= 0.00000242 RMS(Int)= 0.00057384 Iteration 9 RMS(Cart)= 0.00000110 RMS(Int)= 0.00057425 Iteration 10 RMS(Cart)= 0.00000050 RMS(Int)= 0.00057443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00702 0.00197 -0.01993 0.00000 -0.02018 1.98684 R2 2.02460 0.00289 -0.00276 0.00000 -0.00387 2.02074 R3 2.58963 0.00587 -0.03199 0.00000 -0.03397 2.55567 R4 4.15740 -0.01377 0.00000 0.00000 0.00000 4.15740 R5 4.19089 0.01458 0.35232 0.00000 0.35053 4.54142 R6 4.82714 0.00760 0.16931 0.00000 0.17249 4.99963 R7 4.25395 0.01049 0.29230 0.00000 0.29215 4.54611 R8 4.89227 -0.00445 -0.00378 0.00000 -0.00174 4.89053 R9 2.03361 -0.00025 0.00095 0.00000 0.00095 2.03456 R10 2.59002 0.00530 -0.03014 0.00000 -0.03166 2.55836 R11 4.67739 0.00839 0.21455 0.00000 0.21908 4.89647 R12 4.76284 0.00556 0.14287 0.00000 0.14842 4.91126 R13 2.00652 0.00179 -0.02031 0.00000 -0.02106 1.98546 R14 2.02541 0.00031 -0.00077 0.00000 -0.00077 2.02464 R15 4.15740 -0.01823 0.00000 0.00000 0.00000 4.15740 R16 4.15987 0.01357 0.33033 0.00000 0.32691 4.48678 R17 4.29021 0.01172 0.31406 0.00000 0.31464 4.60485 R18 4.89581 0.00241 0.10207 0.00000 0.10598 5.00179 R19 2.00561 0.00160 -0.02094 0.00000 -0.01990 1.98570 R20 2.02510 0.00023 -0.00105 0.00000 -0.00105 2.02406 R21 2.59121 0.00518 -0.02895 0.00000 -0.03076 2.56045 R22 2.03304 -0.00024 0.00045 0.00000 0.00045 2.03349 R23 2.59158 0.00294 -0.02922 0.00000 -0.03093 2.56065 R24 2.00476 0.00156 -0.02154 0.00000 -0.02137 1.98340 R25 2.02549 0.00028 -0.00070 0.00000 -0.00070 2.02478 A1 2.05467 -0.00007 0.00314 0.00000 -0.00038 2.05429 A2 2.08538 0.00063 -0.02730 0.00000 -0.03280 2.05258 A3 2.13368 -0.00181 0.01314 0.00000 0.01056 2.14423 A4 2.08153 -0.00182 0.02228 0.00000 0.02274 2.10427 A5 2.11701 0.00342 -0.04810 0.00000 -0.05253 2.06448 A6 2.08187 -0.00178 0.02255 0.00000 0.02278 2.10466 A7 2.09175 0.00177 -0.02110 0.00000 -0.02675 2.06500 A8 2.13079 -0.00124 0.00953 0.00000 0.00596 2.13675 A9 2.05058 -0.00160 -0.00027 0.00000 -0.00398 2.04659 A10 2.05715 -0.00096 0.00565 0.00000 0.00310 2.06025 A11 2.08111 0.00083 -0.03016 0.00000 -0.03632 2.04479 A12 2.13690 -0.00059 0.01502 0.00000 0.01256 2.14946 A13 2.08397 -0.00071 0.02417 0.00000 0.02504 2.10901 A14 2.11313 0.00129 -0.05095 0.00000 -0.05603 2.05711 A15 2.08348 -0.00080 0.02372 0.00000 0.02439 2.10787 A16 2.08980 0.00086 -0.02393 0.00000 -0.03023 2.05957 A17 2.13287 -0.00065 0.01209 0.00000 0.00955 2.14241 A18 2.05154 -0.00093 0.00131 0.00000 -0.00132 2.05021 D1 -3.09069 0.00309 0.04343 0.00000 0.04169 -3.04900 D2 0.13135 0.00571 0.11424 0.00000 0.11014 0.24149 D3 -0.09988 -0.00680 -0.08647 0.00000 -0.08346 -0.18334 D4 3.12216 -0.00417 -0.01565 0.00000 -0.01501 3.10715 D5 -0.14972 -0.00744 -0.13159 0.00000 -0.12627 -0.27600 D6 -3.13547 0.00085 0.00549 0.00000 0.00624 -3.12923 D7 3.07234 -0.00481 -0.06076 0.00000 -0.05781 3.01453 D8 0.08659 0.00348 0.07633 0.00000 0.07470 0.16129 D9 3.09922 -0.00243 -0.03830 0.00000 -0.03805 3.06117 D10 -0.12024 -0.00578 -0.10665 0.00000 -0.10438 -0.22463 D11 0.09636 0.00387 0.08494 0.00000 0.08365 0.18001 D12 -3.12311 0.00052 0.01659 0.00000 0.01732 -3.10579 D13 0.14306 0.00571 0.12459 0.00000 0.12006 0.26311 D14 3.13747 -0.00024 -0.00389 0.00000 -0.00462 3.13285 D15 -3.07638 0.00237 0.05627 0.00000 0.05380 -3.02259 D16 -0.08197 -0.00358 -0.07221 0.00000 -0.07088 -0.15285 Item Value Threshold Converged? Maximum Force 0.013166 0.000450 NO RMS Force 0.004385 0.000300 NO Maximum Displacement 0.333877 0.001800 NO RMS Displacement 0.106548 0.001200 NO Predicted change in Energy=-1.476866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847911 -0.042693 -1.516980 2 1 0 0.945108 -1.026505 -1.874872 3 1 0 1.636920 0.645566 -1.734293 4 6 0 -0.374245 0.352164 -1.093413 5 1 0 -0.547885 1.372735 -0.797711 6 6 0 -1.317907 -0.595767 -0.884196 7 1 0 -1.161494 -1.552592 -1.289055 8 1 0 -2.310520 -0.356493 -0.559609 9 6 0 -0.603481 -1.309178 1.070450 10 1 0 -0.697409 -0.312582 1.390029 11 1 0 -1.397623 -1.989395 1.302535 12 6 0 0.622547 -1.713934 0.659507 13 1 0 0.803103 -2.739966 0.390067 14 6 0 1.561360 -0.762828 0.435556 15 1 0 1.386197 0.200937 0.812472 16 1 0 2.557557 -0.995356 0.116854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.051390 0.000000 3 H 1.069327 1.814990 0.000000 4 C 1.352400 2.062062 2.131102 0.000000 5 H 2.114008 3.024179 2.485827 1.076641 0.000000 6 C 2.323161 2.507631 3.315807 1.353827 2.115518 7 H 2.523778 2.248937 3.586259 2.070298 3.029104 8 H 3.315225 3.574625 4.238665 2.129860 2.480686 9 C 3.225727 3.339603 4.087420 2.737684 3.268910 10 H 3.303264 3.723859 4.016034 2.591102 2.765657 11 H 4.096552 4.063429 5.037241 3.502966 4.054258 12 C 2.753349 2.645691 3.510908 2.887055 3.608452 13 H 3.303652 2.843600 4.082889 3.626035 4.488908 14 C 2.200000 2.405695 2.587959 2.706940 3.245073 15 H 2.403217 2.987138 2.597416 2.598927 2.776054 16 H 2.549484 2.562798 2.639496 3.446160 4.010992 6 7 8 9 10 6 C 0.000000 7 H 1.050662 0.000000 8 H 1.071395 1.811906 0.000000 9 C 2.200000 2.436780 2.545326 0.000000 10 H 2.374302 2.988393 2.530838 1.050789 0.000000 11 H 2.594290 2.638729 2.639570 1.071084 1.819246 12 C 2.720051 2.646834 3.454240 1.354933 2.059061 13 H 3.274144 2.844108 4.034535 2.118621 3.023848 14 C 3.171724 3.318425 4.018323 2.321233 2.493147 15 H 3.290228 3.739253 3.982342 2.511138 2.222316 16 H 4.022561 4.014777 4.956200 3.316623 3.561174 11 12 13 14 15 11 H 0.000000 12 C 2.137861 0.000000 13 H 2.497829 1.076077 0.000000 14 C 3.318388 1.355037 2.118040 0.000000 15 H 3.575943 2.067194 3.027761 1.049568 0.000000 16 H 4.247046 2.134266 2.489261 1.071470 1.813032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164720 -1.083886 0.274197 2 1 0 -0.864585 -1.067508 1.281704 3 1 0 -1.501412 -2.015247 -0.129122 4 6 0 -1.395397 0.103684 -0.330328 5 1 0 -1.785874 0.140944 -1.332971 6 6 0 -0.962204 1.230416 0.282589 7 1 0 -0.697396 1.175148 1.297829 8 1 0 -1.119002 2.206132 -0.131271 9 6 0 1.160547 1.083035 -0.276165 10 1 0 0.824272 1.053185 -1.271245 11 1 0 1.502817 2.020884 0.111791 12 6 0 1.407697 -0.103786 0.328995 13 1 0 1.823635 -0.141221 1.320728 14 6 0 0.959889 -1.229509 -0.277918 15 1 0 0.664193 -1.163328 -1.282794 16 1 0 1.118482 -2.208708 0.127131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8431128 3.7617456 2.4578640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6249296288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599955507 A.U. after 13 cycles Convg = 0.5380D-08 -V/T = 1.9998 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 0.027675273 0.001502448 0.016646988 2 1 0.004618448 -0.010599608 -0.016560978 3 1 0.001571176 0.001319899 -0.002089832 4 6 -0.012478227 0.023963810 -0.015946744 5 1 0.000355462 -0.001434651 0.000296278 6 6 -0.018979618 -0.006191714 0.029324077 7 1 -0.005539817 -0.013877147 -0.012105089 8 1 -0.002232153 0.000411987 -0.003272299 9 6 -0.026974149 -0.003348980 -0.018651264 10 1 -0.005041489 0.010553312 0.018446286 11 1 -0.000343033 -0.000289094 0.001969603 12 6 0.011165908 -0.022000741 0.015399202 13 1 -0.000485097 0.001253107 -0.000386656 14 6 0.018025309 0.004731689 -0.030152574 15 1 0.006622710 0.014461688 0.013545967 16 1 0.002039296 -0.000456003 0.003537037 ------------------------------------------------------------------- Cartesian Forces: Max 0.030152574 RMS 0.013084633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029815417 RMS 0.009821365 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.01299 0.01662 0.01678 0.01777 Eigenvalues --- 0.02353 0.02456 0.02673 0.03185 0.03698 Eigenvalues --- 0.04413 0.05441 0.06557 0.08484 0.10502 Eigenvalues --- 0.10943 0.11678 0.12323 0.12362 0.12505 Eigenvalues --- 0.12832 0.14093 0.15730 0.17667 0.19821 Eigenvalues --- 0.21650 0.28881 0.36417 0.38966 0.39084 Eigenvalues --- 0.39134 0.39173 0.39533 0.40255 0.40305 Eigenvalues --- 0.40373 0.40435 0.47958 0.53174 0.53961 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.97412224D-02 EMin= 1.16253754D-02 Quartic linear search produced a step of -0.00912. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.07161422 RMS(Int)= 0.00272966 Iteration 2 RMS(Cart)= 0.00364840 RMS(Int)= 0.00072915 Iteration 3 RMS(Cart)= 0.00001044 RMS(Int)= 0.00072910 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072910 Iteration 1 RMS(Cart)= 0.00015146 RMS(Int)= 0.00007768 Iteration 2 RMS(Cart)= 0.00006023 RMS(Int)= 0.00008662 Iteration 3 RMS(Cart)= 0.00002640 RMS(Int)= 0.00009552 Iteration 4 RMS(Cart)= 0.00001196 RMS(Int)= 0.00010031 Iteration 5 RMS(Cart)= 0.00000547 RMS(Int)= 0.00010263 Iteration 6 RMS(Cart)= 0.00000251 RMS(Int)= 0.00010373 Iteration 7 RMS(Cart)= 0.00000115 RMS(Int)= 0.00010423 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00010447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98684 0.01515 0.00018 0.02585 0.02644 2.01328 R2 2.02074 0.00442 0.00004 0.00720 0.00670 2.02744 R3 2.55567 0.02982 0.00031 0.05205 0.05206 2.60772 R4 4.15740 -0.01269 0.00000 0.00000 0.00000 4.15740 R5 4.54142 -0.00185 -0.00320 0.07305 0.07104 4.61246 R6 4.99963 0.00898 -0.00157 0.16820 0.16659 5.16622 R7 4.54611 -0.00003 -0.00266 0.10486 0.10130 4.64740 R8 4.89053 -0.00366 0.00002 0.01834 0.01932 4.90986 R9 2.03456 -0.00134 -0.00001 -0.00234 -0.00235 2.03221 R10 2.55836 0.02872 0.00029 0.04424 0.04439 2.60275 R11 4.89647 0.00924 -0.00200 0.18857 0.18667 5.08315 R12 4.91126 0.01409 -0.00135 0.21451 0.21355 5.12481 R13 1.98546 0.01639 0.00019 0.02983 0.02933 2.01480 R14 2.02464 0.00117 0.00001 0.00266 0.00267 2.02731 R15 4.15740 -0.01651 0.00000 0.00000 0.00000 4.15740 R16 4.48678 0.00134 -0.00298 0.11034 0.10587 4.59265 R17 4.60485 -0.00328 -0.00287 0.05319 0.05172 4.65656 R18 5.00179 0.01173 -0.00097 0.19743 0.19677 5.19856 R19 1.98570 0.01501 0.00018 0.02472 0.02552 2.01122 R20 2.02406 0.00086 0.00001 0.00251 0.00252 2.02657 R21 2.56045 0.02712 0.00028 0.04429 0.04456 2.60501 R22 2.03349 -0.00118 0.00000 -0.00179 -0.00180 2.03169 R23 2.56065 0.02569 0.00028 0.04268 0.04307 2.60372 R24 1.98340 0.01642 0.00019 0.02877 0.02839 2.01178 R25 2.02478 0.00094 0.00001 0.00229 0.00229 2.02708 A1 2.05429 -0.00211 0.00000 -0.01991 -0.02105 2.03324 A2 2.05258 0.00342 0.00030 0.03169 0.03067 2.08325 A3 2.14423 -0.00259 -0.00010 -0.03284 -0.03360 2.11064 A4 2.10427 -0.00595 -0.00021 -0.03038 -0.03034 2.07393 A5 2.06448 0.01250 0.00048 0.05686 0.05687 2.12136 A6 2.10466 -0.00623 -0.00021 -0.03022 -0.03045 2.07421 A7 2.06500 0.00039 0.00024 0.02617 0.02600 2.09101 A8 2.13675 -0.00045 -0.00005 -0.02767 -0.02834 2.10841 A9 2.04659 -0.00081 0.00004 -0.01670 -0.01733 2.02927 A10 2.06025 -0.00306 -0.00003 -0.02502 -0.02618 2.03407 A11 2.04479 0.00443 0.00033 0.03843 0.03721 2.08200 A12 2.14946 -0.00212 -0.00011 -0.03439 -0.03557 2.11389 A13 2.10901 -0.00560 -0.00023 -0.03193 -0.03211 2.07691 A14 2.05711 0.01176 0.00051 0.05932 0.05966 2.11676 A15 2.10787 -0.00597 -0.00022 -0.03146 -0.03185 2.07602 A16 2.05957 0.00069 0.00028 0.03000 0.02952 2.08909 A17 2.14241 -0.00063 -0.00009 -0.03066 -0.03160 2.11082 A18 2.05021 -0.00064 0.00001 -0.01926 -0.02015 2.03006 D1 -3.04900 0.00296 -0.00038 0.05600 0.05615 -2.99285 D2 0.24149 0.00102 -0.00100 0.08677 0.08636 0.32785 D3 -0.18334 -0.00266 0.00076 -0.03523 -0.03365 -0.21698 D4 3.10715 -0.00460 0.00014 -0.00446 -0.00343 3.10372 D5 -0.27600 0.00050 0.00115 -0.06194 -0.05939 -0.33539 D6 -3.12923 0.00413 -0.00006 0.01400 0.01382 -3.11541 D7 3.01453 -0.00146 0.00053 -0.03115 -0.02919 2.98534 D8 0.16129 0.00217 -0.00068 0.04479 0.04403 0.20532 D9 3.06117 -0.00307 0.00035 -0.06056 -0.06117 3.00000 D10 -0.22463 -0.00204 0.00095 -0.09470 -0.09464 -0.31927 D11 0.18001 0.00066 -0.00076 0.03593 0.03497 0.21498 D12 -3.10579 0.00169 -0.00016 0.00178 0.00150 -3.10429 D13 0.26311 -0.00126 -0.00110 0.07141 0.06889 0.33200 D14 3.13285 -0.00386 0.00004 -0.01666 -0.01653 3.11632 D15 -3.02259 -0.00020 -0.00049 0.03723 0.03541 -2.98717 D16 -0.15285 -0.00280 0.00065 -0.05083 -0.05001 -0.20286 Item Value Threshold Converged? Maximum Force 0.027892 0.000450 NO RMS Force 0.009439 0.000300 NO Maximum Displacement 0.240668 0.001800 NO RMS Displacement 0.073380 0.001200 NO Predicted change in Energy=-1.230303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878152 -0.047060 -1.519895 2 1 0 1.026231 -1.013600 -1.942874 3 1 0 1.629174 0.688874 -1.733030 4 6 0 -0.386350 0.327083 -1.113313 5 1 0 -0.555348 1.347141 -0.817676 6 6 0 -1.373047 -0.604829 -0.878852 7 1 0 -1.285296 -1.584506 -1.290292 8 1 0 -2.358908 -0.299325 -0.586177 9 6 0 -0.632674 -1.308253 1.069748 10 1 0 -0.786580 -0.331639 1.463775 11 1 0 -1.384111 -2.039621 1.294515 12 6 0 0.633998 -1.685506 0.677928 13 1 0 0.811700 -2.710198 0.405309 14 6 0 1.614679 -0.749879 0.430380 15 1 0 1.513553 0.235787 0.819722 16 1 0 2.604967 -1.050354 0.148073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065382 0.000000 3 H 1.072874 1.818239 0.000000 4 C 1.379948 2.116834 2.139458 0.000000 5 H 2.119393 3.056233 2.458317 1.075397 0.000000 6 C 2.406229 2.656270 3.378849 1.377318 2.117207 7 H 2.664013 2.468796 3.722688 2.119811 3.057899 8 H 3.378465 3.716178 4.265749 2.135708 2.453014 9 C 3.252608 3.451764 4.118257 2.738751 3.258753 10 H 3.428499 3.918751 4.134837 2.689885 2.841970 11 H 4.124202 4.164511 5.068590 3.520576 4.076562 12 C 2.752189 2.733845 3.527148 2.881002 3.584456 13 H 3.286812 2.904897 4.098103 3.600919 4.452698 14 C 2.200000 2.459299 2.598185 2.747172 3.265602 15 H 2.440809 3.070894 2.595227 2.711935 2.862959 16 H 2.602039 2.620270 2.741466 3.526529 4.082676 6 7 8 9 10 6 C 0.000000 7 H 1.066185 0.000000 8 H 1.072807 1.816621 0.000000 9 C 2.200000 2.464147 2.596133 0.000000 10 H 2.430324 3.066477 2.583711 1.064293 0.000000 11 H 2.604280 2.626428 2.741507 1.072417 1.817387 12 C 2.760372 2.750960 3.532272 1.378514 2.113895 13 H 3.294657 2.922266 4.104645 2.119704 3.054897 14 C 3.265216 3.473783 4.126231 2.402326 2.647428 15 H 3.453151 3.949580 4.154378 2.655722 2.455074 16 H 4.132513 4.181908 5.073778 3.376139 3.708128 11 12 13 14 15 11 H 0.000000 12 C 2.139706 0.000000 13 H 2.462103 1.075125 0.000000 14 C 3.376819 1.377830 2.118550 0.000000 15 H 3.714750 2.117803 3.056659 1.064590 0.000000 16 H 4.266816 2.137495 2.457042 1.072684 1.815614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.033327 1.229669 0.268073 2 1 0 0.790590 1.249193 1.305250 3 1 0 1.298609 2.168101 -0.179175 4 6 0 1.399418 0.035584 -0.318779 5 1 0 1.775194 0.046724 -1.326325 6 6 0 1.103974 -1.175522 0.266830 7 1 0 0.868378 -1.218377 1.305776 8 1 0 1.415173 -2.096046 -0.187819 9 6 0 -1.030119 -1.227437 -0.265099 10 1 0 -0.757832 -1.241499 -1.293875 11 1 0 -1.301697 -2.168478 0.171667 12 6 0 -1.409908 -0.036376 0.315792 13 1 0 -1.808943 -0.047257 1.314064 14 6 0 -1.100268 1.173864 -0.265461 15 1 0 -0.839632 1.212210 -1.296941 16 1 0 -1.418389 2.096735 0.179240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912466 3.7450498 2.3782946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2179503865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611566816 A.U. after 14 cycles Convg = 0.2452D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002227767 -0.001280429 0.018686771 2 1 0.000628606 -0.001815146 -0.007803229 3 1 0.000266151 -0.000052041 -0.000481722 4 6 -0.003440196 0.002992339 -0.017082465 5 1 0.000074150 -0.000005774 0.000224359 6 6 0.006661953 -0.001555592 0.017193003 7 1 -0.002894716 -0.002179841 -0.006234728 8 1 -0.000623775 -0.000154356 -0.000334847 9 6 -0.003315811 0.001020631 -0.018365476 10 1 -0.000571095 0.002031269 0.009440293 11 1 -0.000482206 -0.000180425 0.000446364 12 6 0.003717856 -0.002698210 0.015253612 13 1 -0.000091939 -0.000063331 -0.000242394 14 6 -0.006251286 0.000868915 -0.018642733 15 1 0.003431746 0.002998170 0.007591244 16 1 0.000662797 0.000073822 0.000351947 ------------------------------------------------------------------- Cartesian Forces: Max 0.018686771 RMS 0.006909872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007605459 RMS 0.002486897 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.16D-02 DEPred=-1.23D-02 R= 9.44D-01 SS= 1.41D+00 RLast= 5.00D-01 DXNew= 8.4853D-01 1.4989D+00 Trust test= 9.44D-01 RLast= 5.00D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01143 0.01298 0.01634 0.01671 0.01738 Eigenvalues --- 0.02346 0.02450 0.02645 0.03168 0.03685 Eigenvalues --- 0.04380 0.05414 0.06459 0.08489 0.10786 Eigenvalues --- 0.11380 0.11707 0.12315 0.12357 0.12567 Eigenvalues --- 0.13255 0.14103 0.15716 0.17595 0.19739 Eigenvalues --- 0.21934 0.28938 0.36216 0.38453 0.38571 Eigenvalues --- 0.38638 0.39169 0.39252 0.39613 0.40299 Eigenvalues --- 0.40371 0.40402 0.47916 0.53688 0.54891 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.90816644D-03 EMin= 1.14337768D-02 Quartic linear search produced a step of 0.37168. Iteration 1 RMS(Cart)= 0.03906762 RMS(Int)= 0.00437973 Iteration 2 RMS(Cart)= 0.00625422 RMS(Int)= 0.00104914 Iteration 3 RMS(Cart)= 0.00002851 RMS(Int)= 0.00104884 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104884 Iteration 1 RMS(Cart)= 0.00018223 RMS(Int)= 0.00008044 Iteration 2 RMS(Cart)= 0.00006421 RMS(Int)= 0.00008943 Iteration 3 RMS(Cart)= 0.00002655 RMS(Int)= 0.00009797 Iteration 4 RMS(Cart)= 0.00001174 RMS(Int)= 0.00010247 Iteration 5 RMS(Cart)= 0.00000531 RMS(Int)= 0.00010462 Iteration 6 RMS(Cart)= 0.00000242 RMS(Int)= 0.00010562 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00010608 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00010630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01328 0.00451 0.00983 0.00797 0.01795 2.03123 R2 2.02744 0.00120 0.00249 0.00054 0.00260 2.03004 R3 2.60772 -0.00091 0.01935 -0.01765 0.00131 2.60904 R4 4.15740 -0.00600 0.00000 0.00000 0.00000 4.15740 R5 4.61246 0.00101 0.02640 0.07397 0.10084 4.71331 R6 5.16622 0.00259 0.06192 0.13751 0.19966 5.36587 R7 4.64740 -0.00031 0.03765 0.04417 0.08138 4.72878 R8 4.90986 -0.00174 0.00718 0.00626 0.01422 4.92408 R9 2.03221 0.00004 -0.00087 0.00052 -0.00035 2.03186 R10 2.60275 0.00088 0.01650 -0.01034 0.00593 2.60869 R11 5.08315 0.00309 0.06938 0.16310 0.23289 5.31603 R12 5.12481 0.00217 0.07937 0.13233 0.21234 5.33716 R13 2.01480 0.00389 0.01090 0.00475 0.01518 2.02998 R14 2.02731 0.00044 0.00099 0.00071 0.00170 2.02901 R15 4.15740 -0.00761 0.00000 0.00000 0.00000 4.15740 R16 4.59265 0.00091 0.03935 0.07564 0.11392 4.70656 R17 4.65656 0.00034 0.01922 0.06218 0.08217 4.73873 R18 5.19856 0.00067 0.07313 0.10025 0.17386 5.37242 R19 2.01122 0.00459 0.00948 0.00910 0.01900 2.03022 R20 2.02657 0.00055 0.00094 0.00143 0.00237 2.02894 R21 2.60501 0.00014 0.01656 -0.01303 0.00339 2.60841 R22 2.03169 0.00011 -0.00067 0.00077 0.00011 2.03180 R23 2.60372 0.00049 0.01601 -0.01253 0.00341 2.60713 R24 2.01178 0.00443 0.01055 0.00838 0.01856 2.03034 R25 2.02708 0.00050 0.00085 0.00090 0.00175 2.02883 A1 2.03324 -0.00073 -0.00782 -0.01118 -0.02090 2.01235 A2 2.08325 -0.00002 0.01140 -0.00703 0.00238 2.08563 A3 2.11064 -0.00079 -0.01249 -0.00297 -0.01677 2.09387 A4 2.07393 -0.00036 -0.01128 0.00158 -0.01060 2.06334 A5 2.12136 0.00004 0.02114 -0.01724 0.00219 2.12355 A6 2.07421 -0.00017 -0.01132 0.00295 -0.00952 2.06469 A7 2.09101 -0.00021 0.00966 -0.01490 -0.00682 2.08419 A8 2.10841 -0.00022 -0.01053 0.00033 -0.01187 2.09654 A9 2.02927 -0.00091 -0.00644 -0.00974 -0.01803 2.01123 A10 2.03407 -0.00088 -0.00973 -0.01212 -0.02376 2.01030 A11 2.08200 0.00007 0.01383 -0.00722 0.00425 2.08625 A12 2.11389 -0.00027 -0.01322 -0.00192 -0.01687 2.09701 A13 2.07691 -0.00005 -0.01193 0.00061 -0.01242 2.06449 A14 2.11676 -0.00049 0.02217 -0.01710 0.00349 2.12025 A15 2.07602 0.00000 -0.01184 0.00358 -0.00958 2.06644 A16 2.08909 -0.00043 0.01097 -0.01625 -0.00725 2.08184 A17 2.11082 -0.00011 -0.01174 0.00101 -0.01260 2.09822 A18 2.03006 -0.00063 -0.00749 -0.00897 -0.01852 2.01154 D1 -2.99285 0.00196 0.02087 0.03731 0.05810 -2.93475 D2 0.32785 0.00513 0.03210 0.11936 0.15110 0.47895 D3 -0.21698 -0.00303 -0.01251 -0.03155 -0.04302 -0.26000 D4 3.10372 0.00014 -0.00128 0.05049 0.04998 -3.12949 D5 -0.33539 -0.00577 -0.02207 -0.12491 -0.14555 -0.48093 D6 -3.11541 -0.00131 0.00514 -0.04517 -0.04026 3.12752 D7 2.98534 -0.00258 -0.01085 -0.04272 -0.05237 2.93297 D8 0.20532 0.00188 0.01636 0.03702 0.05291 0.25823 D9 3.00000 -0.00178 -0.02274 -0.03832 -0.06139 2.93861 D10 -0.31927 -0.00531 -0.03518 -0.12212 -0.15721 -0.47648 D11 0.21498 0.00188 0.01300 0.03283 0.04527 0.26024 D12 -3.10429 -0.00164 0.00056 -0.05096 -0.05055 3.12834 D13 0.33200 0.00533 0.02560 0.12766 0.15184 0.48384 D14 3.11632 0.00141 -0.00614 0.04737 0.04147 -3.12540 D15 -2.98717 0.00180 0.01316 0.04361 0.05563 -2.93154 D16 -0.20286 -0.00212 -0.01859 -0.03668 -0.05473 -0.25759 Item Value Threshold Converged? Maximum Force 0.004557 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.132932 0.001800 NO RMS Displacement 0.040861 0.001200 NO Predicted change in Energy=-3.710317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879695 -0.041993 -1.520852 2 1 0 1.041567 -0.991409 -1.998115 3 1 0 1.618562 0.709100 -1.730484 4 6 0 -0.401417 0.330871 -1.166030 5 1 0 -0.570834 1.350923 -0.871289 6 6 0 -1.374276 -0.604447 -0.875531 7 1 0 -1.319746 -1.579098 -1.323889 8 1 0 -2.359197 -0.286518 -0.589699 9 6 0 -0.634406 -1.308480 1.073041 10 1 0 -0.797290 -0.351874 1.534120 11 1 0 -1.376524 -2.053074 1.291227 12 6 0 0.646805 -1.687351 0.726326 13 1 0 0.816884 -2.711058 0.445062 14 6 0 1.617515 -0.754282 0.425495 15 1 0 1.559190 0.224789 0.864104 16 1 0 2.603612 -1.071986 0.143854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074883 0.000000 3 H 1.074249 1.815566 0.000000 4 C 1.380643 2.126733 2.131192 0.000000 5 H 2.113334 3.058773 2.437951 1.075212 0.000000 6 C 2.411053 2.691882 3.378377 1.380458 2.114004 7 H 2.690544 2.525026 3.746308 2.125143 3.057899 8 H 3.378943 3.747759 4.256197 2.132189 2.441055 9 C 3.259566 3.513035 4.123863 2.784814 3.294978 10 H 3.498736 4.033246 4.197576 2.813123 2.955806 11 H 4.128288 4.218301 5.072562 3.559795 4.112519 12 C 2.794862 2.839498 3.566960 2.958547 3.642270 13 H 3.315519 2.996128 4.131969 3.651466 4.489792 14 C 2.200000 2.502365 2.605712 2.790447 3.301880 15 H 2.494174 3.152676 2.640070 2.824301 2.969304 16 H 2.608452 2.652264 2.766900 3.565670 4.120450 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.073708 1.813907 0.000000 9 C 2.200000 2.507627 2.604614 0.000000 10 H 2.490607 3.153926 2.637126 1.074346 0.000000 11 H 2.606408 2.658328 2.761204 1.073669 1.813447 12 C 2.797033 2.842960 3.567955 1.380310 2.126367 13 H 3.314054 2.995948 4.127543 2.113723 3.058979 14 C 3.265874 3.516841 4.130819 2.407821 2.687427 15 H 3.509870 4.040989 4.210550 2.684480 2.516835 16 H 4.132956 4.219498 5.077847 3.376992 3.743999 11 12 13 14 15 11 H 0.000000 12 C 2.132305 0.000000 13 H 2.441307 1.075180 0.000000 14 C 3.376481 1.379636 2.114324 0.000000 15 H 3.740255 2.123136 3.057092 1.074411 0.000000 16 H 4.256816 2.132379 2.443293 1.073612 1.814167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057872 1.215704 0.254311 2 1 0 0.869490 1.272813 1.311015 3 1 0 1.344688 2.140244 -0.211493 4 6 0 1.444839 0.013384 -0.303236 5 1 0 1.813611 0.016590 -1.313225 6 6 0 1.084136 -1.195204 0.257900 7 1 0 0.899225 -1.252036 1.314556 8 1 0 1.387967 -2.115726 -0.203808 9 6 0 -1.054775 -1.213378 -0.256617 10 1 0 -0.849789 -1.265238 -1.309950 11 1 0 -1.343598 -2.141769 0.198836 12 6 0 -1.451173 -0.014640 0.301192 13 1 0 -1.832484 -0.021830 1.306460 14 6 0 -1.082906 1.194274 -0.252254 15 1 0 -0.886790 1.251323 -1.307073 16 1 0 -1.390276 2.114783 0.206908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866335 3.6494998 2.3294830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8049435259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615022244 A.U. after 12 cycles Convg = 0.9241D-08 -V/T = 2.0021 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 0.004483889 -0.005753071 0.008537350 2 1 0.000081652 0.001910831 -0.000180718 3 1 0.000493344 -0.000500239 0.000315458 4 6 0.000527400 -0.000730586 0.000375039 5 1 -0.000225818 0.000553500 -0.000035504 6 6 0.003988987 -0.005851190 0.009011180 7 1 -0.000863122 0.001010795 0.000197856 8 1 -0.000275565 -0.000239092 0.000520750 9 6 -0.005319128 0.005769056 -0.008616971 10 1 0.000151847 -0.001797367 0.000843780 11 1 -0.000594590 -0.000024041 -0.000256291 12 6 -0.001173792 0.000192300 -0.001427207 13 1 0.000200717 -0.000520109 0.000051495 14 6 -0.003096589 0.007076454 -0.008847015 15 1 0.001313156 -0.001323503 0.000092522 16 1 0.000307613 0.000226262 -0.000581724 ------------------------------------------------------------------- Cartesian Forces: Max 0.009011180 RMS 0.003388478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012076916 RMS 0.002435893 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.46D-03 DEPred=-3.71D-03 R= 9.31D-01 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7324D+00 Trust test= 9.31D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01144 0.01309 0.01471 0.01665 0.01724 Eigenvalues --- 0.02340 0.02454 0.02627 0.03135 0.03645 Eigenvalues --- 0.04490 0.05368 0.06563 0.08564 0.10464 Eigenvalues --- 0.11400 0.11837 0.12281 0.12342 0.12564 Eigenvalues --- 0.13383 0.13899 0.15585 0.17337 0.19703 Eigenvalues --- 0.22245 0.28969 0.36196 0.38004 0.38350 Eigenvalues --- 0.39166 0.39231 0.39524 0.39647 0.40295 Eigenvalues --- 0.40367 0.40424 0.47872 0.53623 0.54953 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22754299D-04 EMin= 1.14397489D-02 Quartic linear search produced a step of 0.03613. Iteration 1 RMS(Cart)= 0.01738988 RMS(Int)= 0.00016137 Iteration 2 RMS(Cart)= 0.00020636 RMS(Int)= 0.00003489 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003489 Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000944 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000993 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 -0.00197 0.00065 -0.00635 -0.00569 2.02554 R2 2.03004 0.00200 0.00009 0.00024 0.00038 2.03041 R3 2.60904 0.00231 0.00005 0.00272 0.00281 2.61185 R4 4.15740 -0.00846 0.00000 0.00000 0.00000 4.15740 R5 4.71331 0.00230 0.00364 0.04495 0.04858 4.76188 R6 5.36587 0.00003 0.00721 0.01706 0.02425 5.39012 R7 4.72878 0.00076 0.00294 0.03709 0.04002 4.76881 R8 4.92408 -0.00373 0.00051 -0.01782 -0.01737 4.90671 R9 2.03186 0.00055 -0.00001 0.00160 0.00159 2.03345 R10 2.60869 0.00226 0.00021 -0.00029 -0.00006 2.60862 R11 5.31603 -0.00041 0.00841 0.04944 0.05785 5.37388 R12 5.33716 -0.00128 0.00767 0.03084 0.03846 5.37561 R13 2.02998 -0.00105 0.00055 -0.00363 -0.00308 2.02690 R14 2.02901 0.00032 0.00006 0.00126 0.00133 2.03034 R15 4.15740 -0.01208 0.00000 0.00000 0.00000 4.15740 R16 4.70656 0.00170 0.00412 0.03625 0.04039 4.74695 R17 4.73873 0.00145 0.00297 0.01676 0.01974 4.75847 R18 5.37242 -0.00299 0.00628 0.01194 0.01818 5.39060 R19 2.03022 -0.00197 0.00069 -0.00532 -0.00464 2.02558 R20 2.02894 0.00038 0.00009 0.00127 0.00136 2.03030 R21 2.60841 0.00228 0.00012 -0.00018 -0.00006 2.60835 R22 2.03180 0.00051 0.00000 0.00156 0.00156 2.03336 R23 2.60713 0.00172 0.00012 0.00499 0.00512 2.61225 R24 2.03034 -0.00204 0.00067 -0.00582 -0.00513 2.02521 R25 2.02883 0.00037 0.00006 0.00153 0.00160 2.03043 A1 2.01235 -0.00053 -0.00075 -0.00869 -0.00950 2.00285 A2 2.08563 0.00073 0.00009 0.00757 0.00761 2.09325 A3 2.09387 -0.00108 -0.00061 0.00157 0.00088 2.09475 A4 2.06334 -0.00210 -0.00038 -0.00326 -0.00371 2.05963 A5 2.12355 0.00384 0.00008 0.00694 0.00702 2.13057 A6 2.06469 -0.00161 -0.00034 -0.00279 -0.00320 2.06149 A7 2.08419 0.00176 -0.00025 0.00931 0.00902 2.09321 A8 2.09654 -0.00059 -0.00043 -0.00040 -0.00089 2.09565 A9 2.01123 -0.00145 -0.00065 -0.00622 -0.00694 2.00429 A10 2.01030 -0.00067 -0.00086 -0.00419 -0.00511 2.00520 A11 2.08625 0.00075 0.00015 0.00577 0.00588 2.09213 A12 2.09701 0.00008 -0.00061 0.00015 -0.00052 2.09649 A13 2.06449 -0.00109 -0.00045 -0.00194 -0.00244 2.06205 A14 2.12025 0.00221 0.00013 0.00846 0.00854 2.12879 A15 2.06644 -0.00119 -0.00035 -0.00538 -0.00577 2.06067 A16 2.08184 0.00188 -0.00026 0.01371 0.01339 2.09524 A17 2.09822 -0.00035 -0.00046 -0.00367 -0.00420 2.09402 A18 2.01154 -0.00120 -0.00067 -0.00808 -0.00882 2.00272 D1 -2.93475 0.00029 0.00210 0.00876 0.01088 -2.92387 D2 0.47895 0.00002 0.00546 0.00551 0.01098 0.48993 D3 -0.26000 -0.00199 -0.00155 0.00757 0.00598 -0.25402 D4 -3.12949 -0.00226 0.00181 0.00432 0.00608 -3.12341 D5 -0.48093 -0.00161 -0.00526 -0.00354 -0.00880 -0.48974 D6 3.12752 -0.00055 -0.00145 -0.00841 -0.00988 3.11764 D7 2.93297 -0.00180 -0.00189 -0.00672 -0.00863 2.92434 D8 0.25823 -0.00074 0.00191 -0.01160 -0.00970 0.24853 D9 2.93861 -0.00005 -0.00222 -0.00981 -0.01200 2.92661 D10 -0.47648 -0.00051 -0.00568 -0.00594 -0.01159 -0.48807 D11 0.26024 -0.00025 0.00164 -0.01293 -0.01131 0.24893 D12 3.12834 -0.00071 -0.00183 -0.00906 -0.01090 3.11744 D13 0.48384 0.00039 0.00549 0.00271 0.00825 0.49209 D14 -3.12540 0.00086 0.00150 0.00533 0.00685 -3.11855 D15 -2.93154 -0.00005 0.00201 0.00711 0.00915 -2.92239 D16 -0.25759 0.00041 -0.00198 0.00973 0.00776 -0.24984 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.050448 0.001800 NO RMS Displacement 0.017515 0.001200 NO Predicted change in Energy=-2.162655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885169 -0.053179 -1.527296 2 1 0 1.051848 -0.992849 -2.015297 3 1 0 1.625939 0.697701 -1.731941 4 6 0 -0.396286 0.319535 -1.167792 5 1 0 -0.560936 1.340516 -0.870507 6 6 0 -1.374862 -0.609080 -0.875158 7 1 0 -1.340919 -1.582187 -1.324994 8 1 0 -2.354542 -0.283287 -0.577765 9 6 0 -0.640855 -1.306411 1.078034 10 1 0 -0.812329 -0.364890 1.560816 11 1 0 -1.381448 -2.058630 1.278034 12 6 0 0.641628 -1.673907 0.723984 13 1 0 0.814202 -2.694328 0.429446 14 6 0 1.616506 -0.738654 0.431091 15 1 0 1.578154 0.234527 0.878280 16 1 0 2.598870 -1.060764 0.138405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071871 0.000000 3 H 1.074448 1.807714 0.000000 4 C 1.382131 2.130190 2.133229 0.000000 5 H 2.113049 3.058792 2.436740 1.076053 0.000000 6 C 2.417034 2.708527 3.383276 1.380424 2.112680 7 H 2.708184 2.559134 3.763740 2.129223 3.058941 8 H 3.383827 3.764767 4.258954 2.132204 2.437100 9 C 3.269111 3.540094 4.129259 2.783388 3.287768 10 H 3.537668 4.081430 4.232788 2.843735 2.980425 11 H 4.126653 4.231176 5.069683 3.550813 4.104102 12 C 2.784660 2.852329 3.553162 2.937668 3.615979 13 H 3.287788 2.988023 4.103215 3.619368 4.456551 14 C 2.200002 2.523543 2.596519 2.779842 3.279994 15 H 2.519880 3.186885 2.651427 2.844652 2.976100 16 H 2.593560 2.652607 2.745357 3.547158 4.094926 6 7 8 9 10 6 C 0.000000 7 H 1.072587 0.000000 8 H 1.074409 1.809122 0.000000 9 C 2.200000 2.518072 2.593295 0.000000 10 H 2.511979 3.176337 2.637918 1.071888 0.000000 11 H 2.595664 2.646582 2.746406 1.074389 1.809038 12 C 2.785201 2.852581 3.550410 1.380278 2.127864 13 H 3.292758 2.993237 4.107132 2.112858 3.058085 14 C 3.266705 3.541433 4.122424 2.415898 2.704666 15 H 3.536455 4.083607 4.225434 2.708946 2.557257 16 H 4.125757 4.235015 5.064944 3.382168 3.760820 11 12 13 14 15 11 H 0.000000 12 C 2.132562 0.000000 13 H 2.438257 1.076008 0.000000 14 C 3.383398 1.382343 2.113849 0.000000 15 H 3.765317 2.131433 3.059945 1.071695 0.000000 16 H 4.258805 2.132989 2.436858 1.074457 1.807499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076125 -1.203683 0.256555 2 1 0 -0.911646 -1.273083 1.313455 3 1 0 -1.367499 -2.124196 -0.214824 4 6 0 -1.434991 0.005945 -0.307626 5 1 0 -1.789855 0.004231 -1.323480 6 6 0 -1.065520 1.213319 0.250326 7 1 0 -0.900115 1.286018 1.307586 8 1 0 -1.343460 2.134672 -0.227392 9 6 0 1.076853 1.203671 -0.249818 10 1 0 0.905667 1.275754 -1.305490 11 1 0 1.365355 2.123096 0.225299 12 6 0 1.437628 -0.006674 0.307023 13 1 0 1.797106 -0.011781 1.321195 14 6 0 1.063223 -1.212179 -0.256404 15 1 0 0.894177 -1.281467 -1.312411 16 1 0 1.343862 -2.135644 0.215731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5564235 3.6709821 2.3327446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7621673564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615150978 A.U. after 14 cycles Convg = 0.3237D-08 -V/T = 2.0021 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 0.003634397 -0.002086013 0.011107668 2 1 -0.000141875 -0.001144024 0.000225905 3 1 -0.000210506 0.000181328 0.000188715 4 6 0.000185920 0.000327079 -0.001086266 5 1 -0.000045498 -0.000065962 0.000025958 6 6 0.003080613 -0.003105469 0.010041517 7 1 0.000496258 -0.000347682 0.000091311 8 1 0.000113218 0.000225047 -0.000114706 9 6 -0.004136721 0.002610402 -0.009976265 10 1 0.000037481 0.000798435 0.000212178 11 1 0.000210649 -0.000110183 -0.000025062 12 6 0.000877880 0.000299070 0.000397221 13 1 -0.000023052 0.000081283 -0.000032561 14 6 -0.003230014 0.001715104 -0.011474534 15 1 -0.000781470 0.000887581 0.000244441 16 1 -0.000067280 -0.000265994 0.000174482 ------------------------------------------------------------------- Cartesian Forces: Max 0.011474534 RMS 0.003341667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007849490 RMS 0.001583221 Search for a local minimum. Step number 7 out of a maximum of 69 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 6 7 DE= -1.29D-04 DEPred=-2.16D-04 R= 5.95D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.4000D+00 3.6004D-01 Trust test= 5.95D-01 RLast= 1.20D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01131 0.01302 0.01562 0.01672 0.01735 Eigenvalues --- 0.02337 0.02452 0.02627 0.03117 0.03646 Eigenvalues --- 0.04551 0.05391 0.06668 0.08861 0.10403 Eigenvalues --- 0.11479 0.12280 0.12339 0.12527 0.12915 Eigenvalues --- 0.13689 0.14375 0.15623 0.17342 0.19647 Eigenvalues --- 0.21987 0.29128 0.36241 0.37688 0.38200 Eigenvalues --- 0.39169 0.39237 0.39579 0.40294 0.40333 Eigenvalues --- 0.40367 0.42715 0.47905 0.53321 0.54876 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.01657374D-05. DIIS coeffs: 0.71361 0.28639 Iteration 1 RMS(Cart)= 0.01088752 RMS(Int)= 0.00005931 Iteration 2 RMS(Cart)= 0.00005472 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02554 0.00165 0.00163 0.00085 0.00249 2.02803 R2 2.03041 0.00106 -0.00011 -0.00002 -0.00014 2.03027 R3 2.61185 0.00045 -0.00081 -0.00236 -0.00315 2.60870 R4 4.15740 -0.00598 0.00000 0.00000 0.00000 4.15740 R5 4.76188 -0.00039 -0.01391 -0.00856 -0.02246 4.73942 R6 5.39012 -0.00097 -0.00694 -0.00020 -0.00718 5.38294 R7 4.76881 -0.00107 -0.01146 -0.01419 -0.02564 4.74316 R8 4.90671 -0.00204 0.00498 -0.00342 0.00158 4.90829 R9 2.03345 -0.00005 -0.00046 0.00044 -0.00002 2.03343 R10 2.60862 0.00112 0.00002 0.00347 0.00349 2.61211 R11 5.37388 -0.00150 -0.01657 0.01095 -0.00563 5.36825 R12 5.37561 -0.00130 -0.01101 0.01049 -0.00055 5.37507 R13 2.02690 0.00097 0.00088 -0.00077 0.00010 2.02700 R14 2.03034 -0.00007 -0.00038 0.00014 -0.00024 2.03010 R15 4.15740 -0.00785 0.00000 0.00000 0.00000 4.15740 R16 4.74695 0.00008 -0.01157 0.01907 0.00751 4.75446 R17 4.75847 -0.00022 -0.00565 0.00786 0.00223 4.76069 R18 5.39060 -0.00227 -0.00521 -0.00623 -0.01144 5.37916 R19 2.02558 0.00112 0.00133 -0.00051 0.00082 2.02639 R20 2.03030 -0.00007 -0.00039 0.00017 -0.00022 2.03008 R21 2.60835 0.00115 0.00002 0.00357 0.00359 2.61193 R22 2.03336 -0.00007 -0.00045 0.00048 0.00004 2.03340 R23 2.61225 -0.00061 -0.00146 -0.00210 -0.00354 2.60870 R24 2.02521 0.00145 0.00147 0.00116 0.00263 2.02784 R25 2.03043 -0.00003 -0.00046 0.00023 -0.00023 2.03020 A1 2.00285 0.00045 0.00272 0.00137 0.00408 2.00692 A2 2.09325 -0.00034 -0.00218 -0.00033 -0.00251 2.09074 A3 2.09475 -0.00119 -0.00025 0.00128 0.00103 2.09578 A4 2.05963 -0.00074 0.00106 0.00071 0.00177 2.06140 A5 2.13057 0.00122 -0.00201 0.00111 -0.00090 2.12967 A6 2.06149 -0.00059 0.00092 -0.00197 -0.00106 2.06043 A7 2.09321 0.00021 -0.00258 0.00063 -0.00195 2.09126 A8 2.09565 -0.00068 0.00025 -0.00170 -0.00145 2.09420 A9 2.00429 -0.00018 0.00199 -0.00012 0.00186 2.00615 A10 2.00520 -0.00011 0.00146 -0.00041 0.00104 2.00624 A11 2.09213 0.00025 -0.00168 0.00027 -0.00141 2.09072 A12 2.09649 -0.00055 0.00015 -0.00214 -0.00200 2.09449 A13 2.06205 -0.00032 0.00070 -0.00194 -0.00125 2.06079 A14 2.12879 0.00049 -0.00245 0.00248 0.00006 2.12884 A15 2.06067 -0.00037 0.00165 -0.00043 0.00121 2.06188 A16 2.09524 -0.00043 -0.00384 -0.00128 -0.00510 2.09013 A17 2.09402 -0.00034 0.00120 0.00040 0.00159 2.09561 A18 2.00272 0.00027 0.00253 0.00213 0.00465 2.00737 D1 -2.92387 0.00080 -0.00312 0.00044 -0.00266 -2.92653 D2 0.48993 0.00136 -0.00315 0.00140 -0.00172 0.48821 D3 -0.25402 -0.00169 -0.00171 0.00639 0.00469 -0.24933 D4 -3.12341 -0.00114 -0.00174 0.00735 0.00564 -3.11777 D5 -0.48974 -0.00189 0.00252 -0.00250 0.00003 -0.48971 D6 3.11764 -0.00025 0.00283 0.00045 0.00327 3.12091 D7 2.92434 -0.00132 0.00247 -0.00194 0.00055 2.92489 D8 0.24853 0.00032 0.00278 0.00101 0.00379 0.25232 D9 2.92661 -0.00058 0.00344 -0.00482 -0.00138 2.92523 D10 -0.48807 -0.00149 0.00332 -0.00444 -0.00113 -0.48920 D11 0.24893 0.00046 0.00324 0.00086 0.00410 0.25304 D12 3.11744 -0.00045 0.00312 0.00124 0.00436 3.12180 D13 0.49209 0.00140 -0.00236 -0.00053 -0.00288 0.48921 D14 -3.11855 0.00027 -0.00196 0.00306 0.00110 -3.11745 D15 -2.92239 0.00050 -0.00262 -0.00038 -0.00299 -2.92538 D16 -0.24984 -0.00063 -0.00222 0.00322 0.00099 -0.24885 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.027616 0.001800 NO RMS Displacement 0.010872 0.001200 NO Predicted change in Energy=-3.709497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883793 -0.043415 -1.523321 2 1 0 1.055301 -0.985512 -2.007852 3 1 0 1.622931 0.710480 -1.722297 4 6 0 -0.399424 0.322142 -1.169205 5 1 0 -0.572651 1.342154 -0.873506 6 6 0 -1.374015 -0.613707 -0.877598 7 1 0 -1.330338 -1.586918 -1.326499 8 1 0 -2.357119 -0.292483 -0.587074 9 6 0 -0.640287 -1.300534 1.079418 10 1 0 -0.804738 -0.355896 1.559506 11 1 0 -1.381710 -2.049631 1.287271 12 6 0 0.641539 -1.676478 0.724452 13 1 0 0.807278 -2.699345 0.434437 14 6 0 1.619345 -0.748702 0.426432 15 1 0 1.580541 0.227337 0.870685 16 1 0 2.599693 -1.075377 0.132493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073187 0.000000 3 H 1.074372 1.811114 0.000000 4 C 1.380462 2.128265 2.132285 0.000000 5 H 2.112651 3.058594 2.437220 1.076044 0.000000 6 C 2.416586 2.705049 3.383589 1.382272 2.113668 7 H 2.706200 2.552882 3.762512 2.129754 3.059208 8 H 3.382618 3.760786 4.258575 2.132887 2.436884 9 C 3.267632 3.536310 4.125038 2.783415 3.286683 10 H 3.528825 4.072125 4.219119 2.840754 2.976035 11 H 4.129993 4.234290 5.069871 3.553094 4.102163 12 C 2.788918 2.848529 3.556301 2.943472 3.624896 13 H 3.300399 2.993913 4.116272 3.627283 4.466389 14 C 2.200001 2.509973 2.597357 2.787149 3.296417 15 H 2.507993 3.167468 2.637949 2.844363 2.986847 16 H 2.598265 2.640890 2.753833 3.555585 4.113424 6 7 8 9 10 6 C 0.000000 7 H 1.072641 0.000000 8 H 1.074282 1.810135 0.000000 9 C 2.200000 2.519250 2.596320 0.000000 10 H 2.515953 3.181304 2.649852 1.072320 0.000000 11 H 2.597807 2.654908 2.748120 1.074271 1.809903 12 C 2.785409 2.846528 3.553518 1.382176 2.129077 13 H 3.290800 2.984592 4.104860 2.113792 3.058779 14 C 3.267862 3.532139 4.128874 2.415956 2.704502 15 H 3.534579 4.073372 4.230891 2.703708 2.550332 16 H 4.125988 4.223207 5.069584 3.383021 3.760874 11 12 13 14 15 11 H 0.000000 12 C 2.132967 0.000000 13 H 2.437442 1.076027 0.000000 14 C 3.382277 1.380467 2.112942 0.000000 15 H 3.759397 2.127821 3.058384 1.073088 0.000000 16 H 4.258434 2.132160 2.437456 1.074336 1.811260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071377 1.209093 0.248892 2 1 0 0.897974 1.280824 1.305545 3 1 0 1.357034 2.128672 -0.227606 4 6 0 1.439108 -0.000619 -0.305228 5 1 0 1.800505 -0.005049 -1.318758 6 6 0 1.069958 -1.207473 0.258603 7 1 0 0.897807 -1.272039 1.315370 8 1 0 1.358126 -2.129870 -0.210678 9 6 0 -1.068470 -1.207783 -0.258240 10 1 0 -0.892782 -1.271133 -1.314171 11 1 0 -1.357732 -2.130771 0.209177 12 6 0 -1.440447 -0.001557 0.304844 13 1 0 -1.805106 -0.006318 1.317185 14 6 0 -1.071641 1.208152 -0.248578 15 1 0 -0.896125 1.279180 -1.304830 16 1 0 -1.359014 2.127625 0.227011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605227 3.6648405 2.3302448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7197854210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615175717 A.U. after 14 cycles Convg = 0.3336D-08 -V/T = 2.0022 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 0.003943368 -0.004059697 0.009346381 2 1 -0.000078441 0.000204282 0.000025323 3 1 -0.000098078 -0.000042641 0.000047356 4 6 -0.000593636 -0.000071252 -0.000096193 5 1 -0.000000888 -0.000036837 0.000013749 6 6 0.004090481 -0.002779205 0.010687271 7 1 0.000256290 -0.000280655 0.000105998 8 1 -0.000003348 0.000062538 -0.000041460 9 6 -0.003612684 0.002763128 -0.010821893 10 1 -0.000031726 0.000487715 0.000042473 11 1 0.000016810 -0.000051328 -0.000023985 12 6 -0.000456635 -0.000189773 0.000145974 13 1 -0.000021838 0.000042229 -0.000029300 14 6 -0.003444439 0.004091214 -0.009435295 15 1 0.000109814 -0.000172792 0.000036779 16 1 -0.000075050 0.000033074 -0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.010821893 RMS 0.003274401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009032230 RMS 0.001718163 Search for a local minimum. Step number 8 out of a maximum of 69 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 6 7 8 DE= -2.47D-05 DEPred=-3.71D-05 R= 6.67D-01 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.4000D+00 1.2544D-01 Trust test= 6.67D-01 RLast= 4.18D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01172 0.01494 0.01568 0.01664 0.02315 Eigenvalues --- 0.02392 0.02453 0.02696 0.03028 0.03668 Eigenvalues --- 0.04504 0.05627 0.06624 0.08717 0.10835 Eigenvalues --- 0.11537 0.12281 0.12335 0.12533 0.12810 Eigenvalues --- 0.13590 0.13985 0.15827 0.17296 0.19580 Eigenvalues --- 0.22087 0.30517 0.36398 0.38062 0.38810 Eigenvalues --- 0.39175 0.39302 0.39573 0.40278 0.40329 Eigenvalues --- 0.40412 0.41857 0.47894 0.53144 0.54933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.20592490D-05. DIIS coeffs: 0.43071 0.38279 0.18651 Iteration 1 RMS(Cart)= 0.00702470 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02803 -0.00001 -0.00035 0.00010 -0.00026 2.02777 R2 2.03027 0.00123 0.00001 -0.00025 -0.00025 2.03002 R3 2.60870 0.00143 0.00127 0.00055 0.00181 2.61051 R4 4.15740 -0.00653 0.00000 0.00000 0.00000 4.15740 R5 4.73942 0.00095 0.00373 0.00392 0.00764 4.74706 R6 5.38294 -0.00085 -0.00043 -0.00533 -0.00576 5.37718 R7 4.74316 0.00002 0.00713 -0.00035 0.00680 4.74996 R8 4.90829 -0.00244 0.00234 -0.00313 -0.00078 4.90751 R9 2.03343 -0.00003 -0.00029 0.00025 -0.00004 2.03339 R10 2.61211 0.00053 -0.00198 0.00000 -0.00197 2.61014 R11 5.36825 -0.00126 -0.00758 0.01156 0.00398 5.37223 R12 5.37507 -0.00168 -0.00686 0.00491 -0.00194 5.37312 R13 2.02700 0.00090 0.00052 0.00028 0.00080 2.02780 R14 2.03010 0.00001 -0.00011 0.00009 -0.00002 2.03008 R15 4.15740 -0.00903 0.00000 0.00000 0.00000 4.15740 R16 4.75446 -0.00003 -0.01181 0.00160 -0.01020 4.74426 R17 4.76069 -0.00019 -0.00495 -0.00872 -0.01368 4.74701 R18 5.37916 -0.00241 0.00312 -0.00495 -0.00182 5.37734 R19 2.02639 0.00077 0.00040 0.00095 0.00135 2.02774 R20 2.03008 0.00002 -0.00013 0.00011 -0.00001 2.03006 R21 2.61193 0.00036 -0.00203 0.00022 -0.00181 2.61012 R22 2.03340 -0.00004 -0.00031 0.00031 -0.00001 2.03339 R23 2.60870 0.00027 0.00106 0.00079 0.00186 2.61056 R24 2.02784 -0.00020 -0.00054 0.00033 -0.00021 2.02763 R25 2.03020 -0.00008 -0.00017 0.00002 -0.00014 2.03006 A1 2.00692 -0.00001 -0.00055 0.00084 0.00030 2.00722 A2 2.09074 0.00031 0.00001 -0.00073 -0.00072 2.09002 A3 2.09578 -0.00131 -0.00075 0.00008 -0.00066 2.09512 A4 2.06140 -0.00109 -0.00032 0.00017 -0.00014 2.06125 A5 2.12967 0.00175 -0.00080 0.00011 -0.00069 2.12898 A6 2.06043 -0.00071 0.00120 -0.00057 0.00063 2.06106 A7 2.09126 0.00039 -0.00057 -0.00049 -0.00106 2.09019 A8 2.09420 -0.00057 0.00099 -0.00029 0.00070 2.09491 A9 2.00615 -0.00049 0.00024 0.00113 0.00137 2.00753 A10 2.00624 -0.00023 0.00036 0.00089 0.00125 2.00749 A11 2.09072 0.00023 -0.00029 -0.00035 -0.00064 2.09008 A12 2.09449 -0.00031 0.00124 -0.00062 0.00062 2.09511 A13 2.06079 -0.00036 0.00117 -0.00064 0.00053 2.06132 A14 2.12884 0.00053 -0.00163 0.00169 0.00007 2.12891 A15 2.06188 -0.00037 0.00038 -0.00107 -0.00069 2.06119 A16 2.09013 0.00076 0.00041 -0.00082 -0.00042 2.08971 A17 2.09561 -0.00044 -0.00012 -0.00055 -0.00067 2.09495 A18 2.00737 -0.00051 -0.00100 0.00114 0.00014 2.00751 D1 -2.92653 0.00059 -0.00051 0.00122 0.00070 -2.92583 D2 0.48821 0.00092 -0.00107 0.00252 0.00144 0.48965 D3 -0.24933 -0.00186 -0.00379 0.00192 -0.00185 -0.25118 D4 -3.11777 -0.00153 -0.00434 0.00322 -0.00111 -3.11888 D5 -0.48971 -0.00197 0.00162 -0.00077 0.00085 -0.48885 D6 3.12091 -0.00025 -0.00002 -0.00193 -0.00195 3.11896 D7 2.92489 -0.00158 0.00129 0.00041 0.00171 2.92660 D8 0.25232 0.00014 -0.00035 -0.00074 -0.00109 0.25123 D9 2.92523 -0.00043 0.00303 -0.00198 0.00104 2.92626 D10 -0.48920 -0.00131 0.00280 -0.00225 0.00055 -0.48865 D11 0.25304 0.00038 -0.00023 -0.00204 -0.00227 0.25077 D12 3.12180 -0.00050 -0.00045 -0.00231 -0.00276 3.11904 D13 0.48921 0.00115 0.00010 -0.00004 0.00005 0.48926 D14 -3.11745 0.00055 -0.00191 -0.00029 -0.00220 -3.11965 D15 -2.92538 0.00027 -0.00001 -0.00024 -0.00025 -2.92563 D16 -0.24885 -0.00032 -0.00201 -0.00050 -0.00251 -0.25136 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.016491 0.001800 NO RMS Displacement 0.007023 0.001200 NO Predicted change in Energy=-1.272333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883657 -0.048130 -1.524753 2 1 0 1.050379 -0.991860 -2.007468 3 1 0 1.624427 0.702891 -1.727782 4 6 0 -0.398783 0.323409 -1.170302 5 1 0 -0.567794 1.344837 -0.877135 6 6 0 -1.375038 -0.608004 -0.875033 7 1 0 -1.333233 -1.583072 -1.321085 8 1 0 -2.356601 -0.283756 -0.582696 9 6 0 -0.639859 -1.306202 1.077410 10 1 0 -0.808034 -0.361779 1.558229 11 1 0 -1.379936 -2.057815 1.280895 12 6 0 0.642989 -1.676703 0.724159 13 1 0 0.813416 -2.698366 0.432633 14 6 0 1.618547 -0.744353 0.428503 15 1 0 1.575175 0.230772 0.874070 16 1 0 2.600828 -1.067756 0.137695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073050 0.000000 3 H 1.074241 1.811060 0.000000 4 C 1.381423 2.128579 2.132644 0.000000 5 H 2.113403 3.058805 2.437525 1.076023 0.000000 6 C 2.416050 2.704145 3.382665 1.381227 2.113110 7 H 2.704095 2.549953 3.760158 2.128521 3.058698 8 H 3.382641 3.760172 4.258319 2.132365 2.436973 9 C 3.267277 3.531599 4.127051 2.786747 3.294456 10 H 3.530576 4.069999 4.224720 2.842860 2.983496 11 H 4.127269 4.225639 5.069501 3.555455 4.110317 12 C 2.787073 2.845481 3.554955 2.945289 3.627650 13 H 3.295459 2.987040 4.110193 3.629044 4.468861 14 C 2.200000 2.513570 2.596944 2.786739 3.293856 15 H 2.512038 3.173878 2.644797 2.843334 2.983316 16 H 2.598471 2.647901 2.751101 3.555822 4.109824 6 7 8 9 10 6 C 0.000000 7 H 1.073064 0.000000 8 H 1.074274 1.811276 0.000000 9 C 2.200000 2.512012 2.597797 0.000000 10 H 2.510554 3.171410 2.643427 1.073035 0.000000 11 H 2.598076 2.645348 2.752114 1.074264 1.811222 12 C 2.787824 2.845566 3.556081 1.381216 2.128419 13 H 3.296807 2.987894 4.112207 2.113261 3.058710 14 C 3.267927 3.532353 4.127527 2.416020 2.703874 15 H 3.530816 4.070328 4.224425 2.703704 2.549289 16 H 4.128499 4.227343 5.070476 3.382599 3.759875 11 12 13 14 15 11 H 0.000000 12 C 2.132470 0.000000 13 H 2.437345 1.076024 0.000000 14 C 3.382700 1.381449 2.113391 0.000000 15 H 3.759764 2.128358 3.058594 1.072977 0.000000 16 H 4.258358 2.132578 2.437359 1.074261 1.811184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068731 -1.209202 0.254301 2 1 0 -0.893984 -1.275462 1.310951 3 1 0 -1.354909 -2.130986 -0.217304 4 6 0 -1.440562 -0.001852 -0.304604 5 1 0 -1.803856 -0.002684 -1.317443 6 6 0 -1.072234 1.206845 0.253227 7 1 0 -0.896918 1.274489 1.309710 8 1 0 -1.361215 2.127328 -0.219282 9 6 0 1.068718 1.209269 -0.253051 10 1 0 0.891622 1.276213 -1.309252 11 1 0 1.355805 2.130666 0.218809 12 6 0 1.441087 0.001618 0.304336 13 1 0 1.806281 0.001625 1.316493 14 6 0 1.071725 -1.206749 -0.254074 15 1 0 0.895447 -1.273073 -1.310391 16 1 0 1.361709 -2.127688 0.216901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620508 3.6630453 2.3296348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7117026068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615184608 A.U. after 15 cycles Convg = 0.4412D-08 -V/T = 2.0022 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 0.003763218 -0.003700897 0.010035564 2 1 0.000023686 0.000077690 0.000081099 3 1 -0.000016939 0.000011333 -0.000036097 4 6 0.000048817 0.000037970 0.000062330 5 1 0.000022222 -0.000011174 -0.000003753 6 6 0.003825011 -0.003757356 0.009834524 7 1 -0.000052898 0.000116726 0.000032585 8 1 0.000012845 -0.000044595 0.000003989 9 6 -0.003769128 0.003791440 -0.009862103 10 1 0.000001071 -0.000144582 0.000045866 11 1 -0.000004754 0.000029855 -0.000002942 12 6 0.000018843 -0.000051196 -0.000136625 13 1 -0.000014063 0.000024070 -0.000017721 14 6 -0.003920757 0.003627464 -0.009981686 15 1 0.000072634 -0.000040399 -0.000033698 16 1 -0.000009809 0.000033651 -0.000021335 ------------------------------------------------------------------- Cartesian Forces: Max 0.010035564 RMS 0.003253664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009308604 RMS 0.001771908 Search for a local minimum. Step number 9 out of a maximum of 69 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 6 7 8 9 DE= -8.89D-06 DEPred=-1.27D-05 R= 6.99D-01 SS= 1.41D+00 RLast= 2.28D-02 DXNew= 2.4000D+00 6.8380D-02 Trust test= 6.99D-01 RLast= 2.28D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01172 0.01339 0.01582 0.01663 0.02303 Eigenvalues --- 0.02441 0.02563 0.02882 0.03058 0.03833 Eigenvalues --- 0.04512 0.05679 0.06777 0.08934 0.11026 Eigenvalues --- 0.12246 0.12310 0.12388 0.12511 0.12922 Eigenvalues --- 0.13705 0.14580 0.15835 0.17360 0.19576 Eigenvalues --- 0.21903 0.30752 0.36366 0.38147 0.39167 Eigenvalues --- 0.39234 0.39562 0.40196 0.40313 0.40362 Eigenvalues --- 0.40830 0.43121 0.47888 0.52736 0.54682 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.27824223D-06. DIIS coeffs: 0.83925 0.13192 0.03946 -0.01063 Iteration 1 RMS(Cart)= 0.00104187 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02777 0.00020 -0.00009 -0.00013 -0.00022 2.02755 R2 2.03002 0.00134 0.00005 -0.00005 -0.00001 2.03002 R3 2.61051 0.00111 -0.00017 0.00003 -0.00014 2.61037 R4 4.15740 -0.00684 0.00000 0.00000 0.00000 4.15740 R5 4.74706 0.00074 -0.00006 0.00042 0.00035 4.74742 R6 5.37718 -0.00066 0.00139 -0.00226 -0.00087 5.37631 R7 4.74996 -0.00029 0.00007 -0.00147 -0.00140 4.74856 R8 4.90751 -0.00244 -0.00010 0.00105 0.00094 4.90846 R9 2.03339 -0.00002 0.00002 -0.00008 -0.00005 2.03334 R10 2.61014 0.00113 0.00022 -0.00008 0.00013 2.61027 R11 5.37223 -0.00141 0.00014 0.00185 0.00199 5.37422 R12 5.37312 -0.00163 0.00074 0.00064 0.00138 5.37450 R13 2.02780 0.00029 -0.00016 -0.00009 -0.00026 2.02754 R14 2.03008 -0.00002 0.00002 -0.00006 -0.00004 2.03004 R15 4.15740 -0.00931 0.00000 0.00000 0.00000 4.15740 R16 4.74426 0.00053 0.00185 0.00133 0.00318 4.74744 R17 4.74701 0.00043 0.00234 -0.00086 0.00148 4.74850 R18 5.37734 -0.00256 0.00082 -0.00208 -0.00126 5.37607 R19 2.02774 -0.00002 -0.00029 0.00004 -0.00025 2.02749 R20 2.03006 -0.00002 0.00002 -0.00004 -0.00002 2.03004 R21 2.61012 0.00081 0.00019 -0.00005 0.00013 2.61025 R22 2.03339 -0.00002 0.00002 -0.00008 -0.00007 2.03332 R23 2.61056 -0.00017 -0.00014 -0.00007 -0.00022 2.61035 R24 2.02763 -0.00002 -0.00010 -0.00001 -0.00010 2.02753 R25 2.03006 -0.00001 0.00005 -0.00005 -0.00001 2.03005 A1 2.00722 -0.00002 -0.00027 0.00027 0.00000 2.00722 A2 2.09002 0.00024 0.00027 0.00010 0.00037 2.09039 A3 2.09512 -0.00124 0.00009 -0.00033 -0.00024 2.09488 A4 2.06125 -0.00121 -0.00007 -0.00001 -0.00008 2.06118 A5 2.12898 0.00193 0.00021 -0.00023 -0.00002 2.12896 A6 2.06106 -0.00075 -0.00011 0.00023 0.00012 2.06119 A7 2.09019 0.00074 0.00032 -0.00021 0.00011 2.09030 A8 2.09491 -0.00058 -0.00008 0.00017 0.00009 2.09500 A9 2.00753 -0.00073 -0.00035 0.00004 -0.00030 2.00722 A10 2.00749 -0.00043 -0.00029 -0.00004 -0.00032 2.00717 A11 2.09008 0.00053 0.00021 0.00006 0.00026 2.09034 A12 2.09511 -0.00034 -0.00005 -0.00003 -0.00008 2.09503 A13 2.06132 -0.00039 -0.00008 0.00002 -0.00005 2.06127 A14 2.12891 0.00060 0.00008 -0.00022 -0.00014 2.12877 A15 2.06119 -0.00039 0.00001 0.00007 0.00009 2.06128 A16 2.08971 0.00072 0.00036 0.00038 0.00073 2.09044 A17 2.09495 -0.00040 0.00002 0.00007 0.00008 2.09503 A18 2.00751 -0.00051 -0.00025 -0.00015 -0.00040 2.00711 D1 -2.92583 0.00059 0.00008 -0.00057 -0.00049 -2.92632 D2 0.48965 0.00085 -0.00007 -0.00056 -0.00063 0.48902 D3 -0.25118 -0.00188 0.00023 -0.00039 -0.00017 -0.25135 D4 -3.11888 -0.00162 0.00008 -0.00039 -0.00031 -3.11919 D5 -0.48885 -0.00188 -0.00023 0.00016 -0.00006 -0.48892 D6 3.11896 -0.00031 0.00011 0.00014 0.00026 3.11921 D7 2.92660 -0.00154 -0.00038 0.00020 -0.00018 2.92642 D8 0.25123 0.00002 -0.00004 0.00018 0.00014 0.25137 D9 2.92626 -0.00037 -0.00025 0.00044 0.00018 2.92645 D10 -0.48865 -0.00121 -0.00018 -0.00008 -0.00026 -0.48891 D11 0.25077 0.00033 0.00013 0.00048 0.00061 0.25137 D12 3.11904 -0.00050 0.00020 -0.00004 0.00016 3.11921 D13 0.48926 0.00114 0.00016 -0.00048 -0.00032 0.48894 D14 -3.11965 0.00053 0.00040 0.00018 0.00058 -3.11907 D15 -2.92563 0.00031 0.00022 -0.00101 -0.00078 -2.92641 D16 -0.25136 -0.00030 0.00046 -0.00034 0.00012 -0.25124 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002608 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-6.299939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883818 -0.047863 -1.524612 2 1 0 1.051385 -0.991510 -2.006935 3 1 0 1.624074 0.703659 -1.727643 4 6 0 -0.398727 0.323106 -1.170243 5 1 0 -0.568092 1.344435 -0.877040 6 6 0 -1.374699 -0.608794 -0.875250 7 1 0 -1.332605 -1.583641 -1.321429 8 1 0 -2.356497 -0.285091 -0.583177 9 6 0 -0.639994 -1.305378 1.077946 10 1 0 -0.807590 -0.361433 1.559609 11 1 0 -1.380385 -2.056688 1.281351 12 6 0 0.642542 -1.676517 0.723956 13 1 0 0.812045 -2.697980 0.431323 14 6 0 1.618396 -0.744551 0.428597 15 1 0 1.576198 0.230541 0.874216 16 1 0 2.600268 -1.068183 0.136672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072932 0.000000 3 H 1.074238 1.810960 0.000000 4 C 1.381346 2.128637 2.132426 0.000000 5 H 2.113264 3.058759 2.437153 1.075995 0.000000 6 C 2.416032 2.704268 3.382565 1.381296 2.113225 7 H 2.704150 2.550284 3.760147 2.128537 3.058690 8 H 3.382635 3.760290 4.258213 2.132467 2.437232 9 C 3.267515 3.532106 4.127174 2.786489 3.293728 10 H 3.531516 4.070997 4.225332 2.843915 2.984058 11 H 4.127398 4.226220 5.069549 3.554910 4.109271 12 C 2.786895 2.845023 3.555134 2.944609 3.626979 13 H 3.294534 2.985704 4.109948 3.627388 4.467405 14 C 2.200001 2.512828 2.597443 2.786568 3.293824 15 H 2.512225 3.173305 2.644957 2.844065 2.984231 16 H 2.597521 2.645745 2.751008 3.554951 4.109360 6 7 8 9 10 6 C 0.000000 7 H 1.072928 0.000000 8 H 1.074253 1.810967 0.000000 9 C 2.200000 2.512796 2.597442 0.000000 10 H 2.512238 3.173297 2.645085 1.072902 0.000000 11 H 2.597568 2.645850 2.750967 1.074253 1.810914 12 C 2.786890 2.844896 3.555124 1.381286 2.128531 13 H 3.294492 2.985534 4.109854 2.113262 3.058708 14 C 3.267577 3.532006 4.127295 2.415886 2.703955 15 H 3.531700 4.071026 4.225632 2.704082 2.550028 16 H 4.127394 4.226020 5.069609 3.382536 3.760018 11 12 13 14 15 11 H 0.000000 12 C 2.132476 0.000000 13 H 2.437324 1.075989 0.000000 14 C 3.382540 1.381336 2.113314 0.000000 15 H 3.760128 2.128653 3.058811 1.072922 0.000000 16 H 4.258289 2.132525 2.437375 1.074258 1.810904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070294 1.208098 0.253685 2 1 0 0.895400 1.275287 1.310132 3 1 0 1.357898 2.129161 -0.218451 4 6 0 1.440273 0.000078 -0.304814 5 1 0 1.803295 0.000090 -1.317720 6 6 0 1.070500 -1.207934 0.253714 7 1 0 0.895544 -1.274997 1.310155 8 1 0 1.358208 -2.129051 -0.218288 9 6 0 -1.070193 -1.208008 -0.253666 10 1 0 -0.894620 -1.274976 -1.309984 11 1 0 -1.357930 -2.129248 0.218078 12 6 0 -1.440552 -0.000137 0.304757 13 1 0 -1.804135 -0.000207 1.317456 14 6 0 -1.070417 1.207878 -0.253621 15 1 0 -0.894862 1.275051 -1.309950 16 1 0 -1.358229 2.129041 0.218241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618074 3.6638371 2.3300696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7210104574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615185294 A.U. after 13 cycles Convg = 0.4480D-08 -V/T = 2.0022 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 0.003717151 -0.003590059 0.010037834 2 1 0.000000381 0.000013876 0.000015586 3 1 0.000015549 -0.000000938 -0.000010753 4 6 0.000022206 -0.000001357 -0.000002737 5 1 0.000000873 0.000001126 -0.000003785 6 6 0.003797459 -0.003587616 0.009999806 7 1 -0.000005742 0.000007570 0.000016864 8 1 -0.000002133 -0.000005520 -0.000004440 9 6 -0.003784136 0.003576227 -0.010006392 10 1 -0.000000117 -0.000006217 0.000014662 11 1 -0.000002626 0.000002265 0.000002576 12 6 0.000008193 0.000030205 -0.000043757 13 1 0.000003864 0.000001605 0.000001508 14 6 -0.003771795 0.003582362 -0.010039014 15 1 0.000001160 -0.000022989 0.000013810 16 1 -0.000000287 -0.000000539 0.000008231 ------------------------------------------------------------------- Cartesian Forces: Max 0.010039014 RMS 0.003259077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009189351 RMS 0.001746337 Search for a local minimum. Step number 10 out of a maximum of 69 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 6 7 8 9 10 DE= -6.86D-07 DEPred=-6.30D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.25D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01148 0.01198 0.01592 0.01655 0.02308 Eigenvalues --- 0.02440 0.02572 0.02891 0.03106 0.03810 Eigenvalues --- 0.04542 0.05673 0.06781 0.08960 0.11088 Eigenvalues --- 0.12083 0.12312 0.12324 0.12603 0.12898 Eigenvalues --- 0.13725 0.14712 0.15903 0.17370 0.19719 Eigenvalues --- 0.22261 0.30687 0.36441 0.38141 0.39165 Eigenvalues --- 0.39247 0.39557 0.40202 0.40314 0.40380 Eigenvalues --- 0.40880 0.42257 0.47926 0.53029 0.54852 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.70758456D-06. DIIS coeffs: 1.10873 -0.07235 -0.01180 -0.01535 -0.00923 Iteration 1 RMS(Cart)= 0.00024395 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02755 0.00028 -0.00003 -0.00002 -0.00005 2.02750 R2 2.03002 0.00135 -0.00001 0.00004 0.00003 2.03004 R3 2.61037 0.00110 0.00000 -0.00009 -0.00009 2.61027 R4 4.15740 -0.00673 0.00000 0.00000 0.00000 4.15740 R5 4.74742 0.00069 0.00021 0.00049 0.00070 4.74812 R6 5.37631 -0.00068 -0.00026 -0.00065 -0.00091 5.37541 R7 4.74856 -0.00027 -0.00017 -0.00017 -0.00033 4.74822 R8 4.90846 -0.00244 -0.00005 0.00011 0.00006 4.90852 R9 2.03334 0.00000 0.00001 -0.00002 -0.00001 2.03333 R10 2.61027 0.00110 0.00003 0.00000 0.00003 2.61030 R11 5.37422 -0.00142 0.00076 0.00017 0.00092 5.37515 R12 5.37450 -0.00161 0.00042 0.00015 0.00058 5.37508 R13 2.02754 0.00044 -0.00002 -0.00002 -0.00005 2.02749 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R15 4.15740 -0.00919 0.00000 0.00000 0.00000 4.15740 R16 4.74744 0.00039 0.00053 0.00012 0.00066 4.74810 R17 4.74850 0.00030 -0.00010 -0.00023 -0.00033 4.74816 R18 5.37607 -0.00248 -0.00032 -0.00046 -0.00077 5.37530 R19 2.02749 0.00015 0.00000 0.00000 0.00000 2.02749 R20 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R21 2.61025 0.00079 0.00004 0.00002 0.00005 2.61031 R22 2.03332 0.00000 0.00001 -0.00001 0.00000 2.03332 R23 2.61035 -0.00013 0.00000 -0.00009 -0.00009 2.61026 R24 2.02753 0.00004 0.00000 -0.00005 -0.00005 2.02748 R25 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03004 A1 2.00722 -0.00002 0.00002 -0.00009 -0.00007 2.00715 A2 2.09039 0.00019 0.00002 -0.00005 -0.00003 2.09036 A3 2.09488 -0.00119 -0.00002 0.00016 0.00014 2.09502 A4 2.06118 -0.00117 0.00000 0.00007 0.00007 2.06125 A5 2.12896 0.00189 0.00002 -0.00010 -0.00009 2.12887 A6 2.06119 -0.00075 -0.00002 0.00006 0.00005 2.06123 A7 2.09030 0.00067 0.00001 0.00009 0.00010 2.09040 A8 2.09500 -0.00059 -0.00001 0.00002 0.00001 2.09501 A9 2.00722 -0.00067 0.00000 -0.00010 -0.00010 2.00712 A10 2.00717 -0.00039 -0.00001 -0.00003 -0.00004 2.00713 A11 2.09034 0.00046 0.00002 0.00000 0.00003 2.09037 A12 2.09503 -0.00034 -0.00004 0.00002 -0.00002 2.09501 A13 2.06127 -0.00040 -0.00004 0.00002 -0.00002 2.06125 A14 2.12877 0.00063 0.00007 0.00002 0.00008 2.12885 A15 2.06128 -0.00041 -0.00004 0.00001 -0.00003 2.06126 A16 2.09044 0.00060 0.00006 -0.00020 -0.00014 2.09031 A17 2.09503 -0.00040 -0.00001 -0.00001 -0.00002 2.09501 A18 2.00711 -0.00044 -0.00001 0.00004 0.00004 2.00715 D1 -2.92632 0.00061 0.00001 -0.00005 -0.00004 -2.92636 D2 0.48902 0.00090 0.00004 -0.00020 -0.00016 0.48886 D3 -0.25135 -0.00186 0.00009 -0.00004 0.00005 -0.25130 D4 -3.11919 -0.00157 0.00012 -0.00019 -0.00007 -3.11926 D5 -0.48892 -0.00187 -0.00006 0.00016 0.00010 -0.48882 D6 3.11921 -0.00029 -0.00005 0.00016 0.00011 3.11932 D7 2.92642 -0.00153 -0.00002 0.00000 -0.00002 2.92640 D8 0.25137 0.00005 -0.00002 0.00000 -0.00002 0.25135 D9 2.92645 -0.00042 -0.00009 -0.00003 -0.00011 2.92633 D10 -0.48891 -0.00124 -0.00014 0.00016 0.00002 -0.48889 D11 0.25137 0.00034 -0.00002 -0.00001 -0.00003 0.25134 D12 3.11921 -0.00048 -0.00008 0.00018 0.00010 3.11931 D13 0.48894 0.00117 -0.00003 0.00000 -0.00003 0.48891 D14 -3.11907 0.00048 0.00007 -0.00039 -0.00032 -3.11939 D15 -2.92641 0.00035 -0.00008 0.00018 0.00010 -2.92631 D16 -0.25124 -0.00033 0.00002 -0.00020 -0.00019 -0.25143 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-4.598439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0013 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0011 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0067 ! ! R5 R(1,15) 2.5122 -DE/DX = 0.0007 ! ! R6 R(2,12) 2.845 -DE/DX = -0.0007 ! ! R7 R(2,14) 2.5128 -DE/DX = -0.0003 ! ! R8 R(3,14) 2.5974 -DE/DX = -0.0024 ! ! R9 R(4,5) 1.076 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3813 -DE/DX = 0.0011 ! ! R11 R(4,10) 2.8439 -DE/DX = -0.0014 ! ! R12 R(4,15) 2.8441 -DE/DX = -0.0016 ! ! R13 R(6,7) 1.0729 -DE/DX = 0.0004 ! ! R14 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,9) 2.2 -DE/DX = -0.0092 ! ! R16 R(6,10) 2.5122 -DE/DX = 0.0004 ! ! R17 R(7,9) 2.5128 -DE/DX = 0.0003 ! ! R18 R(7,12) 2.8449 -DE/DX = -0.0025 ! ! R19 R(9,10) 1.0729 -DE/DX = 0.0002 ! ! R20 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3813 -DE/DX = 0.0008 ! ! R22 R(12,13) 1.076 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3813 -DE/DX = -0.0001 ! ! R24 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0054 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7705 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 120.0277 -DE/DX = -0.0012 ! ! A4 A(1,4,5) 118.0968 -DE/DX = -0.0012 ! ! A5 A(1,4,6) 121.9804 -DE/DX = 0.0019 ! ! A6 A(5,4,6) 118.0973 -DE/DX = -0.0008 ! ! A7 A(4,6,7) 119.7656 -DE/DX = 0.0007 ! ! A8 A(4,6,8) 120.0347 -DE/DX = -0.0006 ! ! A9 A(7,6,8) 115.0053 -DE/DX = -0.0007 ! ! A10 A(10,9,11) 115.0022 -DE/DX = -0.0004 ! ! A11 A(10,9,12) 119.7679 -DE/DX = 0.0005 ! ! A12 A(11,9,12) 120.0363 -DE/DX = -0.0003 ! ! A13 A(9,12,13) 118.102 -DE/DX = -0.0004 ! ! A14 A(9,12,14) 121.9694 -DE/DX = 0.0006 ! ! A15 A(13,12,14) 118.1027 -DE/DX = -0.0004 ! ! A16 A(12,14,15) 119.7736 -DE/DX = 0.0006 ! ! A17 A(12,14,16) 120.0364 -DE/DX = -0.0004 ! ! A18 A(15,14,16) 114.9991 -DE/DX = -0.0004 ! ! D1 D(2,1,4,5) -167.6657 -DE/DX = 0.0006 ! ! D2 D(2,1,4,6) 28.0189 -DE/DX = 0.0009 ! ! D3 D(3,1,4,5) -14.4013 -DE/DX = -0.0019 ! ! D4 D(3,1,4,6) -178.7167 -DE/DX = -0.0016 ! ! D5 D(1,4,6,7) -28.013 -DE/DX = -0.0019 ! ! D6 D(1,4,6,8) 178.7178 -DE/DX = -0.0003 ! ! D7 D(5,4,6,7) 167.6716 -DE/DX = -0.0015 ! ! D8 D(5,4,6,8) 14.4024 -DE/DX = 0.0001 ! ! D9 D(10,9,12,13) 167.673 -DE/DX = -0.0004 ! ! D10 D(10,9,12,14) -28.0123 -DE/DX = -0.0012 ! ! D11 D(11,9,12,13) 14.4026 -DE/DX = 0.0003 ! ! D12 D(11,9,12,14) 178.7173 -DE/DX = -0.0005 ! ! D13 D(9,12,14,15) 28.0143 -DE/DX = 0.0012 ! ! D14 D(9,12,14,16) -178.7096 -DE/DX = 0.0005 ! ! D15 D(13,12,14,15) -167.6711 -DE/DX = 0.0003 ! ! D16 D(13,12,14,16) -14.3949 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883818 -0.047863 -1.524612 2 1 0 1.051385 -0.991510 -2.006935 3 1 0 1.624074 0.703659 -1.727643 4 6 0 -0.398727 0.323106 -1.170243 5 1 0 -0.568092 1.344435 -0.877040 6 6 0 -1.374699 -0.608794 -0.875250 7 1 0 -1.332605 -1.583641 -1.321429 8 1 0 -2.356497 -0.285091 -0.583177 9 6 0 -0.639994 -1.305378 1.077946 10 1 0 -0.807590 -0.361433 1.559609 11 1 0 -1.380385 -2.056688 1.281351 12 6 0 0.642542 -1.676517 0.723956 13 1 0 0.812045 -2.697980 0.431323 14 6 0 1.618396 -0.744551 0.428597 15 1 0 1.576198 0.230541 0.874216 16 1 0 2.600268 -1.068183 0.136672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072932 0.000000 3 H 1.074238 1.810960 0.000000 4 C 1.381346 2.128637 2.132426 0.000000 5 H 2.113264 3.058759 2.437153 1.075995 0.000000 6 C 2.416032 2.704268 3.382565 1.381296 2.113225 7 H 2.704150 2.550284 3.760147 2.128537 3.058690 8 H 3.382635 3.760290 4.258213 2.132467 2.437232 9 C 3.267515 3.532106 4.127174 2.786489 3.293728 10 H 3.531516 4.070997 4.225332 2.843915 2.984058 11 H 4.127398 4.226220 5.069549 3.554910 4.109271 12 C 2.786895 2.845023 3.555134 2.944609 3.626979 13 H 3.294534 2.985704 4.109948 3.627388 4.467405 14 C 2.200001 2.512828 2.597443 2.786568 3.293824 15 H 2.512225 3.173305 2.644957 2.844065 2.984231 16 H 2.597521 2.645745 2.751008 3.554951 4.109360 6 7 8 9 10 6 C 0.000000 7 H 1.072928 0.000000 8 H 1.074253 1.810967 0.000000 9 C 2.200000 2.512796 2.597442 0.000000 10 H 2.512238 3.173297 2.645085 1.072902 0.000000 11 H 2.597568 2.645850 2.750967 1.074253 1.810914 12 C 2.786890 2.844896 3.555124 1.381286 2.128531 13 H 3.294492 2.985534 4.109854 2.113262 3.058708 14 C 3.267577 3.532006 4.127295 2.415886 2.703955 15 H 3.531700 4.071026 4.225632 2.704082 2.550028 16 H 4.127394 4.226020 5.069609 3.382536 3.760018 11 12 13 14 15 11 H 0.000000 12 C 2.132476 0.000000 13 H 2.437324 1.075989 0.000000 14 C 3.382540 1.381336 2.113314 0.000000 15 H 3.760128 2.128653 3.058811 1.072922 0.000000 16 H 4.258289 2.132525 2.437375 1.074258 1.810904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070294 1.208098 0.253685 2 1 0 0.895400 1.275287 1.310132 3 1 0 1.357898 2.129161 -0.218451 4 6 0 1.440273 0.000078 -0.304814 5 1 0 1.803295 0.000090 -1.317720 6 6 0 1.070500 -1.207934 0.253714 7 1 0 0.895544 -1.274997 1.310155 8 1 0 1.358208 -2.129051 -0.218288 9 6 0 -1.070193 -1.208008 -0.253666 10 1 0 -0.894620 -1.274976 -1.309984 11 1 0 -1.357930 -2.129248 0.218078 12 6 0 -1.440552 -0.000137 0.304757 13 1 0 -1.804135 -0.000207 1.317456 14 6 0 -1.070417 1.207878 -0.253621 15 1 0 -0.894862 1.275051 -1.309950 16 1 0 -1.358229 2.129041 0.218241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618074 3.6638371 2.3300696 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16894 0.28179 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87531 0.88086 0.88580 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07219 1.08349 1.11642 1.13241 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30016 1.30330 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34741 1.38111 1.40394 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46201 1.51046 1.60784 1.64800 1.65633 Alpha virt. eigenvalues -- 1.75801 1.86357 1.97255 2.23375 2.26210 Alpha virt. eigenvalues -- 2.66234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304152 0.397096 0.389708 0.441287 -0.040907 -0.105992 2 H 0.397096 0.469683 -0.023614 -0.051652 0.002195 0.000588 3 H 0.389708 -0.023614 0.470960 -0.046124 -0.002140 0.003065 4 C 0.441287 -0.051652 -0.046124 5.272784 0.405891 0.441291 5 H -0.040907 0.002195 -0.002140 0.405891 0.464243 -0.040912 6 C -0.105992 0.000588 0.003065 0.441291 -0.040912 5.304177 7 H 0.000587 0.001812 -0.000016 -0.051667 0.002196 0.397102 8 H 0.003064 -0.000016 -0.000058 -0.046115 -0.002139 0.389710 9 C -0.016858 0.000322 0.000124 -0.036310 0.000132 0.096369 10 H 0.000323 0.000002 -0.000005 -0.003752 0.000266 -0.011871 11 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006575 12 C -0.036269 -0.003737 0.000512 -0.038454 0.000026 -0.036269 13 H 0.000132 0.000265 -0.000007 0.000025 0.000003 0.000132 14 C 0.096409 -0.011844 -0.006582 -0.036301 0.000132 -0.016856 15 H -0.011871 0.000524 -0.000246 -0.003750 0.000266 0.000322 16 H -0.006576 -0.000246 -0.000047 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000587 0.003064 -0.016858 0.000323 0.000124 -0.036269 2 H 0.001812 -0.000016 0.000322 0.000002 -0.000005 -0.003737 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051667 -0.046115 -0.036310 -0.003752 0.000512 -0.038454 5 H 0.002196 -0.002139 0.000132 0.000266 -0.000007 0.000026 6 C 0.397102 0.389710 0.096369 -0.011871 -0.006575 -0.036269 7 H 0.469691 -0.023613 -0.011844 0.000524 -0.000246 -0.003738 8 H -0.023613 0.470944 -0.006582 -0.000246 -0.000047 0.000512 9 C -0.011844 -0.006582 5.304153 0.397113 0.389712 0.441299 10 H 0.000524 -0.000246 0.397113 0.469705 -0.023617 -0.051668 11 H -0.000246 -0.000047 0.389712 -0.023617 0.470937 -0.046107 12 C -0.003738 0.000512 0.441299 -0.051668 -0.046107 5.272724 13 H 0.000265 -0.000007 -0.040899 0.002195 -0.002139 0.405893 14 C 0.000322 0.000124 -0.106028 0.000589 0.003065 0.441295 15 H 0.000002 -0.000005 0.000589 0.001812 -0.000016 -0.051652 16 H -0.000005 0.000000 0.003065 -0.000016 -0.000058 -0.046105 13 14 15 16 1 C 0.000132 0.096409 -0.011871 -0.006576 2 H 0.000265 -0.011844 0.000524 -0.000246 3 H -0.000007 -0.006582 -0.000246 -0.000047 4 C 0.000025 -0.036301 -0.003750 0.000513 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016856 0.000322 0.000124 7 H 0.000265 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040899 -0.106028 0.000589 0.003065 10 H 0.002195 0.000589 0.001812 -0.000016 11 H -0.002139 0.003065 -0.000016 -0.000058 12 C 0.405893 0.441295 -0.051652 -0.046105 13 H 0.464199 -0.040892 0.002194 -0.002138 14 C -0.040892 5.304113 0.397105 0.389705 15 H 0.002194 0.397105 0.469701 -0.023621 16 H -0.002138 0.389705 -0.023621 0.470946 Mulliken atomic charges: 1 1 C -0.414408 2 H 0.218628 3 H 0.214471 4 C -0.248179 5 H 0.210761 6 C -0.414406 7 H 0.218629 8 H 0.214475 9 C -0.414360 10 H 0.218646 11 H 0.214468 12 C -0.248261 13 H 0.210779 14 C -0.414356 15 H 0.218645 16 H 0.214467 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018691 4 C -0.037418 6 C 0.018698 9 C 0.018754 12 C -0.037482 14 C 0.018757 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9770 YY= -35.6215 ZZ= -36.6089 XY= -0.0006 XZ= -1.9071 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2412 YY= 3.1143 ZZ= 2.1269 XY= -0.0006 XZ= -1.9071 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -0.0009 ZZZ= 0.0006 XYY= 0.0004 XXY= -0.0005 XXZ= 0.0058 XZZ= 0.0031 YZZ= 0.0007 YYZ= -0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9130 YYYY= -307.7609 ZZZZ= -87.0864 XXXY= -0.0040 XXXZ= -13.5755 YYYX= -0.0019 YYYZ= -0.0010 ZZZX= -2.5978 ZZZY= -0.0003 XXYY= -116.4167 XXZZ= -78.7524 YYZZ= -68.7590 XXYZ= -0.0005 YYXZ= -4.1330 ZZXY= 0.0001 N-N= 2.277210104574D+02 E-N=-9.937147305018D+02 KE= 2.311158164013D+02 1\1\GINC-CX1-7-36-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\13-Dec-2009\0\\# opt=(calcfc,modredundant,noeigen) freq hf/3-21g geom=connectivity\\Cha ir_TS_Opt&freq_freeze\\0,1\C,0.8838177753,-0.0478631818,-1.5246120405\ H,1.0513853708,-0.9915097475,-2.0069350354\H,1.6240743007,0.7036592758 ,-1.7276425255\C,-0.3987268047,0.323106162,-1.1702426721\H,-0.56809239 91,1.3444347619,-0.8770398806\C,-1.3746986394,-0.6087937138,-0.8752503 651\H,-1.3326050318,-1.5836405014,-1.3214291847\H,-2.3564971531,-0.285 0906186,-0.5831773132\C,-0.639993503,-1.3053775777,1.0779464769\H,-0.8 075897513,-0.3614330734,1.5596087974\H,-1.380384522,-2.0566879972,1.28 1350996\C,0.6425424526,-1.6765170052,0.7239562452\H,0.8120445616,-2.69 79799923,0.4313230133\C,1.6183958999,-0.7445509395,0.428596637\H,1.576 198219,0.2305413718,0.8742157218\H,2.6002676645,-1.0681833329,0.136671 8393\\Version=EM64L-G09RevA.02\State=1-A\HF=-231.6151853\RMSD=4.480e-0 9\RMSF=3.259e-03\Dipole=-0.000052,0.0001305,-0.0000792\Quadrupole=1.58 16256,1.3508437,-2.9324693,0.7236237,-1.9269799,1.6833279\PG=C01 [X(C6 H10)]\\@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 41.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 14:07:08 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; ------------------------ Chair_TS_Opt&freq_freeze ------------------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.8838177753,-0.0478631818,-1.5246120405 H,0,1.0513853708,-0.9915097475,-2.0069350354 H,0,1.6240743007,0.7036592758,-1.7276425255 C,0,-0.3987268047,0.323106162,-1.1702426721 H,0,-0.5680923991,1.3444347619,-0.8770398806 C,0,-1.3746986394,-0.6087937138,-0.8752503651 H,0,-1.3326050318,-1.5836405014,-1.3214291847 H,0,-2.3564971531,-0.2850906186,-0.5831773132 C,0,-0.639993503,-1.3053775777,1.0779464769 H,0,-0.8075897513,-0.3614330734,1.5596087974 H,0,-1.380384522,-2.0566879972,1.281350996 C,0,0.6425424526,-1.6765170052,0.7239562452 H,0,0.8120445616,-2.6979799923,0.4313230133 C,0,1.6183958999,-0.7445509395,0.428596637 H,0,1.576198219,0.2305413718,0.8742157218 H,0,2.6002676645,-1.0681833329,0.1366718393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.5122 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.845 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.5128 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.5974 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,10) 2.8439 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.8441 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(6,10) 2.5122 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.5128 calculate D2E/DX2 analytically ! ! R18 R(7,12) 2.8449 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0729 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.3813 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3813 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0729 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0054 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7705 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0277 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.0968 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.9804 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.0973 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.7656 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.0347 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 115.0053 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 115.0022 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.7679 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.0363 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.102 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 121.9694 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1027 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.7736 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 120.0364 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.9991 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -167.6657 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 28.0189 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -14.4013 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -178.7167 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -28.013 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 178.7178 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 167.6716 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 14.4024 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 167.673 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -28.0123 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 14.4026 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 178.7173 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 28.0143 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -178.7096 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -167.6711 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -14.3949 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883818 -0.047863 -1.524612 2 1 0 1.051385 -0.991510 -2.006935 3 1 0 1.624074 0.703659 -1.727643 4 6 0 -0.398727 0.323106 -1.170243 5 1 0 -0.568092 1.344435 -0.877040 6 6 0 -1.374699 -0.608794 -0.875250 7 1 0 -1.332605 -1.583641 -1.321429 8 1 0 -2.356497 -0.285091 -0.583177 9 6 0 -0.639994 -1.305378 1.077946 10 1 0 -0.807590 -0.361433 1.559609 11 1 0 -1.380385 -2.056688 1.281351 12 6 0 0.642542 -1.676517 0.723956 13 1 0 0.812045 -2.697980 0.431323 14 6 0 1.618396 -0.744551 0.428597 15 1 0 1.576198 0.230541 0.874216 16 1 0 2.600268 -1.068183 0.136672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072932 0.000000 3 H 1.074238 1.810960 0.000000 4 C 1.381346 2.128637 2.132426 0.000000 5 H 2.113264 3.058759 2.437153 1.075995 0.000000 6 C 2.416032 2.704268 3.382565 1.381296 2.113225 7 H 2.704150 2.550284 3.760147 2.128537 3.058690 8 H 3.382635 3.760290 4.258213 2.132467 2.437232 9 C 3.267515 3.532106 4.127174 2.786489 3.293728 10 H 3.531516 4.070997 4.225332 2.843915 2.984058 11 H 4.127398 4.226220 5.069549 3.554910 4.109271 12 C 2.786895 2.845023 3.555134 2.944609 3.626979 13 H 3.294534 2.985704 4.109948 3.627388 4.467405 14 C 2.200001 2.512828 2.597443 2.786568 3.293824 15 H 2.512225 3.173305 2.644957 2.844065 2.984231 16 H 2.597521 2.645745 2.751008 3.554951 4.109360 6 7 8 9 10 6 C 0.000000 7 H 1.072928 0.000000 8 H 1.074253 1.810967 0.000000 9 C 2.200000 2.512796 2.597442 0.000000 10 H 2.512238 3.173297 2.645085 1.072902 0.000000 11 H 2.597568 2.645850 2.750967 1.074253 1.810914 12 C 2.786890 2.844896 3.555124 1.381286 2.128531 13 H 3.294492 2.985534 4.109854 2.113262 3.058708 14 C 3.267577 3.532006 4.127295 2.415886 2.703955 15 H 3.531700 4.071026 4.225632 2.704082 2.550028 16 H 4.127394 4.226020 5.069609 3.382536 3.760018 11 12 13 14 15 11 H 0.000000 12 C 2.132476 0.000000 13 H 2.437324 1.075989 0.000000 14 C 3.382540 1.381336 2.113314 0.000000 15 H 3.760128 2.128653 3.058811 1.072922 0.000000 16 H 4.258289 2.132525 2.437375 1.074258 1.810904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070294 1.208098 0.253685 2 1 0 0.895400 1.275287 1.310132 3 1 0 1.357898 2.129161 -0.218451 4 6 0 1.440273 0.000078 -0.304814 5 1 0 1.803295 0.000090 -1.317720 6 6 0 1.070500 -1.207934 0.253714 7 1 0 0.895544 -1.274997 1.310155 8 1 0 1.358208 -2.129051 -0.218288 9 6 0 -1.070193 -1.208008 -0.253666 10 1 0 -0.894620 -1.274976 -1.309984 11 1 0 -1.357930 -2.129248 0.218078 12 6 0 -1.440552 -0.000137 0.304757 13 1 0 -1.804135 -0.000207 1.317456 14 6 0 -1.070417 1.207878 -0.253621 15 1 0 -0.894862 1.275051 -1.309950 16 1 0 -1.358229 2.129041 0.218241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618074 3.6638371 2.3300696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7210104574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615185294 A.U. after 1 cycles Convg = 0.1128D-08 -V/T = 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D+01 4.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.10D+00 5.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-01 1.91D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.17D-03 2.28D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.98D-05 3.39D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-06 6.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-08 1.01D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.25D-10 5.31D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.96D-12 8.29D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.53D-13 1.46D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.17D-14 4.75D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 8.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 5.91D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.08D-10 4.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-12 3.16D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.58D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16894 0.28179 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87531 0.88086 0.88580 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07219 1.08349 1.11642 1.13241 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30016 1.30330 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34741 1.38111 1.40394 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46201 1.51046 1.60784 1.64800 1.65633 Alpha virt. eigenvalues -- 1.75801 1.86357 1.97255 2.23375 2.26210 Alpha virt. eigenvalues -- 2.66234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304152 0.397096 0.389708 0.441287 -0.040907 -0.105992 2 H 0.397096 0.469683 -0.023614 -0.051652 0.002195 0.000588 3 H 0.389708 -0.023614 0.470960 -0.046124 -0.002140 0.003065 4 C 0.441287 -0.051652 -0.046124 5.272784 0.405891 0.441291 5 H -0.040907 0.002195 -0.002140 0.405891 0.464243 -0.040912 6 C -0.105992 0.000588 0.003065 0.441291 -0.040912 5.304177 7 H 0.000587 0.001812 -0.000016 -0.051667 0.002196 0.397102 8 H 0.003064 -0.000016 -0.000058 -0.046115 -0.002139 0.389710 9 C -0.016858 0.000322 0.000124 -0.036310 0.000132 0.096369 10 H 0.000323 0.000002 -0.000005 -0.003752 0.000266 -0.011871 11 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006575 12 C -0.036269 -0.003737 0.000512 -0.038454 0.000026 -0.036269 13 H 0.000132 0.000265 -0.000007 0.000025 0.000003 0.000132 14 C 0.096409 -0.011844 -0.006582 -0.036301 0.000132 -0.016856 15 H -0.011871 0.000524 -0.000246 -0.003750 0.000266 0.000322 16 H -0.006576 -0.000246 -0.000047 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000587 0.003064 -0.016858 0.000323 0.000124 -0.036269 2 H 0.001812 -0.000016 0.000322 0.000002 -0.000005 -0.003737 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051667 -0.046115 -0.036310 -0.003752 0.000512 -0.038454 5 H 0.002196 -0.002139 0.000132 0.000266 -0.000007 0.000026 6 C 0.397102 0.389710 0.096369 -0.011871 -0.006575 -0.036269 7 H 0.469691 -0.023613 -0.011844 0.000524 -0.000246 -0.003738 8 H -0.023613 0.470944 -0.006582 -0.000246 -0.000047 0.000512 9 C -0.011844 -0.006582 5.304153 0.397113 0.389712 0.441299 10 H 0.000524 -0.000246 0.397113 0.469705 -0.023617 -0.051668 11 H -0.000246 -0.000047 0.389712 -0.023617 0.470937 -0.046107 12 C -0.003738 0.000512 0.441299 -0.051668 -0.046107 5.272724 13 H 0.000265 -0.000007 -0.040899 0.002195 -0.002139 0.405893 14 C 0.000322 0.000124 -0.106028 0.000589 0.003065 0.441295 15 H 0.000002 -0.000005 0.000589 0.001812 -0.000016 -0.051652 16 H -0.000005 0.000000 0.003065 -0.000016 -0.000058 -0.046105 13 14 15 16 1 C 0.000132 0.096409 -0.011871 -0.006576 2 H 0.000265 -0.011844 0.000524 -0.000246 3 H -0.000007 -0.006582 -0.000246 -0.000047 4 C 0.000025 -0.036301 -0.003750 0.000513 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016856 0.000322 0.000124 7 H 0.000265 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040899 -0.106028 0.000589 0.003065 10 H 0.002195 0.000589 0.001812 -0.000016 11 H -0.002139 0.003065 -0.000016 -0.000058 12 C 0.405893 0.441295 -0.051652 -0.046105 13 H 0.464199 -0.040892 0.002194 -0.002138 14 C -0.040892 5.304113 0.397105 0.389705 15 H 0.002194 0.397105 0.469701 -0.023621 16 H -0.002138 0.389705 -0.023621 0.470946 Mulliken atomic charges: 1 1 C -0.414408 2 H 0.218628 3 H 0.214471 4 C -0.248179 5 H 0.210761 6 C -0.414406 7 H 0.218629 8 H 0.214475 9 C -0.414360 10 H 0.218646 11 H 0.214468 12 C -0.248261 13 H 0.210779 14 C -0.414356 15 H 0.218645 16 H 0.214467 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018691 4 C -0.037418 6 C 0.018698 9 C 0.018754 12 C -0.037482 14 C 0.018757 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.067925 2 H -0.006155 3 H 0.009184 4 C -0.164955 5 H 0.022962 6 C 0.067910 7 H -0.006153 8 H 0.009205 9 C 0.068033 10 H -0.006157 11 H 0.009193 12 C -0.165057 13 H 0.022990 14 C 0.068045 15 H -0.006154 16 H 0.009185 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070954 2 H 0.000000 3 H 0.000000 4 C -0.141993 5 H 0.000000 6 C 0.070963 7 H 0.000000 8 H 0.000000 9 C 0.071069 10 H 0.000000 11 H 0.000000 12 C -0.142067 13 H 0.000000 14 C 0.071075 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9770 YY= -35.6215 ZZ= -36.6089 XY= -0.0006 XZ= -1.9071 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2412 YY= 3.1143 ZZ= 2.1269 XY= -0.0006 XZ= -1.9071 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -0.0009 ZZZ= 0.0006 XYY= 0.0004 XXY= -0.0005 XXZ= 0.0058 XZZ= 0.0031 YZZ= 0.0007 YYZ= -0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9130 YYYY= -307.7609 ZZZZ= -87.0864 XXXY= -0.0040 XXXZ= -13.5755 YYYX= -0.0019 YYYZ= -0.0010 ZZZX= -2.5978 ZZZY= -0.0003 XXYY= -116.4167 XXZZ= -78.7524 YYZZ= -68.7590 XXYZ= -0.0005 YYXZ= -4.1330 ZZXY= 0.0001 N-N= 2.277210104574D+02 E-N=-9.937147305601D+02 KE= 2.311158164239D+02 Exact polarizability: 68.592 -0.001 74.377 -1.941 0.000 51.050 Approx polarizability: 64.191 -0.001 74.057 -4.849 -0.001 46.317 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -765.0591 0.0005 0.0007 0.0009 3.5651 57.1011 Low frequencies --- 70.6348 202.0456 304.9800 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0500664 2.2656700 0.4699819 Diagonal vibrational hyperpolarizability: -0.0803264 0.0134259 -0.0064497 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -765.0591 202.0456 304.9697 Red. masses -- 10.1346 2.3033 6.3218 Frc consts -- 3.4950 0.0554 0.3464 IR Inten -- 0.2685 1.4056 0.0000 Raman Activ -- 0.0000 0.0000 73.8211 Depolar (P) -- 0.2554 0.6331 0.2386 Depolar (U) -- 0.4069 0.7753 0.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 -0.06 0.06 -0.04 -0.03 0.16 0.32 0.01 0.04 2 1 -0.18 -0.04 -0.06 -0.15 -0.20 0.15 0.18 0.00 0.01 3 1 0.04 0.01 -0.03 -0.02 0.05 0.33 0.27 0.01 0.01 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.19 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.22 0.00 0.22 0.00 0.02 6 6 -0.44 -0.06 -0.06 0.04 -0.03 -0.16 0.32 -0.01 0.04 7 1 0.18 -0.04 0.06 0.15 -0.20 -0.15 0.18 0.00 0.01 8 1 -0.04 0.01 0.03 0.02 0.05 -0.33 0.27 -0.01 0.01 9 6 0.44 -0.06 0.06 -0.04 -0.03 0.16 -0.32 -0.01 -0.04 10 1 -0.18 -0.04 -0.06 -0.15 -0.20 0.15 -0.18 0.00 -0.01 11 1 0.04 0.01 -0.03 -0.02 0.05 0.33 -0.27 -0.01 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.19 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.22 0.00 -0.22 0.00 -0.02 14 6 -0.44 -0.06 -0.06 0.04 -0.03 -0.16 -0.32 0.01 -0.04 15 1 0.18 -0.04 0.06 0.15 -0.20 -0.15 -0.18 0.00 -0.01 16 1 -0.04 0.01 0.03 0.02 0.05 -0.33 -0.27 0.01 -0.01 4 5 6 A A A Frequencies -- 378.0748 408.3851 496.4631 Red. masses -- 4.3107 1.9206 1.8449 Frc consts -- 0.3630 0.1887 0.2679 IR Inten -- 0.0000 5.1504 0.0000 Raman Activ -- 25.3019 0.0000 7.5726 Depolar (P) -- 0.7500 0.2987 0.7422 Depolar (U) -- 0.8571 0.4600 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.16 0.03 -0.06 0.03 -0.05 -0.01 0.09 -0.07 2 1 0.26 0.21 0.04 -0.25 0.14 -0.09 -0.01 0.35 -0.08 3 1 0.20 0.13 -0.03 0.03 -0.01 -0.08 0.04 -0.03 -0.28 4 6 0.00 0.12 0.00 0.12 0.00 0.11 0.02 0.00 0.12 5 1 0.00 0.10 0.00 0.45 0.00 0.23 0.13 0.00 0.15 6 6 -0.20 0.16 -0.03 -0.06 -0.03 -0.05 -0.01 -0.09 -0.07 7 1 -0.26 0.21 -0.04 -0.25 -0.14 -0.09 -0.01 -0.35 -0.08 8 1 -0.20 0.13 0.03 0.03 0.01 -0.08 0.04 0.03 -0.28 9 6 -0.20 -0.16 -0.03 -0.06 0.03 -0.05 0.01 -0.09 0.07 10 1 -0.26 -0.21 -0.04 -0.25 0.14 -0.09 0.01 -0.35 0.08 11 1 -0.20 -0.13 0.03 0.03 -0.01 -0.08 -0.04 0.03 0.28 12 6 0.00 -0.12 0.00 0.12 0.00 0.11 -0.02 0.00 -0.12 13 1 0.00 -0.10 0.00 0.45 0.00 0.23 -0.13 0.00 -0.15 14 6 0.20 -0.16 0.03 -0.06 -0.03 -0.05 0.01 0.09 0.07 15 1 0.26 -0.21 0.04 -0.25 -0.14 -0.09 0.01 0.35 0.08 16 1 0.20 -0.13 -0.03 0.03 0.01 -0.08 -0.04 -0.03 0.28 7 8 9 A A A Frequencies -- 502.8114 521.3558 842.9155 Red. masses -- 1.6707 2.4453 1.1473 Frc consts -- 0.2489 0.3916 0.4803 IR Inten -- 3.7559 0.0000 21.4280 Raman Activ -- 0.0004 34.1080 0.0000 Depolar (P) -- 0.6454 0.5570 0.6812 Depolar (U) -- 0.7845 0.7155 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.02 -0.06 -0.05 -0.07 -0.02 -0.03 -0.02 2 1 -0.15 -0.33 0.02 -0.17 -0.14 -0.09 -0.20 0.00 -0.05 3 1 -0.01 0.04 0.27 -0.03 0.01 0.06 -0.45 0.03 -0.15 4 6 0.08 0.00 -0.09 0.21 0.00 -0.03 0.01 0.05 0.00 5 1 0.24 0.00 -0.02 0.55 0.00 0.09 -0.02 0.08 -0.01 6 6 -0.04 0.08 0.02 -0.06 0.05 -0.07 0.01 -0.03 0.02 7 1 -0.15 0.33 0.02 -0.17 0.14 -0.09 0.23 0.00 0.06 8 1 -0.01 -0.04 0.27 -0.03 -0.01 0.06 0.38 0.02 0.13 9 6 -0.04 -0.08 0.02 0.06 0.05 0.07 -0.02 -0.03 -0.02 10 1 -0.15 -0.33 0.02 0.17 0.14 0.09 -0.20 0.00 -0.05 11 1 -0.01 0.04 0.27 0.03 -0.01 -0.06 -0.45 0.03 -0.15 12 6 0.08 0.00 -0.09 -0.21 0.00 0.03 0.01 0.05 0.00 13 1 0.24 0.00 -0.02 -0.55 0.00 -0.09 -0.02 0.08 -0.01 14 6 -0.04 0.08 0.02 0.06 -0.05 0.07 0.01 -0.03 0.02 15 1 -0.15 0.33 0.02 0.17 -0.14 0.09 0.23 0.00 0.06 16 1 -0.01 -0.04 0.27 0.03 0.01 -0.06 0.38 0.02 0.13 10 11 12 A A A Frequencies -- 843.1158 846.3880 870.3436 Red. masses -- 1.4507 1.3500 1.0879 Frc consts -- 0.6076 0.5698 0.4856 IR Inten -- 63.7265 0.0047 0.0000 Raman Activ -- 0.0009 12.6382 0.5290 Depolar (P) -- 0.7240 0.7182 0.7500 Depolar (U) -- 0.8399 0.8360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.01 -0.03 0.02 0.01 0.02 -0.03 2 1 -0.18 -0.03 -0.04 0.18 0.04 0.05 -0.32 -0.14 -0.08 3 1 0.35 -0.02 0.11 -0.36 -0.01 -0.15 0.26 0.07 0.22 4 6 -0.13 0.01 -0.01 0.11 0.00 0.04 0.00 0.01 0.00 5 1 0.23 0.01 0.12 -0.32 0.00 -0.12 0.00 -0.03 0.00 6 6 0.04 -0.03 -0.01 -0.01 0.03 0.02 -0.01 0.02 0.03 7 1 -0.14 0.03 -0.03 0.18 -0.04 0.05 0.32 -0.14 0.08 8 1 0.43 0.02 0.14 -0.36 0.01 -0.15 -0.26 0.07 -0.22 9 6 0.03 0.02 -0.01 0.01 0.03 -0.02 -0.01 -0.02 0.03 10 1 -0.19 -0.03 -0.04 -0.18 -0.04 -0.05 0.32 0.14 0.08 11 1 0.36 -0.02 0.12 0.35 0.01 0.15 -0.26 -0.07 -0.22 12 6 -0.13 0.01 -0.01 -0.11 0.00 -0.04 0.00 -0.01 0.00 13 1 0.24 0.01 0.12 0.32 0.00 0.12 0.00 0.03 0.00 14 6 0.04 -0.03 -0.01 0.01 -0.03 -0.02 0.01 -0.02 -0.03 15 1 -0.14 0.03 -0.03 -0.18 0.04 -0.05 -0.32 0.14 -0.08 16 1 0.44 0.02 0.14 0.35 -0.01 0.15 0.26 -0.07 0.22 13 14 15 A A A Frequencies -- 968.4460 1082.9172 1085.5719 Red. masses -- 1.1946 1.0933 1.0643 Frc consts -- 0.6601 0.7554 0.7390 IR Inten -- 10.1961 0.0000 0.4052 Raman Activ -- 0.0000 2.3735 0.0000 Depolar (P) -- 0.3823 0.7500 0.7499 Depolar (U) -- 0.5532 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.06 0.02 0.01 -0.04 -0.01 -0.02 0.03 2 1 0.36 0.17 0.12 0.17 -0.29 0.01 -0.24 0.28 -0.03 3 1 -0.17 -0.08 -0.18 -0.22 0.18 0.15 0.19 -0.17 -0.15 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 6 6 -0.01 -0.01 -0.06 -0.02 0.01 0.04 0.01 -0.02 -0.03 7 1 -0.36 0.17 -0.12 -0.17 -0.29 -0.01 0.24 0.28 0.03 8 1 0.17 -0.08 0.18 0.22 0.18 -0.15 -0.19 -0.17 0.15 9 6 0.01 -0.01 0.06 -0.01 -0.01 0.04 -0.01 -0.02 0.03 10 1 0.36 0.17 0.12 -0.17 0.29 -0.01 -0.24 0.28 -0.03 11 1 -0.17 -0.08 -0.18 0.21 -0.18 -0.15 0.20 -0.17 -0.15 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.12 0.00 0.00 0.25 0.00 0.00 0.22 0.00 14 6 -0.01 -0.01 -0.06 0.01 -0.01 -0.04 0.01 -0.02 -0.03 15 1 -0.36 0.17 -0.12 0.17 0.29 0.01 0.24 0.28 0.03 16 1 0.17 -0.08 0.18 -0.21 -0.18 0.15 -0.20 -0.17 0.15 16 17 18 A A A Frequencies -- 1098.2575 1107.4310 1127.1896 Red. masses -- 1.5776 1.2902 1.3788 Frc consts -- 1.1211 0.9322 1.0322 IR Inten -- 0.0004 62.9265 0.0002 Raman Activ -- 19.5448 0.0001 33.8606 Depolar (P) -- 0.7500 0.2701 0.1649 Depolar (U) -- 0.8571 0.4254 0.2831 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.02 0.01 0.07 -0.01 -0.03 -0.08 0.00 2 1 -0.19 0.07 -0.04 -0.25 -0.07 -0.05 0.31 0.04 0.05 3 1 -0.26 -0.12 -0.23 0.04 0.16 0.18 0.27 -0.23 -0.10 4 6 -0.09 0.00 -0.01 0.05 0.00 0.02 0.00 0.00 0.03 5 1 0.32 0.00 0.15 -0.45 0.00 -0.17 0.07 0.00 0.06 6 6 0.05 0.08 0.02 0.01 -0.07 -0.01 -0.03 0.08 0.00 7 1 -0.19 -0.07 -0.04 -0.25 0.07 -0.05 0.30 -0.04 0.05 8 1 -0.26 0.12 -0.23 0.04 -0.16 0.18 0.27 0.23 -0.10 9 6 -0.05 0.08 -0.02 0.01 0.07 -0.01 0.03 0.08 0.00 10 1 0.19 -0.07 0.04 -0.25 -0.07 -0.05 -0.31 -0.04 -0.05 11 1 0.26 0.12 0.23 0.04 0.16 0.18 -0.27 0.23 0.10 12 6 0.09 0.00 0.01 0.05 0.00 0.02 0.00 0.00 -0.03 13 1 -0.32 0.00 -0.15 -0.45 0.00 -0.17 -0.07 0.00 -0.06 14 6 -0.05 -0.08 -0.02 0.01 -0.07 -0.01 0.03 -0.08 0.00 15 1 0.19 0.07 0.04 -0.25 0.07 -0.05 -0.31 0.04 -0.05 16 1 0.26 -0.12 0.23 0.04 -0.16 0.18 -0.27 -0.23 0.10 19 20 21 A A A Frequencies -- 1139.7298 1173.4855 1184.3130 Red. masses -- 1.5590 1.2463 1.2040 Frc consts -- 1.1932 1.0112 0.9950 IR Inten -- 4.1557 0.0000 0.0000 Raman Activ -- 0.0001 9.8021 9.7285 Depolar (P) -- 0.1158 0.7500 0.3824 Depolar (U) -- 0.2076 0.8571 0.5533 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.02 -0.07 0.01 -0.02 -0.01 0.05 0.02 2 1 -0.01 -0.02 0.03 0.33 -0.03 0.06 0.33 -0.01 0.09 3 1 -0.32 0.23 0.07 0.34 -0.05 0.10 -0.16 0.11 0.04 4 6 -0.04 0.00 -0.06 0.00 0.01 0.00 -0.03 0.00 -0.04 5 1 0.38 0.00 0.09 0.00 -0.02 0.00 0.42 0.00 0.12 6 6 0.03 -0.09 0.02 0.07 0.01 0.02 -0.01 -0.05 0.02 7 1 -0.01 0.02 0.03 -0.33 -0.03 -0.06 0.33 0.01 0.09 8 1 -0.32 -0.23 0.07 -0.34 -0.05 -0.10 -0.16 -0.11 0.04 9 6 0.03 0.09 0.02 0.07 -0.01 0.02 0.01 -0.05 -0.02 10 1 -0.01 -0.02 0.03 -0.33 0.03 -0.06 -0.32 0.01 -0.09 11 1 -0.32 0.23 0.07 -0.34 0.05 -0.10 0.16 -0.11 -0.04 12 6 -0.04 0.00 -0.06 0.00 -0.01 0.00 0.03 0.00 0.04 13 1 0.38 0.00 0.09 0.00 0.02 0.00 -0.42 0.00 -0.12 14 6 0.03 -0.09 0.02 -0.07 -0.01 -0.02 0.01 0.05 -0.02 15 1 -0.01 0.02 0.03 0.33 0.03 0.06 -0.32 -0.01 -0.09 16 1 -0.32 -0.23 0.07 0.34 0.05 0.10 0.16 0.11 -0.04 22 23 24 A A A Frequencies -- 1194.1811 1370.4935 1397.6405 Red. masses -- 1.4361 1.5254 2.0620 Frc consts -- 1.2066 1.6880 2.3732 IR Inten -- 2.5452 2.7378 0.0000 Raman Activ -- 0.0001 0.0000 16.4040 Depolar (P) -- 0.5141 0.2110 0.1037 Depolar (U) -- 0.6791 0.3484 0.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.09 2 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 0.13 -0.41 -0.05 3 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 -0.09 0.08 0.06 4 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 0.16 5 1 -0.04 0.00 0.00 0.00 0.54 0.00 -0.04 0.00 0.18 6 6 0.07 0.06 0.02 0.01 -0.05 0.06 0.03 0.02 -0.09 7 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 0.13 0.42 -0.05 8 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 -0.09 -0.08 0.06 9 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.09 10 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 -0.13 0.41 0.05 11 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 0.09 -0.08 -0.06 12 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 -0.16 13 1 -0.05 0.00 0.00 0.00 0.54 0.00 0.04 0.00 -0.18 14 6 0.07 0.06 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.09 15 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 -0.13 -0.41 0.05 16 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 0.09 0.08 -0.06 25 26 27 A A A Frequencies -- 1410.9538 1419.1642 1580.5096 Red. masses -- 2.0787 1.3337 1.3708 Frc consts -- 2.4382 1.5827 2.0175 IR Inten -- 2.4845 0.0001 8.3444 Raman Activ -- 0.0013 39.9483 0.0000 Depolar (P) -- 0.7462 0.7500 0.4365 Depolar (U) -- 0.8547 0.8571 0.6077 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.09 0.02 -0.04 -0.05 -0.02 -0.01 0.02 2 1 0.10 -0.41 -0.05 0.06 -0.19 -0.04 0.00 -0.16 0.03 3 1 -0.16 0.07 0.03 -0.02 -0.04 -0.05 0.11 -0.19 -0.23 4 6 -0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 5 1 -0.03 0.00 0.18 0.00 0.63 0.00 0.00 -0.48 0.00 6 6 0.04 0.03 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.02 7 1 0.10 0.40 -0.05 -0.07 -0.19 0.04 0.00 -0.16 -0.03 8 1 -0.16 -0.07 0.03 0.02 -0.04 0.05 -0.11 -0.19 0.23 9 6 0.04 -0.03 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.02 10 1 0.10 -0.40 -0.05 -0.07 0.19 0.04 0.00 -0.16 0.03 11 1 -0.16 0.07 0.03 0.02 0.04 0.05 0.11 -0.19 -0.23 12 6 -0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 13 1 -0.03 0.00 0.18 0.00 -0.63 0.00 0.00 -0.48 0.00 14 6 0.04 0.03 -0.09 0.02 0.04 -0.05 0.02 -0.01 -0.02 15 1 0.11 0.41 -0.05 0.06 0.19 -0.04 0.00 -0.16 -0.03 16 1 -0.16 -0.07 0.03 -0.02 0.04 -0.05 -0.11 -0.19 0.23 28 29 30 A A A Frequencies -- 1604.5363 1677.8541 1680.0599 Red. masses -- 1.2128 1.4854 1.2452 Frc consts -- 1.8397 2.4638 2.0708 IR Inten -- 0.0000 0.0006 9.5256 Raman Activ -- 28.1292 0.0004 0.0097 Depolar (P) -- 0.7500 0.7500 0.7479 Depolar (U) -- 0.8571 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.04 2 1 0.06 0.27 -0.02 0.10 0.34 -0.03 0.06 0.33 -0.05 3 1 -0.08 0.19 0.30 0.01 0.08 0.28 -0.07 0.16 0.33 4 6 0.00 -0.09 0.00 0.00 0.10 0.00 -0.02 0.00 0.02 5 1 0.00 0.28 0.00 0.00 -0.24 0.00 -0.01 0.00 0.03 6 6 0.00 -0.01 0.02 0.01 -0.07 0.02 0.01 0.06 -0.04 7 1 -0.06 0.27 0.02 -0.10 0.34 0.03 0.06 -0.34 -0.05 8 1 0.08 0.19 -0.30 -0.01 0.08 -0.27 -0.07 -0.16 0.33 9 6 0.00 0.01 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 10 1 -0.06 -0.27 0.02 0.10 0.34 -0.03 0.06 0.32 -0.05 11 1 0.08 -0.19 -0.30 0.01 0.08 0.28 -0.07 0.15 0.31 12 6 0.00 0.09 0.00 0.00 0.10 0.00 -0.02 0.00 0.02 13 1 0.00 -0.28 0.00 0.00 -0.24 0.00 -0.01 0.00 0.03 14 6 0.00 0.01 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.06 -0.27 -0.02 -0.10 0.34 0.03 0.06 -0.32 -0.05 16 1 -0.08 -0.19 0.30 -0.01 0.08 -0.28 -0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1681.0550 1750.0263 3308.3163 Red. masses -- 1.2446 2.7686 1.0752 Frc consts -- 2.0723 4.9957 6.9335 IR Inten -- 0.0066 0.0000 22.4120 Raman Activ -- 14.5039 39.1827 0.0292 Depolar (P) -- 0.7478 0.7500 0.7478 Depolar (U) -- 0.8557 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 -0.02 0.00 2 1 -0.05 -0.31 0.05 -0.03 -0.31 0.07 -0.02 0.00 0.12 3 1 0.06 -0.15 -0.32 0.02 0.00 -0.21 0.07 0.22 -0.12 4 6 0.02 0.00 -0.02 0.00 -0.22 0.00 0.02 0.00 -0.05 5 1 0.01 0.00 -0.03 0.00 0.36 0.00 -0.20 0.00 0.56 6 6 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.00 0.02 0.00 7 1 -0.06 0.32 0.05 0.03 -0.31 -0.07 -0.02 0.00 0.12 8 1 0.06 0.15 -0.32 -0.02 0.00 0.21 0.07 -0.22 -0.12 9 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 10 1 0.06 0.33 -0.05 0.03 0.31 -0.07 -0.02 0.00 0.11 11 1 -0.07 0.16 0.34 -0.02 0.00 0.21 0.06 0.21 -0.11 12 6 -0.02 0.00 0.02 0.00 0.22 0.00 0.02 0.00 -0.04 13 1 -0.01 0.00 0.04 0.00 -0.36 0.00 -0.20 0.00 0.54 14 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 15 1 0.06 -0.33 -0.05 -0.03 0.31 0.07 -0.02 0.00 0.12 16 1 -0.07 -0.16 0.33 0.02 0.00 -0.21 0.07 -0.21 -0.11 34 35 36 A A A Frequencies -- 3309.4895 3315.7929 3319.7330 Red. masses -- 1.0778 1.0587 1.0559 Frc consts -- 6.9552 6.8582 6.8562 IR Inten -- 0.0064 0.0007 33.8845 Raman Activ -- 92.8884 36.9930 0.0025 Depolar (P) -- 0.7487 0.7499 0.3080 Depolar (U) -- 0.8563 0.8571 0.4709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 2 1 -0.02 0.00 0.09 0.06 -0.01 -0.33 -0.06 0.01 0.33 3 1 0.06 0.18 -0.10 -0.10 -0.32 0.17 0.10 0.31 -0.17 4 6 0.02 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.21 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.02 0.00 0.10 -0.06 -0.01 0.33 0.06 0.01 -0.34 8 1 0.06 -0.19 -0.10 0.10 -0.32 -0.17 -0.10 0.31 0.17 9 6 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 10 1 0.02 0.00 -0.10 -0.06 0.01 0.32 -0.06 0.01 0.33 11 1 -0.06 -0.19 0.10 0.09 0.31 -0.17 0.10 0.31 -0.17 12 6 -0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.21 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.02 0.00 -0.10 0.06 0.01 -0.33 0.06 0.01 -0.34 16 1 -0.06 0.19 0.10 -0.10 0.32 0.17 -0.10 0.31 0.17 37 38 39 A A A Frequencies -- 3322.7385 3327.1813 3394.1789 Red. masses -- 1.0721 1.0686 1.1159 Frc consts -- 6.9743 6.9700 7.5745 IR Inten -- 32.0204 0.0022 6.1806 Raman Activ -- 0.0203 370.7194 0.0048 Depolar (P) -- 0.0840 0.0784 0.6171 Depolar (U) -- 0.1550 0.1455 0.7633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.02 0.04 2 1 0.06 -0.02 -0.32 -0.06 0.02 0.33 0.06 -0.03 -0.36 3 1 -0.07 -0.25 0.13 0.08 0.25 -0.13 0.09 0.29 -0.15 4 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 -0.12 0.00 0.34 0.11 0.00 -0.29 0.00 0.00 0.00 6 6 0.00 -0.03 0.02 0.00 0.03 -0.02 0.01 -0.02 -0.04 7 1 0.06 0.01 -0.31 -0.06 -0.02 0.32 -0.06 -0.03 0.36 8 1 -0.07 0.24 0.13 0.08 -0.25 -0.13 -0.09 0.29 0.15 9 6 0.00 0.03 0.02 0.00 0.03 0.02 -0.01 -0.02 0.04 10 1 0.06 -0.01 -0.31 0.06 -0.02 -0.33 0.06 -0.03 -0.35 11 1 -0.07 -0.25 0.13 -0.08 -0.26 0.14 0.09 0.29 -0.14 12 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.12 0.00 0.34 -0.11 0.00 0.29 0.00 0.00 0.00 14 6 0.00 -0.02 0.02 0.00 -0.03 0.02 0.01 -0.02 -0.04 15 1 0.06 0.01 -0.30 0.06 0.02 -0.33 -0.06 -0.03 0.36 16 1 -0.07 0.24 0.13 -0.08 0.26 0.14 -0.09 0.29 0.15 40 41 42 A A A Frequencies -- 3398.2298 3399.0349 3402.4338 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5848 7.5956 7.5969 IR Inten -- 0.0011 0.0008 39.0644 Raman Activ -- 102.7314 131.2245 0.0050 Depolar (P) -- 0.7496 0.6707 0.7498 Depolar (U) -- 0.8569 0.8029 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 -0.06 0.02 0.35 0.07 -0.03 -0.37 -0.06 0.03 0.36 3 1 -0.08 -0.27 0.13 0.09 0.30 -0.15 -0.08 -0.28 0.14 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.00 -0.01 0.04 0.00 -0.12 -0.05 0.00 0.12 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.07 0.03 -0.38 0.06 0.03 -0.33 -0.06 -0.03 0.36 8 1 0.09 -0.30 -0.15 0.08 -0.27 -0.14 -0.08 0.28 0.14 9 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 10 1 0.06 -0.02 -0.34 -0.07 0.03 0.37 -0.06 0.03 0.37 11 1 0.08 0.27 -0.13 -0.09 -0.30 0.15 -0.08 -0.28 0.14 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.01 -0.04 0.00 0.12 -0.05 0.00 0.13 14 6 0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.07 -0.03 0.39 -0.06 -0.03 0.33 -0.06 -0.03 0.36 16 1 -0.09 0.30 0.15 -0.08 0.27 0.13 -0.08 0.28 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.61977 492.58227 774.54391 X 0.99993 -0.00002 -0.01167 Y 0.00002 1.00000 0.00000 Z 0.01167 0.00000 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21893 0.17584 0.11183 Rotational constants (GHZ): 4.56181 3.66384 2.33007 1 imaginary frequencies ignored. Zero-point vibrational energy 397446.2 (Joules/Mol) 94.99192 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.70 438.78 543.96 587.57 714.30 (Kelvin) 723.43 750.11 1212.77 1213.05 1217.76 1252.23 1393.38 1558.07 1561.89 1580.15 1593.34 1621.77 1639.81 1688.38 1703.96 1718.16 1971.83 2010.89 2030.05 2041.86 2274.00 2308.57 2414.05 2417.23 2418.66 2517.89 4759.92 4761.61 4770.68 4776.35 4780.67 4787.07 4883.46 4889.29 4890.45 4895.34 Zero-point correction= 0.151379 (Hartree/Particle) Thermal correction to Energy= 0.157020 Thermal correction to Enthalpy= 0.157964 Thermal correction to Gibbs Free Energy= 0.122593 Sum of electronic and zero-point Energies= -231.463806 Sum of electronic and thermal Energies= -231.458165 Sum of electronic and thermal Enthalpies= -231.457221 Sum of electronic and thermal Free Energies= -231.492592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.532 21.810 74.444 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.754 15.848 8.800 Vibration 1 0.639 1.837 2.114 Vibration 2 0.696 1.664 1.389 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.932 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408400D-56 -56.388914 -129.840274 Total V=0 0.174005D+14 13.240562 30.487520 Vib (Bot) 0.100471D-68 -68.997960 -158.873673 Vib (Bot) 1 0.986108D+00 -0.006076 -0.013990 Vib (Bot) 2 0.621837D+00 -0.206323 -0.475077 Vib (Bot) 3 0.478870D+00 -0.319783 -0.736327 Vib (Bot) 4 0.433747D+00 -0.362764 -0.835294 Vib (Bot) 5 0.332086D+00 -0.478750 -1.102362 Vib (Bot) 6 0.326052D+00 -0.486713 -1.120699 Vib (Bot) 7 0.309219D+00 -0.509734 -1.173706 Vib (V=0) 0.428072D+01 0.631516 1.454120 Vib (V=0) 1 0.160563D+01 0.205644 0.473514 Vib (V=0) 2 0.129792D+01 0.113249 0.260765 Vib (V=0) 3 0.119233D+01 0.076395 0.175907 Vib (V=0) 4 0.116192D+01 0.065176 0.150073 Vib (V=0) 5 0.110023D+01 0.041485 0.095523 Vib (V=0) 6 0.109692D+01 0.040174 0.092503 Vib (V=0) 7 0.108789D+01 0.036586 0.084241 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139075D+06 5.143248 11.842766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003717143 -0.003590055 0.010037829 2 1 0.000000381 0.000013877 0.000015587 3 1 0.000015548 -0.000000939 -0.000010751 4 6 0.000022219 -0.000001355 -0.000002741 5 1 0.000000872 0.000001127 -0.000003786 6 6 0.003797457 -0.003587623 0.009999816 7 1 -0.000005743 0.000007569 0.000016863 8 1 -0.000002133 -0.000005519 -0.000004441 9 6 -0.003784147 0.003576231 -0.010006400 10 1 -0.000000117 -0.000006217 0.000014664 11 1 -0.000002626 0.000002263 0.000002578 12 6 0.000008207 0.000030211 -0.000043761 13 1 0.000003864 0.000001603 0.000001509 14 6 -0.003771795 0.003582356 -0.010039006 15 1 0.000001159 -0.000022991 0.000013808 16 1 -0.000000289 -0.000000539 0.000008231 ------------------------------------------------------------------- Cartesian Forces: Max 0.010039006 RMS 0.003259077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009189357 RMS 0.001746337 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00955 0.01096 0.01241 0.01542 0.02334 Eigenvalues --- 0.02455 0.02646 0.03504 0.03609 0.04706 Eigenvalues --- 0.05166 0.06179 0.07561 0.09637 0.11163 Eigenvalues --- 0.12586 0.13430 0.13581 0.13748 0.14486 Eigenvalues --- 0.14839 0.14904 0.16743 0.18943 0.22863 Eigenvalues --- 0.23501 0.34720 0.36774 0.37251 0.38918 Eigenvalues --- 0.39030 0.39357 0.39378 0.39797 0.39900 Eigenvalues --- 0.40007 0.42247 0.51387 0.52349 0.57109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 62.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027273 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00028 0.00000 -0.00005 -0.00005 2.02750 R2 2.03002 0.00135 0.00000 0.00003 0.00003 2.03005 R3 2.61037 0.00110 0.00000 -0.00008 -0.00008 2.61028 R4 4.15740 -0.00673 0.00000 0.00000 0.00000 4.15740 R5 4.74742 0.00069 0.00000 0.00067 0.00067 4.74809 R6 5.37631 -0.00068 0.00000 -0.00113 -0.00113 5.37519 R7 4.74856 -0.00027 0.00000 -0.00047 -0.00047 4.74809 R8 4.90846 -0.00244 0.00000 0.00016 0.00016 4.90862 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.61027 0.00110 0.00000 0.00001 0.00001 2.61028 R11 5.37422 -0.00142 0.00000 0.00097 0.00097 5.37519 R12 5.37450 -0.00161 0.00000 0.00067 0.00067 5.37518 R13 2.02754 0.00044 0.00000 -0.00004 -0.00004 2.02750 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R15 4.15740 -0.00919 0.00000 0.00000 0.00000 4.15740 R16 4.74744 0.00039 0.00000 0.00064 0.00064 4.74808 R17 4.74850 0.00030 0.00000 -0.00042 -0.00042 4.74808 R18 5.37607 -0.00248 0.00000 -0.00089 -0.00089 5.37519 R19 2.02749 0.00015 0.00000 0.00001 0.00001 2.02750 R20 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R21 2.61025 0.00079 0.00000 0.00003 0.00003 2.61028 R22 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R23 2.61035 -0.00013 0.00000 -0.00006 -0.00006 2.61028 R24 2.02753 0.00004 0.00000 -0.00003 -0.00003 2.02750 R25 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03005 A1 2.00722 -0.00002 0.00000 -0.00009 -0.00009 2.00713 A2 2.09039 0.00019 0.00000 -0.00003 -0.00003 2.09036 A3 2.09488 -0.00119 0.00000 0.00015 0.00015 2.09502 A4 2.06118 -0.00117 0.00000 0.00008 0.00008 2.06126 A5 2.12896 0.00189 0.00000 -0.00012 -0.00012 2.12884 A6 2.06119 -0.00075 0.00000 0.00007 0.00007 2.06126 A7 2.09030 0.00067 0.00000 0.00006 0.00006 2.09036 A8 2.09500 -0.00059 0.00000 0.00003 0.00003 2.09503 A9 2.00722 -0.00067 0.00000 -0.00009 -0.00009 2.00713 A10 2.00717 -0.00039 0.00000 -0.00004 -0.00004 2.00713 A11 2.09034 0.00046 0.00000 0.00001 0.00001 2.09036 A12 2.09503 -0.00034 0.00000 0.00000 0.00000 2.09503 A13 2.06127 -0.00040 0.00000 -0.00001 -0.00001 2.06125 A14 2.12877 0.00063 0.00000 0.00008 0.00008 2.12884 A15 2.06128 -0.00041 0.00000 -0.00003 -0.00003 2.06126 A16 2.09044 0.00060 0.00000 -0.00009 -0.00009 2.09036 A17 2.09503 -0.00040 0.00000 0.00000 0.00000 2.09503 A18 2.00711 -0.00044 0.00000 0.00002 0.00002 2.00713 D1 -2.92632 0.00061 0.00000 -0.00003 -0.00003 -2.92635 D2 0.48902 0.00090 0.00000 -0.00016 -0.00016 0.48886 D3 -0.25135 -0.00186 0.00000 0.00001 0.00001 -0.25134 D4 -3.11919 -0.00157 0.00000 -0.00012 -0.00012 -3.11932 D5 -0.48892 -0.00187 0.00000 0.00006 0.00006 -0.48886 D6 3.11921 -0.00029 0.00000 0.00011 0.00011 3.11932 D7 2.92642 -0.00153 0.00000 -0.00007 -0.00007 2.92635 D8 0.25137 0.00005 0.00000 -0.00002 -0.00002 0.25135 D9 2.92645 -0.00042 0.00000 -0.00009 -0.00009 2.92635 D10 -0.48891 -0.00124 0.00000 0.00005 0.00005 -0.48886 D11 0.25137 0.00034 0.00000 -0.00003 -0.00003 0.25135 D12 3.11921 -0.00048 0.00000 0.00012 0.00012 3.11932 D13 0.48894 0.00117 0.00000 -0.00009 -0.00009 0.48886 D14 -3.11907 0.00048 0.00000 -0.00025 -0.00025 -3.11932 D15 -2.92641 0.00035 0.00000 0.00006 0.00006 -2.92635 D16 -0.25124 -0.00033 0.00000 -0.00011 -0.00011 -0.25135 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-4.027334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0013 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0011 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0067 ! ! R5 R(1,15) 2.5122 -DE/DX = 0.0007 ! ! R6 R(2,12) 2.845 -DE/DX = -0.0007 ! ! R7 R(2,14) 2.5128 -DE/DX = -0.0003 ! ! R8 R(3,14) 2.5974 -DE/DX = -0.0024 ! ! R9 R(4,5) 1.076 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3813 -DE/DX = 0.0011 ! ! R11 R(4,10) 2.8439 -DE/DX = -0.0014 ! ! R12 R(4,15) 2.8441 -DE/DX = -0.0016 ! ! R13 R(6,7) 1.0729 -DE/DX = 0.0004 ! ! R14 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,9) 2.2 -DE/DX = -0.0092 ! ! R16 R(6,10) 2.5122 -DE/DX = 0.0004 ! ! R17 R(7,9) 2.5128 -DE/DX = 0.0003 ! ! R18 R(7,12) 2.8449 -DE/DX = -0.0025 ! ! R19 R(9,10) 1.0729 -DE/DX = 0.0002 ! ! R20 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3813 -DE/DX = 0.0008 ! ! R22 R(12,13) 1.076 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3813 -DE/DX = -0.0001 ! ! R24 R(14,15) 1.0729 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0054 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7705 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 120.0277 -DE/DX = -0.0012 ! ! A4 A(1,4,5) 118.0968 -DE/DX = -0.0012 ! ! A5 A(1,4,6) 121.9804 -DE/DX = 0.0019 ! ! A6 A(5,4,6) 118.0973 -DE/DX = -0.0008 ! ! A7 A(4,6,7) 119.7656 -DE/DX = 0.0007 ! ! A8 A(4,6,8) 120.0347 -DE/DX = -0.0006 ! ! A9 A(7,6,8) 115.0053 -DE/DX = -0.0007 ! ! A10 A(10,9,11) 115.0022 -DE/DX = -0.0004 ! ! A11 A(10,9,12) 119.7679 -DE/DX = 0.0005 ! ! A12 A(11,9,12) 120.0363 -DE/DX = -0.0003 ! ! A13 A(9,12,13) 118.102 -DE/DX = -0.0004 ! ! A14 A(9,12,14) 121.9694 -DE/DX = 0.0006 ! ! A15 A(13,12,14) 118.1027 -DE/DX = -0.0004 ! ! A16 A(12,14,15) 119.7736 -DE/DX = 0.0006 ! ! A17 A(12,14,16) 120.0364 -DE/DX = -0.0004 ! ! A18 A(15,14,16) 114.9991 -DE/DX = -0.0004 ! ! D1 D(2,1,4,5) -167.6657 -DE/DX = 0.0006 ! ! D2 D(2,1,4,6) 28.0189 -DE/DX = 0.0009 ! ! D3 D(3,1,4,5) -14.4013 -DE/DX = -0.0019 ! ! D4 D(3,1,4,6) -178.7167 -DE/DX = -0.0016 ! ! D5 D(1,4,6,7) -28.013 -DE/DX = -0.0019 ! ! D6 D(1,4,6,8) 178.7178 -DE/DX = -0.0003 ! ! D7 D(5,4,6,7) 167.6716 -DE/DX = -0.0015 ! ! D8 D(5,4,6,8) 14.4024 -DE/DX = 0.0001 ! ! D9 D(10,9,12,13) 167.673 -DE/DX = -0.0004 ! ! D10 D(10,9,12,14) -28.0123 -DE/DX = -0.0012 ! ! D11 D(11,9,12,13) 14.4026 -DE/DX = 0.0003 ! ! D12 D(11,9,12,14) 178.7173 -DE/DX = -0.0005 ! ! D13 D(9,12,14,15) 28.0143 -DE/DX = 0.0012 ! ! D14 D(9,12,14,16) -178.7096 -DE/DX = 0.0005 ! ! D15 D(13,12,14,15) -167.6711 -DE/DX = 0.0003 ! ! 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