Entering Link 1 = C:\G09W\l1.exe PID= 1724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 23-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\Opt reactan ts\Gauche\react gauche 1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73221 -1.24551 0.80378 C 0.03612 0.05529 0.49012 C 0.17488 0.44406 -1.00478 C -0.50713 -0.54802 -1.91343 C -1.14875 -1.62332 -1.50968 C 1.38498 -1.98134 -0.06994 H 0.66884 -1.56595 1.82987 H 0.4701 0.84919 1.09251 H -1.01465 -0.01413 0.75116 H 1.2256 0.52241 -1.26351 H -0.26999 1.42565 -1.14645 H -0.44315 -0.32836 -2.96567 H -1.61457 -2.29813 -2.2022 H -1.23752 -1.87341 -0.46837 H 1.86063 -2.90231 0.20848 H 1.47355 -1.69251 -1.10119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 estimate D2E/DX2 ! ! R2 R(1,6) 1.3157 estimate D2E/DX2 ! ! R3 R(1,7) 1.0768 estimate D2E/DX2 ! ! R4 R(2,3) 1.5509 estimate D2E/DX2 ! ! R5 R(2,8) 1.087 estimate D2E/DX2 ! ! R6 R(2,9) 1.0849 estimate D2E/DX2 ! ! R7 R(3,4) 1.5083 estimate D2E/DX2 ! ! R8 R(3,10) 1.0849 estimate D2E/DX2 ! ! R9 R(3,11) 1.087 estimate D2E/DX2 ! ! R10 R(4,5) 1.3157 estimate D2E/DX2 ! ! R11 R(4,12) 1.0768 estimate D2E/DX2 ! ! R12 R(5,13) 1.0733 estimate D2E/DX2 ! ! R13 R(5,14) 1.0746 estimate D2E/DX2 ! ! R14 R(6,15) 1.0733 estimate D2E/DX2 ! ! R15 R(6,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.975 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3179 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.7071 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.0463 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.2926 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.9835 estimate D2E/DX2 ! ! A7 A(3,2,8) 108.3842 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.5495 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.4623 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.0461 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.5495 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.3843 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.9834 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.2929 estimate D2E/DX2 ! ! A15 A(10,3,11) 107.4623 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.975 estimate D2E/DX2 ! ! A17 A(3,4,12) 115.3179 estimate D2E/DX2 ! ! A18 A(5,4,12) 119.7071 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.8383 estimate D2E/DX2 ! ! A20 A(4,5,14) 121.8622 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.2994 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.8383 estimate D2E/DX2 ! ! A23 A(1,6,16) 121.8622 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2994 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0517 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -120.2021 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 122.0492 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 59.8496 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -57.8991 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -179.8259 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.3264 estimate D2E/DX2 ! ! D9 D(7,1,6,15) 0.1203 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -179.7274 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 64.1794 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -58.1686 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -175.142 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -175.1422 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 62.5098 estimate D2E/DX2 ! ! D16 D(8,2,3,11) -54.4636 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -58.1689 estimate D2E/DX2 ! ! D18 D(9,2,3,10) 179.4831 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 62.5098 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -0.0538 estimate D2E/DX2 ! ! D21 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 122.0468 estimate D2E/DX2 ! ! D23 D(10,3,4,12) -57.8993 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -120.2044 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 59.8494 estimate D2E/DX2 ! ! D26 D(3,4,5,13) -179.8231 estimate D2E/DX2 ! ! D27 D(3,4,5,14) 0.3262 estimate D2E/DX2 ! ! D28 D(12,4,5,13) 0.1209 estimate D2E/DX2 ! ! D29 D(12,4,5,14) -179.7298 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732206 -1.245510 0.803783 2 6 0 0.036119 0.055292 0.490122 3 6 0 0.174880 0.444064 -1.004782 4 6 0 -0.507130 -0.548016 -1.913431 5 6 0 -1.148751 -1.623315 -1.509681 6 6 0 1.384980 -1.981344 -0.069940 7 1 0 0.668840 -1.565954 1.829872 8 1 0 0.470096 0.849188 1.092513 9 1 0 -1.014655 -0.014132 0.751163 10 1 0 1.225600 0.522415 -1.263505 11 1 0 -0.269992 1.425646 -1.146447 12 1 0 -0.443147 -0.328364 -2.965674 13 1 0 -1.614566 -2.298130 -2.202197 14 1 0 -1.237525 -1.873409 -0.468373 15 1 0 1.860627 -2.902309 0.208484 16 1 0 1.473550 -1.692511 -1.101193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508311 0.000000 3 C 2.536963 1.550851 0.000000 4 C 3.066872 2.536960 1.508311 0.000000 5 C 3.005470 2.867203 2.506188 1.315659 0.000000 6 C 1.315659 2.506188 2.867207 3.005490 2.936125 7 H 1.076827 2.196292 3.509905 4.053568 3.802570 8 H 2.130687 1.086960 2.156369 3.455843 3.937684 9 H 2.137892 1.084937 2.169857 2.764538 2.778285 10 H 2.764539 2.169857 1.084937 2.137891 3.209720 11 H 3.455846 2.156371 1.086961 2.130690 3.193794 12 H 4.053569 3.509903 2.196292 1.076827 2.072364 13 H 3.956168 3.938520 3.486481 2.091100 1.073283 14 H 2.427443 2.502153 2.766461 2.092448 1.074594 15 H 2.091100 3.486481 3.938525 3.956197 3.693816 16 H 2.092447 2.766461 2.502158 2.427487 2.654828 6 7 8 9 10 6 C 0.000000 7 H 2.072364 0.000000 8 H 3.193779 2.533004 0.000000 9 H 3.209732 2.530992 1.751093 0.000000 10 H 2.778275 3.773625 2.495675 3.060312 0.000000 11 H 3.937688 4.323141 2.427545 2.495677 1.751092 12 H 3.802587 5.075963 4.323139 3.773624 2.530992 13 H 3.693799 4.691226 5.010643 3.781385 4.111345 14 H 2.654794 3.001780 3.572796 2.234692 3.526924 15 H 1.073283 2.415595 4.097416 4.111365 3.781369 16 H 1.074594 3.042156 3.504212 3.526945 2.234664 11 12 13 14 15 11 H 0.000000 12 H 2.533007 0.000000 13 H 4.097438 2.415595 0.000000 14 H 3.504236 3.042157 1.824471 0.000000 15 H 5.010646 4.691253 4.272398 3.333964 0.000000 16 H 3.572799 3.001819 3.333984 2.789823 1.824471 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 -1.509192 -0.089398 -0.271579 2 6 0 -0.601162 1.095033 -0.489775 3 6 0 0.601177 1.095028 0.489775 4 6 0 1.509201 -0.089405 0.271567 5 6 0 1.323774 -1.024986 -0.634669 6 6 0 -1.323791 -1.024968 0.634674 7 1 0 -2.363291 -0.141460 -0.925308 8 1 0 -1.165063 2.012189 -0.340369 9 1 0 -0.236863 1.099650 -1.511711 10 1 0 0.236877 1.099634 1.511711 11 1 0 1.165078 2.012187 0.340381 12 1 0 2.363302 -0.141475 0.925293 13 1 0 2.002264 -1.849328 -0.744435 14 1 0 0.486091 -1.004980 -1.307454 15 1 0 -2.002306 -1.849287 0.744458 16 1 0 -0.486129 -1.004951 1.307485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9523712 3.2316828 2.5038953 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1403529187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677330372 A.U. after 11 cycles Convg = 0.5353D-08 -V/T = 2.0013 ********************************************************************** 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 -- -11.16651 -11.16636 -11.16493 -11.16486 -11.14948 Alpha occ. eigenvalues -- -11.14919 -1.10753 -1.03560 -0.97123 -0.88301 Alpha occ. eigenvalues -- -0.75936 -0.71927 -0.66564 -0.64941 -0.59571 Alpha occ. eigenvalues -- -0.58767 -0.53592 -0.53397 -0.50308 -0.47716 Alpha occ. eigenvalues -- -0.45293 -0.37715 -0.33249 Alpha virt. eigenvalues -- 0.18698 0.20442 0.27564 0.30023 0.32069 Alpha virt. eigenvalues -- 0.32118 0.35352 0.35765 0.38241 0.38837 Alpha virt. eigenvalues -- 0.38966 0.39871 0.40425 0.51983 0.52001 Alpha virt. eigenvalues -- 0.59094 0.64281 0.88007 0.92504 0.93442 Alpha virt. eigenvalues -- 0.94495 0.98940 1.04357 1.05602 1.06876 Alpha virt. eigenvalues -- 1.07783 1.09887 1.11969 1.13040 1.17952 Alpha virt. eigenvalues -- 1.19905 1.22331 1.32672 1.34311 1.36180 Alpha virt. eigenvalues -- 1.36912 1.38131 1.41087 1.43110 1.43453 Alpha virt. eigenvalues -- 1.46401 1.50779 1.53139 1.66296 1.70228 Alpha virt. eigenvalues -- 1.80404 1.80515 2.01270 2.08920 2.29064 Alpha virt. eigenvalues -- 2.69989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301534 0.263949 -0.085211 0.007613 -0.010718 0.546559 2 C 0.263949 5.447891 0.264629 -0.085212 -0.008254 -0.075846 3 C -0.085211 0.264629 5.447890 0.263949 -0.075846 -0.008254 4 C 0.007613 -0.085212 0.263949 5.301529 0.546559 -0.010717 5 C -0.010718 -0.008254 -0.075846 0.546559 5.225731 -0.024848 6 C 0.546559 -0.075846 -0.008254 -0.010717 -0.024848 5.225729 7 H 0.405047 -0.040378 0.002496 -0.000104 0.000144 -0.042752 8 H -0.046244 0.391474 -0.039686 0.003510 -0.000006 0.001180 9 H -0.049005 0.384088 -0.041421 -0.002009 0.002159 0.001318 10 H -0.002009 -0.041421 0.384088 -0.049005 0.001318 0.002159 11 H 0.003510 -0.039686 0.391474 -0.046244 0.001180 -0.000006 12 H -0.000104 0.002497 -0.040378 0.405047 -0.042752 0.000143 13 H 0.000083 0.000034 0.002672 -0.050573 0.396919 0.000368 14 H -0.004153 -0.003613 -0.002738 -0.052341 0.401069 -0.001147 15 H -0.050573 0.002672 0.000034 0.000083 0.000368 0.396919 16 H -0.052341 -0.002738 -0.003612 -0.004153 -0.001146 0.401069 7 8 9 10 11 12 1 C 0.405047 -0.046244 -0.049005 -0.002009 0.003510 -0.000104 2 C -0.040378 0.391474 0.384088 -0.041421 -0.039686 0.002497 3 C 0.002496 -0.039686 -0.041421 0.384088 0.391474 -0.040378 4 C -0.000104 0.003510 -0.002009 -0.049005 -0.046244 0.405047 5 C 0.000144 -0.000006 0.002159 0.001318 0.001180 -0.042752 6 C -0.042752 0.001180 0.001318 0.002159 -0.000006 0.000143 7 H 0.459911 -0.000727 -0.000530 -0.000007 -0.000027 0.000001 8 H -0.000727 0.495285 -0.026148 -0.001444 -0.002358 -0.000027 9 H -0.000530 -0.026148 0.506505 0.003146 -0.001444 -0.000007 10 H -0.000007 -0.001444 0.003146 0.506506 -0.026148 -0.000530 11 H -0.000027 -0.002358 -0.001444 -0.026148 0.495286 -0.000727 12 H 0.000001 -0.000027 -0.000007 -0.000530 -0.000727 0.459912 13 H 0.000002 0.000000 -0.000043 -0.000054 -0.000057 -0.002570 14 H 0.000090 0.000192 0.000517 0.000112 -0.000017 0.002157 15 H -0.002570 -0.000057 -0.000054 -0.000043 0.000000 0.000002 16 H 0.002157 -0.000017 0.000112 0.000517 0.000191 0.000090 13 14 15 16 1 C 0.000083 -0.004153 -0.050573 -0.052341 2 C 0.000034 -0.003613 0.002672 -0.002738 3 C 0.002672 -0.002738 0.000034 -0.003612 4 C -0.050573 -0.052341 0.000083 -0.004153 5 C 0.396919 0.401069 0.000368 -0.001146 6 C 0.000368 -0.001147 0.396919 0.401069 7 H 0.000002 0.000090 -0.002570 0.002157 8 H 0.000000 0.000192 -0.000057 -0.000017 9 H -0.000043 0.000517 -0.000054 0.000112 10 H -0.000054 0.000112 -0.000043 0.000517 11 H -0.000057 -0.000017 0.000000 0.000191 12 H -0.002570 0.002157 0.000002 0.000090 13 H 0.466707 -0.021012 -0.000002 0.000065 14 H -0.021012 0.453317 0.000065 0.000203 15 H -0.000002 0.000065 0.466706 -0.021012 16 H 0.000065 0.000203 -0.021012 0.453318 Mulliken atomic charges: 1 1 C -0.227936 2 C -0.460087 3 C -0.460088 4 C -0.227933 5 C -0.411875 6 C -0.411874 7 H 0.217247 8 H 0.225074 9 H 0.222817 10 H 0.222816 11 H 0.225073 12 H 0.217246 13 H 0.207462 14 H 0.227299 15 H 0.207462 16 H 0.227297 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010689 2 C -0.012196 3 C -0.012198 4 C -0.010687 5 C 0.022885 6 C 0.022885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 590.8938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3048 Z= 0.0000 Tot= 0.3048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2923 YY= -37.8943 ZZ= -38.7336 XY= 0.0000 XZ= 2.3423 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6522 YY= 0.7458 ZZ= -0.0936 XY= 0.0000 XZ= 2.3423 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.8442 ZZZ= 0.0002 XYY= 0.0001 XXY= -3.4247 XXZ= 0.0002 XZZ= -0.0002 YZZ= -0.4603 YYZ= 0.0000 XYZ= 2.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.9663 YYYY= -258.9607 ZZZZ= -130.6830 XXXY= 0.0004 XXXZ= 18.2609 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= 5.4821 ZZZY= -0.0002 XXYY= -103.0771 XXZZ= -93.5180 YYZZ= -66.4241 XXYZ= -0.0003 YYXZ= -4.4540 ZZXY= 0.0002 N-N= 2.301403529187D+02 E-N=-9.987099398967D+02 KE= 2.313715123378D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005918334 -0.002566995 0.006585866 2 6 0.007809629 0.004929879 -0.009385071 3 6 -0.007839057 -0.000345447 0.010574868 4 6 -0.005905335 0.000889789 -0.007020945 5 6 -0.010809604 0.002507673 -0.002804442 6 6 0.010791072 0.000953928 0.003703298 7 1 -0.000251157 -0.000793523 -0.000213137 8 1 -0.000820233 -0.000891107 0.001499587 9 1 -0.000091647 0.000773919 0.000642079 10 1 0.000080869 0.000989562 -0.000184735 11 1 0.000825983 -0.000040483 -0.001740890 12 1 0.000259930 -0.000793508 -0.000198803 13 1 -0.000494778 0.000727134 -0.001108711 14 1 -0.001209394 -0.001512425 -0.007447409 15 1 0.000488199 0.000101067 0.001323420 16 1 0.001247191 -0.004929464 0.005775025 ------------------------------------------------------------------- Cartesian Forces: Max 0.010809604 RMS 0.004359280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049133275 RMS 0.013083209 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27579 0.31521 0.31521 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.630251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.54854805D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.22159720 RMS(Int)= 0.00659302 Iteration 2 RMS(Cart)= 0.01327933 RMS(Int)= 0.00050553 Iteration 3 RMS(Cart)= 0.00007781 RMS(Int)= 0.00050387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85030 0.01821 0.00000 0.02343 0.02343 2.87372 R2 2.48624 0.00121 0.00000 0.00084 0.00084 2.48708 R3 2.03491 0.00005 0.00000 0.00005 0.00005 2.03496 R4 2.93068 0.00794 0.00000 0.01142 0.01142 2.94211 R5 2.05406 -0.00015 0.00000 -0.00017 -0.00017 2.05388 R6 2.05023 0.00019 0.00000 0.00023 0.00023 2.05046 R7 2.85030 0.01821 0.00000 0.02343 0.02343 2.87372 R8 2.05023 0.00019 0.00000 0.00023 0.00023 2.05046 R9 2.05406 -0.00015 0.00000 -0.00017 -0.00017 2.05388 R10 2.48624 0.00121 0.00000 0.00084 0.00084 2.48708 R11 2.03491 0.00005 0.00000 0.00005 0.00005 2.03496 R12 2.02821 0.00047 0.00000 0.00053 0.00053 2.02874 R13 2.03069 -0.00676 0.00000 -0.00764 -0.00764 2.02304 R14 2.02821 0.00047 0.00000 0.00053 0.00053 2.02874 R15 2.03069 -0.00676 0.00000 -0.00764 -0.00764 2.02304 A1 2.18122 0.02768 0.00000 0.04792 0.04781 2.22904 A2 2.01268 -0.01327 0.00000 -0.02270 -0.02281 1.98987 A3 2.08928 -0.01440 0.00000 -0.02520 -0.02531 2.06398 A4 1.95558 0.04913 0.00000 0.08976 0.08952 2.04510 A5 1.90752 -0.02432 0.00000 -0.05679 -0.05634 1.85118 A6 1.91957 -0.00600 0.00000 0.00796 0.00709 1.92666 A7 1.89166 -0.00878 0.00000 -0.01568 -0.01463 1.87703 A8 1.91200 -0.01744 0.00000 -0.02382 -0.02539 1.88661 A9 1.87557 0.00562 0.00000 -0.00581 -0.00638 1.86919 A10 1.95557 0.04913 0.00000 0.08977 0.08952 2.04510 A11 1.91200 -0.01744 0.00000 -0.02382 -0.02539 1.88661 A12 1.89166 -0.00878 0.00000 -0.01568 -0.01463 1.87703 A13 1.91957 -0.00600 0.00000 0.00796 0.00709 1.92666 A14 1.90752 -0.02432 0.00000 -0.05679 -0.05634 1.85118 A15 1.87557 0.00562 0.00000 -0.00581 -0.00638 1.86919 A16 2.18122 0.02768 0.00000 0.04792 0.04782 2.22904 A17 2.01268 -0.01327 0.00000 -0.02270 -0.02281 1.98987 A18 2.08928 -0.01440 0.00000 -0.02520 -0.02531 2.06397 A19 2.12648 -0.00398 0.00000 -0.00881 -0.00881 2.11767 A20 2.12690 0.00571 0.00000 0.01264 0.01263 2.13953 A21 2.02981 -0.00173 0.00000 -0.00383 -0.00383 2.02598 A22 2.12648 -0.00398 0.00000 -0.00881 -0.00881 2.11767 A23 2.12690 0.00571 0.00000 0.01263 0.01263 2.13953 A24 2.02981 -0.00173 0.00000 -0.00383 -0.00383 2.02598 D1 -0.00090 0.00495 0.00000 0.03095 0.02989 0.02898 D2 -2.09792 0.00085 0.00000 0.03131 0.03195 -2.06598 D3 2.13016 0.01202 0.00000 0.06749 0.06798 2.19814 D4 -3.14159 0.00068 0.00000 0.00293 0.00182 -3.13977 D5 1.04457 -0.00342 0.00000 0.00329 0.00388 1.04846 D6 -1.01053 0.00774 0.00000 0.03947 0.03992 -0.97061 D7 -3.13855 -0.00286 0.00000 -0.01804 -0.01801 3.12662 D8 0.00570 -0.00238 0.00000 -0.01542 -0.01539 -0.00969 D9 0.00210 0.00159 0.00000 0.01113 0.01110 0.01320 D10 -3.13684 0.00207 0.00000 0.01375 0.01372 -3.12312 D11 1.12014 0.01952 0.00000 0.11069 0.11047 1.23061 D12 -1.01523 0.00618 0.00000 0.05658 0.05662 -0.95861 D13 -3.05680 0.01410 0.00000 0.08562 0.08547 -2.97134 D14 -3.05681 0.01410 0.00000 0.08562 0.08547 -2.97134 D15 1.09100 0.00076 0.00000 0.03150 0.03162 1.12262 D16 -0.95057 0.00868 0.00000 0.06054 0.06047 -0.89010 D17 -1.01524 0.00618 0.00000 0.05658 0.05662 -0.95862 D18 3.13257 -0.00715 0.00000 0.00247 0.00277 3.13534 D19 1.09100 0.00076 0.00000 0.03151 0.03162 1.12262 D20 -0.00094 0.00495 0.00000 0.03096 0.02989 0.02895 D21 3.14159 0.00067 0.00000 0.00293 0.00182 -3.13977 D22 2.13012 0.01202 0.00000 0.06750 0.06798 2.19810 D23 -1.01053 0.00774 0.00000 0.03947 0.03991 -0.97062 D24 -2.09796 0.00086 0.00000 0.03131 0.03195 -2.06601 D25 1.04457 -0.00342 0.00000 0.00328 0.00388 1.04845 D26 -3.13851 -0.00286 0.00000 -0.01805 -0.01802 3.12666 D27 0.00569 -0.00238 0.00000 -0.01541 -0.01538 -0.00969 D28 0.00211 0.00159 0.00000 0.01112 0.01109 0.01320 D29 -3.13688 0.00207 0.00000 0.01376 0.01373 -3.12314 Item Value Threshold Converged? Maximum Force 0.049133 0.000450 NO RMS Force 0.013083 0.000300 NO Maximum Displacement 0.608677 0.001800 NO RMS Displacement 0.219016 0.001200 NO Predicted change in Energy=-2.264908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864355 -1.241384 0.892968 2 6 0 0.090633 0.001736 0.482409 3 6 0 0.121012 0.392888 -1.024244 4 6 0 -0.639577 -0.502576 -1.989750 5 6 0 -1.357008 -1.568351 -1.704189 6 6 0 1.593172 -2.025489 0.127374 7 1 0 0.807325 -1.465568 1.944685 8 1 0 0.524721 0.825146 1.043521 9 1 0 -0.947136 -0.080690 0.788332 10 1 0 1.158743 0.481554 -1.328546 11 1 0 -0.324192 1.380183 -1.115491 12 1 0 -0.583112 -0.186426 -3.017603 13 1 0 -1.865646 -2.120905 -2.471336 14 1 0 -1.474148 -1.933694 -0.704751 15 1 0 2.110448 -2.875425 0.530582 16 1 0 1.711545 -1.857389 -0.923247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520708 0.000000 3 C 2.626615 1.556896 0.000000 4 C 3.334323 2.626615 1.520708 0.000000 5 C 3.433159 3.056476 2.548201 1.316104 0.000000 6 C 1.316104 2.548199 3.056473 3.433169 3.502450 7 H 1.076856 2.192003 3.569233 4.301239 4.243723 8 H 2.099658 1.086869 2.150693 3.509867 4.101176 9 H 2.153987 1.085056 2.156536 2.826715 2.931517 10 H 2.826712 2.156535 1.085056 2.153986 3.266836 11 H 3.509867 2.150694 1.086869 2.099662 3.179171 12 H 4.301239 3.569232 2.192003 1.076856 2.057592 13 H 4.420973 4.130041 3.515685 2.086662 1.073565 14 H 2.915578 2.757495 2.838943 2.096624 1.070548 15 H 2.086662 3.515683 4.130038 4.420987 4.327343 16 H 2.096624 2.838938 2.757489 2.915600 3.179533 6 7 8 9 10 6 C 0.000000 7 H 2.057593 0.000000 8 H 3.179156 2.477768 0.000000 9 H 3.266845 2.516580 1.747004 0.000000 10 H 2.931500 3.824763 2.479262 3.038423 0.000000 11 H 4.101171 4.329354 2.385383 2.479264 1.747004 12 H 4.243730 5.309785 4.329353 3.824765 2.516579 13 H 4.327334 5.203410 5.171778 3.953678 4.150384 14 H 3.179514 3.527573 3.829247 2.437347 3.626935 15 H 1.073565 2.384431 4.058554 4.150398 3.953657 16 H 1.070549 3.032519 3.531674 3.626948 2.437316 11 12 13 14 15 11 H 0.000000 12 H 2.477768 0.000000 13 H 4.058573 2.384430 0.000000 14 H 3.531698 3.032519 1.819104 0.000000 15 H 5.171772 5.203422 5.038863 3.906691 0.000000 16 H 3.829237 3.527590 3.906701 3.194089 1.819105 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 -1.633415 -0.058821 -0.333732 2 6 0 -0.600872 1.045909 -0.494910 3 6 0 0.600871 1.045909 0.494908 4 6 0 1.633421 -0.058813 0.333722 5 6 0 1.655528 -1.014411 -0.570973 6 6 0 -1.655530 -1.014405 0.570978 7 1 0 -2.440610 -0.011315 -1.044927 8 1 0 -1.137427 1.981260 -0.358857 9 1 0 -0.205283 1.049140 -1.505279 10 1 0 0.205281 1.049125 1.505277 11 1 0 1.137418 1.981267 0.358868 12 1 0 2.440617 -0.011305 1.044917 13 1 0 2.447299 -1.738899 -0.598519 14 1 0 0.898067 -1.116310 -1.320601 15 1 0 -2.447309 -1.738883 0.598539 16 1 0 -0.898081 -1.116285 1.320622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1886894 2.5981514 2.1355088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8101211848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686684318 A.U. after 12 cycles Convg = 0.4690D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002607621 -0.000617846 -0.001542038 2 6 0.001743650 -0.000455743 -0.008494476 3 6 -0.001713790 -0.004548295 0.007196039 4 6 0.002620759 -0.001260400 0.001054485 5 6 -0.000935886 0.002029576 0.001518599 6 6 0.000909640 0.002523680 -0.000337013 7 1 -0.001605272 0.000400760 0.000402982 8 1 -0.002660673 0.002304346 -0.000166598 9 1 0.000582300 -0.001978216 0.003083170 10 1 -0.000568658 -0.000235967 -0.003657929 11 1 0.002634394 0.001962747 0.001274025 12 1 0.001598600 0.000565145 -0.000152405 13 1 -0.000339967 0.000734626 -0.000276815 14 1 0.001584306 -0.001307972 0.001100133 15 1 0.000331357 0.000510493 0.000599859 16 1 -0.001573141 -0.000626935 -0.001602018 ------------------------------------------------------------------- Cartesian Forces: Max 0.008494476 RMS 0.002305006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008218618 RMS 0.002100387 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.35D-03 DEPred=-2.26D-02 R= 4.13D-01 Trust test= 4.13D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00656 0.00720 0.01721 0.01781 Eigenvalues --- 0.03199 0.03204 0.03204 0.03205 0.03605 Eigenvalues --- 0.04022 0.05343 0.05549 0.10014 0.10022 Eigenvalues --- 0.13288 0.13733 0.15978 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.22001 0.22016 Eigenvalues --- 0.22059 0.27161 0.30444 0.31521 0.35161 Eigenvalues --- 0.35166 0.35402 0.35404 0.36376 0.36380 Eigenvalues --- 0.36461 0.36656 0.36818 0.36818 0.53097 Eigenvalues --- 0.63025 0.631181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.73084072D-04 EMin= 2.79490968D-03 Quartic linear search produced a step of -0.13977. Iteration 1 RMS(Cart)= 0.03153746 RMS(Int)= 0.00039014 Iteration 2 RMS(Cart)= 0.00053590 RMS(Int)= 0.00007101 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00007101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87372 -0.00477 -0.00327 -0.00794 -0.01122 2.86251 R2 2.48708 -0.00084 -0.00012 -0.00096 -0.00107 2.48600 R3 2.03496 0.00040 -0.00001 0.00094 0.00094 2.03590 R4 2.94211 -0.00822 -0.00160 -0.02311 -0.02470 2.91741 R5 2.05388 0.00060 0.00002 0.00142 0.00144 2.05533 R6 2.05046 0.00046 -0.00003 0.00117 0.00114 2.05160 R7 2.87372 -0.00477 -0.00327 -0.00794 -0.01122 2.86251 R8 2.05046 0.00046 -0.00003 0.00117 0.00114 2.05160 R9 2.05388 0.00060 0.00002 0.00142 0.00144 2.05533 R10 2.48708 -0.00084 -0.00012 -0.00096 -0.00107 2.48600 R11 2.03496 0.00040 -0.00001 0.00094 0.00094 2.03590 R12 2.02874 -0.00002 -0.00007 0.00007 0.00000 2.02874 R13 2.02304 0.00130 0.00107 0.00138 0.00245 2.02549 R14 2.02874 -0.00002 -0.00007 0.00007 0.00000 2.02874 R15 2.02304 0.00130 0.00107 0.00138 0.00245 2.02549 A1 2.22904 -0.00297 -0.00668 -0.00158 -0.00825 2.22079 A2 1.98987 0.00012 0.00319 -0.00628 -0.00308 1.98679 A3 2.06398 0.00284 0.00354 0.00775 0.01130 2.07527 A4 2.04510 -0.00460 -0.01251 0.00136 -0.01112 2.03398 A5 1.85118 0.00358 0.00787 0.01265 0.02051 1.87169 A6 1.92666 -0.00147 -0.00099 -0.01775 -0.01854 1.90812 A7 1.87703 -0.00044 0.00204 -0.00437 -0.00245 1.87458 A8 1.88661 0.00457 0.00355 0.01703 0.02073 1.90734 A9 1.86919 -0.00156 0.00089 -0.01020 -0.00917 1.86002 A10 2.04510 -0.00460 -0.01251 0.00136 -0.01112 2.03398 A11 1.88661 0.00457 0.00355 0.01704 0.02073 1.90734 A12 1.87703 -0.00044 0.00204 -0.00437 -0.00245 1.87458 A13 1.92666 -0.00147 -0.00099 -0.01775 -0.01854 1.90812 A14 1.85118 0.00358 0.00787 0.01265 0.02051 1.87169 A15 1.86919 -0.00156 0.00089 -0.01020 -0.00916 1.86002 A16 2.22904 -0.00297 -0.00668 -0.00158 -0.00825 2.22079 A17 1.98987 0.00012 0.00319 -0.00628 -0.00308 1.98679 A18 2.06397 0.00284 0.00354 0.00775 0.01130 2.07527 A19 2.11767 -0.00051 0.00123 -0.00448 -0.00335 2.11432 A20 2.13953 -0.00006 -0.00177 0.00224 0.00037 2.13990 A21 2.02598 0.00058 0.00054 0.00235 0.00279 2.02876 A22 2.11767 -0.00051 0.00123 -0.00448 -0.00335 2.11432 A23 2.13953 -0.00006 -0.00177 0.00224 0.00037 2.13990 A24 2.02598 0.00058 0.00054 0.00235 0.00279 2.02876 D1 0.02898 -0.00068 -0.00418 -0.01584 -0.01994 0.00904 D2 -2.06598 0.00006 -0.00447 -0.02067 -0.02524 -2.09122 D3 2.19814 0.00066 -0.00950 -0.00678 -0.01626 2.18188 D4 -3.13977 -0.00079 -0.00025 -0.02095 -0.02112 3.12229 D5 1.04846 -0.00005 -0.00054 -0.02578 -0.02643 1.02203 D6 -0.97061 0.00055 -0.00558 -0.01190 -0.01744 -0.98806 D7 3.12662 -0.00066 0.00252 -0.01809 -0.01558 3.11104 D8 -0.00969 -0.00171 0.00215 -0.04528 -0.04314 -0.05283 D9 0.01320 -0.00050 -0.00155 -0.01259 -0.01413 -0.00094 D10 -3.12312 -0.00155 -0.00192 -0.03978 -0.04169 3.11838 D11 1.23061 -0.00148 -0.01544 0.03763 0.02214 1.25275 D12 -0.95861 0.00011 -0.00791 0.04605 0.03813 -0.92048 D13 -2.97134 -0.00015 -0.01195 0.05159 0.03962 -2.93171 D14 -2.97134 -0.00015 -0.01195 0.05159 0.03963 -2.93171 D15 1.12262 0.00144 -0.00442 0.06001 0.05562 1.17824 D16 -0.89010 0.00118 -0.00845 0.06555 0.05711 -0.83300 D17 -0.95862 0.00011 -0.00791 0.04605 0.03814 -0.92048 D18 3.13534 0.00170 -0.00039 0.05447 0.05412 -3.09372 D19 1.12262 0.00144 -0.00442 0.06001 0.05562 1.17824 D20 0.02895 -0.00067 -0.00418 -0.01582 -0.01992 0.00903 D21 -3.13977 -0.00079 -0.00025 -0.02097 -0.02114 3.12227 D22 2.19810 0.00066 -0.00950 -0.00676 -0.01624 2.18186 D23 -0.97062 0.00055 -0.00558 -0.01191 -0.01746 -0.98808 D24 -2.06601 0.00006 -0.00447 -0.02065 -0.02522 -2.09123 D25 1.04845 -0.00005 -0.00054 -0.02580 -0.02644 1.02201 D26 3.12666 -0.00066 0.00252 -0.01813 -0.01562 3.11103 D27 -0.00969 -0.00171 0.00215 -0.04528 -0.04314 -0.05283 D28 0.01320 -0.00050 -0.00155 -0.01260 -0.01414 -0.00094 D29 -3.12314 -0.00154 -0.00192 -0.03974 -0.04165 3.11839 Item Value Threshold Converged? Maximum Force 0.008219 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.101330 0.001800 NO RMS Displacement 0.031393 0.001200 NO Predicted change in Energy=-8.793397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851620 -1.235909 0.883731 2 6 0 0.076754 -0.000257 0.474726 3 6 0 0.134936 0.387572 -1.018458 4 6 0 -0.626863 -0.502144 -1.978980 5 6 0 -1.342086 -1.565629 -1.682178 6 6 0 1.578165 -2.012576 0.109421 7 1 0 0.796431 -1.455574 1.937005 8 1 0 0.478405 0.835118 1.043733 9 1 0 -0.960327 -0.110258 0.776414 10 1 0 1.172310 0.450091 -1.332468 11 1 0 -0.278008 1.389527 -1.110691 12 1 0 -0.572312 -0.181302 -3.006001 13 1 0 -1.867298 -2.111500 -2.442911 14 1 0 -1.420527 -1.948862 -0.684264 15 1 0 2.111895 -2.853379 0.510322 16 1 0 1.658038 -1.861309 -0.948686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514773 0.000000 3 C 2.601470 1.543825 0.000000 4 C 3.304457 2.601469 1.514773 0.000000 5 C 3.391894 3.019226 2.537146 1.315536 0.000000 6 C 1.315536 2.537146 3.019227 3.391899 3.455062 7 H 1.077351 2.184981 3.545352 4.274312 4.205217 8 H 2.110460 1.087632 2.137967 3.485210 4.063048 9 H 2.135828 1.085658 2.160787 2.803029 2.882450 10 H 2.803030 2.160788 1.085658 2.135826 3.241544 11 H 3.485210 2.137966 1.087632 2.110461 3.192460 12 H 4.274317 3.545352 2.184981 1.077351 2.064321 13 H 4.384714 4.092589 3.504763 2.084211 1.073563 14 H 2.851238 2.717015 2.826671 2.097423 1.071845 15 H 2.084211 3.504764 4.092590 4.384715 4.288978 16 H 2.097423 2.826671 2.717015 2.851247 3.102608 6 7 8 9 10 6 C 0.000000 7 H 2.064321 0.000000 8 H 3.192455 2.479182 0.000000 9 H 3.241549 2.498609 1.742167 0.000000 10 H 2.882446 3.802933 2.505211 3.051150 0.000000 11 H 4.063048 4.305516 2.349696 2.505210 1.742167 12 H 4.205231 5.284934 4.305515 3.802928 2.498614 13 H 4.288986 5.168109 5.132403 3.897642 4.127232 14 H 3.102604 3.468326 3.787144 2.392870 3.591371 15 H 1.073563 2.391595 4.069130 4.127235 3.897642 16 H 1.071845 3.038782 3.554150 3.591376 2.392863 11 12 13 14 15 11 H 0.000000 12 H 2.479177 0.000000 13 H 4.069133 2.391595 0.000000 14 H 3.554156 3.038782 1.821783 0.000000 15 H 5.132403 5.168122 5.010583 3.837080 0.000000 16 H 3.787143 3.468346 3.837095 3.091139 1.821783 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 -1.618541 -0.057364 -0.331936 2 6 0 -0.588465 1.040535 -0.499557 3 6 0 0.588467 1.040535 0.499556 4 6 0 1.618543 -0.057364 0.331933 5 6 0 1.628163 -1.007933 -0.577440 6 6 0 -1.628168 -1.007926 0.577445 7 1 0 -2.429540 -0.005104 -1.039209 8 1 0 -1.108217 1.989642 -0.390028 9 1 0 -0.198776 1.016009 -1.512570 10 1 0 0.198779 1.016006 1.512569 11 1 0 1.108218 1.989643 0.390028 12 1 0 2.429551 -0.005094 1.039195 13 1 0 2.426490 -1.724243 -0.623406 14 1 0 0.841996 -1.127761 -1.296074 15 1 0 -2.426490 -1.724242 0.623404 16 1 0 -0.842005 -1.127751 1.296083 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2128159 2.6535248 2.1818459 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0020563090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687536477 A.U. after 11 cycles Convg = 0.2454D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243062 0.000676254 0.000732672 2 6 0.001107041 -0.000151770 -0.003439332 3 6 -0.001094420 -0.001817906 0.002928304 4 6 -0.000253544 0.000944789 -0.000312262 5 6 -0.000109836 -0.000310852 0.000013552 6 6 0.000112355 -0.000264364 -0.000162776 7 1 0.000201604 -0.000093997 -0.000071804 8 1 -0.001002805 0.000005804 0.000821342 9 1 -0.000320749 0.000005132 0.000431574 10 1 0.000319439 0.000218161 -0.000373494 11 1 0.001000055 0.000415907 -0.000712015 12 1 -0.000199950 -0.000119626 0.000016402 13 1 -0.000003406 -0.000029151 -0.000055124 14 1 -0.000167032 0.000297589 0.000028267 15 1 0.000004270 -0.000051987 0.000034093 16 1 0.000163916 0.000276018 0.000120604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439332 RMS 0.000826275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001603251 RMS 0.000394648 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.52D-04 DEPred=-8.79D-04 R= 9.69D-01 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7426D-01 Trust test= 9.69D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00649 0.00656 0.01731 0.01810 Eigenvalues --- 0.03204 0.03205 0.03206 0.03456 0.03647 Eigenvalues --- 0.04071 0.05321 0.05615 0.09733 0.09953 Eigenvalues --- 0.13239 0.14393 0.15981 0.15997 0.16000 Eigenvalues --- 0.16000 0.16045 0.16378 0.21992 0.22001 Eigenvalues --- 0.22026 0.25980 0.30619 0.31521 0.35153 Eigenvalues --- 0.35166 0.35377 0.35404 0.36374 0.36380 Eigenvalues --- 0.36389 0.36656 0.36817 0.36818 0.44945 Eigenvalues --- 0.63025 0.631091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.08215040D-04 EMin= 3.73148538D-03 Quartic linear search produced a step of 0.07950. Iteration 1 RMS(Cart)= 0.08450032 RMS(Int)= 0.00194717 Iteration 2 RMS(Cart)= 0.00348439 RMS(Int)= 0.00002914 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00002898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86251 0.00011 -0.00089 -0.00215 -0.00304 2.85946 R2 2.48600 0.00018 -0.00009 0.00053 0.00045 2.48645 R3 2.03590 -0.00006 0.00007 -0.00062 -0.00055 2.03535 R4 2.91741 -0.00160 -0.00196 0.00101 -0.00095 2.91645 R5 2.05533 0.00006 0.00011 -0.00039 -0.00028 2.05505 R6 2.05160 0.00043 0.00009 0.00074 0.00083 2.05242 R7 2.86251 0.00011 -0.00089 -0.00215 -0.00304 2.85946 R8 2.05160 0.00043 0.00009 0.00074 0.00083 2.05242 R9 2.05533 0.00006 0.00011 -0.00039 -0.00028 2.05505 R10 2.48600 0.00018 -0.00009 0.00053 0.00045 2.48645 R11 2.03590 -0.00006 0.00007 -0.00062 -0.00055 2.03535 R12 2.02874 0.00006 0.00000 0.00000 0.00000 2.02874 R13 2.02549 -0.00007 0.00019 0.00115 0.00134 2.02684 R14 2.02874 0.00006 0.00000 0.00000 0.00000 2.02874 R15 2.02549 -0.00007 0.00019 0.00115 0.00134 2.02684 A1 2.22079 -0.00016 -0.00066 -0.01272 -0.01338 2.20741 A2 1.98679 0.00029 -0.00024 0.01070 0.01045 1.99724 A3 2.07527 -0.00013 0.00090 0.00219 0.00308 2.07836 A4 2.03398 0.00029 -0.00088 -0.02130 -0.02218 2.01180 A5 1.87169 -0.00065 0.00163 0.00457 0.00627 1.87795 A6 1.90812 0.00025 -0.00147 0.00852 0.00697 1.91510 A7 1.87458 0.00066 -0.00019 0.01229 0.01213 1.88672 A8 1.90734 -0.00016 0.00165 -0.00105 0.00056 1.90790 A9 1.86002 -0.00045 -0.00073 -0.00141 -0.00218 1.85784 A10 2.03398 0.00029 -0.00088 -0.02130 -0.02218 2.01180 A11 1.90734 -0.00016 0.00165 -0.00105 0.00056 1.90790 A12 1.87458 0.00066 -0.00019 0.01229 0.01214 1.88672 A13 1.90812 0.00025 -0.00147 0.00852 0.00698 1.91510 A14 1.87169 -0.00065 0.00163 0.00456 0.00626 1.87795 A15 1.86002 -0.00045 -0.00073 -0.00141 -0.00218 1.85784 A16 2.22079 -0.00016 -0.00066 -0.01272 -0.01338 2.20741 A17 1.98679 0.00029 -0.00024 0.01070 0.01045 1.99724 A18 2.07527 -0.00013 0.00090 0.00219 0.00308 2.07836 A19 2.11432 0.00006 -0.00027 0.00493 0.00462 2.11893 A20 2.13990 -0.00016 0.00003 -0.00536 -0.00538 2.13452 A21 2.02876 0.00010 0.00022 0.00078 0.00096 2.02972 A22 2.11432 0.00006 -0.00027 0.00493 0.00462 2.11893 A23 2.13990 -0.00016 0.00003 -0.00536 -0.00538 2.13452 A24 2.02876 0.00010 0.00022 0.00078 0.00096 2.02972 D1 0.00904 0.00030 -0.00159 0.00843 0.00684 0.01588 D2 -2.09122 -0.00024 -0.00201 0.00295 0.00095 -2.09027 D3 2.18188 0.00051 -0.00129 -0.00215 -0.00346 2.17842 D4 3.12229 0.00019 -0.00168 0.01615 0.01447 3.13676 D5 1.02203 -0.00035 -0.00210 0.01066 0.00858 1.03061 D6 -0.98806 0.00040 -0.00139 0.00556 0.00417 -0.98389 D7 3.11104 -0.00004 -0.00124 0.01279 0.01154 3.12259 D8 -0.05283 0.00021 -0.00343 0.03224 0.02880 -0.02403 D9 -0.00094 0.00008 -0.00112 0.00462 0.00351 0.00257 D10 3.11838 0.00032 -0.00331 0.02408 0.02077 3.13914 D11 1.25275 0.00090 0.00176 0.09473 0.09656 1.34931 D12 -0.92048 0.00049 0.00303 0.10042 0.10348 -0.81700 D13 -2.93171 0.00075 0.00315 0.09605 0.09922 -2.83250 D14 -2.93171 0.00075 0.00315 0.09606 0.09922 -2.83250 D15 1.17824 0.00033 0.00442 0.10175 0.10614 1.28437 D16 -0.83300 0.00060 0.00454 0.09738 0.10187 -0.73112 D17 -0.92048 0.00049 0.00303 0.10042 0.10348 -0.81700 D18 -3.09372 0.00007 0.00430 0.10612 0.11040 -2.98332 D19 1.17824 0.00033 0.00442 0.10175 0.10614 1.28437 D20 0.00903 0.00030 -0.00158 0.00842 0.00683 0.01586 D21 3.12227 0.00019 -0.00168 0.01617 0.01449 3.13677 D22 2.18186 0.00051 -0.00129 -0.00216 -0.00347 2.17839 D23 -0.98808 0.00040 -0.00139 0.00558 0.00419 -0.98389 D24 -2.09123 -0.00024 -0.00201 0.00294 0.00094 -2.09030 D25 1.02201 -0.00035 -0.00210 0.01068 0.00860 1.03061 D26 3.11103 -0.00004 -0.00124 0.01284 0.01159 3.12262 D27 -0.05283 0.00021 -0.00343 0.03223 0.02879 -0.02403 D28 -0.00094 0.00008 -0.00112 0.00464 0.00352 0.00258 D29 3.11839 0.00032 -0.00331 0.02403 0.02072 3.13911 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.211258 0.001800 NO RMS Displacement 0.084288 0.001200 NO Predicted change in Energy=-2.849296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858782 -1.243416 0.881636 2 6 0 0.048382 -0.035889 0.463555 3 6 0 0.163750 0.351334 -1.025937 4 6 0 -0.633944 -0.509795 -1.980820 5 6 0 -1.410107 -1.522299 -1.658848 6 6 0 1.645601 -1.962597 0.110304 7 1 0 0.772107 -1.498828 1.924379 8 1 0 0.385853 0.808921 1.059401 9 1 0 -0.996873 -0.191127 0.714447 10 1 0 1.209968 0.349715 -1.317532 11 1 0 -0.185201 1.375325 -1.136841 12 1 0 -0.547449 -0.224956 -3.015928 13 1 0 -1.954696 -2.069136 -2.405122 14 1 0 -1.532320 -1.851066 -0.645264 15 1 0 2.198696 -2.796974 0.498163 16 1 0 1.768583 -1.755603 -0.934879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513163 0.000000 3 C 2.581691 1.543320 0.000000 4 C 3.310602 2.581690 1.513163 0.000000 5 C 3.417556 2.973415 2.527470 1.315774 0.000000 6 C 1.315774 2.527469 2.973416 3.417566 3.558246 7 H 1.077062 2.190429 3.535189 4.266820 4.195489 8 H 2.113610 1.087485 2.146474 3.467268 4.006113 9 H 2.139794 1.086095 2.161075 2.738199 2.752328 10 H 2.738200 2.161075 1.086095 2.139794 3.238168 11 H 3.467269 2.146475 1.087485 2.113611 3.188905 12 H 4.266819 3.535189 2.190429 1.077062 2.066142 13 H 4.404572 4.046693 3.499806 2.087095 1.073561 14 H 2.901384 2.650087 2.805732 2.095185 1.072556 15 H 2.087095 3.499806 4.046694 4.404588 4.393285 16 H 2.095185 2.805731 2.650088 2.901408 3.268430 6 7 8 9 10 6 C 0.000000 7 H 2.066142 0.000000 8 H 3.188897 2.494612 0.000000 9 H 3.238173 2.510639 1.740983 0.000000 10 H 2.752323 3.757502 2.557312 3.048212 0.000000 11 H 4.006112 4.306770 2.338888 2.557314 1.740983 12 H 4.195496 5.269783 4.306769 3.757502 2.510640 13 H 4.393274 5.148329 5.075856 3.765111 4.129019 14 H 3.268410 3.469513 3.696052 2.211541 3.579878 15 H 1.073561 2.398839 4.074784 4.129028 3.765101 16 H 1.072556 3.038791 3.530705 3.579889 2.211524 11 12 13 14 15 11 H 0.000000 12 H 2.494612 0.000000 13 H 4.074796 2.398839 0.000000 14 H 3.530719 3.038791 1.822926 0.000000 15 H 5.075853 5.148342 5.119520 4.015301 0.000000 16 H 3.696048 3.469532 4.015312 3.314958 1.822926 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 -1.612387 -0.065902 -0.374463 2 6 0 -0.553556 1.002704 -0.537620 3 6 0 0.553558 1.002705 0.537617 4 6 0 1.612393 -0.065897 0.374457 5 6 0 1.679093 -0.960438 -0.588148 6 6 0 -1.679096 -0.960431 0.588152 7 1 0 -2.380689 -0.050702 -1.129143 8 1 0 -1.053372 1.968068 -0.507945 9 1 0 -0.099387 0.921678 -1.520864 10 1 0 0.099389 0.921675 1.520860 11 1 0 1.053370 1.968071 0.507946 12 1 0 2.380695 -0.050696 1.129137 13 1 0 2.479919 -1.673938 -0.634288 14 1 0 0.941393 -1.023351 -1.364175 15 1 0 -2.479935 -1.673916 0.634306 16 1 0 -0.941411 -1.023326 1.364194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3442121 2.5758927 2.2074721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2390424386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687312633 A.U. after 12 cycles Convg = 0.2449D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218135 -0.001184226 0.000582166 2 6 0.002154291 0.002222913 -0.002740599 3 6 -0.002172487 0.000585385 0.003469299 4 6 0.000231502 -0.000750287 -0.001084070 5 6 -0.000775536 0.000341308 -0.000140723 6 6 0.000774008 0.000240205 0.000291768 7 1 -0.000223474 -0.000219940 -0.000123575 8 1 -0.000449270 -0.000034284 0.000380435 9 1 0.000818573 0.000326652 0.000933855 10 1 -0.000825216 0.000729982 -0.000659918 11 1 0.000448598 0.000160176 -0.000347509 12 1 0.000225657 -0.000249127 0.000001791 13 1 0.000022023 0.000236873 -0.000000393 14 1 0.000355661 -0.001091926 -0.001152702 15 1 -0.000025730 0.000205745 0.000115162 16 1 -0.000340465 -0.001519449 0.000475013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469299 RMS 0.001009153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005448505 RMS 0.001526761 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.24D-04 DEPred=-2.85D-04 R=-7.86D-01 Trust test=-7.86D-01 RLast= 3.18D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00656 0.01213 0.01726 0.02113 Eigenvalues --- 0.03203 0.03204 0.03204 0.03728 0.03763 Eigenvalues --- 0.04600 0.05145 0.05330 0.09195 0.09768 Eigenvalues --- 0.13116 0.15120 0.15967 0.15998 0.16000 Eigenvalues --- 0.16000 0.16069 0.16887 0.21993 0.22001 Eigenvalues --- 0.22009 0.24486 0.30787 0.31521 0.35138 Eigenvalues --- 0.35166 0.35404 0.35420 0.36380 0.36388 Eigenvalues --- 0.36487 0.36656 0.36818 0.36824 0.50122 Eigenvalues --- 0.63025 0.631041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.93854888D-04 EMin= 4.16818146D-03 Quartic linear search produced a step of -0.64018. Iteration 1 RMS(Cart)= 0.05781782 RMS(Int)= 0.00119546 Iteration 2 RMS(Cart)= 0.00190480 RMS(Int)= 0.00003446 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00003444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85946 0.00233 0.00195 0.00100 0.00295 2.86241 R2 2.48645 0.00031 -0.00029 0.00042 0.00013 2.48658 R3 2.03535 -0.00005 0.00035 -0.00018 0.00017 2.03553 R4 2.91645 -0.00028 0.00061 -0.01044 -0.00983 2.90662 R5 2.05505 0.00004 0.00018 0.00041 0.00059 2.05564 R6 2.05242 -0.00062 -0.00053 0.00098 0.00045 2.05287 R7 2.85946 0.00233 0.00195 0.00100 0.00295 2.86241 R8 2.05242 -0.00062 -0.00053 0.00098 0.00045 2.05288 R9 2.05505 0.00004 0.00018 0.00041 0.00059 2.05564 R10 2.48645 0.00031 -0.00029 0.00042 0.00013 2.48658 R11 2.03535 -0.00005 0.00035 -0.00018 0.00017 2.03553 R12 2.02874 -0.00013 0.00000 0.00004 0.00004 2.02878 R13 2.02684 -0.00080 -0.00086 -0.00047 -0.00133 2.02550 R14 2.02874 -0.00013 0.00000 0.00004 0.00004 2.02878 R15 2.02684 -0.00080 -0.00086 -0.00047 -0.00133 2.02550 A1 2.20741 0.00376 0.00857 0.00183 0.01040 2.21781 A2 1.99724 -0.00184 -0.00669 0.00014 -0.00655 1.99069 A3 2.07836 -0.00191 -0.00197 -0.00184 -0.00381 2.07455 A4 2.01180 0.00545 0.01420 0.00714 0.02129 2.03309 A5 1.87795 -0.00119 -0.00401 0.00042 -0.00373 1.87423 A6 1.91510 -0.00262 -0.00446 -0.00616 -0.01066 1.90444 A7 1.88672 -0.00159 -0.00777 0.00710 -0.00073 1.88599 A8 1.90790 -0.00060 -0.00036 0.00224 0.00193 1.90983 A9 1.85784 0.00019 0.00139 -0.01218 -0.01081 1.84703 A10 2.01180 0.00545 0.01420 0.00714 0.02129 2.03309 A11 1.90790 -0.00060 -0.00036 0.00224 0.00193 1.90983 A12 1.88672 -0.00159 -0.00777 0.00710 -0.00073 1.88599 A13 1.91510 -0.00262 -0.00447 -0.00616 -0.01066 1.90444 A14 1.87795 -0.00119 -0.00401 0.00042 -0.00373 1.87423 A15 1.85784 0.00019 0.00139 -0.01218 -0.01081 1.84703 A16 2.20741 0.00376 0.00857 0.00183 0.01040 2.21781 A17 1.99724 -0.00184 -0.00669 0.00014 -0.00655 1.99069 A18 2.07836 -0.00191 -0.00197 -0.00184 -0.00381 2.07455 A19 2.11893 -0.00082 -0.00295 -0.00105 -0.00401 2.11493 A20 2.13452 0.00134 0.00345 0.00091 0.00436 2.13888 A21 2.02972 -0.00052 -0.00061 0.00013 -0.00048 2.02924 A22 2.11893 -0.00082 -0.00296 -0.00105 -0.00401 2.11493 A23 2.13452 0.00134 0.00345 0.00091 0.00436 2.13888 A24 2.02972 -0.00052 -0.00061 0.00013 -0.00048 2.02924 D1 0.01588 -0.00054 -0.00438 -0.02555 -0.02990 -0.01401 D2 -2.09027 -0.00115 -0.00061 -0.03959 -0.04017 -2.13044 D3 2.17842 0.00063 0.00221 -0.02219 -0.02001 2.15840 D4 3.13676 -0.00039 -0.00927 -0.01755 -0.02680 3.10997 D5 1.03061 -0.00100 -0.00549 -0.03159 -0.03707 0.99354 D6 -0.98389 0.00078 -0.00267 -0.01419 -0.01691 -1.00080 D7 3.12259 -0.00003 -0.00739 0.00330 -0.00408 3.11850 D8 -0.02403 -0.00085 -0.01844 0.00082 -0.01762 -0.04164 D9 0.00257 -0.00019 -0.00225 -0.00505 -0.00730 -0.00473 D10 3.13914 -0.00101 -0.01330 -0.00753 -0.02083 3.11831 D11 1.34931 -0.00091 -0.06182 0.02691 -0.03494 1.31437 D12 -0.81700 -0.00099 -0.06624 0.02799 -0.03829 -0.85529 D13 -2.83250 -0.00004 -0.06352 0.03737 -0.02612 -2.85862 D14 -2.83250 -0.00004 -0.06352 0.03737 -0.02612 -2.85862 D15 1.28437 -0.00012 -0.06795 0.03846 -0.02947 1.25490 D16 -0.73112 0.00083 -0.06522 0.04784 -0.01731 -0.74843 D17 -0.81700 -0.00099 -0.06625 0.02799 -0.03829 -0.85529 D18 -2.98332 -0.00107 -0.07067 0.02908 -0.04164 -3.02496 D19 1.28437 -0.00012 -0.06795 0.03846 -0.02947 1.25490 D20 0.01586 -0.00054 -0.00437 -0.02554 -0.02989 -0.01402 D21 3.13677 -0.00039 -0.00928 -0.01755 -0.02680 3.10996 D22 2.17839 0.00063 0.00222 -0.02218 -0.02000 2.15839 D23 -0.98389 0.00078 -0.00268 -0.01418 -0.01692 -1.00080 D24 -2.09030 -0.00115 -0.00060 -0.03958 -0.04015 -2.13045 D25 1.03061 -0.00100 -0.00550 -0.03158 -0.03707 0.99354 D26 3.12262 -0.00003 -0.00742 0.00331 -0.00410 3.11851 D27 -0.02403 -0.00085 -0.01843 0.00081 -0.01761 -0.04165 D28 0.00258 -0.00019 -0.00225 -0.00505 -0.00730 -0.00472 D29 3.13911 -0.00101 -0.01327 -0.00754 -0.02081 3.11830 Item Value Threshold Converged? Maximum Force 0.005449 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.179051 0.001800 NO RMS Displacement 0.058096 0.001200 NO Predicted change in Energy=-2.005307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868952 -1.230496 0.891071 2 6 0 0.068374 -0.016502 0.467181 3 6 0 0.143525 0.369806 -1.019738 4 6 0 -0.644282 -0.494042 -1.982815 5 6 0 -1.374507 -1.548102 -1.687571 6 6 0 1.610392 -1.999516 0.122751 7 1 0 0.812936 -1.447450 1.944662 8 1 0 0.423758 0.828098 1.053401 9 1 0 -0.970438 -0.158369 0.751548 10 1 0 1.183049 0.396081 -1.334101 11 1 0 -0.223314 1.388723 -1.122388 12 1 0 -0.588923 -0.170674 -3.008792 13 1 0 -1.913433 -2.081436 -2.447634 14 1 0 -1.454537 -1.933284 -0.690528 15 1 0 2.157699 -2.828873 0.529205 16 1 0 1.691883 -1.850353 -0.935537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514724 0.000000 3 C 2.595843 1.538118 0.000000 4 C 3.330384 2.595843 1.514724 0.000000 5 C 3.432692 3.011754 2.535507 1.315842 0.000000 6 C 1.315842 2.535507 3.011754 3.432697 3.520037 7 H 1.077154 2.187449 3.540931 4.296224 4.241244 8 H 2.112429 1.087796 2.141604 3.479564 4.048828 9 H 2.133607 1.086335 2.158087 2.774129 2.836182 10 H 2.774131 2.158087 1.086335 2.133608 3.232009 11 H 3.479565 2.141604 1.087796 2.112428 3.204625 12 H 4.296225 3.540931 2.187449 1.077154 2.063995 13 H 4.428624 4.085053 3.504077 2.084856 1.073584 14 H 2.897234 2.708062 2.822482 2.097125 1.071850 15 H 2.084856 3.504077 4.085054 4.428631 4.362448 16 H 2.097125 2.822482 2.708063 2.897246 3.171697 6 7 8 9 10 6 C 0.000000 7 H 2.063995 0.000000 8 H 3.204623 2.474655 0.000000 9 H 3.232011 2.503133 1.734363 0.000000 10 H 2.836182 3.779666 2.542307 3.048746 0.000000 11 H 4.048829 4.304008 2.338175 2.542307 1.734363 12 H 4.241251 5.303967 4.304008 3.779664 2.503135 13 H 4.362445 5.208386 5.117138 3.849960 4.119010 14 H 3.171687 3.510227 3.767560 2.337575 3.577287 15 H 1.073584 2.391701 4.081025 4.119013 3.849959 16 H 1.071850 3.038161 3.569049 3.577292 2.337570 11 12 13 14 15 11 H 0.000000 12 H 2.474654 0.000000 13 H 4.081028 2.391701 0.000000 14 H 3.569053 3.038161 1.822074 0.000000 15 H 5.117138 5.208394 5.098465 3.916385 0.000000 16 H 3.767560 3.510240 3.916394 3.157034 1.822074 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 -1.629460 -0.051517 -0.343103 2 6 0 -0.574063 1.021833 -0.511764 3 6 0 0.574065 1.021833 0.511764 4 6 0 1.629463 -0.051516 0.343100 5 6 0 1.663347 -0.993265 -0.575269 6 6 0 -1.663351 -0.993261 0.575271 7 1 0 -2.430366 0.003453 -1.061287 8 1 0 -1.077346 1.984469 -0.453970 9 1 0 -0.163163 0.962122 -1.515616 10 1 0 0.163165 0.962122 1.515615 11 1 0 1.077348 1.984468 0.453969 12 1 0 2.430371 0.003455 1.061282 13 1 0 2.472719 -1.697191 -0.619862 14 1 0 0.887899 -1.115188 -1.305116 15 1 0 -2.472725 -1.697183 0.619867 16 1 0 -0.887909 -1.115177 1.305127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2929143 2.5940327 2.1673884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7682084113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687708187 A.U. after 10 cycles Convg = 0.6412D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035436 -0.000217282 -0.000255145 2 6 -0.000486182 0.000069845 0.000825592 3 6 0.000482532 0.000468295 -0.000685980 4 6 0.000039209 -0.000313996 0.000117367 5 6 0.000060417 0.000053185 -0.000083815 6 6 -0.000059997 0.000005513 0.000099043 7 1 0.000126078 0.000250325 0.000031141 8 1 0.000277350 -0.000034397 -0.000163427 9 1 -0.000231956 -0.000177559 -0.000131049 10 1 0.000234280 -0.000216288 0.000028758 11 1 -0.000276363 -0.000112582 0.000125381 12 1 -0.000129274 0.000232595 0.000094180 13 1 0.000046275 -0.000030153 0.000023652 14 1 -0.000112811 0.000001882 0.000068960 15 1 -0.000046336 -0.000015618 -0.000035535 16 1 0.000112216 0.000036234 -0.000059124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825592 RMS 0.000237869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000338779 RMS 0.000107258 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -1.72D-04 DEPred=-2.01D-04 R= 8.56D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 4.2426D-01 7.0561D-01 Trust test= 8.56D-01 RLast= 2.35D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00656 0.01236 0.01727 0.02060 Eigenvalues --- 0.03204 0.03205 0.03211 0.03626 0.03729 Eigenvalues --- 0.04486 0.05282 0.05693 0.09556 0.09987 Eigenvalues --- 0.13250 0.15304 0.15930 0.15999 0.16000 Eigenvalues --- 0.16000 0.16045 0.16648 0.21994 0.22000 Eigenvalues --- 0.22117 0.24845 0.30585 0.31521 0.35134 Eigenvalues --- 0.35166 0.35404 0.35489 0.36380 0.36383 Eigenvalues --- 0.36491 0.36656 0.36818 0.36824 0.58559 Eigenvalues --- 0.63025 0.632731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.92743054D-06 EMin= 3.70597353D-03 Quartic linear search produced a step of -0.05445. Iteration 1 RMS(Cart)= 0.00294014 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86241 -0.00006 0.00000 -0.00008 -0.00008 2.86234 R2 2.48658 -0.00001 -0.00003 0.00001 -0.00002 2.48656 R3 2.03553 -0.00003 0.00002 -0.00008 -0.00006 2.03546 R4 2.90662 0.00034 0.00059 0.00058 0.00117 2.90779 R5 2.05564 -0.00002 -0.00002 -0.00004 -0.00006 2.05558 R6 2.05287 0.00021 -0.00007 0.00056 0.00049 2.05336 R7 2.86241 -0.00006 0.00000 -0.00008 -0.00008 2.86234 R8 2.05288 0.00021 -0.00007 0.00056 0.00049 2.05336 R9 2.05564 -0.00002 -0.00002 -0.00004 -0.00006 2.05558 R10 2.48658 -0.00001 -0.00003 0.00001 -0.00002 2.48656 R11 2.03553 -0.00003 0.00002 -0.00008 -0.00006 2.03546 R12 2.02878 -0.00002 0.00000 -0.00007 -0.00007 2.02871 R13 2.02550 0.00007 0.00000 0.00015 0.00015 2.02566 R14 2.02878 -0.00003 0.00000 -0.00007 -0.00007 2.02871 R15 2.02550 0.00007 0.00000 0.00015 0.00015 2.02566 A1 2.21781 0.00010 0.00016 0.00051 0.00067 2.21849 A2 1.99069 -0.00018 -0.00021 -0.00089 -0.00111 1.98958 A3 2.07455 0.00007 0.00004 0.00032 0.00036 2.07491 A4 2.03309 -0.00019 0.00005 -0.00097 -0.00092 2.03217 A5 1.87423 0.00003 -0.00014 -0.00080 -0.00094 1.87329 A6 1.90444 0.00009 0.00020 0.00045 0.00065 1.90510 A7 1.88599 -0.00007 -0.00062 -0.00099 -0.00161 1.88438 A8 1.90983 0.00003 -0.00014 0.00065 0.00051 1.91034 A9 1.84703 0.00015 0.00071 0.00190 0.00261 1.84964 A10 2.03309 -0.00019 0.00005 -0.00097 -0.00092 2.03217 A11 1.90983 0.00003 -0.00014 0.00065 0.00051 1.91034 A12 1.88599 -0.00007 -0.00062 -0.00099 -0.00161 1.88438 A13 1.90444 0.00009 0.00020 0.00045 0.00065 1.90509 A14 1.87423 0.00003 -0.00014 -0.00080 -0.00094 1.87329 A15 1.84703 0.00015 0.00071 0.00190 0.00261 1.84964 A16 2.21781 0.00010 0.00016 0.00051 0.00067 2.21849 A17 1.99069 -0.00018 -0.00021 -0.00090 -0.00111 1.98958 A18 2.07455 0.00007 0.00004 0.00032 0.00036 2.07491 A19 2.11493 0.00000 -0.00003 -0.00008 -0.00012 2.11481 A20 2.13888 0.00005 0.00006 0.00037 0.00042 2.13931 A21 2.02924 -0.00004 -0.00003 -0.00027 -0.00030 2.02894 A22 2.11493 0.00000 -0.00003 -0.00008 -0.00012 2.11481 A23 2.13888 0.00005 0.00006 0.00037 0.00042 2.13931 A24 2.02924 -0.00004 -0.00003 -0.00027 -0.00030 2.02894 D1 -0.01401 -0.00005 0.00126 -0.00473 -0.00347 -0.01749 D2 -2.13044 0.00015 0.00214 -0.00218 -0.00004 -2.13048 D3 2.15840 -0.00008 0.00128 -0.00421 -0.00293 2.15547 D4 3.10997 -0.00013 0.00067 -0.00892 -0.00824 3.10172 D5 0.99354 0.00006 0.00155 -0.00636 -0.00481 0.98873 D6 -1.00080 -0.00017 0.00069 -0.00840 -0.00770 -1.00850 D7 3.11850 0.00000 -0.00041 -0.00097 -0.00138 3.11712 D8 -0.04164 0.00004 -0.00061 -0.00012 -0.00073 -0.04238 D9 -0.00473 0.00009 0.00021 0.00340 0.00361 -0.00112 D10 3.11831 0.00013 0.00000 0.00425 0.00426 3.12257 D11 1.31437 0.00009 -0.00336 0.00664 0.00328 1.31766 D12 -0.85529 0.00010 -0.00355 0.00623 0.00268 -0.85262 D13 -2.85862 -0.00006 -0.00398 0.00417 0.00019 -2.85843 D14 -2.85862 -0.00006 -0.00398 0.00417 0.00019 -2.85843 D15 1.25490 -0.00005 -0.00417 0.00375 -0.00042 1.25448 D16 -0.74843 -0.00020 -0.00460 0.00170 -0.00291 -0.75133 D17 -0.85529 0.00010 -0.00355 0.00622 0.00267 -0.85262 D18 -3.02496 0.00010 -0.00374 0.00581 0.00206 -3.02290 D19 1.25490 -0.00005 -0.00417 0.00375 -0.00042 1.25448 D20 -0.01402 -0.00005 0.00126 -0.00472 -0.00346 -0.01749 D21 3.10996 -0.00013 0.00067 -0.00892 -0.00825 3.10172 D22 2.15839 -0.00008 0.00128 -0.00420 -0.00293 2.15547 D23 -1.00080 -0.00017 0.00069 -0.00840 -0.00771 -1.00851 D24 -2.13045 0.00015 0.00214 -0.00217 -0.00003 -2.13048 D25 0.99354 0.00006 0.00155 -0.00637 -0.00482 0.98872 D26 3.11851 0.00000 -0.00041 -0.00099 -0.00140 3.11712 D27 -0.04165 0.00004 -0.00061 -0.00012 -0.00073 -0.04238 D28 -0.00472 0.00009 0.00021 0.00340 0.00360 -0.00112 D29 3.11830 0.00013 0.00000 0.00427 0.00427 3.12257 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.009787 0.001800 NO RMS Displacement 0.002940 0.001200 NO Predicted change in Energy=-5.552077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868767 -1.230312 0.891479 2 6 0 0.067145 -0.017172 0.467264 3 6 0 0.144761 0.369275 -1.020132 4 6 0 -0.644094 -0.493684 -1.983082 5 6 0 -1.373763 -1.548412 -1.688899 6 6 0 1.609659 -2.000438 0.123759 7 1 0 0.817312 -1.442356 1.946268 8 1 0 0.423633 0.827617 1.052480 9 1 0 -0.972180 -0.159808 0.750360 10 1 0 1.184810 0.394270 -1.333755 11 1 0 -0.223184 1.387856 -1.121815 12 1 0 -0.593359 -0.165495 -3.007732 13 1 0 -1.914284 -2.079727 -2.449192 14 1 0 -1.452461 -1.936055 -0.692619 15 1 0 2.158531 -2.828130 0.531398 16 1 0 1.689839 -1.853818 -0.935066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514683 0.000000 3 C 2.595596 1.538737 0.000000 4 C 3.330836 2.595596 1.514683 0.000000 5 C 3.433436 3.011636 2.535880 1.315831 0.000000 6 C 1.315831 2.535881 3.011637 3.433436 3.520066 7 H 1.077121 2.186630 3.540319 4.298311 4.245762 8 H 2.111667 1.087764 2.140927 3.478579 4.048618 9 H 2.134239 1.086594 2.159196 2.773232 2.835396 10 H 2.773232 2.159196 1.086594 2.134239 3.232094 11 H 3.478579 2.140926 1.087764 2.111668 3.204230 12 H 4.298312 3.540319 2.186630 1.077121 2.064173 13 H 4.430233 4.084839 3.504211 2.084748 1.073548 14 H 2.897506 2.708624 2.823638 2.097424 1.071931 15 H 2.084748 3.504211 4.084840 4.430232 4.364001 16 H 2.097424 2.823638 2.708625 2.897507 3.169731 6 7 8 9 10 6 C 0.000000 7 H 2.064173 0.000000 8 H 3.204229 2.471157 0.000000 9 H 3.232095 2.505475 1.736255 0.000000 10 H 2.835396 3.777142 2.541909 3.050106 0.000000 11 H 4.048618 4.301844 2.336621 2.541909 1.736254 12 H 4.245767 5.306833 4.301844 3.777140 2.505477 13 H 4.364005 5.214204 5.116660 3.848478 4.119374 14 H 3.169731 3.515584 3.768684 2.338356 3.577243 15 H 1.073548 2.391881 4.079937 4.119373 3.848479 16 H 1.071931 3.038534 3.569834 3.577244 2.338356 11 12 13 14 15 11 H 0.000000 12 H 2.471156 0.000000 13 H 4.079937 2.391881 0.000000 14 H 3.569835 3.038534 1.821942 0.000000 15 H 5.116661 5.214208 5.102142 3.915774 0.000000 16 H 3.768685 3.515590 3.915778 3.152713 1.821942 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 1.629726 -0.051023 0.342946 2 6 0 0.573646 1.021425 0.512696 3 6 0 -0.573647 1.021425 -0.512696 4 6 0 -1.629726 -0.051024 -0.342946 5 6 0 -1.663641 -0.993688 0.574466 6 6 0 1.663642 -0.993686 -0.574468 7 1 0 2.433686 0.008972 1.057255 8 1 0 1.076811 1.983985 0.453242 9 1 0 0.161932 0.960655 1.516432 10 1 0 -0.161933 0.960655 -1.516431 11 1 0 -1.076811 1.983985 -0.453241 12 1 0 -2.433689 0.008975 -1.057251 13 1 0 -2.474561 -1.695707 0.620093 14 1 0 -0.887226 -1.118193 1.302968 15 1 0 2.474560 -1.695709 -0.620090 16 1 0 0.887228 -1.118191 -1.302969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947331 2.5933446 2.1667330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7575669708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687714144 A.U. after 14 cycles Convg = 0.2875D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173464 0.000036753 -0.000038651 2 6 -0.000089357 0.000015541 0.000313267 3 6 0.000088514 0.000166770 -0.000265948 4 6 -0.000174170 0.000011623 0.000051207 5 6 0.000082115 0.000000006 -0.000037081 6 6 -0.000082509 -0.000019359 0.000032032 7 1 -0.000003842 -0.000013507 0.000014966 8 1 0.000022359 -0.000050996 0.000010829 9 1 0.000023645 -0.000005619 -0.000138868 10 1 -0.000023096 -0.000072650 0.000118609 11 1 -0.000021883 -0.000039637 -0.000034397 12 1 0.000004148 -0.000004619 -0.000019674 13 1 0.000006302 -0.000018804 -0.000004905 14 1 0.000007835 0.000002373 0.000017806 15 1 -0.000005822 -0.000018698 -0.000004821 16 1 -0.000007704 0.000010823 -0.000014373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313267 RMS 0.000084624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000178356 RMS 0.000042711 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -5.96D-06 DEPred=-5.55D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 7.1352D-01 6.5564D-02 Trust test= 1.07D+00 RLast= 2.19D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00308 0.00656 0.01180 0.01728 0.02259 Eigenvalues --- 0.03174 0.03204 0.03205 0.03636 0.03716 Eigenvalues --- 0.04919 0.05240 0.05289 0.09362 0.09973 Eigenvalues --- 0.13242 0.15148 0.15926 0.15998 0.16000 Eigenvalues --- 0.16000 0.16045 0.17252 0.21999 0.22001 Eigenvalues --- 0.22006 0.24687 0.30730 0.31521 0.35149 Eigenvalues --- 0.35166 0.35404 0.35967 0.36380 0.36463 Eigenvalues --- 0.36491 0.36656 0.36818 0.36854 0.59225 Eigenvalues --- 0.63025 0.633361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.97482134D-07. DIIS coeffs: 1.08011 -0.08011 Iteration 1 RMS(Cart)= 0.00271081 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86234 0.00004 -0.00001 0.00019 0.00019 2.86252 R2 2.48656 -0.00005 0.00000 -0.00008 -0.00008 2.48648 R3 2.03546 0.00002 -0.00001 0.00005 0.00004 2.03550 R4 2.90779 0.00018 0.00009 0.00073 0.00083 2.90862 R5 2.05558 -0.00003 0.00000 -0.00008 -0.00009 2.05549 R6 2.05336 -0.00006 0.00004 -0.00012 -0.00008 2.05329 R7 2.86234 0.00004 -0.00001 0.00019 0.00019 2.86252 R8 2.05336 -0.00006 0.00004 -0.00012 -0.00008 2.05329 R9 2.05558 -0.00003 0.00000 -0.00008 -0.00009 2.05549 R10 2.48656 -0.00005 0.00000 -0.00008 -0.00008 2.48648 R11 2.03546 0.00002 -0.00001 0.00005 0.00004 2.03550 R12 2.02871 0.00001 -0.00001 0.00002 0.00001 2.02872 R13 2.02566 0.00002 0.00001 0.00004 0.00005 2.02571 R14 2.02871 0.00001 -0.00001 0.00002 0.00001 2.02872 R15 2.02566 0.00002 0.00001 0.00004 0.00005 2.02571 A1 2.21849 -0.00002 0.00005 0.00019 0.00024 2.21873 A2 1.98958 0.00002 -0.00009 -0.00014 -0.00023 1.98935 A3 2.07491 0.00001 0.00003 -0.00001 0.00002 2.07493 A4 2.03217 -0.00007 -0.00007 -0.00014 -0.00022 2.03195 A5 1.87329 0.00000 -0.00008 -0.00022 -0.00030 1.87299 A6 1.90510 0.00007 0.00005 0.00026 0.00031 1.90540 A7 1.88438 0.00005 -0.00013 0.00022 0.00009 1.88447 A8 1.91034 -0.00007 0.00004 -0.00073 -0.00069 1.90965 A9 1.84964 0.00003 0.00021 0.00073 0.00093 1.85058 A10 2.03217 -0.00007 -0.00007 -0.00014 -0.00022 2.03195 A11 1.91034 -0.00007 0.00004 -0.00073 -0.00069 1.90965 A12 1.88438 0.00005 -0.00013 0.00022 0.00009 1.88447 A13 1.90509 0.00007 0.00005 0.00026 0.00031 1.90540 A14 1.87329 0.00000 -0.00008 -0.00022 -0.00030 1.87299 A15 1.84964 0.00003 0.00021 0.00073 0.00093 1.85058 A16 2.21849 -0.00002 0.00005 0.00019 0.00024 2.21873 A17 1.98958 0.00002 -0.00009 -0.00014 -0.00023 1.98935 A18 2.07491 0.00001 0.00003 -0.00001 0.00002 2.07493 A19 2.11481 0.00002 -0.00001 0.00002 0.00001 2.11482 A20 2.13931 -0.00002 0.00003 0.00000 0.00004 2.13934 A21 2.02894 0.00000 -0.00002 -0.00004 -0.00006 2.02888 A22 2.11481 0.00002 -0.00001 0.00002 0.00001 2.11482 A23 2.13931 -0.00002 0.00003 0.00000 0.00004 2.13934 A24 2.02894 0.00000 -0.00002 -0.00004 -0.00006 2.02888 D1 -0.01749 -0.00001 -0.00028 -0.00464 -0.00492 -0.02241 D2 -2.13048 -0.00003 0.00000 -0.00466 -0.00466 -2.13515 D3 2.15547 -0.00010 -0.00024 -0.00552 -0.00576 2.14971 D4 3.10172 0.00003 -0.00066 -0.00299 -0.00365 3.09807 D5 0.98873 0.00001 -0.00039 -0.00301 -0.00340 0.98533 D6 -1.00850 -0.00006 -0.00062 -0.00387 -0.00449 -1.01300 D7 3.11712 0.00004 -0.00011 0.00137 0.00126 3.11838 D8 -0.04238 0.00002 -0.00006 0.00069 0.00063 -0.04175 D9 -0.00112 -0.00001 0.00029 -0.00035 -0.00006 -0.00118 D10 3.12257 -0.00002 0.00034 -0.00103 -0.00069 3.12187 D11 1.31766 -0.00001 0.00026 0.00257 0.00283 1.32049 D12 -0.85262 0.00000 0.00021 0.00294 0.00316 -0.84946 D13 -2.85843 -0.00002 0.00002 0.00235 0.00237 -2.85606 D14 -2.85843 -0.00002 0.00002 0.00235 0.00237 -2.85606 D15 1.25448 -0.00001 -0.00003 0.00273 0.00270 1.25717 D16 -0.75133 -0.00003 -0.00023 0.00214 0.00190 -0.74943 D17 -0.85262 0.00000 0.00021 0.00295 0.00316 -0.84946 D18 -3.02290 0.00002 0.00017 0.00332 0.00349 -3.01941 D19 1.25448 -0.00001 -0.00003 0.00273 0.00270 1.25717 D20 -0.01749 -0.00001 -0.00028 -0.00464 -0.00492 -0.02241 D21 3.10172 0.00003 -0.00066 -0.00299 -0.00365 3.09807 D22 2.15547 -0.00010 -0.00023 -0.00553 -0.00576 2.14971 D23 -1.00851 -0.00006 -0.00062 -0.00387 -0.00449 -1.01300 D24 -2.13048 -0.00003 0.00000 -0.00466 -0.00467 -2.13515 D25 0.98872 0.00001 -0.00039 -0.00301 -0.00339 0.98533 D26 3.11712 0.00004 -0.00011 0.00138 0.00127 3.11838 D27 -0.04238 0.00002 -0.00006 0.00068 0.00063 -0.04175 D28 -0.00112 -0.00001 0.00029 -0.00035 -0.00006 -0.00118 D29 3.12257 -0.00002 0.00034 -0.00104 -0.00070 3.12187 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008358 0.001800 NO RMS Displacement 0.002712 0.001200 NO Predicted change in Energy=-1.079969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869834 -1.229084 0.892160 2 6 0 0.066830 -0.016873 0.467551 3 6 0 0.145073 0.369679 -1.020236 4 6 0 -0.645179 -0.492291 -1.983082 5 6 0 -1.372266 -1.548972 -1.689703 6 6 0 1.608167 -2.001338 0.124183 7 1 0 0.820732 -1.439013 1.947505 8 1 0 0.422231 0.828149 1.053005 9 1 0 -0.972672 -0.160965 0.749098 10 1 0 1.185319 0.392650 -1.333214 11 1 0 -0.221789 1.388592 -1.122011 12 1 0 -0.596817 -0.162014 -3.007198 13 1 0 -1.913095 -2.079857 -2.450087 14 1 0 -1.448038 -1.939098 -0.694136 15 1 0 2.157350 -2.828690 0.532113 16 1 0 1.685455 -1.857265 -0.935233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514781 0.000000 3 C 2.595878 1.539174 0.000000 4 C 3.332438 2.595878 1.514781 0.000000 5 C 3.434437 3.011987 2.536084 1.315789 0.000000 6 C 1.315789 2.536084 3.011987 3.434437 3.518210 7 H 1.077142 2.186576 3.540533 4.300546 4.248601 8 H 2.111499 1.087718 2.141341 3.478614 4.048873 9 H 2.134520 1.086552 2.159046 2.771613 2.834429 10 H 2.771613 2.159046 1.086552 2.134520 3.230824 11 H 3.478614 2.141341 1.087718 2.111499 3.205488 12 H 4.300546 3.540533 2.186576 1.077142 2.064163 13 H 4.431605 4.085170 3.504391 2.084723 1.073555 14 H 2.897065 2.709112 2.823968 2.097431 1.071958 15 H 2.084723 3.504391 4.085170 4.431606 4.362606 16 H 2.097431 2.823967 2.709111 2.897067 3.164479 6 7 8 9 10 6 C 0.000000 7 H 2.064163 0.000000 8 H 3.205488 2.469607 0.000000 9 H 3.230824 2.507167 1.736796 0.000000 10 H 2.834428 3.775054 2.542834 3.049498 0.000000 11 H 4.048872 4.301643 2.336569 2.542834 1.736796 12 H 4.248602 5.309356 4.301643 3.775054 2.507167 13 H 4.362605 5.217596 5.116826 3.847249 4.118358 14 H 3.164477 3.517907 3.769358 2.338942 3.574918 15 H 1.073555 2.391879 4.080985 4.118358 3.847248 16 H 1.071958 3.038563 3.572153 3.574919 2.338940 11 12 13 14 15 11 H 0.000000 12 H 2.469607 0.000000 13 H 4.080986 2.391879 0.000000 14 H 3.572154 3.038563 1.821938 0.000000 15 H 5.116825 5.217597 5.101254 3.910740 0.000000 16 H 3.769357 3.517909 3.910741 3.143820 1.821938 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 -1.630853 -0.049879 -0.341472 2 6 0 -0.573877 1.021579 -0.512766 3 6 0 0.573877 1.021579 0.512766 4 6 0 1.630854 -0.049879 0.341471 5 6 0 1.662898 -0.994650 -0.573778 6 6 0 -1.662898 -0.994650 0.573778 7 1 0 -2.436680 0.012289 -1.053521 8 1 0 -1.076463 1.984431 -0.453999 9 1 0 -0.161691 0.959012 -1.516152 10 1 0 0.161691 0.959011 1.516152 11 1 0 1.076463 1.984431 0.453999 12 1 0 2.436680 0.012290 1.053520 13 1 0 2.474139 -1.696275 -0.619946 14 1 0 0.884326 -1.121755 -1.299563 15 1 0 -2.474139 -1.696273 0.619947 16 1 0 -0.884327 -1.121753 1.299565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2951733 2.5937110 2.1656515 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7488099933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687715561 A.U. after 14 cycles Convg = 0.2841D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004675 0.000033916 0.000015131 2 6 0.000013625 0.000009270 0.000047929 3 6 -0.000013974 0.000031322 -0.000037413 4 6 0.000004413 0.000036926 0.000003257 5 6 0.000062266 -0.000075642 0.000001646 6 6 -0.000061240 -0.000065908 -0.000038381 7 1 0.000022497 -0.000009790 0.000005825 8 1 -0.000047710 -0.000019203 0.000010441 9 1 0.000036190 0.000010962 -0.000022345 10 1 -0.000036288 -0.000001723 0.000024721 11 1 0.000047913 -0.000011109 -0.000018286 12 1 -0.000022452 -0.000005938 -0.000009912 13 1 -0.000016115 0.000006423 -0.000002035 14 1 -0.000002499 0.000027405 0.000009112 15 1 0.000015952 0.000004739 0.000004934 16 1 0.000002096 0.000028351 0.000005375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075642 RMS 0.000028880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083313 RMS 0.000029208 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -1.42D-06 DEPred=-1.08D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 1.81D-02 DXNew= 7.1352D-01 5.4247D-02 Trust test= 1.31D+00 RLast= 1.81D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00197 0.00656 0.01093 0.01729 0.02242 Eigenvalues --- 0.03204 0.03205 0.03339 0.03639 0.03723 Eigenvalues --- 0.04790 0.05291 0.05898 0.09360 0.09968 Eigenvalues --- 0.13239 0.15708 0.15910 0.15998 0.16000 Eigenvalues --- 0.16000 0.16170 0.17055 0.22001 0.22001 Eigenvalues --- 0.22026 0.23911 0.30698 0.31521 0.35126 Eigenvalues --- 0.35166 0.35404 0.36154 0.36380 0.36455 Eigenvalues --- 0.36656 0.36667 0.36818 0.36875 0.60857 Eigenvalues --- 0.63025 0.633081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.42320129D-07. DIIS coeffs: 1.44285 -0.42328 -0.01958 Iteration 1 RMS(Cart)= 0.00278910 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86252 -0.00001 0.00008 0.00005 0.00013 2.86265 R2 2.48648 0.00001 -0.00004 0.00004 0.00000 2.48648 R3 2.03550 0.00001 0.00002 0.00001 0.00003 2.03553 R4 2.90862 0.00003 0.00039 0.00009 0.00048 2.90910 R5 2.05549 -0.00002 -0.00004 -0.00009 -0.00013 2.05536 R6 2.05329 -0.00004 -0.00003 -0.00009 -0.00011 2.05317 R7 2.86252 -0.00001 0.00008 0.00005 0.00013 2.86265 R8 2.05329 -0.00004 -0.00003 -0.00009 -0.00011 2.05317 R9 2.05549 -0.00002 -0.00004 -0.00009 -0.00013 2.05536 R10 2.48648 0.00001 -0.00004 0.00004 0.00000 2.48648 R11 2.03550 0.00001 0.00002 0.00001 0.00003 2.03553 R12 2.02872 0.00001 0.00000 0.00002 0.00002 2.02875 R13 2.02571 0.00000 0.00003 -0.00003 -0.00001 2.02570 R14 2.02872 0.00001 0.00000 0.00002 0.00002 2.02875 R15 2.02571 0.00000 0.00003 -0.00003 -0.00001 2.02570 A1 2.21873 -0.00007 0.00012 -0.00008 0.00004 2.21877 A2 1.98935 0.00005 -0.00013 0.00015 0.00002 1.98937 A3 2.07493 0.00001 0.00001 -0.00007 -0.00006 2.07486 A4 2.03195 -0.00008 -0.00011 0.00002 -0.00010 2.03186 A5 1.87299 0.00005 -0.00015 0.00028 0.00013 1.87312 A6 1.90540 0.00002 0.00015 -0.00018 -0.00003 1.90538 A7 1.88447 0.00003 0.00001 0.00021 0.00022 1.88469 A8 1.90965 0.00002 -0.00030 -0.00002 -0.00031 1.90934 A9 1.85058 -0.00002 0.00047 -0.00034 0.00013 1.85070 A10 2.03195 -0.00008 -0.00011 0.00002 -0.00010 2.03186 A11 1.90965 0.00002 -0.00030 -0.00002 -0.00031 1.90934 A12 1.88447 0.00003 0.00001 0.00021 0.00022 1.88469 A13 1.90540 0.00002 0.00015 -0.00018 -0.00003 1.90538 A14 1.87299 0.00005 -0.00015 0.00028 0.00013 1.87312 A15 1.85058 -0.00002 0.00047 -0.00034 0.00013 1.85071 A16 2.21873 -0.00007 0.00012 -0.00008 0.00004 2.21877 A17 1.98935 0.00005 -0.00013 0.00015 0.00002 1.98937 A18 2.07493 0.00001 0.00001 -0.00007 -0.00006 2.07486 A19 2.11482 0.00001 0.00000 0.00003 0.00004 2.11486 A20 2.13934 -0.00003 0.00003 -0.00009 -0.00007 2.13928 A21 2.02888 0.00001 -0.00003 0.00008 0.00005 2.02893 A22 2.11482 0.00001 0.00000 0.00003 0.00004 2.11486 A23 2.13934 -0.00003 0.00003 -0.00009 -0.00007 2.13928 A24 2.02888 0.00001 -0.00003 0.00008 0.00005 2.02893 D1 -0.02241 -0.00001 -0.00225 -0.00235 -0.00460 -0.02701 D2 -2.13515 -0.00003 -0.00207 -0.00285 -0.00492 -2.14007 D3 2.14971 -0.00003 -0.00261 -0.00251 -0.00512 2.14459 D4 3.09807 0.00000 -0.00178 -0.00262 -0.00440 3.09367 D5 0.98533 -0.00002 -0.00160 -0.00311 -0.00471 0.98062 D6 -1.01300 -0.00002 -0.00214 -0.00277 -0.00491 -1.01791 D7 3.11838 -0.00001 0.00053 -0.00078 -0.00025 3.11813 D8 -0.04175 0.00002 0.00026 0.00061 0.00088 -0.04087 D9 -0.00118 -0.00002 0.00004 -0.00051 -0.00047 -0.00165 D10 3.12187 0.00001 -0.00022 0.00089 0.00066 3.12254 D11 1.32049 -0.00005 0.00132 0.00071 0.00202 1.32251 D12 -0.84946 -0.00002 0.00145 0.00095 0.00240 -0.84706 D13 -2.85606 -0.00002 0.00105 0.00124 0.00229 -2.85377 D14 -2.85606 -0.00002 0.00105 0.00124 0.00229 -2.85377 D15 1.25717 0.00001 0.00119 0.00148 0.00267 1.25984 D16 -0.74943 0.00001 0.00079 0.00178 0.00256 -0.74687 D17 -0.84946 -0.00002 0.00145 0.00094 0.00240 -0.84706 D18 -3.01941 0.00001 0.00159 0.00118 0.00277 -3.01664 D19 1.25717 0.00001 0.00119 0.00148 0.00267 1.25984 D20 -0.02241 -0.00001 -0.00225 -0.00235 -0.00460 -0.02701 D21 3.09807 0.00000 -0.00178 -0.00262 -0.00440 3.09367 D22 2.14971 -0.00003 -0.00261 -0.00251 -0.00511 2.14459 D23 -1.01300 -0.00002 -0.00214 -0.00278 -0.00491 -1.01791 D24 -2.13515 -0.00003 -0.00207 -0.00285 -0.00491 -2.14006 D25 0.98533 -0.00002 -0.00160 -0.00312 -0.00471 0.98062 D26 3.11838 -0.00001 0.00053 -0.00079 -0.00026 3.11812 D27 -0.04175 0.00002 0.00026 0.00061 0.00088 -0.04087 D28 -0.00118 -0.00002 0.00004 -0.00051 -0.00047 -0.00165 D29 3.12187 0.00001 -0.00023 0.00090 0.00067 3.12254 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.009009 0.001800 NO RMS Displacement 0.002790 0.001200 NO Predicted change in Energy=-4.929430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870397 -1.228147 0.892804 2 6 0 0.066516 -0.016592 0.467739 3 6 0 0.145382 0.370021 -1.020263 4 6 0 -0.645752 -0.491167 -1.983192 5 6 0 -1.370146 -1.549898 -1.690536 6 6 0 1.606062 -2.002576 0.124454 7 1 0 0.824336 -1.435648 1.948783 8 1 0 0.420480 0.828695 1.053555 9 1 0 -0.973052 -0.161871 0.748203 10 1 0 1.185712 0.391430 -1.332870 11 1 0 -0.220048 1.389357 -1.122220 12 1 0 -0.600461 -0.158495 -3.006690 13 1 0 -1.912115 -2.079844 -2.450779 14 1 0 -1.443271 -1.942039 -0.695567 15 1 0 2.156370 -2.829028 0.532721 16 1 0 1.680724 -1.860588 -0.935428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514850 0.000000 3 C 2.596076 1.539428 0.000000 4 C 3.333647 2.596076 1.514850 0.000000 5 C 3.434705 3.012171 2.536175 1.315791 0.000000 6 C 1.315791 2.536175 3.012172 3.434705 3.515241 7 H 1.077158 2.186665 3.540714 4.302747 4.251287 8 H 2.111603 1.087649 2.141677 3.478609 4.048961 9 H 2.134516 1.086493 2.158998 2.770574 2.834034 10 H 2.770574 2.158998 1.086493 2.134515 3.229410 11 H 3.478609 2.141677 1.087649 2.111603 3.207013 12 H 4.302747 3.540713 2.186665 1.077158 2.064141 13 H 4.432529 4.085308 3.504499 2.084756 1.073566 14 H 2.895794 2.709259 2.823980 2.097390 1.071953 15 H 2.084756 3.504499 4.085308 4.432527 4.360660 16 H 2.097390 2.823981 2.709259 2.895792 3.158246 6 7 8 9 10 6 C 0.000000 7 H 2.064141 0.000000 8 H 3.207013 2.468154 0.000000 9 H 3.229410 2.508885 1.736776 0.000000 10 H 2.834035 3.773334 2.543974 3.049142 0.000000 11 H 4.048961 4.301448 2.336368 2.543974 1.736776 12 H 4.251287 5.312050 4.301448 3.773334 2.508885 13 H 4.360661 5.221044 5.116733 3.846290 4.117457 14 H 3.158248 3.520093 3.769610 2.339781 3.572504 15 H 1.073566 2.391872 4.082098 4.117456 3.846291 16 H 1.071953 3.038526 3.574424 3.572503 2.339782 11 12 13 14 15 11 H 0.000000 12 H 2.468154 0.000000 13 H 4.082097 2.391872 0.000000 14 H 3.574424 3.038527 1.821970 0.000000 15 H 5.116734 5.221043 5.100502 3.905491 0.000000 16 H 3.769611 3.520092 3.905490 3.134248 1.821970 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 1.631774 -0.048872 0.340020 2 6 0 0.574162 1.021842 0.512638 3 6 0 -0.574162 1.021842 -0.512638 4 6 0 -1.631774 -0.048873 -0.340021 5 6 0 -1.661579 -0.995827 0.573049 6 6 0 1.661579 -0.995827 -0.573049 7 1 0 2.440065 0.015786 1.049072 8 1 0 1.076024 1.985049 0.454780 9 1 0 0.162114 0.957855 1.515927 10 1 0 -0.162115 0.957855 -1.515927 11 1 0 -1.076025 1.985049 -0.454780 12 1 0 -2.440065 0.015786 -1.049072 13 1 0 -2.473573 -1.696499 0.620661 14 1 0 -0.880856 -1.125047 1.296138 15 1 0 2.473572 -1.696501 -0.620659 16 1 0 0.880855 -1.125049 -1.296136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2950604 2.5949567 2.1649812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7493836996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716068 A.U. after 14 cycles Convg = 0.2839D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020439 0.000053655 0.000034698 2 6 0.000021324 -0.000031977 -0.000083233 3 6 -0.000020564 -0.000068756 0.000057115 4 6 0.000019508 0.000064160 -0.000004160 5 6 -0.000028076 -0.000022106 0.000026115 6 6 0.000028002 -0.000006447 -0.000033521 7 1 -0.000000326 -0.000013552 -0.000006807 8 1 -0.000020604 0.000002146 0.000007785 9 1 -0.000008566 0.000012781 0.000017441 10 1 0.000008406 0.000019777 -0.000008960 11 1 0.000020524 0.000005853 -0.000005732 12 1 0.000000583 -0.000015220 -0.000000656 13 1 0.000015499 -0.000005884 -0.000004575 14 1 0.000017947 0.000005673 0.000005189 15 1 -0.000015299 -0.000007458 0.000001115 16 1 -0.000017921 0.000007357 -0.000001814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083233 RMS 0.000026462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065921 RMS 0.000024411 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 DE= -5.07D-07 DEPred=-4.93D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.82D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00183 0.00656 0.01089 0.01728 0.02222 Eigenvalues --- 0.03204 0.03205 0.03350 0.03640 0.04166 Eigenvalues --- 0.04808 0.05291 0.05609 0.09366 0.09967 Eigenvalues --- 0.13238 0.15582 0.15910 0.15998 0.16000 Eigenvalues --- 0.16000 0.16124 0.16986 0.22001 0.22001 Eigenvalues --- 0.22272 0.24112 0.30590 0.31521 0.35102 Eigenvalues --- 0.35166 0.35404 0.35919 0.36380 0.36432 Eigenvalues --- 0.36629 0.36656 0.36818 0.36844 0.59440 Eigenvalues --- 0.63025 0.634601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.41307768D-08. DIIS coeffs: 1.00191 0.08850 -0.13248 0.04207 Iteration 1 RMS(Cart)= 0.00068266 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86265 -0.00004 0.00002 -0.00007 -0.00005 2.86260 R2 2.48648 0.00002 -0.00001 0.00004 0.00004 2.48652 R3 2.03553 0.00000 0.00001 -0.00002 -0.00001 2.03552 R4 2.90910 -0.00006 0.00003 -0.00014 -0.00011 2.90898 R5 2.05536 0.00000 -0.00001 -0.00001 -0.00002 2.05534 R6 2.05317 0.00001 -0.00003 0.00006 0.00003 2.05321 R7 2.86265 -0.00004 0.00002 -0.00007 -0.00005 2.86260 R8 2.05317 0.00001 -0.00003 0.00006 0.00003 2.05321 R9 2.05536 0.00000 -0.00001 -0.00001 -0.00002 2.05534 R10 2.48648 0.00002 -0.00001 0.00004 0.00004 2.48652 R11 2.03553 0.00000 0.00001 -0.00002 -0.00001 2.03552 R12 2.02875 0.00000 0.00000 -0.00001 0.00000 2.02874 R13 2.02570 0.00000 0.00000 -0.00001 -0.00001 2.02569 R14 2.02875 0.00000 0.00000 -0.00001 0.00000 2.02874 R15 2.02570 0.00000 0.00000 -0.00001 -0.00001 2.02569 A1 2.21877 -0.00006 -0.00001 -0.00012 -0.00012 2.21864 A2 1.98937 0.00004 0.00003 0.00010 0.00013 1.98950 A3 2.07486 0.00002 -0.00001 0.00002 0.00000 2.07487 A4 2.03186 -0.00007 0.00002 -0.00007 -0.00005 2.03181 A5 1.87312 0.00003 0.00001 0.00003 0.00005 1.87316 A6 1.90538 0.00001 0.00000 0.00005 0.00005 1.90543 A7 1.88469 0.00002 0.00008 -0.00004 0.00004 1.88473 A8 1.90934 0.00003 -0.00008 0.00014 0.00006 1.90940 A9 1.85070 -0.00002 -0.00003 -0.00013 -0.00016 1.85055 A10 2.03186 -0.00007 0.00002 -0.00007 -0.00005 2.03181 A11 1.90934 0.00003 -0.00008 0.00014 0.00006 1.90940 A12 1.88469 0.00002 0.00008 -0.00004 0.00004 1.88473 A13 1.90538 0.00001 0.00000 0.00005 0.00005 1.90543 A14 1.87312 0.00003 0.00001 0.00003 0.00005 1.87316 A15 1.85071 -0.00002 -0.00003 -0.00013 -0.00016 1.85055 A16 2.21877 -0.00006 -0.00001 -0.00012 -0.00012 2.21864 A17 1.98937 0.00004 0.00003 0.00010 0.00013 1.98950 A18 2.07486 0.00002 -0.00001 0.00002 0.00000 2.07487 A19 2.11486 0.00000 0.00001 0.00000 0.00000 2.11486 A20 2.13928 -0.00002 -0.00001 -0.00006 -0.00008 2.13920 A21 2.02893 0.00001 0.00001 0.00006 0.00007 2.02900 A22 2.11486 0.00000 0.00001 0.00000 0.00000 2.11486 A23 2.13928 -0.00002 -0.00001 -0.00006 -0.00008 2.13920 A24 2.02893 0.00001 0.00001 0.00006 0.00007 2.02900 D1 -0.02701 -0.00001 -0.00031 -0.00066 -0.00096 -0.02797 D2 -2.14007 -0.00001 -0.00043 -0.00059 -0.00102 -2.14108 D3 2.14459 -0.00001 -0.00041 -0.00047 -0.00088 2.14371 D4 3.09367 0.00000 0.00001 -0.00057 -0.00056 3.09311 D5 0.98062 0.00000 -0.00011 -0.00050 -0.00061 0.98000 D6 -1.01791 0.00000 -0.00009 -0.00039 -0.00048 -1.01839 D7 3.11813 0.00002 0.00017 0.00044 0.00061 3.11874 D8 -0.04087 0.00000 0.00009 0.00001 0.00010 -0.04077 D9 -0.00165 0.00001 -0.00016 0.00034 0.00019 -0.00146 D10 3.12254 -0.00002 -0.00024 -0.00008 -0.00032 3.12222 D11 1.32251 -0.00002 0.00012 0.00017 0.00029 1.32280 D12 -0.84706 -0.00001 0.00018 0.00003 0.00021 -0.84685 D13 -2.85377 -0.00001 0.00021 0.00014 0.00035 -2.85343 D14 -2.85377 -0.00001 0.00021 0.00014 0.00035 -2.85343 D15 1.25984 0.00000 0.00027 0.00000 0.00027 1.26011 D16 -0.74687 0.00000 0.00030 0.00011 0.00040 -0.74647 D17 -0.84706 -0.00001 0.00018 0.00003 0.00021 -0.84685 D18 -3.01664 0.00000 0.00023 -0.00010 0.00013 -3.01651 D19 1.25984 0.00000 0.00027 0.00000 0.00027 1.26011 D20 -0.02701 -0.00001 -0.00031 -0.00066 -0.00097 -0.02797 D21 3.09367 0.00000 0.00001 -0.00057 -0.00056 3.09312 D22 2.14459 -0.00001 -0.00041 -0.00047 -0.00088 2.14371 D23 -1.01791 0.00000 -0.00009 -0.00038 -0.00047 -1.01838 D24 -2.14006 -0.00001 -0.00043 -0.00059 -0.00102 -2.14108 D25 0.98062 0.00000 -0.00011 -0.00050 -0.00061 0.98001 D26 3.11812 0.00002 0.00017 0.00044 0.00061 3.11874 D27 -0.04087 0.00000 0.00009 0.00001 0.00010 -0.04077 D28 -0.00165 0.00001 -0.00016 0.00034 0.00019 -0.00146 D29 3.12254 -0.00002 -0.00024 -0.00008 -0.00033 3.12222 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002635 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-7.409243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870412 -1.227886 0.892845 2 6 0 0.066441 -0.016440 0.467744 3 6 0 0.145456 0.370156 -1.020193 4 6 0 -0.645772 -0.490919 -1.983101 5 6 0 -1.369504 -1.550117 -1.690407 6 6 0 1.605421 -2.002712 0.124233 7 1 0 0.824792 -1.435214 1.948871 8 1 0 0.420165 0.828884 1.053632 9 1 0 -0.973151 -0.161773 0.748154 10 1 0 1.185810 0.391492 -1.332780 11 1 0 -0.219735 1.389563 -1.122195 12 1 0 -0.600923 -0.158078 -3.006557 13 1 0 -1.911226 -2.080365 -2.450613 14 1 0 -1.441877 -1.942548 -0.695506 15 1 0 2.155488 -2.829411 0.532320 16 1 0 1.679335 -1.861019 -0.935733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514822 0.000000 3 C 2.595961 1.539368 0.000000 4 C 3.333617 2.595961 1.514822 0.000000 5 C 3.434275 3.011929 2.536087 1.315811 0.000000 6 C 1.315811 2.536087 3.011929 3.434275 3.513964 7 H 1.077152 2.186723 3.540650 4.302866 4.251174 8 H 2.111606 1.087639 2.141646 3.478484 4.048742 9 H 2.134540 1.086509 2.159000 2.770428 2.833933 10 H 2.770428 2.159000 1.086509 2.134540 3.229144 11 H 3.478484 2.141646 1.087639 2.111606 3.207265 12 H 4.302866 3.540650 2.186723 1.077152 2.064156 13 H 4.432036 4.085065 3.504440 2.084773 1.073564 14 H 2.894871 2.708886 2.823765 2.097358 1.071946 15 H 2.084773 3.504440 4.085065 4.432036 4.359206 16 H 2.097358 2.823765 2.708886 2.894871 3.156203 6 7 8 9 10 6 C 0.000000 7 H 2.064156 0.000000 8 H 3.207265 2.468059 0.000000 9 H 3.229144 2.509178 1.736677 0.000000 10 H 2.833933 3.773118 2.544108 3.049181 0.000000 11 H 4.048742 4.301378 2.336249 2.544108 1.736677 12 H 4.251174 5.312251 4.301378 3.773119 2.509177 13 H 4.359206 5.220870 5.116527 3.846179 4.117191 14 H 3.156203 3.519645 3.769286 2.339876 3.571918 15 H 1.073564 2.391893 4.082430 4.117191 3.846179 16 H 1.071946 3.038502 3.574725 3.571918 2.339876 11 12 13 14 15 11 H 0.000000 12 H 2.468059 0.000000 13 H 4.082430 2.391893 0.000000 14 H 3.574725 3.038502 1.822000 0.000000 15 H 5.116527 5.220869 5.098738 3.903218 0.000000 16 H 3.769286 3.519644 3.903217 3.131505 1.822000 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 -1.631841 -0.048660 -0.339626 2 6 0 -0.574204 1.021941 -0.512547 3 6 0 0.574203 1.021941 0.512547 4 6 0 1.631841 -0.048660 0.339626 5 6 0 1.660909 -0.996059 -0.573033 6 6 0 -1.660909 -0.996060 0.573032 7 1 0 -2.440569 0.016177 -1.048154 8 1 0 -1.075951 1.985203 -0.454802 9 1 0 -0.162336 0.957888 -1.515923 10 1 0 0.162335 0.957888 1.515923 11 1 0 1.075950 1.985203 0.454802 12 1 0 2.440568 0.016176 1.048155 13 1 0 2.472652 -1.697017 -0.620705 14 1 0 0.879548 -1.125583 -1.295367 15 1 0 -2.472652 -1.697017 0.620705 16 1 0 -0.879547 -1.125583 1.295367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947349 2.5959297 2.1652892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7595547597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716153 A.U. after 14 cycles Convg = 0.2846D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018329 0.000011884 0.000012350 2 6 0.000021744 -0.000009283 -0.000034980 3 6 -0.000021570 -0.000025340 0.000025992 4 6 0.000018211 0.000016561 -0.000004967 5 6 0.000006828 -0.000017849 0.000005811 6 6 -0.000006578 -0.000012806 -0.000013761 7 1 0.000001198 -0.000004256 -0.000002898 8 1 -0.000005367 0.000008894 0.000006743 9 1 -0.000002097 0.000000114 0.000004806 10 1 0.000002069 0.000002452 -0.000004147 11 1 0.000005253 0.000011126 -0.000001548 12 1 -0.000001164 -0.000005121 0.000000466 13 1 -0.000003712 0.000005127 0.000000232 14 1 0.000002062 0.000005946 0.000005739 15 1 0.000003623 0.000004612 0.000002294 16 1 -0.000002172 0.000007939 -0.000002132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034980 RMS 0.000011424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030430 RMS 0.000010805 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 8 9 DE= -8.45D-08 DEPred=-7.41D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.05D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00206 0.00656 0.01078 0.01728 0.02229 Eigenvalues --- 0.03204 0.03205 0.03525 0.03640 0.04738 Eigenvalues --- 0.05078 0.05291 0.05416 0.09344 0.09967 Eigenvalues --- 0.13238 0.15441 0.15908 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16774 0.21727 0.22000 Eigenvalues --- 0.22001 0.24037 0.30149 0.31521 0.35166 Eigenvalues --- 0.35324 0.35404 0.35910 0.36380 0.36383 Eigenvalues --- 0.36521 0.36656 0.36818 0.36856 0.44120 Eigenvalues --- 0.63025 0.634661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.41163840D-08. DIIS coeffs: 1.20204 -0.11645 -0.18741 0.09244 0.00939 Iteration 1 RMS(Cart)= 0.00025494 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86260 -0.00002 -0.00002 -0.00002 -0.00004 2.86256 R2 2.48652 0.00001 0.00002 0.00000 0.00001 2.48654 R3 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R4 2.90898 -0.00003 -0.00008 -0.00002 -0.00010 2.90889 R5 2.05534 0.00001 -0.00001 0.00003 0.00003 2.05537 R6 2.05321 0.00000 0.00000 0.00002 0.00002 2.05322 R7 2.86260 -0.00002 -0.00002 -0.00002 -0.00004 2.86256 R8 2.05321 0.00000 0.00000 0.00002 0.00002 2.05322 R9 2.05534 0.00001 -0.00001 0.00003 0.00003 2.05537 R10 2.48652 0.00001 0.00002 0.00000 0.00001 2.48654 R11 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R12 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R13 2.02569 0.00000 -0.00001 0.00001 0.00000 2.02568 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02569 0.00000 -0.00001 0.00001 0.00000 2.02568 A1 2.21864 -0.00003 -0.00005 -0.00005 -0.00010 2.21854 A2 1.98950 0.00002 0.00006 0.00003 0.00009 1.98959 A3 2.07487 0.00001 -0.00001 0.00002 0.00001 2.07488 A4 2.03181 -0.00003 0.00001 -0.00004 -0.00002 2.03178 A5 1.87316 0.00002 0.00006 0.00001 0.00007 1.87324 A6 1.90543 0.00000 -0.00003 0.00000 -0.00003 1.90540 A7 1.88473 0.00001 0.00003 0.00001 0.00005 1.88477 A8 1.90940 0.00001 0.00005 -0.00006 -0.00001 1.90939 A9 1.85055 -0.00001 -0.00014 0.00008 -0.00006 1.85048 A10 2.03181 -0.00003 0.00001 -0.00004 -0.00002 2.03178 A11 1.90940 0.00001 0.00005 -0.00006 -0.00001 1.90939 A12 1.88473 0.00001 0.00003 0.00001 0.00005 1.88477 A13 1.90543 0.00000 -0.00003 0.00000 -0.00003 1.90540 A14 1.87316 0.00002 0.00006 0.00001 0.00007 1.87324 A15 1.85055 -0.00001 -0.00014 0.00008 -0.00006 1.85048 A16 2.21864 -0.00003 -0.00005 -0.00005 -0.00010 2.21854 A17 1.98950 0.00002 0.00006 0.00003 0.00009 1.98959 A18 2.07487 0.00001 -0.00001 0.00002 0.00001 2.07488 A19 2.11486 0.00000 0.00000 0.00000 0.00000 2.11487 A20 2.13920 -0.00001 -0.00003 -0.00002 -0.00005 2.13915 A21 2.02900 0.00001 0.00003 0.00002 0.00004 2.02904 A22 2.11486 0.00000 0.00000 0.00000 0.00000 2.11487 A23 2.13920 -0.00001 -0.00003 -0.00002 -0.00005 2.13915 A24 2.02900 0.00001 0.00003 0.00002 0.00004 2.02904 D1 -0.02797 0.00000 -0.00005 0.00015 0.00009 -0.02788 D2 -2.14108 0.00000 -0.00015 0.00014 -0.00001 -2.14109 D3 2.14371 0.00000 0.00000 0.00004 0.00004 2.14375 D4 3.09311 0.00000 -0.00004 0.00016 0.00012 3.09323 D5 0.98000 0.00000 -0.00014 0.00015 0.00001 0.98002 D6 -1.01839 0.00000 0.00001 0.00005 0.00006 -1.01832 D7 3.11874 0.00000 -0.00001 -0.00007 -0.00008 3.11865 D8 -0.04077 0.00000 0.00004 0.00001 0.00005 -0.04072 D9 -0.00146 -0.00001 -0.00003 -0.00008 -0.00011 -0.00157 D10 3.12222 0.00000 0.00002 0.00000 0.00002 3.12224 D11 1.32280 -0.00001 -0.00009 -0.00020 -0.00029 1.32251 D12 -0.84685 0.00000 -0.00010 -0.00012 -0.00022 -0.84708 D13 -2.85343 -0.00001 0.00002 -0.00019 -0.00017 -2.85360 D14 -2.85343 -0.00001 0.00002 -0.00019 -0.00017 -2.85360 D15 1.26011 0.00000 0.00001 -0.00012 -0.00011 1.26000 D16 -0.74647 0.00000 0.00013 -0.00019 -0.00005 -0.74652 D17 -0.84685 0.00000 -0.00010 -0.00012 -0.00022 -0.84708 D18 -3.01651 0.00000 -0.00011 -0.00005 -0.00016 -3.01667 D19 1.26011 0.00000 0.00001 -0.00012 -0.00011 1.26000 D20 -0.02797 0.00000 -0.00005 0.00015 0.00009 -0.02788 D21 3.09312 0.00000 -0.00004 0.00016 0.00012 3.09323 D22 2.14371 0.00000 0.00000 0.00004 0.00004 2.14375 D23 -1.01838 0.00000 0.00001 0.00005 0.00006 -1.01832 D24 -2.14108 0.00000 -0.00015 0.00014 -0.00001 -2.14109 D25 0.98001 0.00000 -0.00014 0.00015 0.00001 0.98002 D26 3.11874 0.00000 -0.00001 -0.00007 -0.00009 3.11865 D27 -0.04077 0.00000 0.00004 0.00001 0.00005 -0.04072 D28 -0.00146 -0.00001 -0.00003 -0.00008 -0.00011 -0.00157 D29 3.12222 0.00000 0.00002 0.00000 0.00003 3.12224 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.453344D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3158 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0772 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5394 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0876 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0865 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5148 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0876 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0772 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0736 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0719 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,6) 127.1189 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.9899 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.8812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.4139 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.3244 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.1729 -DE/DX = 0.0 ! ! A7 A(3,2,8) 107.9869 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.4004 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.0284 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.4139 -DE/DX = 0.0 ! ! A11 A(2,3,10) 109.4004 -DE/DX = 0.0 ! ! A12 A(2,3,11) 107.9869 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.1729 -DE/DX = 0.0 ! ! A14 A(4,3,11) 107.3244 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.0284 -DE/DX = 0.0 ! ! A16 A(3,4,5) 127.1189 -DE/DX = 0.0 ! ! A17 A(3,4,12) 113.9899 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.8812 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.1726 -DE/DX = 0.0 ! ! A20 A(4,5,14) 122.5671 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.2529 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.1726 -DE/DX = 0.0 ! ! A23 A(1,6,16) 122.5671 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2529 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.6027 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -122.675 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 122.8257 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 177.2224 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 56.1501 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -58.3492 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 178.6904 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) -2.3361 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) -0.0837 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 178.8898 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 75.7908 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -48.5212 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -163.4893 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -163.4892 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 72.1987 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) -42.7693 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -48.5211 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -172.8332 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 72.1987 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -1.6027 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 177.2225 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 122.8257 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) -58.3492 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) -122.675 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 56.1502 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) 178.6905 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) -2.3361 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) -0.0837 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) 178.8897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870412 -1.227886 0.892845 2 6 0 0.066441 -0.016440 0.467744 3 6 0 0.145456 0.370156 -1.020193 4 6 0 -0.645772 -0.490919 -1.983101 5 6 0 -1.369504 -1.550117 -1.690407 6 6 0 1.605421 -2.002712 0.124233 7 1 0 0.824792 -1.435214 1.948871 8 1 0 0.420165 0.828884 1.053632 9 1 0 -0.973151 -0.161773 0.748154 10 1 0 1.185810 0.391492 -1.332780 11 1 0 -0.219735 1.389563 -1.122195 12 1 0 -0.600923 -0.158078 -3.006557 13 1 0 -1.911226 -2.080365 -2.450613 14 1 0 -1.441877 -1.942548 -0.695506 15 1 0 2.155488 -2.829411 0.532320 16 1 0 1.679335 -1.861019 -0.935733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514822 0.000000 3 C 2.595961 1.539368 0.000000 4 C 3.333617 2.595961 1.514822 0.000000 5 C 3.434275 3.011929 2.536087 1.315811 0.000000 6 C 1.315811 2.536087 3.011929 3.434275 3.513964 7 H 1.077152 2.186723 3.540650 4.302866 4.251174 8 H 2.111606 1.087639 2.141646 3.478484 4.048742 9 H 2.134540 1.086509 2.159000 2.770428 2.833933 10 H 2.770428 2.159000 1.086509 2.134540 3.229144 11 H 3.478484 2.141646 1.087639 2.111606 3.207265 12 H 4.302866 3.540650 2.186723 1.077152 2.064156 13 H 4.432036 4.085065 3.504440 2.084773 1.073564 14 H 2.894871 2.708886 2.823765 2.097358 1.071946 15 H 2.084773 3.504440 4.085065 4.432036 4.359206 16 H 2.097358 2.823765 2.708886 2.894871 3.156203 6 7 8 9 10 6 C 0.000000 7 H 2.064156 0.000000 8 H 3.207265 2.468059 0.000000 9 H 3.229144 2.509178 1.736677 0.000000 10 H 2.833933 3.773118 2.544108 3.049181 0.000000 11 H 4.048742 4.301378 2.336249 2.544108 1.736677 12 H 4.251174 5.312251 4.301378 3.773119 2.509177 13 H 4.359206 5.220870 5.116527 3.846179 4.117191 14 H 3.156203 3.519645 3.769286 2.339876 3.571918 15 H 1.073564 2.391893 4.082430 4.117191 3.846179 16 H 1.071946 3.038502 3.574725 3.571918 2.339876 11 12 13 14 15 11 H 0.000000 12 H 2.468059 0.000000 13 H 4.082430 2.391893 0.000000 14 H 3.574725 3.038502 1.822000 0.000000 15 H 5.116527 5.220869 5.098738 3.903218 0.000000 16 H 3.769286 3.519644 3.903217 3.131505 1.822000 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 -1.631841 -0.048660 -0.339626 2 6 0 -0.574204 1.021941 -0.512547 3 6 0 0.574203 1.021941 0.512547 4 6 0 1.631841 -0.048660 0.339626 5 6 0 1.660909 -0.996059 -0.573033 6 6 0 -1.660909 -0.996060 0.573032 7 1 0 -2.440569 0.016177 -1.048154 8 1 0 -1.075951 1.985203 -0.454802 9 1 0 -0.162336 0.957888 -1.515923 10 1 0 0.162335 0.957888 1.515923 11 1 0 1.075950 1.985203 0.454802 12 1 0 2.440568 0.016176 1.048155 13 1 0 2.472652 -1.697017 -0.620705 14 1 0 0.879548 -1.125583 -1.295367 15 1 0 -2.472652 -1.697017 0.620705 16 1 0 -0.879547 -1.125583 1.295367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947349 2.5959297 2.1652892 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09938 -1.04289 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65807 -0.64874 -0.59782 Alpha occ. eigenvalues -- -0.58973 -0.54561 -0.53764 -0.49747 -0.47442 Alpha occ. eigenvalues -- -0.45865 -0.36994 -0.34768 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26773 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36164 0.36916 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39233 0.40766 0.51502 0.52366 Alpha virt. eigenvalues -- 0.58874 0.64708 0.85307 0.90944 0.91950 Alpha virt. eigenvalues -- 0.94940 0.99229 1.03981 1.05954 1.07816 Alpha virt. eigenvalues -- 1.09169 1.09404 1.11295 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19444 1.21598 1.33702 1.33742 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38143 1.40892 1.42913 1.43967 Alpha virt. eigenvalues -- 1.44889 1.48450 1.51477 1.63175 1.65934 Alpha virt. eigenvalues -- 1.70903 1.78134 1.99483 2.04424 2.26750 Alpha virt. eigenvalues -- 2.65523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255850 0.268258 -0.072115 0.003947 -0.001529 0.548286 2 C 0.268258 5.429595 0.257383 -0.072115 -0.003156 -0.069795 3 C -0.072115 0.257383 5.429595 0.268258 -0.069795 -0.003156 4 C 0.003947 -0.072115 0.268258 5.255850 0.548286 -0.001529 5 C -0.001529 -0.003156 -0.069795 0.548286 5.202853 -0.002595 6 C 0.548286 -0.069795 -0.003156 -0.001529 -0.002595 5.202853 7 H 0.403811 -0.042432 0.002273 -0.000068 0.000024 -0.044981 8 H -0.050679 0.390263 -0.041966 0.003273 -0.000034 0.001057 9 H -0.048605 0.382910 -0.042168 -0.002277 0.002151 0.000873 10 H -0.002277 -0.042168 0.382910 -0.048605 0.000873 0.002151 11 H 0.003273 -0.041966 0.390263 -0.050679 0.001057 -0.000034 12 H -0.000068 0.002273 -0.042432 0.403811 -0.044981 0.000024 13 H 0.000007 0.000014 0.002537 -0.052362 0.397006 0.000034 14 H 0.001307 -0.001315 -0.002899 -0.049621 0.396634 0.001271 15 H -0.052362 0.002537 0.000014 0.000007 0.000034 0.397006 16 H -0.049621 -0.002899 -0.001315 0.001307 0.001271 0.396634 7 8 9 10 11 12 1 C 0.403811 -0.050679 -0.048605 -0.002277 0.003273 -0.000068 2 C -0.042432 0.390263 0.382910 -0.042168 -0.041966 0.002273 3 C 0.002273 -0.041966 -0.042168 0.382910 0.390263 -0.042432 4 C -0.000068 0.003273 -0.002277 -0.048605 -0.050679 0.403811 5 C 0.000024 -0.000034 0.002151 0.000873 0.001057 -0.044981 6 C -0.044981 0.001057 0.000873 0.002151 -0.000034 0.000024 7 H 0.465913 -0.000823 -0.000359 0.000023 -0.000028 0.000000 8 H -0.000823 0.506711 -0.028472 -0.001061 -0.003294 -0.000028 9 H -0.000359 -0.028472 0.509638 0.003378 -0.001061 0.000023 10 H 0.000023 -0.001061 0.003378 0.509638 -0.028472 -0.000359 11 H -0.000028 -0.003294 -0.001061 -0.028472 0.506711 -0.000823 12 H 0.000000 -0.000028 0.000023 -0.000359 -0.000823 0.465913 13 H 0.000000 0.000000 -0.000044 -0.000053 -0.000058 -0.002729 14 H 0.000027 0.000093 0.000036 0.000042 0.000025 0.002265 15 H -0.002729 -0.000058 -0.000053 -0.000044 0.000000 0.000000 16 H 0.002265 0.000025 0.000042 0.000036 0.000093 0.000027 13 14 15 16 1 C 0.000007 0.001307 -0.052362 -0.049621 2 C 0.000014 -0.001315 0.002537 -0.002899 3 C 0.002537 -0.002899 0.000014 -0.001315 4 C -0.052362 -0.049621 0.000007 0.001307 5 C 0.397006 0.396634 0.000034 0.001271 6 C 0.000034 0.001271 0.397006 0.396634 7 H 0.000000 0.000027 -0.002729 0.002265 8 H 0.000000 0.000093 -0.000058 0.000025 9 H -0.000044 0.000036 -0.000053 0.000042 10 H -0.000053 0.000042 -0.000044 0.000036 11 H -0.000058 0.000025 0.000000 0.000093 12 H -0.002729 0.002265 0.000000 0.000027 13 H 0.468726 -0.021470 0.000000 0.000010 14 H -0.021470 0.455057 0.000010 0.000022 15 H 0.000000 0.000010 0.468726 -0.021470 16 H 0.000010 0.000022 -0.021470 0.455057 Mulliken atomic charges: 1 1 C -0.207481 2 C -0.457386 3 C -0.457386 4 C -0.207481 5 C -0.428098 6 C -0.428098 7 H 0.217085 8 H 0.224993 9 H 0.223990 10 H 0.223990 11 H 0.224993 12 H 0.217085 13 H 0.208380 14 H 0.218517 15 H 0.208380 16 H 0.218517 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009604 2 C -0.008403 3 C -0.008403 4 C 0.009604 5 C -0.001201 6 C -0.001201 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6945 YY= -38.4496 ZZ= -38.4991 XY= 0.0000 XZ= 2.1557 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1468 YY= 0.0982 ZZ= 0.0486 XY= 0.0000 XZ= 2.1557 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3601 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9990 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5488 YYZ= 0.0000 XYZ= 3.3132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.8090 YYYY= -243.2126 ZZZZ= -130.5512 XXXY= 0.0000 XXXZ= 19.6785 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0547 ZZZY= 0.0000 XXYY= -117.4756 XXZZ= -111.0697 YYZZ= -63.4193 XXYZ= 0.0000 YYXZ= -4.3248 ZZXY= 0.0000 N-N= 2.237595547597D+02 E-N=-9.857767720190D+02 KE= 2.312699799650D+02 1|1|UNPC-CH-LAPTOP-19|FOpt|RHF|3-21G|C6H10|PB307|23-Mar-2010|0||# opt hf/3-21g geom=connectivity||[No Title]||0,1|C,0.870412297,-1.227886495 7,0.8928450161|C,0.0664405376,-0.0164400594,0.4677437111|C,0.145455903 9,0.3701561146,-1.0201927736|C,-0.645771931,-0.490919305,-1.9831007925 |C,-1.3695039531,-1.550116938,-1.6904069904|C,1.6054213446,-2.00271231 75,0.124233298|H,0.8247922643,-1.4352141794,1.9488710848|H,0.420164864 9,0.8288837305,1.0536321621|H,-0.9731510632,-0.1617729422,0.7481544445 |H,1.1858099852,0.391492195,-1.3327798667|H,-0.2197347467,1.3895626903 ,-1.122195206|H,-0.6009227833,-0.1580784732,-3.0065569727|H,-1.9112259 645,-2.0803650502,-2.4506133994|H,-1.4418765502,-1.9425484583,-0.69550 56136|H,2.155487954,-2.8294114292,0.5323201589|H,1.6793354505,-1.86101 88422,-0.9357330708||Version=IA32W-G09RevA.02|State=1-A|HF=-231.687716 2|RMSD=2.846e-009|RMSF=1.142e-005|Dipole=-0.0010665,0.1734994,0.045022 |Quadrupole=-1.5862835,0.164993,1.4212905,0.0945593,-0.403716,-0.35235 98|PG=C01 [X(C6H10)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 23 19:51:32 2010.