Entering Gaussian System, Link 0=g09 Input=008-naftaleno.com Output=008-naftaleno.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-3357.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 3358. 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 28-Apr-2014 ****************************************** %chk=008-naftaleno Default route: MaxDisk=10GB -------------------- #rhf 4-31g** MP2 opt -------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------- Naftaleno MP2|4-31G** --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 r2 C 2 r3 1 a3 C 3 r4 2 a4 1 d4 0 C 1 r5 2 a5 3 d5 0 H 1 r6 2 a6 3 d6 0 H 2 r7 1 a7 3 d7 0 H 3 r8 2 a8 1 d8 0 C 5 r9 1 a9 2 d9 0 C 9 r10 5 a10 1 d10 0 C 10 r11 9 a11 5 d11 0 C 11 r12 10 a12 9 d12 0 C 5 r13 1 a13 2 d13 0 H 4 r14 3 a14 2 d14 0 H 9 r15 5 a15 1 d15 0 H 10 r16 9 a16 5 d16 0 H 11 r17 10 a17 9 d17 0 H 12 r18 11 a18 10 d18 0 Variables: r2 1.3684 r3 1.4146 a3 120.44 r4 1.3684 a4 120.44 d4 0.03 r5 1.4211 a5 120.25 d5 0.03 r6 1.0958 a6 120.88 d6 179.97 r7 1.0949 a7 120.53 d7 180.03 r8 1.0949 a8 119.03 d8 180.03 r9 2.4432 a9 149.79 d9 359.97 r10 1.3684 a10 90.04 d10 179.97 r11 1.4146 a11 120.44 d11 0.03 r12 1.3684 a12 120.44 d12 359.97 r13 1.4099 a13 119.31 d13 359.97 r14 1.0957 a14 120.88 d14 180.03 r15 1.0958 a15 149.09 d15 359.95 r16 1.0948 a16 120.53 d16 180.03 r17 1.0949 a17 119.03 d17 180.03 r18 1.0958 a18 120.88 d18 179.97 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 estimate D2E/DX2 ! ! R2 R(1,5) 1.4211 estimate D2E/DX2 ! ! R3 R(1,6) 1.0958 estimate D2E/DX2 ! ! R4 R(2,3) 1.4146 estimate D2E/DX2 ! ! R5 R(2,7) 1.0949 estimate D2E/DX2 ! ! R6 R(3,4) 1.3684 estimate D2E/DX2 ! ! R7 R(3,8) 1.0949 estimate D2E/DX2 ! ! R8 R(4,13) 1.4211 estimate D2E/DX2 ! ! R9 R(4,14) 1.0957 estimate D2E/DX2 ! ! R10 R(5,12) 1.4212 estimate D2E/DX2 ! ! R11 R(5,13) 1.4099 estimate D2E/DX2 ! ! R12 R(9,10) 1.3684 estimate D2E/DX2 ! ! R13 R(9,13) 1.4212 estimate D2E/DX2 ! ! R14 R(9,15) 1.0958 estimate D2E/DX2 ! ! R15 R(10,11) 1.4146 estimate D2E/DX2 ! ! R16 R(10,16) 1.0948 estimate D2E/DX2 ! ! R17 R(11,12) 1.3684 estimate D2E/DX2 ! ! R18 R(11,17) 1.0949 estimate D2E/DX2 ! ! R19 R(12,18) 1.0958 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.25 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.88 estimate D2E/DX2 ! ! A3 A(5,1,6) 118.87 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.44 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.53 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.03 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.44 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.03 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.53 estimate D2E/DX2 ! ! A10 A(3,4,13) 120.2533 estimate D2E/DX2 ! ! A11 A(3,4,14) 120.88 estimate D2E/DX2 ! ! A12 A(13,4,14) 118.8666 estimate D2E/DX2 ! ! A13 A(1,5,12) 121.385 estimate D2E/DX2 ! ! A14 A(1,5,13) 119.31 estimate D2E/DX2 ! ! A15 A(12,5,13) 119.305 estimate D2E/DX2 ! ! A16 A(10,9,13) 120.2525 estimate D2E/DX2 ! ! A17 A(10,9,15) 120.87 estimate D2E/DX2 ! ! A18 A(13,9,15) 118.8775 estimate D2E/DX2 ! ! A19 A(9,10,11) 120.44 estimate D2E/DX2 ! ! A20 A(9,10,16) 120.53 estimate D2E/DX2 ! ! A21 A(11,10,16) 119.03 estimate D2E/DX2 ! ! A22 A(10,11,12) 120.44 estimate D2E/DX2 ! ! A23 A(10,11,17) 119.03 estimate D2E/DX2 ! ! A24 A(12,11,17) 120.53 estimate D2E/DX2 ! ! A25 A(5,12,11) 120.255 estimate D2E/DX2 ! ! A26 A(5,12,18) 118.865 estimate D2E/DX2 ! ! A27 A(11,12,18) 120.88 estimate D2E/DX2 ! ! A28 A(4,13,5) 119.3067 estimate D2E/DX2 ! ! A29 A(4,13,9) 121.3859 estimate D2E/DX2 ! ! A30 A(5,13,9) 119.3075 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.03 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.94 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.97 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,12) 179.9654 estimate D2E/DX2 ! ! D6 D(2,1,5,13) -0.03 estimate D2E/DX2 ! ! D7 D(6,1,5,12) 0.0242 estimate D2E/DX2 ! ! D8 D(6,1,5,13) -179.9712 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.03 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -179.97 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9996 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0004 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -0.0888 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.97 estimate D2E/DX2 ! ! D15 D(8,3,4,13) 179.9112 estimate D2E/DX2 ! ! D16 D(8,3,4,14) 0.03 estimate D2E/DX2 ! ! D17 D(3,4,13,5) 0.0874 estimate D2E/DX2 ! ! D18 D(3,4,13,9) -179.9411 estimate D2E/DX2 ! ! D19 D(14,4,13,5) 179.971 estimate D2E/DX2 ! ! D20 D(14,4,13,9) -0.0575 estimate D2E/DX2 ! ! D21 D(1,5,12,11) -179.9826 estimate D2E/DX2 ! ! D22 D(1,5,12,18) 0.0462 estimate D2E/DX2 ! ! D23 D(13,5,12,11) 0.0128 estimate D2E/DX2 ! ! D24 D(13,5,12,18) -179.9584 estimate D2E/DX2 ! ! D25 D(1,5,13,4) -0.0279 estimate D2E/DX2 ! ! D26 D(1,5,13,9) 180.0 estimate D2E/DX2 ! ! D27 D(12,5,13,4) 179.9766 estimate D2E/DX2 ! ! D28 D(12,5,13,9) 0.0045 estimate D2E/DX2 ! ! D29 D(13,9,10,11) 0.0475 estimate D2E/DX2 ! ! D30 D(13,9,10,16) -179.9525 estimate D2E/DX2 ! ! D31 D(15,9,10,11) -179.958 estimate D2E/DX2 ! ! D32 D(15,9,10,16) 0.042 estimate D2E/DX2 ! ! D33 D(10,9,13,4) 179.9938 estimate D2E/DX2 ! ! D34 D(10,9,13,5) -0.0347 estimate D2E/DX2 ! ! D35 D(15,9,13,4) -0.0008 estimate D2E/DX2 ! ! D36 D(15,9,13,5) 179.9707 estimate D2E/DX2 ! ! D37 D(9,10,11,12) -0.03 estimate D2E/DX2 ! ! D38 D(9,10,11,17) -179.97 estimate D2E/DX2 ! ! D39 D(16,10,11,12) 179.97 estimate D2E/DX2 ! ! D40 D(16,10,11,17) 0.03 estimate D2E/DX2 ! ! D41 D(10,11,12,5) -0.0006 estimate D2E/DX2 ! ! D42 D(10,11,12,18) 179.97 estimate D2E/DX2 ! ! D43 D(17,11,12,5) 179.9385 estimate D2E/DX2 ! ! D44 D(17,11,12,18) -0.0909 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 103 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.368400 3 6 0 1.219612 0.000000 2.085087 4 6 0 2.415049 0.000618 1.419168 5 6 0 1.227596 -0.000643 -0.715913 6 1 0 -0.940464 -0.000492 -0.562410 7 1 0 -0.943107 -0.000494 1.924598 8 1 0 1.192670 -0.000501 3.179655 9 6 0 3.670796 -0.001278 -0.717619 10 6 0 3.670795 -0.002614 -2.086018 11 6 0 2.451184 -0.002358 -2.802706 12 6 0 1.255746 -0.001390 -2.136787 13 6 0 2.443156 -0.000636 -0.001608 14 1 0 3.363953 0.000130 1.967018 15 1 0 4.611358 -0.000777 -0.155373 16 1 0 4.613815 -0.003895 -2.642165 17 1 0 2.478125 -0.003949 -3.897273 18 1 0 0.306756 -0.000693 -2.684688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368400 0.000000 3 C 2.415583 1.414600 0.000000 4 C 2.801161 2.415583 1.368400 0.000000 5 C 1.421100 2.418957 2.801012 2.443076 0.000000 6 H 1.095800 2.147673 3.416895 3.896938 2.173488 7 H 2.143251 1.094900 2.168665 3.395979 3.418223 8 H 3.395979 2.168665 1.094900 2.143251 3.895725 9 C 3.740283 4.222111 3.723368 2.478460 2.443200 10 C 4.222111 5.040610 4.838019 3.723338 2.801145 11 C 3.723368 4.838019 5.040565 4.222030 2.419064 12 C 2.478459 3.723337 4.222029 3.740162 1.421153 13 C 2.443157 2.801059 2.418957 1.421055 1.409900 14 H 3.896837 3.416801 2.147590 1.095700 3.429598 15 H 4.613975 4.856594 4.064924 2.702398 3.429876 16 H 5.316798 6.113259 5.819582 4.618335 3.895758 17 H 4.618425 5.819659 6.113305 5.316817 3.418316 18 H 2.702156 4.064679 4.856342 4.613733 2.173481 6 7 8 9 10 6 H 0.000000 7 H 2.487009 0.000000 8 H 4.307356 2.477239 0.000000 9 C 4.613871 5.316898 4.618426 0.000000 10 C 4.856449 6.113357 5.819659 1.368400 0.000000 11 C 4.064751 5.819674 6.113305 2.415583 1.414600 12 C 2.702222 4.618420 5.316817 2.801161 2.415583 13 C 3.429779 3.895772 3.418208 1.421187 2.419064 14 H 4.992596 4.307269 2.486958 2.702116 4.064636 15 H 5.566723 5.931135 4.775965 1.095800 2.147569 16 H 5.930886 7.192684 6.752617 2.143168 1.094800 17 H 4.775779 6.752704 7.192727 3.395979 2.168665 18 H 2.461629 4.775737 5.930882 3.896937 3.416895 11 12 13 14 15 11 C 0.000000 12 C 1.368400 0.000000 13 C 2.801110 2.443140 0.000000 14 H 4.856276 4.613649 2.173328 0.000000 15 H 3.416829 3.896939 2.173647 2.461822 0.000000 16 H 2.168583 3.395886 3.418232 4.775640 2.486794 17 H 1.094900 2.143251 3.895824 5.930819 4.307262 18 H 2.147673 1.095800 3.429741 5.566401 4.992697 16 17 18 16 H 0.000000 17 H 2.477190 0.000000 18 H 4.307270 2.487009 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 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 1.239271 1.400577 -0.000328 2 6 0 2.419026 0.707255 0.000342 3 6 0 2.418977 -0.707345 0.000438 4 6 0 1.239173 -1.400584 -0.000757 5 6 0 0.000070 0.704943 -0.000294 6 1 0 1.230894 2.496345 0.000086 7 1 0 3.376388 1.238541 0.001307 8 1 0 3.376301 -1.238698 0.001481 9 6 0 -1.239287 -1.400579 -0.000172 10 6 0 -2.419042 -0.707257 0.000493 11 6 0 -2.418993 0.707343 0.000142 12 6 0 -1.239188 1.400582 -0.000249 13 6 0 0.000021 -0.704957 -0.000206 14 1 0 1.230720 -2.496251 -0.000200 15 1 0 -1.231102 -2.496348 -0.000595 16 1 0 -3.376316 -1.238494 0.001304 17 1 0 -3.376316 1.238696 0.001190 18 1 0 -1.230735 2.496349 -0.001015 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1311379 1.2427769 0.8896621 Standard basis: 4-31G** (6D, 7F) There are 190 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 190 basis functions, 316 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.7233140933 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -382.980889751 A.U. after 14 cycles Convg = 0.1131D-08 -V/T = 2.0078 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Disk-based method using ON**2 memory for 24 occupieds at a time. Estimated scratch disk usage= 319213334 words. Actual scratch disk usage= 270921494 words. JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6650129990D-01 E2= -0.1734356607D+00 alpha-beta T2 = 0.3438207507D+00 E2= -0.9665772060D+00 beta-beta T2 = 0.6650129990D-01 E2= -0.1734356607D+00 ANorm= 0.1215246210D+01 E2 = -0.1313448527D+01 EUMP2 = -0.38429433827860D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=9.98D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.12D-04 Max=1.76D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.42D-04 Max=1.05D-02 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=5.02D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.93D-05 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.08D-05 Max=2.18D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.32D-06 Max=8.05D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.61D-07 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 1 RMS=8.18D-08 Max=1.32D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-08 Max=2.12D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-09 Max=4.00D-08 LinEq1: Iter= 11 NonCon= 1 RMS=4.07D-10 Max=1.20D-08 LinEq1: Iter= 12 NonCon= 1 RMS=1.04D-10 Max=3.69D-09 LinEq1: Iter= 13 NonCon= 1 RMS=4.74D-11 Max=1.57D-09 LinEq1: Iter= 14 NonCon= 0 RMS=1.73D-11 Max=3.14D-10 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22467 -11.22365 -11.22061 -11.22054 -11.22037 Alpha occ. eigenvalues -- -11.22024 -11.21923 -11.21919 -11.21849 -11.21848 Alpha occ. eigenvalues -- -1.16947 -1.10143 -1.04119 -1.00007 -0.97257 Alpha occ. eigenvalues -- -0.84372 -0.82604 -0.80488 -0.69412 -0.68954 Alpha occ. eigenvalues -- -0.66907 -0.61430 -0.60383 -0.57485 -0.57378 Alpha occ. eigenvalues -- -0.55518 -0.52743 -0.51407 -0.47740 -0.47111 Alpha occ. eigenvalues -- -0.44192 -0.37739 -0.31274 -0.28286 Alpha virt. eigenvalues -- 0.10387 0.13658 0.19532 0.23549 0.25645 Alpha virt. eigenvalues -- 0.26406 0.29490 0.31195 0.31810 0.32595 Alpha virt. eigenvalues -- 0.33728 0.35888 0.42713 0.43383 0.48054 Alpha virt. eigenvalues -- 0.50769 0.50804 0.52023 0.53426 0.55691 Alpha virt. eigenvalues -- 0.71496 0.74606 0.76205 0.77021 0.78766 Alpha virt. eigenvalues -- 0.82651 0.82919 0.83481 0.86298 0.86616 Alpha virt. eigenvalues -- 0.87989 0.88512 0.88785 0.89073 0.89607 Alpha virt. eigenvalues -- 0.89832 0.91080 0.93913 0.94712 1.00742 Alpha virt. eigenvalues -- 1.01876 1.01977 1.08619 1.09875 1.11337 Alpha virt. eigenvalues -- 1.11978 1.12659 1.13874 1.15163 1.16494 Alpha virt. eigenvalues -- 1.17191 1.19293 1.27929 1.29183 1.29761 Alpha virt. eigenvalues -- 1.32602 1.32660 1.38883 1.41466 1.42268 Alpha virt. eigenvalues -- 1.42868 1.49975 1.50186 1.50439 1.52040 Alpha virt. eigenvalues -- 1.52849 1.60213 1.62844 1.62924 1.63525 Alpha virt. eigenvalues -- 1.68087 1.68575 1.68604 1.69839 1.72249 Alpha virt. eigenvalues -- 1.80676 1.82746 1.85472 1.90993 2.02906 Alpha virt. eigenvalues -- 2.07866 2.10260 2.13056 2.16875 2.20372 Alpha virt. eigenvalues -- 2.20682 2.21111 2.23433 2.25384 2.30307 Alpha virt. eigenvalues -- 2.30578 2.31485 2.31956 2.32070 2.34525 Alpha virt. eigenvalues -- 2.35124 2.38942 2.41225 2.46173 2.52271 Alpha virt. eigenvalues -- 2.55244 2.60129 2.62423 2.62664 2.66199 Alpha virt. eigenvalues -- 2.66423 2.67482 2.68610 2.70483 2.73164 Alpha virt. eigenvalues -- 2.73354 2.75705 2.78563 2.81367 2.82031 Alpha virt. eigenvalues -- 2.88131 2.88585 2.92401 2.93286 2.94358 Alpha virt. eigenvalues -- 2.94660 2.96673 2.97308 3.00255 3.00996 Alpha virt. eigenvalues -- 3.07653 3.08513 3.09153 3.13836 3.21667 Alpha virt. eigenvalues -- 3.23767 3.33467 3.41252 3.43387 3.54926 Alpha virt. eigenvalues -- 3.57447 3.57898 3.58041 3.60736 3.65860 Alpha virt. eigenvalues -- 3.72228 3.77486 3.84027 3.85006 4.19776 Alpha virt. eigenvalues -- 4.29786 4.37389 4.40321 4.41843 4.42832 Alpha virt. eigenvalues -- 4.47105 4.64059 4.71074 4.80518 4.96547 Alpha virt. eigenvalues -- 5.27547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820183 0.592434 -0.053120 -0.026375 0.492926 0.397642 2 C 0.592434 4.835234 0.495018 -0.053119 -0.053614 -0.026423 3 C -0.053120 0.495018 4.835243 0.592436 -0.019333 0.002301 4 C -0.026375 -0.053119 0.592436 4.820155 -0.037889 0.000138 5 C 0.492926 -0.053614 -0.019333 -0.037889 4.771003 -0.034066 6 H 0.397642 -0.026423 0.002301 0.000138 -0.034066 0.520885 7 H -0.027576 0.399139 -0.031166 0.002204 0.001977 -0.002772 8 H 0.002204 -0.031167 0.399141 -0.027576 0.000245 -0.000101 9 C 0.003560 -0.000076 0.002095 -0.046714 -0.037877 -0.000091 10 C -0.000076 0.000028 -0.000103 0.002094 -0.019322 0.000007 11 C 0.002094 -0.000103 0.000028 -0.000076 -0.053608 0.000023 12 C -0.046712 0.002095 -0.000076 0.003562 0.492876 -0.001558 13 C -0.037881 -0.019330 -0.053612 0.492935 0.558417 0.002025 14 H 0.000138 0.002302 -0.026427 0.397656 0.002026 0.000010 15 H -0.000091 0.000007 0.000022 -0.001556 0.002024 0.000002 16 H 0.000004 0.000000 0.000001 -0.000080 0.000245 0.000000 17 H -0.000080 0.000001 0.000000 0.000004 0.001977 -0.000006 18 H -0.001558 0.000023 0.000007 -0.000091 -0.034074 0.003000 7 8 9 10 11 12 1 C -0.027576 0.002204 0.003560 -0.000076 0.002094 -0.046712 2 C 0.399139 -0.031167 -0.000076 0.000028 -0.000103 0.002095 3 C -0.031166 0.399141 0.002095 -0.000103 0.000028 -0.000076 4 C 0.002204 -0.027576 -0.046714 0.002094 -0.000076 0.003562 5 C 0.001977 0.000245 -0.037877 -0.019322 -0.053608 0.492876 6 H -0.002772 -0.000101 -0.000091 0.000007 0.000023 -0.001558 7 H 0.522348 -0.002364 0.000004 0.000000 0.000001 -0.000080 8 H -0.002364 0.522346 -0.000080 0.000001 0.000000 0.000004 9 C 0.000004 -0.000080 4.820214 0.592465 -0.053122 -0.026375 10 C 0.000000 0.000001 0.592465 4.835222 0.494979 -0.053122 11 C 0.000001 0.000000 -0.053122 0.494979 4.835238 0.592468 12 C -0.000080 0.000004 -0.026375 -0.053122 0.592468 4.820194 13 C 0.000245 0.001977 0.492873 -0.053606 -0.019325 -0.037883 14 H -0.000101 -0.002773 -0.001559 0.000023 0.000007 -0.000091 15 H 0.000000 -0.000006 0.397641 -0.026435 0.002302 0.000138 16 H 0.000000 0.000000 -0.027578 0.399156 -0.031170 0.002204 17 H 0.000000 0.000000 0.002204 -0.031169 0.399140 -0.027575 18 H -0.000006 0.000000 0.000138 0.002301 -0.026424 0.397642 13 14 15 16 17 18 1 C -0.037881 0.000138 -0.000091 0.000004 -0.000080 -0.001558 2 C -0.019330 0.002302 0.000007 0.000000 0.000001 0.000023 3 C -0.053612 -0.026427 0.000022 0.000001 0.000000 0.000007 4 C 0.492935 0.397656 -0.001556 -0.000080 0.000004 -0.000091 5 C 0.558417 0.002026 0.002024 0.000245 0.001977 -0.034074 6 H 0.002025 0.000010 0.000002 0.000000 -0.000006 0.003000 7 H 0.000245 -0.000101 0.000000 0.000000 0.000000 -0.000006 8 H 0.001977 -0.002773 -0.000006 0.000000 0.000000 0.000000 9 C 0.492873 -0.001559 0.397641 -0.027578 0.002204 0.000138 10 C -0.053606 0.000023 -0.026435 0.399156 -0.031169 0.002301 11 C -0.019325 0.000007 0.002302 -0.031170 0.399140 -0.026424 12 C -0.037883 -0.000091 0.000138 0.002204 -0.027575 0.397642 13 C 4.770980 -0.034073 -0.034056 0.001977 0.000245 0.002025 14 H -0.034073 0.520881 0.002999 -0.000006 0.000000 0.000002 15 H -0.034056 0.002999 0.520891 -0.002773 -0.000101 0.000010 16 H 0.001977 -0.000006 -0.002773 0.522328 -0.002364 -0.000101 17 H 0.000245 0.000000 -0.000101 -0.002364 0.522349 -0.002773 18 H 0.002025 0.000002 0.000010 -0.000101 -0.002773 0.520905 Mulliken atomic charges: 1 1 C -0.117718 2 C -0.142448 3 C -0.142456 4 C -0.117708 5 C -0.033934 6 H 0.138987 7 H 0.138147 8 H 0.138148 9 C -0.117722 10 C -0.142443 11 C -0.142454 12 C -0.117711 13 C -0.033933 14 H 0.138986 15 H 0.138983 16 H 0.138156 17 H 0.138147 18 H 0.138973 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021269 2 C -0.004301 3 C -0.004307 4 C 0.021278 5 C -0.033934 9 C 0.021261 10 C -0.004287 11 C -0.004307 12 C 0.021262 13 C -0.033933 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1283.5170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0022 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6099 YY= -50.6458 ZZ= -63.7611 XY= 0.0008 XZ= 0.0021 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3957 YY= 4.3598 ZZ= -8.7555 XY= 0.0008 XZ= 0.0021 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= -0.0008 ZZZ= 0.0026 XYY= -0.0002 XXY= -0.0015 XXZ= 0.0424 XZZ= 0.0000 YZZ= -0.0005 YYZ= 0.0009 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1056.2202 YYYY= -466.5179 ZZZZ= -66.7510 XXXY= 0.0018 XXXZ= 0.0117 YYYX= 0.0072 YYYZ= -0.0056 ZZZX= 0.0031 ZZZY= -0.0005 XXYY= -261.6408 XXZZ= -233.6038 YYZZ= -108.7386 XXYZ= -0.0019 YYXZ= 0.0152 ZZXY= 0.0002 N-N= 4.587233140933D+02 E-N=-1.806737941821D+03 KE= 3.800184406332D+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 -0.003865226 -0.000067596 -0.009510558 2 6 -0.007037756 -0.000019092 0.011319198 3 6 -0.006466266 0.000014948 0.011653124 4 6 0.010153262 -0.000124884 -0.001246439 5 6 -0.015152494 0.000057737 -0.008962180 6 1 0.007263882 0.000024696 0.004454980 7 1 0.007091400 0.000020251 -0.005115660 8 1 0.001018456 0.000033674 -0.008684923 9 6 0.003835792 0.000019349 0.009516535 10 6 0.006975566 -0.000025231 -0.011273604 11 6 0.006447239 -0.000088586 -0.011648440 12 6 -0.010202912 0.000031039 0.001271045 13 6 0.015212002 0.000067929 0.008861061 14 1 -0.007371913 0.000028349 -0.004139028 15 1 -0.007274658 -0.000025443 -0.004435920 16 1 -0.007034459 0.000033093 0.005083689 17 1 -0.001019645 0.000053990 0.008684570 18 1 0.007427731 -0.000034223 0.004172552 ------------------------------------------------------------------- Cartesian Forces: Max 0.015212002 RMS 0.006587252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012014790 RMS 0.003149838 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01837 0.01859 0.01863 0.02022 0.02042 Eigenvalues --- 0.02067 0.02088 0.02165 0.02165 0.02199 Eigenvalues --- 0.02199 0.02231 0.02270 0.02336 0.02356 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22332 0.22797 0.24288 0.24716 0.34151 Eigenvalues --- 0.34151 0.34151 0.34162 0.34252 0.34252 Eigenvalues --- 0.34252 0.34264 0.38022 0.39795 0.40239 Eigenvalues --- 0.41176 0.42512 0.42748 0.43563 0.49167 Eigenvalues --- 0.49397 0.50656 0.506821000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.49835557D-03 EMin= 1.83708203D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686452 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58590 0.00582 0.00000 0.01118 0.01118 2.59708 R2 2.68549 -0.00203 0.00000 -0.00464 -0.00465 2.68084 R3 2.07076 -0.00852 0.00000 -0.02477 -0.02477 2.04599 R4 2.67321 -0.00076 0.00000 -0.00201 -0.00200 2.67120 R5 2.06906 -0.00871 0.00000 -0.02524 -0.02524 2.04383 R6 2.58590 0.00582 0.00000 0.01118 0.01118 2.59708 R7 2.06906 -0.00871 0.00000 -0.02524 -0.02524 2.04382 R8 2.68540 -0.00199 0.00000 -0.00455 -0.00455 2.68085 R9 2.07057 -0.00845 0.00000 -0.02457 -0.02457 2.04601 R10 2.68559 -0.00206 0.00000 -0.00472 -0.00472 2.68087 R11 2.66432 0.01201 0.00000 0.02765 0.02764 2.69197 R12 2.58590 0.00581 0.00000 0.01117 0.01117 2.59707 R13 2.68565 -0.00209 0.00000 -0.00479 -0.00480 2.68086 R14 2.07076 -0.00852 0.00000 -0.02477 -0.02477 2.04599 R15 2.67321 -0.00075 0.00000 -0.00198 -0.00198 2.67123 R16 2.06887 -0.00864 0.00000 -0.02504 -0.02504 2.04383 R17 2.58590 0.00580 0.00000 0.01115 0.01115 2.59705 R18 2.06906 -0.00871 0.00000 -0.02524 -0.02524 2.04382 R19 2.07076 -0.00852 0.00000 -0.02476 -0.02476 2.04600 A1 2.09876 0.00137 0.00000 0.00605 0.00605 2.10481 A2 2.10975 -0.00078 0.00000 -0.00363 -0.00363 2.10612 A3 2.07467 -0.00059 0.00000 -0.00242 -0.00242 2.07226 A4 2.10207 -0.00016 0.00000 -0.00157 -0.00156 2.10051 A5 2.10365 -0.00075 0.00000 -0.00434 -0.00434 2.09931 A6 2.07747 0.00091 0.00000 0.00590 0.00590 2.08337 A7 2.10207 -0.00016 0.00000 -0.00157 -0.00157 2.10051 A8 2.07747 0.00091 0.00000 0.00591 0.00591 2.08337 A9 2.10365 -0.00075 0.00000 -0.00434 -0.00434 2.09931 A10 2.09882 0.00135 0.00000 0.00599 0.00598 2.10480 A11 2.10975 -0.00078 0.00000 -0.00364 -0.00364 2.10612 A12 2.07461 -0.00057 0.00000 -0.00235 -0.00234 2.07227 A13 2.11857 0.00239 0.00000 0.00887 0.00887 2.12744 A14 2.08235 -0.00121 0.00000 -0.00448 -0.00449 2.07787 A15 2.08227 -0.00118 0.00000 -0.00438 -0.00439 2.07788 A16 2.09880 0.00136 0.00000 0.00601 0.00601 2.10481 A17 2.10958 -0.00076 0.00000 -0.00348 -0.00348 2.10610 A18 2.07480 -0.00060 0.00000 -0.00253 -0.00253 2.07228 A19 2.10207 -0.00016 0.00000 -0.00157 -0.00156 2.10051 A20 2.10365 -0.00075 0.00000 -0.00434 -0.00435 2.09930 A21 2.07747 0.00091 0.00000 0.00591 0.00591 2.08337 A22 2.10207 -0.00016 0.00000 -0.00158 -0.00157 2.10050 A23 2.07747 0.00092 0.00000 0.00592 0.00592 2.08338 A24 2.10364 -0.00075 0.00000 -0.00434 -0.00434 2.09930 A25 2.09885 0.00135 0.00000 0.00596 0.00596 2.10481 A26 2.07459 -0.00057 0.00000 -0.00234 -0.00234 2.07224 A27 2.10975 -0.00078 0.00000 -0.00362 -0.00362 2.10613 A28 2.08229 -0.00119 0.00000 -0.00441 -0.00441 2.07788 A29 2.11858 0.00239 0.00000 0.00886 0.00886 2.12745 A30 2.08231 -0.00120 0.00000 -0.00445 -0.00445 2.07786 D1 0.00052 -0.00002 0.00000 -0.00067 -0.00068 -0.00015 D2 -3.14055 -0.00003 0.00000 -0.00114 -0.00114 3.14150 D3 3.14107 0.00001 0.00000 0.00051 0.00051 3.14158 D4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D5 3.14099 0.00001 0.00000 0.00045 0.00045 3.14143 D6 -0.00052 0.00002 0.00000 0.00077 0.00077 0.00024 D7 0.00042 -0.00002 0.00000 -0.00071 -0.00071 -0.00029 D8 -3.14109 -0.00001 0.00000 -0.00039 -0.00039 -3.14148 D9 0.00052 -0.00001 0.00000 -0.00036 -0.00036 0.00016 D10 -3.14107 -0.00002 0.00000 -0.00061 -0.00061 3.14151 D11 -3.14158 0.00000 0.00000 0.00009 0.00010 -3.14149 D12 0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D13 -0.00155 0.00003 0.00000 0.00128 0.00128 -0.00027 D14 -3.14107 -0.00001 0.00000 -0.00046 -0.00046 -3.14153 D15 3.14004 0.00004 0.00000 0.00153 0.00153 3.14158 D16 0.00052 0.00000 0.00000 -0.00021 -0.00021 0.00032 D17 0.00153 -0.00003 0.00000 -0.00117 -0.00117 0.00036 D18 -3.14056 -0.00002 0.00000 -0.00095 -0.00095 -3.14151 D19 3.14109 0.00001 0.00000 0.00053 0.00054 -3.14156 D20 -0.00100 0.00002 0.00000 0.00076 0.00076 -0.00024 D21 -3.14129 0.00000 0.00000 -0.00008 -0.00008 -3.14137 D22 0.00081 0.00000 0.00000 -0.00021 -0.00021 0.00060 D23 0.00022 -0.00001 0.00000 -0.00040 -0.00040 -0.00018 D24 -3.14087 -0.00001 0.00000 -0.00053 -0.00053 -3.14139 D25 -0.00049 0.00000 0.00000 0.00015 0.00015 -0.00034 D26 3.14159 0.00000 0.00000 -0.00008 -0.00007 3.14152 D27 3.14118 0.00001 0.00000 0.00046 0.00046 -3.14154 D28 0.00008 0.00000 0.00000 0.00024 0.00024 0.00032 D29 0.00083 -0.00001 0.00000 -0.00051 -0.00051 0.00031 D30 -3.14076 -0.00002 0.00000 -0.00066 -0.00066 -3.14142 D31 -3.14086 -0.00001 0.00000 -0.00053 -0.00053 -3.14139 D32 0.00073 -0.00002 0.00000 -0.00067 -0.00067 0.00006 D33 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14148 D34 -0.00061 0.00001 0.00000 0.00022 0.00022 -0.00039 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 3.14108 0.00001 0.00000 0.00023 0.00023 3.14132 D37 -0.00052 0.00001 0.00000 0.00035 0.00035 -0.00017 D38 -3.14107 -0.00001 0.00000 -0.00047 -0.00047 -3.14154 D39 3.14107 0.00001 0.00000 0.00050 0.00050 3.14157 D40 0.00052 -0.00001 0.00000 -0.00033 -0.00033 0.00020 D41 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00010 D42 3.14107 0.00001 0.00000 0.00024 0.00024 3.14131 D43 3.14052 0.00003 0.00000 0.00095 0.00095 3.14147 D44 -0.00159 0.00003 0.00000 0.00108 0.00108 -0.00051 Item Value Threshold Converged? Maximum Force 0.012015 0.000450 NO RMS Force 0.003150 0.000300 NO Maximum Displacement 0.023385 0.001800 NO RMS Displacement 0.006861 0.001200 NO Predicted change in Energy=-1.257977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000953 -0.000529 0.000470 2 6 0 -0.003120 0.000055 1.374786 3 6 0 1.215568 0.000087 2.090952 4 6 0 2.415133 -0.000272 1.420288 5 6 0 1.221313 -0.000923 -0.719676 6 1 0 -0.931307 -0.000573 -0.553303 7 1 0 -0.937957 0.000439 1.918680 8 1 0 1.195327 0.000631 3.172308 9 6 0 3.671738 -0.001491 -0.718101 10 6 0 3.673903 -0.002334 -2.092408 11 6 0 2.455202 -0.002347 -2.808580 12 6 0 1.255656 -0.001719 -2.137917 13 6 0 2.449472 -0.001006 0.002060 14 1 0 3.351649 -0.000311 1.963589 15 1 0 4.602109 -0.001288 -0.164353 16 1 0 4.608747 -0.002860 -2.636298 17 1 0 2.475432 -0.003067 -3.889936 18 1 0 0.319131 -0.001464 -2.681195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374317 0.000000 3 C 2.418686 1.413540 0.000000 4 C 2.802383 2.418681 1.374316 0.000000 5 C 1.418642 2.426109 2.810634 2.450439 0.000000 6 H 1.082693 2.139873 3.406048 3.885064 2.159040 7 H 2.134832 1.081546 2.160405 3.389927 3.409306 8 H 3.389932 2.160408 1.081545 2.134830 3.892070 9 C 3.742326 4.229038 3.731428 2.480275 2.450426 10 C 4.229031 5.053903 4.852207 3.731426 2.810621 11 C 3.731416 4.852206 5.053921 4.229058 2.426109 12 C 2.480275 3.731434 4.229059 3.742354 1.418657 13 C 2.450426 2.810621 2.426106 1.418644 1.424527 14 H 3.885071 3.406048 2.139874 1.082700 3.426112 15 H 4.606012 4.855624 4.068791 2.700732 3.426100 16 H 5.310545 6.112129 5.818983 4.611707 3.892063 17 H 4.611697 5.818980 6.112143 5.310567 3.409306 18 H 2.700700 4.068762 4.855614 4.606016 2.159048 6 7 8 9 10 6 H 0.000000 7 H 2.471993 0.000000 8 H 4.289843 2.474365 0.000000 9 C 4.605995 5.310547 4.611713 0.000000 10 C 4.855595 6.112126 5.818985 1.374309 0.000000 11 C 4.068749 5.818980 6.112145 2.418690 1.413553 12 C 2.700705 4.611716 5.310568 2.802380 2.418675 13 C 3.426091 3.892058 3.409305 1.418649 2.426113 14 H 4.967742 4.289841 2.471988 2.700726 4.068780 15 H 5.547069 5.918730 4.768593 1.082694 2.139851 16 H 5.918705 7.177309 6.737311 2.134823 1.081550 17 H 4.768542 6.737304 7.177323 3.389939 2.160426 18 H 2.468100 4.768555 5.918717 3.885063 3.406048 11 12 13 14 15 11 C 0.000000 12 C 1.374301 0.000000 13 C 2.810646 2.450448 0.000000 14 H 4.855638 4.606033 2.159056 0.000000 15 H 3.406045 3.885061 2.159059 2.468155 0.000000 16 H 2.160425 3.389927 3.409311 4.768571 2.471954 17 H 1.081546 2.134813 3.892083 5.918743 4.289840 18 H 2.139867 1.082696 3.426107 5.547088 4.967735 16 17 18 16 H 0.000000 17 H 2.474397 0.000000 18 H 4.289851 2.471982 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 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 -1.240121 -1.401194 0.000015 2 6 0 -2.426097 -0.706782 0.000059 3 6 0 -2.426112 0.706759 0.000108 4 6 0 -1.240148 1.401189 -0.000082 5 6 0 0.000006 -0.712260 -0.000168 6 1 0 -1.234033 -2.483869 -0.000006 7 1 0 -3.368645 -1.237202 0.000113 8 1 0 -3.368668 1.237163 0.000063 9 6 0 1.240127 1.401194 -0.000094 10 6 0 2.426095 0.706783 0.000121 11 6 0 2.426109 -0.706770 0.000053 12 6 0 1.240154 -1.401186 -0.000026 13 6 0 -0.000012 0.712267 -0.000003 14 1 0 -1.234085 2.483872 0.000016 15 1 0 1.234070 2.483870 -0.000231 16 1 0 3.368643 1.237212 0.000209 17 1 0 3.368659 -1.237185 0.000274 18 1 0 1.234066 -2.483865 -0.000341 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1305388 1.2379642 0.8871449 Standard basis: 4-31G** (6D, 7F) There are 190 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 190 basis functions, 316 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4576042324 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -382.982067430 A.U. after 15 cycles Convg = 0.8542D-09 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Disk-based method using ON**2 memory for 24 occupieds at a time. Estimated scratch disk usage= 318834902 words. Actual scratch disk usage= 270402262 words. JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6666429163D-01 E2= -0.1735725765D+00 alpha-beta T2 = 0.3435939339D+00 E2= -0.9664302448D+00 beta-beta T2 = 0.6666429163D-01 E2= -0.1735725765D+00 ANorm= 0.1215287010D+01 E2 = -0.1313575398D+01 EUMP2 = -0.38429564282814D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=1.01D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.99D-04 Max=1.67D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.34D-04 Max=1.01D-02 LinEq1: Iter= 3 NonCon= 1 RMS=9.97D-05 Max=4.92D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.88D-05 Max=1.41D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=2.19D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-06 Max=7.85D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.53D-07 Max=9.94D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.11D-08 Max=1.29D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=2.17D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-09 Max=3.89D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.31D-10 Max=6.47D-09 LinEq1: Iter= 12 NonCon= 1 RMS=6.53D-11 Max=2.24D-09 LinEq1: Iter= 13 NonCon= 1 RMS=2.70D-11 Max=1.04D-09 LinEq1: Iter= 14 NonCon= 0 RMS=1.35D-11 Max=3.90D-10 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.002150439 0.000004403 -0.001170715 2 6 0.001500282 0.000002160 0.001546011 3 6 -0.002081326 0.000013254 -0.000559803 4 6 -0.000020306 -0.000013862 -0.002447766 5 6 -0.004094672 -0.000013596 -0.002411339 6 1 -0.000636786 0.000000764 -0.000027222 7 1 -0.000563496 -0.000003178 -0.000230624 8 1 0.000475233 -0.000003754 0.000380367 9 6 -0.002150480 0.000000882 0.001175591 10 6 -0.001503869 0.000001892 -0.001555942 11 6 0.002095707 -0.000011767 0.000557351 12 6 0.000011195 0.000018749 0.002463608 13 6 0.004098874 0.000009608 0.002403093 14 1 0.000329954 0.000003876 0.000538986 15 1 0.000634789 -0.000006765 0.000029552 16 1 0.000560031 0.000002917 0.000231102 17 1 -0.000473686 0.000006650 -0.000380038 18 1 -0.000331883 -0.000012233 -0.000542211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098874 RMS 0.001298027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002676042 RMS 0.000538226 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.26D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 8.39D-02 DXNew= 5.0454D-01 2.5164D-01 Trust test= 1.04D+00 RLast= 8.39D-02 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01837 0.01859 0.01863 0.02022 0.02042 Eigenvalues --- 0.02067 0.02087 0.02164 0.02165 0.02197 Eigenvalues --- 0.02197 0.02232 0.02270 0.02335 0.02355 Eigenvalues --- 0.15614 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.22000 0.22000 Eigenvalues --- 0.22334 0.22456 0.24277 0.24711 0.34119 Eigenvalues --- 0.34151 0.34151 0.34160 0.34252 0.34252 Eigenvalues --- 0.34261 0.34863 0.38196 0.39791 0.40242 Eigenvalues --- 0.41194 0.42192 0.42746 0.44134 0.49169 Eigenvalues --- 0.49403 0.49797 0.506611000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.77725039D-05 EMin= 1.83674195D-02 Quartic linear search produced a step of 0.03778. Iteration 1 RMS(Cart)= 0.00157223 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59708 0.00074 0.00042 0.00136 0.00178 2.59887 R2 2.68084 -0.00150 -0.00018 -0.00358 -0.00376 2.67708 R3 2.04599 0.00056 -0.00094 0.00190 0.00096 2.04695 R4 2.67120 -0.00114 -0.00008 -0.00283 -0.00291 2.66830 R5 2.04383 0.00037 -0.00095 0.00132 0.00037 2.04419 R6 2.59708 0.00074 0.00042 0.00136 0.00179 2.59887 R7 2.04382 0.00037 -0.00095 0.00132 0.00037 2.04419 R8 2.68085 -0.00150 -0.00017 -0.00359 -0.00376 2.67709 R9 2.04601 0.00056 -0.00093 0.00188 0.00095 2.04696 R10 2.68087 -0.00151 -0.00018 -0.00361 -0.00379 2.67709 R11 2.69197 0.00268 0.00104 0.00634 0.00738 2.69935 R12 2.59707 0.00074 0.00042 0.00137 0.00179 2.59886 R13 2.68086 -0.00150 -0.00018 -0.00359 -0.00377 2.67708 R14 2.04599 0.00056 -0.00094 0.00190 0.00096 2.04695 R15 2.67123 -0.00114 -0.00007 -0.00285 -0.00293 2.66830 R16 2.04383 0.00037 -0.00095 0.00131 0.00036 2.04420 R17 2.59705 0.00075 0.00042 0.00139 0.00181 2.59886 R18 2.04382 0.00037 -0.00095 0.00132 0.00037 2.04419 R19 2.04600 0.00056 -0.00094 0.00189 0.00096 2.04695 A1 2.10481 0.00024 0.00023 0.00111 0.00134 2.10615 A2 2.10612 -0.00043 -0.00014 -0.00256 -0.00269 2.10343 A3 2.07226 0.00019 -0.00009 0.00144 0.00135 2.07361 A4 2.10051 0.00005 -0.00006 -0.00010 -0.00016 2.10035 A5 2.09931 -0.00052 -0.00016 -0.00310 -0.00326 2.09604 A6 2.08337 0.00047 0.00022 0.00320 0.00343 2.08679 A7 2.10051 0.00005 -0.00006 -0.00010 -0.00016 2.10035 A8 2.08337 0.00047 0.00022 0.00320 0.00342 2.08679 A9 2.09931 -0.00052 -0.00016 -0.00310 -0.00326 2.09604 A10 2.10480 0.00025 0.00023 0.00112 0.00135 2.10615 A11 2.10612 -0.00043 -0.00014 -0.00255 -0.00269 2.10343 A12 2.07227 0.00018 -0.00009 0.00143 0.00134 2.07361 A13 2.12744 0.00059 0.00034 0.00203 0.00237 2.12981 A14 2.07787 -0.00029 -0.00017 -0.00101 -0.00118 2.07669 A15 2.07788 -0.00030 -0.00017 -0.00102 -0.00119 2.07669 A16 2.10481 0.00024 0.00023 0.00111 0.00134 2.10615 A17 2.10610 -0.00043 -0.00013 -0.00254 -0.00267 2.10343 A18 2.07228 0.00018 -0.00010 0.00143 0.00133 2.07361 A19 2.10051 0.00005 -0.00006 -0.00010 -0.00016 2.10035 A20 2.09930 -0.00052 -0.00016 -0.00309 -0.00325 2.09604 A21 2.08337 0.00047 0.00022 0.00319 0.00342 2.08679 A22 2.10050 0.00005 -0.00006 -0.00010 -0.00015 2.10035 A23 2.08338 0.00047 0.00022 0.00319 0.00341 2.08679 A24 2.09930 -0.00052 -0.00016 -0.00309 -0.00325 2.09605 A25 2.10481 0.00024 0.00023 0.00112 0.00134 2.10615 A26 2.07224 0.00019 -0.00009 0.00144 0.00135 2.07360 A27 2.10613 -0.00043 -0.00014 -0.00256 -0.00269 2.10344 A28 2.07788 -0.00030 -0.00017 -0.00102 -0.00119 2.07669 A29 2.12745 0.00059 0.00033 0.00203 0.00236 2.12981 A30 2.07786 -0.00029 -0.00017 -0.00100 -0.00117 2.07669 D1 -0.00015 0.00000 -0.00003 0.00004 0.00001 -0.00014 D2 3.14150 0.00000 -0.00004 0.00011 0.00006 3.14157 D3 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D4 0.00004 0.00000 0.00000 0.00007 0.00007 0.00011 D5 3.14143 0.00000 0.00002 0.00007 0.00008 3.14152 D6 0.00024 0.00000 0.00003 -0.00006 -0.00003 0.00021 D7 -0.00029 0.00000 -0.00003 0.00010 0.00008 -0.00021 D8 -3.14148 0.00000 -0.00001 -0.00002 -0.00004 -3.14152 D9 0.00016 0.00000 -0.00001 -0.00006 -0.00008 0.00009 D10 3.14151 0.00000 -0.00002 0.00010 0.00007 3.14158 D11 -3.14149 0.00000 0.00000 -0.00013 -0.00013 3.14157 D12 -0.00014 0.00000 -0.00001 0.00003 0.00002 -0.00012 D13 -0.00027 0.00000 0.00005 0.00010 0.00015 -0.00011 D14 -3.14153 0.00000 -0.00002 -0.00002 -0.00003 -3.14156 D15 3.14158 0.00000 0.00006 -0.00006 0.00000 3.14158 D16 0.00032 0.00000 -0.00001 -0.00018 -0.00019 0.00013 D17 0.00036 0.00000 -0.00004 -0.00012 -0.00017 0.00019 D18 -3.14151 0.00000 -0.00004 -0.00006 -0.00010 3.14157 D19 -3.14156 0.00000 0.00002 0.00000 0.00002 -3.14155 D20 -0.00024 0.00000 0.00003 0.00005 0.00008 -0.00016 D21 -3.14137 0.00000 0.00000 -0.00014 -0.00014 -3.14151 D22 0.00060 -0.00001 -0.00001 -0.00031 -0.00032 0.00028 D23 -0.00018 0.00000 -0.00002 -0.00001 -0.00003 -0.00021 D24 -3.14139 0.00000 -0.00002 -0.00019 -0.00021 3.14158 D25 -0.00034 0.00000 0.00001 0.00010 0.00010 -0.00024 D26 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D27 -3.14154 0.00000 0.00002 -0.00002 -0.00001 -3.14155 D28 0.00032 0.00000 0.00001 -0.00008 -0.00007 0.00024 D29 0.00031 0.00000 -0.00002 -0.00016 -0.00018 0.00014 D30 -3.14142 0.00000 -0.00002 -0.00011 -0.00013 -3.14156 D31 -3.14139 0.00000 -0.00002 -0.00016 -0.00018 -3.14157 D32 0.00006 0.00000 -0.00003 -0.00011 -0.00013 -0.00007 D33 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D34 -0.00039 0.00000 0.00001 0.00017 0.00017 -0.00021 D35 0.00000 0.00000 0.00000 0.00011 0.00011 0.00010 D36 3.14132 0.00000 0.00001 0.00017 0.00017 3.14149 D37 -0.00017 0.00000 0.00001 0.00006 0.00008 -0.00010 D38 -3.14154 0.00000 -0.00002 -0.00001 -0.00003 -3.14157 D39 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D40 0.00020 0.00000 -0.00001 -0.00006 -0.00007 0.00012 D41 0.00010 0.00000 0.00000 0.00002 0.00003 0.00013 D42 3.14131 0.00000 0.00001 0.00020 0.00021 3.14153 D43 3.14147 0.00000 0.00004 0.00010 0.00013 -3.14158 D44 -0.00051 0.00001 0.00004 0.00028 0.00032 -0.00019 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.005745 0.001800 NO RMS Displacement 0.001573 0.001200 NO Predicted change in Energy=-4.076211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000073 -0.000528 -0.000084 2 6 0 -0.002457 0.000127 1.375174 3 6 0 1.214908 0.000173 2.090554 4 6 0 2.415189 -0.000334 1.419236 5 6 0 1.219626 -0.000997 -0.720666 6 1 0 -0.932266 -0.000562 -0.551755 7 1 0 -0.939317 0.000507 1.915964 8 1 0 1.198367 0.000702 3.172168 9 6 0 3.670856 -0.001561 -0.717544 10 6 0 3.673240 -0.002259 -2.092800 11 6 0 2.455871 -0.002305 -2.808182 12 6 0 1.255595 -0.001765 -2.136863 13 6 0 2.451159 -0.001047 0.003041 14 1 0 3.350766 -0.000330 1.965154 15 1 0 4.603050 -0.001499 -0.165873 16 1 0 4.610102 -0.002682 -2.633591 17 1 0 2.472413 -0.002879 -3.889796 18 1 0 0.320014 -0.001736 -2.682769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375260 0.000000 3 C 2.418046 1.412001 0.000000 4 C 2.801421 2.418048 1.375261 0.000000 5 C 1.416652 2.426115 2.811224 2.451235 0.000000 6 H 1.083202 2.139533 3.404726 3.884619 2.158511 7 H 2.133875 1.081740 2.161289 3.391085 3.407764 8 H 3.391083 2.161288 1.081740 2.133876 3.892892 9 C 3.740383 4.227612 3.730563 2.478413 2.451232 10 C 4.227610 5.053474 4.852201 3.730562 2.811223 11 C 3.730560 4.852201 5.053476 4.227615 2.426114 12 C 2.478412 3.730563 4.227613 3.740388 1.416654 13 C 2.451234 2.811225 2.426115 1.416652 1.428434 14 H 3.884621 3.404729 2.139536 1.083203 3.428613 15 H 4.606107 4.856493 4.070746 2.701723 3.428608 16 H 5.309338 6.111130 5.817637 4.609019 3.892893 17 H 4.609018 5.817637 6.111130 5.309341 3.407765 18 H 2.701714 4.070736 4.856486 4.606106 2.158507 6 7 8 9 10 6 H 0.000000 7 H 2.467730 0.000000 8 H 4.290362 2.479464 0.000000 9 C 4.606107 5.309338 4.609020 0.000000 10 C 4.856491 6.111128 5.817636 1.375258 0.000000 11 C 4.070742 5.817635 6.111130 2.418048 1.412005 12 C 2.701722 4.609018 5.309339 2.801419 2.418046 13 C 3.428610 3.892892 3.407764 1.416652 2.426114 14 H 4.967816 4.290365 2.467733 2.701727 4.070747 15 H 5.548750 5.920463 4.768059 1.083202 2.139531 16 H 5.920463 7.175968 6.734002 2.133875 1.081742 17 H 4.768056 6.734001 7.175969 3.391083 2.161291 18 H 2.471726 4.768047 5.920456 3.884617 3.404730 11 12 13 14 15 11 C 0.000000 12 C 1.375258 0.000000 13 C 2.811227 2.451236 0.000000 14 H 4.856499 4.606113 2.158514 0.000000 15 H 3.404728 3.884617 2.158510 2.471739 0.000000 16 H 2.161294 3.391085 3.407765 4.768059 2.467728 17 H 1.081740 2.133875 3.892895 5.920468 4.290362 18 H 2.139536 1.083201 3.428608 5.548752 4.967812 16 17 18 16 H 0.000000 17 H 2.479468 0.000000 18 H 4.290369 2.467739 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 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 -1.239204 -1.400710 0.000022 2 6 0 -2.426100 -0.706002 -0.000003 3 6 0 -2.426102 0.705999 0.000027 4 6 0 -1.239207 1.400711 -0.000021 5 6 0 0.000001 -0.714216 -0.000092 6 1 0 -1.235866 -2.483907 -0.000005 7 1 0 -3.366999 -1.239735 0.000059 8 1 0 -3.367002 1.239729 -0.000003 9 6 0 1.239206 1.400709 -0.000034 10 6 0 2.426099 0.706002 0.000033 11 6 0 2.426101 -0.706003 0.000003 12 6 0 1.239208 -1.400710 0.000019 13 6 0 -0.000001 0.714219 0.000035 14 1 0 -1.235871 2.483909 0.000031 15 1 0 1.235868 2.483906 -0.000036 16 1 0 3.367000 1.239736 0.000014 17 1 0 3.367002 -1.239732 0.000078 18 1 0 1.235860 -2.483906 -0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1310036 1.2383843 0.8873979 Standard basis: 4-31G** (6D, 7F) There are 190 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 190 basis functions, 316 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.5063166386 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RHF) = -382.981900688 A.U. after 9 cycles Convg = 0.2267D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Disk-based method using ON**2 memory for 24 occupieds at a time. Estimated scratch disk usage= 319213334 words. Actual scratch disk usage= 270921494 words. JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6672561492D-01 E2= -0.1736455967D+00 alpha-beta T2 = 0.3436906987D+00 E2= -0.9665035949D+00 beta-beta T2 = 0.6672561492D-01 E2= -0.1736455967D+00 ANorm= 0.1215377278D+01 E2 = -0.1313794788D+01 EUMP2 = -0.38429569547654D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=1.01D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.98D-04 Max=1.64D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=1.00D-02 LinEq1: Iter= 3 NonCon= 1 RMS=9.88D-05 Max=4.88D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.87D-05 Max=1.42D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=2.19D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-06 Max=7.79D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.52D-07 Max=9.90D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.11D-08 Max=1.27D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-08 Max=2.17D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.53D-09 Max=3.96D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-10 Max=6.68D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.87D-11 Max=8.81D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 0.000663521 0.000005755 -0.000220773 2 6 0.000571539 -0.000002989 0.000474001 3 6 -0.000691568 0.000003410 -0.000268570 4 6 -0.000130010 -0.000003672 -0.000686899 5 6 -0.001062329 -0.000011536 -0.000624589 6 1 -0.000273720 -0.000000650 -0.000008517 7 1 -0.000280786 0.000000760 -0.000023069 8 1 0.000156890 -0.000001029 0.000234173 9 6 -0.000662764 -0.000002129 0.000222722 10 6 -0.000571942 0.000002712 -0.000477680 11 6 0.000695745 -0.000004502 0.000268647 12 6 0.000128094 0.000008960 0.000689700 13 6 0.001061902 0.000006526 0.000624379 14 1 0.000139581 0.000001298 0.000234390 15 1 0.000273800 -0.000000933 0.000008430 16 1 0.000279375 -0.000000239 0.000023759 17 1 -0.000156971 0.000001439 -0.000234164 18 1 -0.000140357 -0.000003181 -0.000235942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062329 RMS 0.000380672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000671241 RMS 0.000162086 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.26D-05 DEPred=-4.08D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.0454D-01 5.1576D-02 Trust test= 1.29D+00 RLast= 1.72D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01837 0.01859 0.01863 0.02022 0.02041 Eigenvalues --- 0.02067 0.02087 0.02164 0.02164 0.02196 Eigenvalues --- 0.02196 0.02232 0.02270 0.02334 0.02355 Eigenvalues --- 0.13081 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.21501 0.22000 Eigenvalues --- 0.22000 0.22335 0.24273 0.24710 0.33819 Eigenvalues --- 0.34151 0.34151 0.34159 0.34248 0.34252 Eigenvalues --- 0.34252 0.34262 0.37331 0.39788 0.40241 Eigenvalues --- 0.40446 0.41197 0.42746 0.43756 0.49169 Eigenvalues --- 0.49404 0.49648 0.506611000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.22124012D-06. DIIS coeffs: 1.41751 -0.41751 Iteration 1 RMS(Cart)= 0.00093506 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59887 0.00024 0.00074 0.00009 0.00083 2.59970 R2 2.67708 -0.00027 -0.00157 0.00053 -0.00104 2.67604 R3 2.04695 0.00024 0.00040 0.00028 0.00069 2.04764 R4 2.66830 -0.00042 -0.00121 -0.00031 -0.00153 2.66677 R5 2.04419 0.00023 0.00015 0.00047 0.00062 2.04482 R6 2.59887 0.00024 0.00075 0.00009 0.00083 2.59970 R7 2.04419 0.00023 0.00015 0.00047 0.00063 2.04482 R8 2.67709 -0.00027 -0.00157 0.00053 -0.00104 2.67604 R9 2.04696 0.00024 0.00040 0.00028 0.00068 2.04764 R10 2.67709 -0.00027 -0.00158 0.00053 -0.00105 2.67604 R11 2.69935 0.00067 0.00308 -0.00024 0.00284 2.70219 R12 2.59886 0.00024 0.00075 0.00009 0.00084 2.59970 R13 2.67708 -0.00027 -0.00158 0.00053 -0.00104 2.67604 R14 2.04695 0.00024 0.00040 0.00028 0.00069 2.04764 R15 2.66830 -0.00042 -0.00122 -0.00031 -0.00153 2.66677 R16 2.04420 0.00023 0.00015 0.00047 0.00062 2.04482 R17 2.59886 0.00024 0.00076 0.00008 0.00084 2.59970 R18 2.04419 0.00023 0.00015 0.00047 0.00063 2.04482 R19 2.04695 0.00024 0.00040 0.00029 0.00069 2.04764 A1 2.10615 0.00013 0.00056 0.00042 0.00098 2.10712 A2 2.10343 -0.00020 -0.00112 -0.00062 -0.00174 2.10169 A3 2.07361 0.00007 0.00056 0.00020 0.00077 2.07437 A4 2.10035 -0.00001 -0.00007 -0.00016 -0.00022 2.10012 A5 2.09604 -0.00016 -0.00136 -0.00013 -0.00149 2.09455 A6 2.08679 0.00017 0.00143 0.00029 0.00172 2.08851 A7 2.10035 -0.00001 -0.00006 -0.00016 -0.00023 2.10012 A8 2.08679 0.00017 0.00143 0.00029 0.00172 2.08851 A9 2.09604 -0.00016 -0.00136 -0.00013 -0.00149 2.09455 A10 2.10615 0.00014 0.00056 0.00042 0.00098 2.10712 A11 2.10343 -0.00020 -0.00112 -0.00062 -0.00174 2.10169 A12 2.07361 0.00007 0.00056 0.00021 0.00077 2.07437 A13 2.12981 0.00026 0.00099 0.00052 0.00151 2.13131 A14 2.07669 -0.00013 -0.00049 -0.00026 -0.00075 2.07594 A15 2.07669 -0.00013 -0.00050 -0.00026 -0.00075 2.07594 A16 2.10615 0.00013 0.00056 0.00042 0.00097 2.10712 A17 2.10343 -0.00020 -0.00111 -0.00063 -0.00174 2.10169 A18 2.07361 0.00007 0.00056 0.00021 0.00077 2.07437 A19 2.10035 -0.00001 -0.00007 -0.00016 -0.00023 2.10012 A20 2.09604 -0.00016 -0.00136 -0.00013 -0.00149 2.09455 A21 2.08679 0.00017 0.00143 0.00029 0.00171 2.08851 A22 2.10035 0.00000 -0.00006 -0.00016 -0.00022 2.10012 A23 2.08679 0.00017 0.00142 0.00029 0.00172 2.08851 A24 2.09605 -0.00016 -0.00136 -0.00013 -0.00149 2.09455 A25 2.10615 0.00014 0.00056 0.00042 0.00098 2.10712 A26 2.07360 0.00007 0.00057 0.00021 0.00078 2.07437 A27 2.10344 -0.00020 -0.00113 -0.00063 -0.00175 2.10169 A28 2.07669 -0.00013 -0.00050 -0.00026 -0.00075 2.07594 A29 2.12981 0.00026 0.00099 0.00051 0.00150 2.13131 A30 2.07669 -0.00013 -0.00049 -0.00026 -0.00075 2.07594 D1 -0.00014 0.00000 0.00001 0.00006 0.00006 -0.00008 D2 3.14157 0.00000 0.00003 -0.00002 0.00001 3.14158 D3 -3.14159 0.00000 0.00001 0.00001 0.00001 -3.14157 D4 0.00011 0.00000 0.00003 -0.00007 -0.00004 0.00008 D5 3.14152 0.00000 0.00004 0.00002 0.00006 3.14157 D6 0.00021 0.00000 -0.00001 -0.00008 -0.00010 0.00012 D7 -0.00021 0.00000 0.00003 0.00007 0.00010 -0.00011 D8 -3.14152 0.00000 -0.00002 -0.00004 -0.00005 -3.14157 D9 0.00009 0.00000 -0.00003 0.00000 -0.00003 0.00005 D10 3.14158 0.00000 0.00003 -0.00003 0.00000 3.14158 D11 3.14157 0.00000 -0.00005 0.00007 0.00002 3.14158 D12 -0.00012 0.00000 0.00001 0.00004 0.00005 -0.00007 D13 -0.00011 0.00000 0.00006 -0.00002 0.00004 -0.00007 D14 -3.14156 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D16 0.00013 0.00000 -0.00008 0.00001 -0.00007 0.00006 D17 0.00019 0.00000 -0.00007 -0.00001 -0.00008 0.00011 D18 3.14157 0.00000 -0.00004 0.00003 -0.00001 3.14156 D19 -3.14155 0.00000 0.00001 -0.00001 0.00000 -3.14155 D20 -0.00016 0.00000 0.00004 0.00003 0.00006 -0.00010 D21 -3.14151 0.00000 -0.00006 -0.00001 -0.00007 -3.14157 D22 0.00028 0.00000 -0.00013 -0.00005 -0.00018 0.00009 D23 -0.00021 0.00000 -0.00001 0.00010 0.00009 -0.00012 D24 3.14158 0.00000 -0.00009 0.00006 -0.00003 3.14155 D25 -0.00024 0.00000 0.00004 0.00006 0.00010 -0.00013 D26 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14159 D27 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D28 0.00024 0.00000 -0.00003 -0.00008 -0.00011 0.00013 D29 0.00014 0.00000 -0.00007 0.00000 -0.00007 0.00007 D30 -3.14156 0.00000 -0.00006 0.00003 -0.00003 -3.14159 D31 -3.14157 0.00000 -0.00007 0.00003 -0.00004 3.14158 D32 -0.00007 0.00000 -0.00006 0.00005 -0.00001 -0.00008 D33 3.14159 0.00000 0.00004 -0.00001 0.00003 -3.14157 D34 -0.00021 0.00000 0.00007 0.00003 0.00010 -0.00011 D35 0.00010 0.00000 0.00004 -0.00003 0.00001 0.00011 D36 3.14149 0.00000 0.00007 0.00001 0.00008 3.14157 D37 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00005 D38 -3.14157 0.00000 -0.00001 0.00000 -0.00002 -3.14159 D39 -3.14159 0.00000 0.00001 -0.00001 0.00001 -3.14158 D40 0.00012 0.00000 -0.00003 -0.00002 -0.00005 0.00007 D41 0.00013 0.00000 0.00001 -0.00006 -0.00005 0.00008 D42 3.14153 0.00000 0.00009 -0.00002 0.00007 -3.14159 D43 -3.14158 0.00000 0.00006 -0.00005 0.00001 -3.14158 D44 -0.00019 0.00000 0.00013 -0.00001 0.00013 -0.00006 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.002814 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-5.896937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000296 -0.000527 0.000172 2 6 0 -0.002398 0.000131 1.375871 3 6 0 1.214272 0.000188 2.090842 4 6 0 2.414785 -0.000351 1.419037 5 6 0 1.218977 -0.001062 -0.721047 6 1 0 -0.933047 -0.000555 -0.550267 7 1 0 -0.940471 0.000550 1.915219 8 1 0 1.199584 0.000717 3.172813 9 6 0 3.670487 -0.001587 -0.717798 10 6 0 3.673180 -0.002235 -2.093498 11 6 0 2.456511 -0.002293 -2.808468 12 6 0 1.255997 -0.001765 -2.136662 13 6 0 2.451806 -0.001055 0.003420 14 1 0 3.349843 -0.000308 1.966556 15 1 0 4.603828 -0.001557 -0.167357 16 1 0 4.611252 -0.002643 -2.632846 17 1 0 2.471200 -0.002812 -3.890439 18 1 0 0.320939 -0.001809 -2.684182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375702 0.000000 3 C 2.417569 1.411194 0.000000 4 C 2.800524 2.417568 1.375702 0.000000 5 C 1.416100 2.426690 2.811893 2.451512 0.000000 6 H 1.083564 2.139186 3.403885 3.884087 2.158790 7 H 2.133646 1.082071 2.161888 3.391746 3.407802 8 H 3.391746 2.161888 1.082071 2.133646 3.893908 9 C 3.739757 4.227710 3.731147 2.478478 2.451512 10 C 4.227710 5.054345 4.853343 3.731147 2.811892 11 C 3.731147 4.853343 5.054345 4.227711 2.426689 12 C 2.478477 3.731147 4.227711 3.739758 1.416100 13 C 2.451512 2.811893 2.426690 1.416101 1.429937 14 H 3.884087 3.403885 2.139185 1.083564 3.429840 15 H 4.606580 4.857867 4.072906 2.703434 3.429838 16 H 5.309775 6.111922 5.818309 4.608929 3.893907 17 H 4.608929 5.818309 6.111923 5.309776 3.407802 18 H 2.703436 4.072908 4.857870 4.606582 2.158790 6 7 8 9 10 6 H 0.000000 7 H 2.465497 0.000000 8 H 4.290622 2.482213 0.000000 9 C 4.606581 5.309775 4.608928 0.000000 10 C 4.857869 6.111922 5.818308 1.375702 0.000000 11 C 4.072908 5.818308 6.111923 2.417569 1.411193 12 C 2.703436 4.608928 5.309776 2.800524 2.417568 13 C 3.429839 3.893908 3.407802 1.416100 2.426689 14 H 4.967650 4.290621 2.465496 2.703437 4.072909 15 H 5.550100 5.922532 4.769237 1.083564 2.139187 16 H 5.922533 7.176805 6.733882 2.133647 1.082071 17 H 4.769240 6.733882 7.176806 3.391746 2.161887 18 H 2.475091 4.769239 5.922534 3.884087 3.403885 11 12 13 14 15 11 C 0.000000 12 C 1.375702 0.000000 13 C 2.811893 2.451512 0.000000 14 H 4.857870 4.606582 2.158790 0.000000 15 H 3.403886 3.884087 2.158788 2.475089 0.000000 16 H 2.161887 3.391745 3.407802 4.769241 2.465500 17 H 1.082071 2.133647 3.893908 5.922534 4.290623 18 H 2.139186 1.083564 3.429839 5.550102 4.967650 16 17 18 16 H 0.000000 17 H 2.482210 0.000000 18 H 4.290621 2.465498 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 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 1.239238 -1.400262 -0.000015 2 6 0 2.426671 -0.705597 0.000012 3 6 0 2.426672 0.705596 -0.000006 4 6 0 1.239239 1.400262 0.000010 5 6 0 -0.000001 -0.714968 0.000032 6 1 0 1.237545 -2.483825 0.000015 7 1 0 3.366940 -1.241107 -0.000010 8 1 0 3.366941 1.241106 0.000024 9 6 0 -1.239238 1.400262 0.000012 10 6 0 -2.426671 0.705597 -0.000005 11 6 0 -2.426672 -0.705596 0.000011 12 6 0 -1.239239 -1.400262 -0.000016 13 6 0 0.000000 0.714968 -0.000038 14 1 0 1.237547 2.483825 -0.000004 15 1 0 -1.237542 2.483825 -0.000017 16 1 0 -3.366941 1.241106 0.000027 17 1 0 -3.366942 -1.241104 -0.000009 18 1 0 -1.237546 -2.483825 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1319704 1.2379233 0.8872388 Standard basis: 4-31G** (6D, 7F) There are 190 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 190 basis functions, 316 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4818732187 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RHF) = -382.981796566 A.U. after 13 cycles Convg = 0.4012D-08 -V/T = 2.0076 ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 11 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Disk-based method using ON**2 memory for 24 occupieds at a time. Estimated scratch disk usage= 319213334 words. Actual scratch disk usage= 270921494 words. JobTyp=1 Pass 1: I= 11 to 34 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6675436578D-01 E2= -0.1736732770D+00 alpha-beta T2 = 0.3437744037D+00 E2= -0.9665582151D+00 beta-beta T2 = 0.6675436578D-01 E2= -0.1736732770D+00 ANorm= 0.1215435369D+01 E2 = -0.1313904769D+01 EUMP2 = -0.38429570133482D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=1.01D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.98D-04 Max=1.63D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.31D-04 Max=9.97D-03 LinEq1: Iter= 3 NonCon= 1 RMS=9.85D-05 Max=4.86D-03 LinEq1: Iter= 4 NonCon= 1 RMS=3.86D-05 Max=1.42D-03 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=2.19D-04 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-06 Max=7.77D-05 LinEq1: Iter= 7 NonCon= 1 RMS=5.52D-07 Max=9.90D-06 LinEq1: Iter= 8 NonCon= 1 RMS=8.10D-08 Max=1.26D-06 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-08 Max=2.16D-07 LinEq1: Iter= 10 NonCon= 1 RMS=2.53D-09 Max=4.01D-08 LinEq1: Iter= 11 NonCon= 1 RMS=3.17D-10 Max=6.73D-09 LinEq1: Iter= 12 NonCon= 0 RMS=4.77D-11 Max=8.95D-10 Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.000006663 0.000003437 -0.000005229 2 6 -0.000009845 -0.000002273 -0.000027115 3 6 0.000028247 0.000001815 -0.000004448 4 6 0.000008166 -0.000002077 0.000002856 5 6 0.000043594 -0.000005086 0.000025876 6 1 -0.000009571 -0.000000907 0.000001902 7 1 -0.000003421 0.000000527 -0.000021860 8 1 0.000020703 -0.000000520 -0.000007743 9 6 0.000006707 -0.000003157 0.000005437 10 6 0.000010005 0.000002276 0.000027139 11 6 -0.000028409 -0.000001782 0.000004642 12 6 -0.000007908 0.000002420 -0.000003445 13 6 -0.000043954 0.000004831 -0.000025444 14 1 0.000002971 0.000000182 0.000009212 15 1 0.000009682 0.000000852 -0.000002195 16 1 0.000003523 -0.000000681 0.000021952 17 1 -0.000020898 0.000000313 0.000007690 18 1 -0.000002928 -0.000000170 -0.000009227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043954 RMS 0.000014408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036884 RMS 0.000013509 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.86D-06 DEPred=-5.90D-06 R= 9.93D-01 SS= 1.41D+00 RLast= 8.34D-03 DXNew= 5.0454D-01 2.5016D-02 Trust test= 9.93D-01 RLast= 8.34D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01837 0.01859 0.01863 0.02022 0.02041 Eigenvalues --- 0.02067 0.02087 0.02163 0.02164 0.02195 Eigenvalues --- 0.02195 0.02232 0.02270 0.02334 0.02355 Eigenvalues --- 0.12483 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.22000 0.22000 Eigenvalues --- 0.22247 0.22335 0.24272 0.24709 0.33881 Eigenvalues --- 0.34151 0.34151 0.34159 0.34252 0.34252 Eigenvalues --- 0.34261 0.34489 0.36099 0.39785 0.40240 Eigenvalues --- 0.40297 0.41199 0.42745 0.43613 0.49169 Eigenvalues --- 0.49404 0.50049 0.506621000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.13348952D-08. DIIS coeffs: 0.92287 0.11175 -0.03462 Iteration 1 RMS(Cart)= 0.00009206 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59970 -0.00003 0.00000 -0.00005 -0.00005 2.59965 R2 2.67604 -0.00002 -0.00005 0.00001 -0.00004 2.67600 R3 2.04764 0.00001 -0.00002 0.00004 0.00002 2.04766 R4 2.66677 0.00004 0.00002 0.00006 0.00008 2.66685 R5 2.04482 -0.00001 -0.00004 0.00002 -0.00002 2.04480 R6 2.59970 -0.00003 0.00000 -0.00005 -0.00005 2.59965 R7 2.04482 -0.00001 -0.00004 0.00002 -0.00002 2.04480 R8 2.67604 -0.00002 -0.00005 0.00001 -0.00004 2.67600 R9 2.04764 0.00001 -0.00002 0.00004 0.00002 2.04766 R10 2.67604 -0.00002 -0.00005 0.00001 -0.00004 2.67600 R11 2.70219 -0.00002 0.00004 -0.00008 -0.00005 2.70214 R12 2.59970 -0.00003 0.00000 -0.00005 -0.00005 2.59965 R13 2.67604 -0.00002 -0.00005 0.00001 -0.00004 2.67600 R14 2.04764 0.00001 -0.00002 0.00004 0.00002 2.04766 R15 2.66677 0.00004 0.00002 0.00006 0.00008 2.66685 R16 2.04482 -0.00001 -0.00004 0.00002 -0.00002 2.04480 R17 2.59970 -0.00003 0.00000 -0.00005 -0.00005 2.59965 R18 2.04482 -0.00001 -0.00004 0.00002 -0.00002 2.04480 R19 2.04764 0.00001 -0.00002 0.00004 0.00002 2.04766 A1 2.10712 -0.00002 -0.00003 -0.00004 -0.00007 2.10705 A2 2.10169 0.00000 0.00004 -0.00005 0.00000 2.10168 A3 2.07437 0.00002 -0.00001 0.00009 0.00008 2.07445 A4 2.10012 0.00000 0.00001 0.00001 0.00002 2.10015 A5 2.09455 -0.00002 0.00000 -0.00014 -0.00013 2.09442 A6 2.08851 0.00002 -0.00001 0.00012 0.00011 2.08862 A7 2.10012 0.00000 0.00001 0.00001 0.00002 2.10015 A8 2.08851 0.00002 -0.00001 0.00012 0.00011 2.08862 A9 2.09455 -0.00002 0.00000 -0.00014 -0.00013 2.09442 A10 2.10712 -0.00002 -0.00003 -0.00004 -0.00007 2.10705 A11 2.10169 0.00000 0.00004 -0.00005 0.00000 2.10168 A12 2.07437 0.00002 -0.00001 0.00009 0.00008 2.07445 A13 2.13131 -0.00003 -0.00003 -0.00006 -0.00009 2.13122 A14 2.07594 0.00001 0.00002 0.00003 0.00005 2.07598 A15 2.07594 0.00001 0.00002 0.00003 0.00005 2.07598 A16 2.10712 -0.00002 -0.00003 -0.00004 -0.00007 2.10705 A17 2.10169 0.00000 0.00004 -0.00005 -0.00001 2.10168 A18 2.07437 0.00002 -0.00001 0.00009 0.00008 2.07445 A19 2.10012 0.00000 0.00001 0.00001 0.00002 2.10015 A20 2.09455 -0.00002 0.00000 -0.00014 -0.00014 2.09442 A21 2.08851 0.00002 -0.00001 0.00013 0.00011 2.08862 A22 2.10012 0.00000 0.00001 0.00001 0.00002 2.10015 A23 2.08851 0.00002 -0.00001 0.00013 0.00011 2.08862 A24 2.09455 -0.00002 0.00000 -0.00014 -0.00014 2.09442 A25 2.10712 -0.00002 -0.00003 -0.00004 -0.00007 2.10705 A26 2.07437 0.00002 -0.00001 0.00009 0.00008 2.07445 A27 2.10169 0.00000 0.00004 -0.00005 0.00000 2.10168 A28 2.07594 0.00001 0.00002 0.00003 0.00005 2.07598 A29 2.13131 -0.00003 -0.00003 -0.00006 -0.00009 2.13122 A30 2.07594 0.00001 0.00002 0.00003 0.00005 2.07598 D1 -0.00008 0.00000 0.00000 0.00003 0.00002 -0.00005 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D3 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 0.00008 0.00000 0.00001 -0.00003 -0.00003 0.00005 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D6 0.00012 0.00000 0.00001 -0.00004 -0.00004 0.00008 D7 -0.00011 0.00000 -0.00001 0.00004 0.00004 -0.00008 D8 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14157 D9 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14159 D12 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D13 -0.00007 0.00000 0.00000 0.00001 0.00002 -0.00005 D14 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D15 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D16 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D17 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D18 3.14156 0.00000 0.00000 0.00002 0.00001 3.14158 D19 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D20 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00007 D21 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D22 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D23 -0.00012 0.00000 -0.00001 0.00004 0.00004 -0.00008 D24 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D25 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00013 0.00000 0.00001 -0.00004 -0.00004 0.00009 D29 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D32 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D33 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D34 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D35 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00008 D36 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D37 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D38 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D40 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D41 0.00008 0.00000 0.00001 -0.00003 -0.00002 0.00005 D42 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D43 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D44 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-3.039816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3757 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4112 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0821 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,13) 1.4161 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,12) 1.4161 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4299 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3757 -DE/DX = 0.0 ! ! R13 R(9,13) 1.4161 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0836 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4112 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0821 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3757 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0821 -DE/DX = 0.0 ! ! R19 R(12,18) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.7294 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.4178 -DE/DX = 0.0 ! ! A3 A(5,1,6) 118.8529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3282 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.0091 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.6627 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3282 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.6627 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.009 -DE/DX = 0.0 ! ! A10 A(3,4,13) 120.7294 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.4178 -DE/DX = 0.0 ! ! A12 A(13,4,14) 118.8529 -DE/DX = 0.0 ! ! A13 A(1,5,12) 122.1152 -DE/DX = 0.0 ! ! A14 A(1,5,13) 118.9424 -DE/DX = 0.0 ! ! A15 A(12,5,13) 118.9424 -DE/DX = 0.0 ! ! A16 A(10,9,13) 120.7293 -DE/DX = 0.0 ! ! A17 A(10,9,15) 120.4179 -DE/DX = 0.0 ! ! A18 A(13,9,15) 118.8527 -DE/DX = 0.0 ! ! A19 A(9,10,11) 120.3283 -DE/DX = 0.0 ! ! A20 A(9,10,16) 120.0091 -DE/DX = 0.0 ! ! A21 A(11,10,16) 119.6626 -DE/DX = 0.0 ! ! A22 A(10,11,12) 120.3282 -DE/DX = 0.0 ! ! A23 A(10,11,17) 119.6626 -DE/DX = 0.0 ! ! A24 A(12,11,17) 120.0091 -DE/DX = 0.0 ! ! A25 A(5,12,11) 120.7293 -DE/DX = 0.0 ! ! A26 A(5,12,18) 118.8529 -DE/DX = 0.0 ! ! A27 A(11,12,18) 120.4178 -DE/DX = 0.0 ! ! A28 A(4,13,5) 118.9424 -DE/DX = 0.0 ! ! A29 A(4,13,9) 122.1152 -DE/DX = 0.0 ! ! A30 A(5,13,9) 118.9424 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0044 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9991 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.999 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0045 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) 179.999 -DE/DX = 0.0 ! ! D6 D(2,1,5,13) 0.0067 -DE/DX = 0.0 ! ! D7 D(6,1,5,12) -0.0064 -DE/DX = 0.0 ! ! D8 D(6,1,5,13) -179.9986 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.003 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9995 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 179.9995 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.004 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -0.0039 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,13) 179.9996 -DE/DX = 0.0 ! ! D16 D(8,3,4,14) 0.0035 -DE/DX = 0.0 ! ! D17 D(3,4,13,5) 0.0063 -DE/DX = 0.0 ! ! D18 D(3,4,13,9) 179.9983 -DE/DX = 0.0 ! ! D19 D(14,4,13,5) -179.9976 -DE/DX = 0.0 ! ! D20 D(14,4,13,9) -0.0055 -DE/DX = 0.0 ! ! D21 D(1,5,12,11) -179.999 -DE/DX = 0.0 ! ! D22 D(1,5,12,18) 0.0053 -DE/DX = 0.0 ! ! D23 D(13,5,12,11) -0.0067 -DE/DX = 0.0 ! ! D24 D(13,5,12,18) 179.9975 -DE/DX = 0.0 ! ! D25 D(1,5,13,4) -0.0075 -DE/DX = 0.0 ! ! D26 D(1,5,13,9) -179.9999 -DE/DX = 0.0 ! ! D27 D(12,5,13,4) 180.0 -DE/DX = 0.0 ! ! D28 D(12,5,13,9) 0.0076 -DE/DX = 0.0 ! ! D29 D(13,9,10,11) 0.004 -DE/DX = 0.0 ! ! D30 D(13,9,10,16) -179.9996 -DE/DX = 0.0 ! ! D31 D(15,9,10,11) 179.999 -DE/DX = 0.0 ! ! D32 D(15,9,10,16) -0.0046 -DE/DX = 0.0 ! ! D33 D(10,9,13,4) -179.9985 -DE/DX = 0.0 ! ! D34 D(10,9,13,5) -0.0064 -DE/DX = 0.0 ! ! D35 D(15,9,13,4) 0.0065 -DE/DX = 0.0 ! ! D36 D(15,9,13,5) 179.9985 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) -0.0029 -DE/DX = 0.0 ! ! D38 D(9,10,11,17) -179.9996 -DE/DX = 0.0 ! ! D39 D(16,10,11,12) -179.9994 -DE/DX = 0.0 ! ! D40 D(16,10,11,17) 0.004 -DE/DX = 0.0 ! ! D41 D(10,11,12,5) 0.0044 -DE/DX = 0.0 ! ! D42 D(10,11,12,18) 180.0 -DE/DX = 0.0 ! ! D43 D(17,11,12,5) -179.999 -DE/DX = 0.0 ! ! D44 D(17,11,12,18) -0.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000296 -0.000527 0.000172 2 6 0 -0.002398 0.000131 1.375871 3 6 0 1.214272 0.000188 2.090842 4 6 0 2.414785 -0.000351 1.419037 5 6 0 1.218977 -0.001062 -0.721047 6 1 0 -0.933047 -0.000555 -0.550267 7 1 0 -0.940471 0.000550 1.915219 8 1 0 1.199584 0.000717 3.172813 9 6 0 3.670487 -0.001587 -0.717798 10 6 0 3.673180 -0.002235 -2.093498 11 6 0 2.456511 -0.002293 -2.808468 12 6 0 1.255997 -0.001765 -2.136662 13 6 0 2.451806 -0.001055 0.003420 14 1 0 3.349843 -0.000308 1.966556 15 1 0 4.603828 -0.001557 -0.167357 16 1 0 4.611252 -0.002643 -2.632846 17 1 0 2.471200 -0.002812 -3.890439 18 1 0 0.320939 -0.001809 -2.684182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375702 0.000000 3 C 2.417569 1.411194 0.000000 4 C 2.800524 2.417568 1.375702 0.000000 5 C 1.416100 2.426690 2.811893 2.451512 0.000000 6 H 1.083564 2.139186 3.403885 3.884087 2.158790 7 H 2.133646 1.082071 2.161888 3.391746 3.407802 8 H 3.391746 2.161888 1.082071 2.133646 3.893908 9 C 3.739757 4.227710 3.731147 2.478478 2.451512 10 C 4.227710 5.054345 4.853343 3.731147 2.811892 11 C 3.731147 4.853343 5.054345 4.227711 2.426689 12 C 2.478477 3.731147 4.227711 3.739758 1.416100 13 C 2.451512 2.811893 2.426690 1.416101 1.429937 14 H 3.884087 3.403885 2.139185 1.083564 3.429840 15 H 4.606580 4.857867 4.072906 2.703434 3.429838 16 H 5.309775 6.111922 5.818309 4.608929 3.893907 17 H 4.608929 5.818309 6.111923 5.309776 3.407802 18 H 2.703436 4.072908 4.857870 4.606582 2.158790 6 7 8 9 10 6 H 0.000000 7 H 2.465497 0.000000 8 H 4.290622 2.482213 0.000000 9 C 4.606581 5.309775 4.608928 0.000000 10 C 4.857869 6.111922 5.818308 1.375702 0.000000 11 C 4.072908 5.818308 6.111923 2.417569 1.411193 12 C 2.703436 4.608928 5.309776 2.800524 2.417568 13 C 3.429839 3.893908 3.407802 1.416100 2.426689 14 H 4.967650 4.290621 2.465496 2.703437 4.072909 15 H 5.550100 5.922532 4.769237 1.083564 2.139187 16 H 5.922533 7.176805 6.733882 2.133647 1.082071 17 H 4.769240 6.733882 7.176806 3.391746 2.161887 18 H 2.475091 4.769239 5.922534 3.884087 3.403885 11 12 13 14 15 11 C 0.000000 12 C 1.375702 0.000000 13 C 2.811893 2.451512 0.000000 14 H 4.857870 4.606582 2.158790 0.000000 15 H 3.403886 3.884087 2.158788 2.475089 0.000000 16 H 2.161887 3.391745 3.407802 4.769241 2.465500 17 H 1.082071 2.133647 3.893908 5.922534 4.290623 18 H 2.139186 1.083564 3.429839 5.550102 4.967650 16 17 18 16 H 0.000000 17 H 2.482210 0.000000 18 H 4.290621 2.465498 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 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 1.239238 -1.400262 -0.000015 2 6 0 2.426671 -0.705597 0.000012 3 6 0 2.426672 0.705596 -0.000006 4 6 0 1.239239 1.400262 0.000010 5 6 0 -0.000001 -0.714968 0.000032 6 1 0 1.237545 -2.483825 0.000015 7 1 0 3.366940 -1.241107 -0.000010 8 1 0 3.366941 1.241106 0.000024 9 6 0 -1.239238 1.400262 0.000012 10 6 0 -2.426671 0.705597 -0.000005 11 6 0 -2.426672 -0.705596 0.000011 12 6 0 -1.239239 -1.400262 -0.000016 13 6 0 0.000000 0.714968 -0.000038 14 1 0 1.237547 2.483825 -0.000004 15 1 0 -1.237542 2.483825 -0.000017 16 1 0 -3.366941 1.241106 0.000027 17 1 0 -3.366942 -1.241104 -0.000009 18 1 0 -1.237546 -2.483825 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1319704 1.2379233 0.8872388 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.22531 -11.22438 -11.21951 -11.21947 -11.21917 Alpha occ. eigenvalues -- -11.21908 -11.21821 -11.21817 -11.21756 -11.21754 Alpha occ. eigenvalues -- -1.16719 -1.10040 -1.04210 -0.99995 -0.97205 Alpha occ. eigenvalues -- -0.84665 -0.82776 -0.80383 -0.69975 -0.69198 Alpha occ. eigenvalues -- -0.66952 -0.61734 -0.60351 -0.57610 -0.57528 Alpha occ. eigenvalues -- -0.55665 -0.52552 -0.51789 -0.48033 -0.47006 Alpha occ. eigenvalues -- -0.44052 -0.37808 -0.31118 -0.27991 Alpha virt. eigenvalues -- 0.10086 0.13490 0.19824 0.23933 0.25941 Alpha virt. eigenvalues -- 0.26682 0.29309 0.31380 0.31908 0.32693 Alpha virt. eigenvalues -- 0.34115 0.36166 0.42585 0.43562 0.47621 Alpha virt. eigenvalues -- 0.50161 0.51009 0.52156 0.53097 0.56145 Alpha virt. eigenvalues -- 0.71606 0.74507 0.75916 0.76614 0.78131 Alpha virt. eigenvalues -- 0.82739 0.83075 0.83526 0.86422 0.86821 Alpha virt. eigenvalues -- 0.88449 0.88927 0.89125 0.89214 0.89293 Alpha virt. eigenvalues -- 0.89732 0.90919 0.93878 0.94876 1.00772 Alpha virt. eigenvalues -- 1.01921 1.02159 1.08607 1.10538 1.11997 Alpha virt. eigenvalues -- 1.12663 1.13301 1.13984 1.15472 1.16544 Alpha virt. eigenvalues -- 1.17810 1.19998 1.27903 1.29509 1.29786 Alpha virt. eigenvalues -- 1.32395 1.32796 1.39023 1.41105 1.41915 Alpha virt. eigenvalues -- 1.42613 1.49972 1.50294 1.50359 1.51990 Alpha virt. eigenvalues -- 1.52466 1.60138 1.62687 1.62764 1.63829 Alpha virt. eigenvalues -- 1.68417 1.68446 1.68522 1.69665 1.72284 Alpha virt. eigenvalues -- 1.81313 1.83298 1.85483 1.90549 2.02994 Alpha virt. eigenvalues -- 2.08936 2.09210 2.12892 2.18252 2.20029 Alpha virt. eigenvalues -- 2.21859 2.22263 2.24230 2.24375 2.30404 Alpha virt. eigenvalues -- 2.30907 2.31058 2.31822 2.32352 2.34823 Alpha virt. eigenvalues -- 2.35230 2.39027 2.40886 2.44803 2.52725 Alpha virt. eigenvalues -- 2.55493 2.58927 2.62491 2.63337 2.66854 Alpha virt. eigenvalues -- 2.67364 2.67899 2.69844 2.71597 2.74089 Alpha virt. eigenvalues -- 2.74505 2.76481 2.79862 2.81969 2.82598 Alpha virt. eigenvalues -- 2.88176 2.88993 2.92123 2.94305 2.94571 Alpha virt. eigenvalues -- 2.94911 2.98076 2.98076 3.00494 3.00947 Alpha virt. eigenvalues -- 3.08464 3.08605 3.10512 3.14201 3.22081 Alpha virt. eigenvalues -- 3.24066 3.34894 3.41752 3.45134 3.55740 Alpha virt. eigenvalues -- 3.60055 3.60372 3.60763 3.62702 3.67145 Alpha virt. eigenvalues -- 3.74541 3.79452 3.85996 3.86792 4.21142 Alpha virt. eigenvalues -- 4.30807 4.37082 4.40209 4.41838 4.42825 Alpha virt. eigenvalues -- 4.46972 4.64100 4.71100 4.80713 4.96912 Alpha virt. eigenvalues -- 5.27718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822736 0.587992 -0.053228 -0.026352 0.497221 0.399302 2 C 0.587992 4.832974 0.498657 -0.053228 -0.052797 -0.027283 3 C -0.053228 0.498657 4.832974 0.587993 -0.018581 0.002345 4 C -0.026352 -0.053228 0.587993 4.822736 -0.038183 0.000130 5 C 0.497221 -0.052797 -0.018581 -0.038183 4.769183 -0.034392 6 H 0.399302 -0.027283 0.002345 0.000130 -0.034392 0.520400 7 H -0.028410 0.401021 -0.030863 0.002248 0.001973 -0.002776 8 H 0.002248 -0.030863 0.401021 -0.028410 0.000240 -0.000104 9 C 0.003599 -0.000078 0.002027 -0.047246 -0.038183 -0.000093 10 C -0.000078 0.000027 -0.000097 0.002027 -0.018581 0.000007 11 C 0.002027 -0.000097 0.000027 -0.000078 -0.052797 0.000014 12 C -0.047247 0.002027 -0.000078 0.003599 0.497222 -0.001540 13 C -0.038183 -0.018581 -0.052797 0.497221 0.547666 0.002152 14 H 0.000130 0.002345 -0.027283 0.399302 0.002152 0.000010 15 H -0.000093 0.000007 0.000014 -0.001540 0.002152 0.000002 16 H 0.000004 0.000000 0.000001 -0.000081 0.000240 0.000000 17 H -0.000081 0.000001 0.000000 0.000004 0.001973 -0.000006 18 H -0.001540 0.000014 0.000007 -0.000093 -0.034392 0.003020 7 8 9 10 11 12 1 C -0.028410 0.002248 0.003599 -0.000078 0.002027 -0.047247 2 C 0.401021 -0.030863 -0.000078 0.000027 -0.000097 0.002027 3 C -0.030863 0.401021 0.002027 -0.000097 0.000027 -0.000078 4 C 0.002248 -0.028410 -0.047246 0.002027 -0.000078 0.003599 5 C 0.001973 0.000240 -0.038183 -0.018581 -0.052797 0.497222 6 H -0.002776 -0.000104 -0.000093 0.000007 0.000014 -0.001540 7 H 0.519576 -0.002255 0.000004 0.000000 0.000001 -0.000081 8 H -0.002255 0.519576 -0.000081 0.000001 0.000000 0.000004 9 C 0.000004 -0.000081 4.822736 0.587992 -0.053228 -0.026352 10 C 0.000000 0.000001 0.587992 4.832974 0.498657 -0.053228 11 C 0.000001 0.000000 -0.053228 0.498657 4.832974 0.587992 12 C -0.000081 0.000004 -0.026352 -0.053228 0.587992 4.822736 13 C 0.000240 0.001973 0.497222 -0.052797 -0.018581 -0.038183 14 H -0.000104 -0.002776 -0.001540 0.000014 0.000007 -0.000093 15 H 0.000000 -0.000006 0.399302 -0.027283 0.002345 0.000130 16 H 0.000000 0.000000 -0.028410 0.401021 -0.030864 0.002248 17 H 0.000000 0.000000 0.002248 -0.030864 0.401021 -0.028410 18 H -0.000006 0.000000 0.000130 0.002345 -0.027283 0.399302 13 14 15 16 17 18 1 C -0.038183 0.000130 -0.000093 0.000004 -0.000081 -0.001540 2 C -0.018581 0.002345 0.000007 0.000000 0.000001 0.000014 3 C -0.052797 -0.027283 0.000014 0.000001 0.000000 0.000007 4 C 0.497221 0.399302 -0.001540 -0.000081 0.000004 -0.000093 5 C 0.547666 0.002152 0.002152 0.000240 0.001973 -0.034392 6 H 0.002152 0.000010 0.000002 0.000000 -0.000006 0.003020 7 H 0.000240 -0.000104 0.000000 0.000000 0.000000 -0.000006 8 H 0.001973 -0.002776 -0.000006 0.000000 0.000000 0.000000 9 C 0.497222 -0.001540 0.399302 -0.028410 0.002248 0.000130 10 C -0.052797 0.000014 -0.027283 0.401021 -0.030864 0.002345 11 C -0.018581 0.000007 0.002345 -0.030864 0.401021 -0.027283 12 C -0.038183 -0.000093 0.000130 0.002248 -0.028410 0.399302 13 C 4.769183 -0.034392 -0.034392 0.001973 0.000240 0.002152 14 H -0.034392 0.520400 0.003020 -0.000006 0.000000 0.000002 15 H -0.034392 0.003020 0.520400 -0.002776 -0.000104 0.000010 16 H 0.001973 -0.000006 -0.002776 0.519576 -0.002255 -0.000104 17 H 0.000240 0.000000 -0.000104 -0.002255 0.519576 -0.002776 18 H 0.002152 0.000002 0.000010 -0.000104 -0.002776 0.520400 Mulliken atomic charges: 1 1 C -0.120049 2 C -0.142138 3 C -0.142138 4 C -0.120049 5 C -0.032116 6 H 0.138812 7 H 0.139433 8 H 0.139433 9 C -0.120049 10 C -0.142138 11 C -0.142138 12 C -0.120049 13 C -0.032116 14 H 0.138812 15 H 0.138812 16 H 0.139433 17 H 0.139433 18 H 0.138812 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018763 2 C -0.002705 3 C -0.002705 4 C 0.018763 5 C -0.032116 9 C 0.018763 10 C -0.002705 11 C -0.002705 12 C 0.018763 13 C -0.032116 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1285.3387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4243 YY= -50.5848 ZZ= -63.7123 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4828 YY= 4.3223 ZZ= -8.8052 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1057.9547 YYYY= -466.0190 ZZZZ= -66.7319 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -0.0008 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -260.3524 XXZZ= -233.6819 YYZZ= -108.2643 XXYZ= 0.0010 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 4.584818732187D+02 E-N=-1.806318485373D+03 KE= 3.800950576598D+02 B after Tr= 3.468390 -0.001681 -0.678040 Rot= 0.351045 0.351346 0.613841 0.613614 Ang= 138.90 deg. Final structure in terms of initial Z-matrix: C C,1,r2 C,2,r3,1,a3 C,3,r4,2,a4,1,d4,0 C,1,r5,2,a5,3,d5,0 H,1,r6,2,a6,3,d6,0 H,2,r7,1,a7,3,d7,0 H,3,r8,2,a8,1,d8,0 C,5,r9,1,a9,2,d9,0 C,9,r10,5,a10,1,d10,0 C,10,r11,9,a11,5,d11,0 C,11,r12,10,a12,9,d12,0 C,5,r13,1,a13,2,d13,0 H,4,r14,3,a14,2,d14,0 H,9,r15,5,a15,1,d15,0 H,10,r16,9,a16,5,d16,0 H,11,r17,10,a17,9,d17,0 H,12,r18,11,a18,10,d18,0 Variables: r2=1.37570212 r3=1.41119367 a3=120.32824732 r4=1.37570175 a4=120.32823844 d4=0.00297271 r5=1.41610028 a5=120.72936092 d5=-0.0044227 r6=1.08356435 a6=120.41776688 d6=-179.99896463 r7=1.08207059 a7=120.00905463 d7=-179.99650414 r8=1.08207072 a8=119.66272353 d8=179.99948092 r9=2.45151173 a9=149.30692273 d9=0.00659319 r10=1.37570218 a10=90.03626833 d10=179.99474025 r11=1.41119347 a11=120.32826389 d11=0.00075264 r12=1.37570211 a12=120.32823219 d12=-0.00294392 r13=1.4299366 a13=118.94239193 d13=0.00673707 r14=1.08356444 a14=120.41775699 d14=180. r15=1.08356443 a15=149.54581412 d15=-0.00228207 r16=1.08207055 a16=120.0091107 d16=179.99715133 r17=1.08207064 a17=119.66263278 d17=-179.99961171 r18=1.08356447 a18=120.41777696 d18=180. 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C10H8\LMC\29-Apr-2014\0\\#rhf 4-31g ** MP2 opt\\Naftaleno MP2|4-31G**\\0,1\C,0.0002961128,-0.0005267416,0. 0001721398\C,-0.0023977544,0.0001306967,1.3758714701\C,1.2142716754,0. 000188089,2.0908421397\C,2.414785045,-0.0003512376,1.4190366112\C,1.21 89771013,-0.0010615467,-0.7210465219\H,-0.9330467805,-0.0005548209,-0. 5502665423\H,-0.9404707853,0.0005499683,1.9152188356\H,1.1995843616,0. 0007166082,3.1728130507\C,3.670486619,-0.001586921,-0.7177982503\C,3.6 731801166,-0.0022345701,-2.0934976406\C,2.4565108714,-0.0022933629,-2. 8084682317\C,1.2559972455,-0.0017646072,-2.1366624142\C,2.4518058608,- 0.0010552583,0.0034201274\H,3.3498434739,-0.000307611,1.9665561343\H,4 .6038282799,-0.0015571623,-0.1673573293\H,4.6112524349,-0.0026432891,- 2.6328461587\H,2.4711999204,-0.0028119702,-3.8904390419\H,0.3209385469 ,-0.0018090627,-2.684181544\\Version=EM64L-G09RevA.01\State=1-A\HF=-38 2.9817966\MP2=-384.2957013\RMSD=4.012e-09\RMSF=1.441e-05\Dipole=-0.000 0001,0.0000044,0.\PG=C01 [X(C10H8)]\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 53 minutes 2.5 seconds. File lengths (MBytes): RWF= 2093 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 00:01:30 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-3357.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 3557. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 29-Apr-2014 ****************************************** %chk=008-naftaleno Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 29 00:01:31 2014, MaxMem= 0 cpu: 0.2 (Enter /usr/local/g09/l101.exe) --------------------- Naftaleno MP2|4-31G** --------------------- Redundant internal coordinates taken from checkpoint file: 008-naftaleno.chk Charge = 0 Multiplicity = 1 C,0,0.0002961128,-0.0005267416,0.0001721398 C,0,-0.0023977544,0.0001306967,1.3758714701 C,0,1.2142716754,0.000188089,2.0908421397 C,0,2.414785045,-0.0003512376,1.4190366112 C,0,1.2189771013,-0.0010615467,-0.7210465219 H,0,-0.9330467805,-0.0005548209,-0.5502665423 H,0,-0.9404707853,0.0005499683,1.9152188356 H,0,1.1995843616,0.0007166082,3.1728130507 C,0,3.670486619,-0.001586921,-0.7177982503 C,0,3.6731801166,-0.0022345701,-2.0934976406 C,0,2.4565108714,-0.0022933629,-2.8084682317 C,0,1.2559972455,-0.0017646072,-2.1366624142 C,0,2.4518058608,-0.0010552583,0.0034201274 H,0,3.3498434739,-0.000307611,1.9665561343 H,0,4.6038282799,-0.0015571623,-0.1673573293 H,0,4.6112524349,-0.0026432891,-2.6328461587 H,0,2.4711999204,-0.0028119702,-3.8904390419 H,0,0.3209385469,-0.0018090627,-2.684181544 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 1 1 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Tue Apr 29 00:01:32 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000296 -0.000527 0.000172 2 6 0 -0.002398 0.000131 1.375871 3 6 0 1.214272 0.000188 2.090842 4 6 0 2.414785 -0.000351 1.419037 5 6 0 1.218977 -0.001062 -0.721047 6 1 0 -0.933047 -0.000555 -0.550267 7 1 0 -0.940471 0.000550 1.915219 8 1 0 1.199584 0.000717 3.172813 9 6 0 3.670487 -0.001587 -0.717798 10 6 0 3.673180 -0.002235 -2.093498 11 6 0 2.456511 -0.002293 -2.808468 12 6 0 1.255997 -0.001765 -2.136662 13 6 0 2.451806 -0.001055 0.003420 14 1 0 3.349843 -0.000308 1.966556 15 1 0 4.603828 -0.001557 -0.167357 16 1 0 4.611252 -0.002643 -2.632846 17 1 0 2.471200 -0.002812 -3.890439 18 1 0 0.320939 -0.001809 -2.684182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375702 0.000000 3 C 2.417569 1.411194 0.000000 4 C 2.800524 2.417568 1.375702 0.000000 5 C 1.416100 2.426690 2.811893 2.451512 0.000000 6 H 1.083564 2.139186 3.403885 3.884087 2.158790 7 H 2.133646 1.082071 2.161888 3.391746 3.407802 8 H 3.391746 2.161888 1.082071 2.133646 3.893908 9 C 3.739757 4.227710 3.731147 2.478478 2.451512 10 C 4.227710 5.054345 4.853343 3.731147 2.811892 11 C 3.731147 4.853343 5.054345 4.227711 2.426689 12 C 2.478477 3.731147 4.227711 3.739758 1.416100 13 C 2.451512 2.811893 2.426690 1.416101 1.429937 14 H 3.884087 3.403885 2.139185 1.083564 3.429840 15 H 4.606580 4.857867 4.072906 2.703434 3.429838 16 H 5.309775 6.111922 5.818309 4.608929 3.893907 17 H 4.608929 5.818309 6.111923 5.309776 3.407802 18 H 2.703436 4.072908 4.857870 4.606582 2.158790 6 7 8 9 10 6 H 0.000000 7 H 2.465497 0.000000 8 H 4.290622 2.482213 0.000000 9 C 4.606581 5.309775 4.608928 0.000000 10 C 4.857869 6.111922 5.818308 1.375702 0.000000 11 C 4.072908 5.818308 6.111923 2.417569 1.411193 12 C 2.703436 4.608928 5.309776 2.800524 2.417568 13 C 3.429839 3.893908 3.407802 1.416100 2.426689 14 H 4.967650 4.290621 2.465496 2.703437 4.072909 15 H 5.550100 5.922532 4.769237 1.083564 2.139187 16 H 5.922533 7.176805 6.733882 2.133647 1.082071 17 H 4.769240 6.733882 7.176806 3.391746 2.161887 18 H 2.475091 4.769239 5.922534 3.884087 3.403885 11 12 13 14 15 11 C 0.000000 12 C 1.375702 0.000000 13 C 2.811893 2.451512 0.000000 14 H 4.857870 4.606582 2.158790 0.000000 15 H 3.403886 3.884087 2.158788 2.475089 0.000000 16 H 2.161887 3.391745 3.407802 4.769241 2.465500 17 H 1.082071 2.133647 3.893908 5.922534 4.290623 18 H 2.139186 1.083564 3.429839 5.550102 4.967650 16 17 18 16 H 0.000000 17 H 2.482210 0.000000 18 H 4.290621 2.465498 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] Deg. of freedom 48 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 1.239238 -1.400262 -0.000015 2 6 0 2.426671 -0.705597 0.000012 3 6 0 2.426672 0.705596 -0.000006 4 6 0 1.239239 1.400262 0.000010 5 6 0 -0.000001 -0.714968 0.000032 6 1 0 1.237545 -2.483825 0.000015 7 1 0 3.366940 -1.241107 -0.000010 8 1 0 3.366941 1.241106 0.000024 9 6 0 -1.239238 1.400262 0.000012 10 6 0 -2.426671 0.705597 -0.000005 11 6 0 -2.426672 -0.705596 0.000011 12 6 0 -1.239239 -1.400262 -0.000016 13 6 0 0.000000 0.714968 -0.000038 14 1 0 1.237547 2.483825 -0.000004 15 1 0 -1.237542 2.483825 -0.000017 16 1 0 -3.366941 1.241106 0.000027 17 1 0 -3.366942 -1.241104 -0.000009 18 1 0 -1.237546 -2.483825 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1319704 1.2379233 0.8872388 Leave Link 202 at Tue Apr 29 00:01:32 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 190 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 190 basis functions, 336 primitive gaussians, 190 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.4818732187 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Apr 29 00:01:32 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 1122 NPtTot= 142884 NUsed= 150985 NTot= 151017 NSgBfM= 190 190 190 190 190 NAtAll= 18 18. Leave Link 302 at Tue Apr 29 00:01:33 2014, MaxMem= 67108864 cpu: 1.0 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Tue Apr 29 00:01:34 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 29 00:01:34 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 008-naftaleno.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Leave Link 401 at Tue Apr 29 00:01:36 2014, MaxMem= 67108864 cpu: 0.8 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 150810 words used for storage of precomputed grid. IEnd= 279826 IEndB= 279826 NGot= 67108864 MDV= 66881969 LenX= 66881969 LenY= 66845428 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -385.409655327615 DIIS: error= 2.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.409655327615 IErMin= 1 ErrMin= 2.26D-02 ErrMax= 2.26D-02 EMaxC= 1.00D-01 BMatC= 5.70D-02 BMatP= 5.70D-02 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.12D-03 MaxDP=4.51D-02 OVMax= 4.00D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.10D-03 CP: 1.00D+00 E= -385.425868858818 Delta-E= -0.016213531203 Rises=F Damp=T DIIS: error= 1.18D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.425868858818 IErMin= 2 ErrMin= 1.18D-02 ErrMax= 1.18D-02 EMaxC= 1.00D-01 BMatC= 1.46D-02 BMatP= 5.70D-02 IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01 Coeff-Com: -0.925D+00 0.193D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.816D+00 0.182D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=2.59D-02 DE=-1.62D-02 OVMax= 1.68D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.61D-04 CP: 1.01D+00 2.09D+00 E= -385.441513190889 Delta-E= -0.015644332071 Rises=F Damp=F DIIS: error= 2.90D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.441513190889 IErMin= 3 ErrMin= 2.90D-03 ErrMax= 2.90D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.46D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02 Coeff-Com: -0.441D+00 0.866D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.428D+00 0.841D+00 0.587D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=4.19D-03 DE=-1.56D-02 OVMax= 8.42D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 8.08D-05 CP: 1.01D+00 2.10D+00 5.47D-01 E= -385.442742323319 Delta-E= -0.001229132430 Rises=F Damp=F DIIS: error= 7.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.442742323319 IErMin= 4 ErrMin= 7.73D-04 ErrMax= 7.73D-04 EMaxC= 1.00D-01 BMatC= 5.82D-05 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 Coeff-Com: -0.198D+00 0.387D+00 0.297D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.197D+00 0.384D+00 0.295D+00 0.518D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=1.46D-03 DE=-1.23D-03 OVMax= 3.70D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.01D+00 2.11D+00 5.94D-01 6.13D-01 E= -385.442795099793 Delta-E= -0.000052776474 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.442795099793 IErMin= 5 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 8.14D-06 BMatP= 5.82D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.445D-01 0.860D-01 0.782D-01 0.294D+00 0.586D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.111D+00 0.889D+00 Coeff: -0.443D-01 0.857D-01 0.779D-01 0.293D+00 0.587D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=4.25D-04 DE=-5.28D-05 OVMax= 1.33D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 6.52D-06 CP: 1.01D+00 2.11D+00 5.92D-01 6.80D-01 6.04D-01 E= -385.442803472571 Delta-E= -0.000008372778 Rises=F Damp=F DIIS: error= 8.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.442803472571 IErMin= 6 ErrMin= 8.46D-05 ErrMax= 8.46D-05 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 8.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.526D-02 0.999D-02 0.925D-01 0.280D+00 0.615D+00 Coeff: -0.296D-02 0.526D-02 0.999D-02 0.925D-01 0.280D+00 0.615D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.09D-06 MaxDP=9.78D-05 DE=-8.37D-06 OVMax= 3.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-06 CP: 1.01D+00 2.11D+00 5.93D-01 6.85D-01 6.88D-01 CP: 7.09D-01 E= -385.442803966174 Delta-E= -0.000000493604 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.442803966174 IErMin= 7 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 5.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-02-0.933D-02-0.559D-02 0.847D-02 0.674D-01 0.319D+00 Coeff-Com: 0.615D+00 Coeff: 0.469D-02-0.933D-02-0.559D-02 0.847D-02 0.674D-01 0.319D+00 Coeff: 0.615D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.01D-05 DE=-4.94D-07 OVMax= 8.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.92D-07 CP: 1.01D+00 2.11D+00 5.93D-01 6.88D-01 6.91D-01 CP: 7.97D-01 7.43D-01 E= -385.442804037954 Delta-E= -0.000000071779 Rises=F Damp=F DIIS: error= 2.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.442804037954 IErMin= 8 ErrMin= 2.87D-06 ErrMax= 2.87D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 7.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.691D-04-0.118D-03-0.203D-03-0.158D-02-0.621D-02-0.188D-01 Coeff-Com: -0.363D-02 0.103D+01 Coeff: 0.691D-04-0.118D-03-0.203D-03-0.158D-02-0.621D-02-0.188D-01 Coeff: -0.363D-02 0.103D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=5.48D-06 DE=-7.18D-08 OVMax= 2.36D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.27D-08 CP: 1.01D+00 2.11D+00 5.93D-01 6.89D-01 6.93D-01 CP: 8.06D-01 7.73D-01 1.10D+00 E= -385.442804038711 Delta-E= -0.000000000757 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -385.442804038711 IErMin= 9 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.353D-03 0.169D-03-0.868D-03-0.470D-02-0.203D-01 Coeff-Com: -0.317D-01 0.225D+00 0.832D+00 Coeff: -0.174D-03 0.353D-03 0.169D-03-0.868D-03-0.470D-02-0.203D-01 Coeff: -0.317D-01 0.225D+00 0.832D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=8.43D-07 DE=-7.57D-10 OVMax= 3.25D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.01D+00 2.11D+00 5.93D-01 6.89D-01 6.93D-01 CP: 8.07D-01 7.79D-01 1.15D+00 9.06D-01 E= -385.442804038736 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -385.442804038736 IErMin=10 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 7.09D-14 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-05 0.176D-04 0.127D-04 0.137D-04 0.496D-06-0.238D-03 Coeff-Com: -0.102D-02-0.104D-01 0.235D-01 0.988D+00 Coeff: -0.902D-05 0.176D-04 0.127D-04 0.137D-04 0.496D-06-0.238D-03 Coeff: -0.102D-02-0.104D-01 0.235D-01 0.988D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.70D-09 MaxDP=8.45D-08 DE=-2.49D-11 OVMax= 3.20D-07 SCF Done: E(RPBE1PBE) = -385.442804039 A.U. after 10 cycles Convg = 0.3699D-08 -V/T = 2.0089 KE= 3.820495223061D+02 PE=-1.809874107644D+03 EE= 5.838999080801D+02 Leave Link 502 at Tue Apr 29 00:05:07 2014, MaxMem= 67108864 cpu: 223.4 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.39D-05 Largest core mixing into a valence orbital is 1.68D-05 Range of M.O.s used for correlation: 11 190 NBasis= 190 NAE= 34 NBE= 34 NFC= 10 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.12034743D+02 Leave Link 801 at Tue Apr 29 00:05:08 2014, MaxMem= 67108864 cpu: 0.7 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 463800000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 40 dimension of matrix: 7488 Iteration 1 Dimension 40 NMult 40 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 40 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 40. CISAX will form 40 AO SS matrices at one time. NMat= 40 NSing= 40. New state 1 was old state 3 New state 2 was old state 1 New state 3 was old state 6 New state 4 was old state 8 New state 5 was old state 9 No map to state 6 New state 7 was old state 2 New state 8 was old state 4 New state 9 was old state 10 New state 10 was old state 5 Excitation Energies [eV] at current iteration: Root 1 : 4.667265290182682 Root 2 : 4.936193910088575 Root 3 : 6.000214826360034 Root 4 : 6.593247652515014 Root 5 : 6.874521631831927 Root 6 : 7.054817799295294 Root 7 : 7.108857630910794 Root 8 : 7.140912616515402 Root 9 : 7.463198737469668 Root 10 : 7.657920969281541 Iteration 2 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.077198803957582 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.009291693973104 Root 3 not converged, maximum delta is 0.009449126258478 New state 4 was old state 7 Root 4 not converged, maximum delta is 0.052617988738061 New state 5 was old state 8 Root 5 not converged, maximum delta is 0.074168749519808 New state 6 was old state 4 Root 6 not converged, maximum delta is 0.012079657285896 New state 7 was old state 10 Root 7 not converged, maximum delta is 0.041575423909031 New state 8 was old state 5 Root 8 not converged, maximum delta is 0.051171714572822 New state 9 was old state 6 Root 9 not converged, maximum delta is 0.056989504573651 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.221749198721773 Excitation Energies [eV] at current iteration: Root 1 : 4.559954107359609 Change is -0.376239802728965 Root 2 : 4.615200577953347 Change is -0.052064712229334 Root 3 : 5.989384735709091 Change is -0.010830090650943 Root 4 : 6.244027597561647 Change is -0.864830033349147 Root 5 : 6.425091967298199 Change is -0.715820649217203 Root 6 : 6.525959247530649 Change is -0.067288404984366 Root 7 : 6.724036776095934 Change is -0.933884193185608 Root 8 : 6.824387681409784 Change is -0.050133950422143 Root 9 : 6.973729161741923 Change is -0.081088637553370 Root 10 : 7.278478799693204 Change is -0.184719937776464 Iteration 3 Dimension 80 NMult 80 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.009182459661997 Root 2 not converged, maximum delta is 0.001139589497295 Root 3 not converged, maximum delta is 0.001130023732559 Root 4 not converged, maximum delta is 0.014292838927345 Root 5 not converged, maximum delta is 0.012209526739732 Root 6 not converged, maximum delta is 0.001711552048225 Root 7 not converged, maximum delta is 0.008799769379369 Root 8 not converged, maximum delta is 0.006851163232054 Root 9 not converged, maximum delta is 0.003837200911377 Root 10 not converged, maximum delta is 0.040187280176650 Excitation Energies [eV] at current iteration: Root 1 : 4.547492350632725 Change is -0.012461756726884 Root 2 : 4.614368741004042 Change is -0.000831836949305 Root 3 : 5.989124470452396 Change is -0.000260265256696 Root 4 : 6.199213845957503 Change is -0.044813751604144 Root 5 : 6.408231660369712 Change is -0.016860306928486 Root 6 : 6.524364822719800 Change is -0.001594424810848 Root 7 : 6.704677702039628 Change is -0.019359074056305 Root 8 : 6.822349814153942 Change is -0.002037867255842 Root 9 : 6.971777933948759 Change is -0.001951227793165 Root 10 : 7.263358652486971 Change is -0.015120147206233 Iteration 4 Dimension 100 NMult 100 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.001227227238798 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001815918830453 Root 5 not converged, maximum delta is 0.001849293587135 Root 6 has converged. Root 7 not converged, maximum delta is 0.002242680496529 Root 8 not converged, maximum delta is 0.001076189956965 Root 9 has converged. Root 10 not converged, maximum delta is 0.007725885874550 Excitation Energies [eV] at current iteration: Root 1 : 4.546923550010690 Change is -0.000568800622035 Root 2 : 4.614339051420925 Change is -0.000029689583116 Root 3 : 5.989114076712190 Change is -0.000010393740205 Root 4 : 6.197856442536564 Change is -0.001357403420939 Root 5 : 6.407370333378568 Change is -0.000861326991145 Root 6 : 6.524242161865779 Change is -0.000122660854021 Root 7 : 6.703691259359911 Change is -0.000986442679717 Root 8 : 6.822248903836071 Change is -0.000100910317872 Root 9 : 6.971657233360880 Change is -0.000120700587879 Root 10 : 7.261693098702317 Change is -0.001665553784654 Iteration 5 Dimension 112 NMult 112 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: Root 1 : 4.546911203445578 Change is -0.000012346565112 Root 2 : 4.614339042491124 Change is -0.000000008929803 Root 3 : 5.989114070180887 Change is -0.000000006531304 Root 4 : 6.197820274619613 Change is -0.000036167916951 Root 5 : 6.407341784704314 Change is -0.000028548674254 Root 6 : 6.524240200085572 Change is -0.000001961780207 Root 7 : 6.703646968949800 Change is -0.000044290410112 Root 8 : 6.822245007426821 Change is -0.000003896409250 Root 9 : 6.971657233330859 Change is -0.000000000030020 Root 10 : 7.261622568841925 Change is -0.000070529860393 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.7714 0.0001 0.5951 0.0663 2 -0.0393 0.0000 0.0000 0.0015 0.0002 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 2.8518 0.0000 0.0000 8.1327 1.2349 5 0.0000 1.1147 -0.0001 1.2425 0.1950 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 -0.1428 0.0000 0.0204 0.0814 2 -0.0002 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.6300 0.0000 0.0000 0.3969 1.1616 5 0.0000 -0.2697 0.0000 0.0727 0.2060 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.4246 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 -1.6218 8 0.0000 -0.2072 0.0006 9 -0.0627 0.0000 0.0000 10 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0001 0.0000 0.0001 0.0001 Total R(velocity) tensor for State= 1 1 2 3 1 0.118314D-03 0.000000D+00 0.408468D-04 2 0.172908D-02 0.000000D+00 -0.408088D-03 3 -0.227260D-04 0.000000D+00 0.919874D-04 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 -0.724952D-03 -0.371797D-03 0.123374D-02 2 0.114499D-04 0.919746D-04 -0.195083D-04 3 -0.495542D-03 -0.171092D-03 0.843305D-03 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 -0.182403D-04 0.000000D+00 0.519362D-04 2 0.000000D+00 -0.145576D-04 0.121604D-04 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 -0.155045D-04 -0.158250D-04 0.161694D-05 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.161613D-05 0.509298D-04 -0.173200D-04 4 0.0000 0.0003 0.0003 0.0002 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.671685D-02 -0.261926D-02 2 0.000000D+00 0.277307D-03 -0.679515D-03 3 0.000000D+00 0.266090D-05 0.301758D-03 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 -0.272767D-02 0.741074D-03 -0.160334D-02 2 0.526115D-05 0.300414D-03 0.291747D-05 3 0.511331D-02 -0.260231D-02 0.300634D-02 5 0.0005 0.0000 0.0001 0.0002 Total R(velocity) tensor for State= 5 1 2 3 1 0.473783D-03 0.000000D+00 -0.396669D-03 2 0.484942D-03 0.000000D+00 0.508028D-03 3 -0.111292D-04 0.000000D+00 0.577965D-04 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 -0.900419D-04 0.639070D-03 0.153240D-03 2 0.552090D-05 0.576202D-04 -0.939307D-05 3 -0.331459D-03 -0.843021D-04 0.564032D-03 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 -0.162555D-04 0.136538D-04 2 -0.900374D-05 0.000000D+00 0.568934D-04 3 -0.151787D-05 0.114108D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.110414D-04 0.421300D-04 -0.254012D-05 2 0.106001D-04 0.000000D+00 0.446800D-05 3 -0.976995D-05 0.405933D-04 -0.110549D-04 7 -0.0008 -0.0003 0.0000 -0.0003 Total R(velocity) tensor for State= 7 1 2 3 1 -0.784117D-03 0.000000D+00 0.244394D-02 2 0.000000D+00 -0.263048D-03 0.125633D-03 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 -0.397033D-03 -0.112970D-02 0.228120D-03 2 0.000000D+00 0.122164D-05 0.000000D+00 3 0.228057D-03 0.217036D-02 -0.651359D-03 8 0.0001 0.0000 0.0001 0.0001 Total R(velocity) tensor for State= 8 1 2 3 1 0.102480D-03 0.113563D-04 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 -0.117188D-05 0.657582D-04 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.213432D-04 0.000000D+00 -0.476803D-04 2 -0.101783D-05 0.657581D-04 0.000000D+00 3 -0.363229D-04 0.000000D+00 0.811349D-04 9 0.0000 0.0001 0.0001 0.0001 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.156699D-04 0.908469D-04 0.000000D+00 3 -0.798430D-05 0.000000D+00 0.630670D-04 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.606844D-04 0.000000D+00 0.513289D-04 2 0.406443D-05 0.630630D-04 -0.690796D-05 3 0.356574D-04 0.000000D+00 0.301664D-04 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.346945D-05 0.721995D-04 2 -0.538983D-05 0.000000D+00 0.208886D-03 3 -0.673972D-05 -0.126198D-04 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.143510D-03 -0.498011D-05 2 -0.746396D-05 0.000000D+00 -0.122038D-04 3 0.398556D-05 0.168076D-03 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0002 0.0000 0.0001 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0006 0.0000 0.0000 0.0002 0.0000 5 0.0000 0.0005 0.0000 0.0002 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 -0.0011 -0.0004 0.0000 8 0.0000 0.0002 0.0000 0.0001 0.0000 9 0.0002 0.0000 0.0000 0.0001 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 -0.1102 0.0000 0.1102 0.0735 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 -1.7965 0.0000 0.0000 1.7965 1.1977 5 0.0000 -0.3006 0.0000 0.3006 0.2004 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 4.5469 eV 272.68 nm f=0.0663 =0.000 33 -> 36 -0.15484 34 -> 35 0.68690 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -385.275708119 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 4.6143 eV 268.69 nm f=0.0002 =0.000 33 -> 35 0.50459 34 -> 36 0.49376 Excited State 3: Singlet-A 5.9891 eV 207.02 nm f=0.0000 =0.000 32 -> 35 -0.49865 34 -> 37 0.50087 Excited State 4: Singlet-A 6.1978 eV 200.04 nm f=1.2349 =0.000 33 -> 35 -0.49375 34 -> 36 0.50525 Excited State 5: Singlet-A 6.4073 eV 193.50 nm f=0.1950 =0.000 32 -> 37 -0.15031 33 -> 36 0.67574 34 -> 35 0.14027 Excited State 6: Singlet-A 6.5242 eV 190.04 nm f=0.0000 =0.000 30 -> 35 -0.14100 32 -> 36 0.49129 33 -> 37 0.48098 Excited State 7: Singlet-A 6.7036 eV 184.95 nm f=0.0000 =0.000 32 -> 35 0.49564 34 -> 37 0.49185 Excited State 8: Singlet-A 6.8222 eV 181.74 nm f=0.0000 =0.000 31 -> 35 0.70323 Excited State 9: Singlet-A 6.9717 eV 177.84 nm f=0.0000 =0.000 29 -> 35 0.70115 Excited State 10: Singlet-A 7.2616 eV 170.74 nm f=0.0000 =0.000 30 -> 35 0.52335 32 -> 36 -0.23829 33 -> 37 0.40553 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 190. Leave Link 914 at Tue Apr 29 00:31:10 2014, MaxMem= 67108864 cpu: 1591.3 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.24572 -10.24526 -10.23830 -10.23830 -10.23802 Alpha occ. eigenvalues -- -10.23801 -10.23755 -10.23753 -10.23731 -10.23731 Alpha occ. eigenvalues -- -0.89765 -0.84303 -0.79454 -0.76088 -0.73773 Alpha occ. eigenvalues -- -0.64247 -0.62707 -0.61169 -0.52769 -0.52330 Alpha occ. eigenvalues -- -0.50543 -0.45888 -0.45109 -0.42677 -0.42451 Alpha occ. eigenvalues -- -0.40868 -0.40238 -0.37754 -0.34439 -0.33759 Alpha occ. eigenvalues -- -0.33747 -0.29429 -0.25155 -0.22249 Alpha virt. eigenvalues -- -0.03254 -0.00126 0.04102 0.10686 0.11061 Alpha virt. eigenvalues -- 0.12533 0.13476 0.18044 0.18291 0.18839 Alpha virt. eigenvalues -- 0.19609 0.21469 0.22200 0.25502 0.29099 Alpha virt. eigenvalues -- 0.31791 0.32074 0.33356 0.33582 0.37197 Alpha virt. eigenvalues -- 0.48364 0.51344 0.53322 0.53782 0.53787 Alpha virt. eigenvalues -- 0.53931 0.56824 0.57110 0.59088 0.60241 Alpha virt. eigenvalues -- 0.60414 0.62635 0.63090 0.63271 0.63336 Alpha virt. eigenvalues -- 0.63543 0.64424 0.64766 0.65062 0.69596 Alpha virt. eigenvalues -- 0.71183 0.71267 0.77855 0.83152 0.83505 Alpha virt. eigenvalues -- 0.84301 0.84667 0.85154 0.85989 0.86678 Alpha virt. eigenvalues -- 0.90310 0.90653 0.94847 0.95646 0.96273 Alpha virt. eigenvalues -- 1.00757 1.01232 1.06546 1.07163 1.07733 Alpha virt. eigenvalues -- 1.10208 1.17422 1.20436 1.20998 1.24573 Alpha virt. eigenvalues -- 1.24986 1.29746 1.33076 1.33890 1.36360 Alpha virt. eigenvalues -- 1.36434 1.41513 1.41591 1.42636 1.45028 Alpha virt. eigenvalues -- 1.45893 1.47650 1.50696 1.55164 1.73075 Alpha virt. eigenvalues -- 1.76767 1.76942 1.83003 1.86466 1.88649 Alpha virt. eigenvalues -- 1.89464 1.89721 1.90410 1.92724 1.94000 Alpha virt. eigenvalues -- 1.94331 1.98427 2.00417 2.00480 2.01330 Alpha virt. eigenvalues -- 2.04404 2.05336 2.07080 2.11194 2.19199 Alpha virt. eigenvalues -- 2.24052 2.27043 2.30265 2.30370 2.31539 Alpha virt. eigenvalues -- 2.34128 2.35174 2.39330 2.40806 2.42937 Alpha virt. eigenvalues -- 2.43548 2.43767 2.46697 2.47687 2.48444 Alpha virt. eigenvalues -- 2.51971 2.55364 2.57466 2.58673 2.61406 Alpha virt. eigenvalues -- 2.62693 2.62832 2.64212 2.65016 2.65422 Alpha virt. eigenvalues -- 2.72599 2.75677 2.75825 2.77851 2.84036 Alpha virt. eigenvalues -- 2.87431 3.00281 3.05467 3.10771 3.18682 Alpha virt. eigenvalues -- 3.20437 3.27298 3.27687 3.28520 3.30770 Alpha virt. eigenvalues -- 3.39685 3.44839 3.51138 3.51797 3.84316 Alpha virt. eigenvalues -- 3.93767 4.14654 4.17425 4.18597 4.19066 Alpha virt. eigenvalues -- 4.22821 4.38110 4.44722 4.53571 4.67893 Alpha virt. eigenvalues -- 4.96007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985340 0.537711 -0.035261 -0.059023 0.477924 0.374097 2 C 0.537711 4.873278 0.506397 -0.035261 -0.023755 -0.039202 3 C -0.035261 0.506397 4.873277 0.537711 -0.034003 0.004077 4 C -0.059023 -0.035261 0.537711 4.985340 -0.037688 0.000523 5 C 0.477924 -0.023755 -0.034003 -0.037688 4.707391 -0.038912 6 H 0.374097 -0.039202 0.004077 0.000523 -0.038912 0.576153 7 H -0.032616 0.375549 -0.037396 0.003835 0.002721 -0.004939 8 H 0.003835 -0.037396 0.375549 -0.032616 0.000955 -0.000176 9 C 0.012087 -0.000406 0.007240 -0.077799 -0.037688 -0.000182 10 C -0.000406 0.000065 -0.000372 0.007240 -0.034003 0.000014 11 C 0.007240 -0.000372 0.000065 -0.000406 -0.023755 0.000161 12 C -0.077800 0.007240 -0.000406 0.012087 0.477924 -0.006855 13 C -0.037688 -0.034003 -0.023755 0.477924 0.529935 0.004107 14 H 0.000523 0.004077 -0.039202 0.374097 0.004107 0.000019 15 H -0.000182 0.000014 0.000161 -0.006855 0.004107 0.000002 16 H 0.000010 0.000000 0.000003 -0.000187 0.000955 0.000000 17 H -0.000187 0.000003 0.000000 0.000010 0.002721 -0.000010 18 H -0.006855 0.000161 0.000014 -0.000182 -0.038912 0.005561 7 8 9 10 11 12 1 C -0.032616 0.003835 0.012087 -0.000406 0.007240 -0.077800 2 C 0.375549 -0.037396 -0.000406 0.000065 -0.000372 0.007240 3 C -0.037396 0.375549 0.007240 -0.000372 0.000065 -0.000406 4 C 0.003835 -0.032616 -0.077799 0.007240 -0.000406 0.012087 5 C 0.002721 0.000955 -0.037688 -0.034003 -0.023755 0.477924 6 H -0.004939 -0.000176 -0.000182 0.000014 0.000161 -0.006855 7 H 0.569483 -0.004529 0.000010 0.000000 0.000003 -0.000187 8 H -0.004529 0.569483 -0.000187 0.000003 0.000000 0.000010 9 C 0.000010 -0.000187 4.985340 0.537710 -0.035261 -0.059023 10 C 0.000000 0.000003 0.537710 4.873278 0.506397 -0.035261 11 C 0.000003 0.000000 -0.035261 0.506397 4.873278 0.537710 12 C -0.000187 0.000010 -0.059023 -0.035261 0.537710 4.985340 13 C 0.000955 0.002721 0.477925 -0.023755 -0.034003 -0.037688 14 H -0.000176 -0.004939 -0.006855 0.000161 0.000014 -0.000182 15 H 0.000000 -0.000010 0.374097 -0.039202 0.004077 0.000523 16 H 0.000000 0.000000 -0.032616 0.375549 -0.037396 0.003835 17 H 0.000000 0.000000 0.003835 -0.037396 0.375549 -0.032616 18 H -0.000010 0.000000 0.000523 0.004077 -0.039202 0.374097 13 14 15 16 17 18 1 C -0.037688 0.000523 -0.000182 0.000010 -0.000187 -0.006855 2 C -0.034003 0.004077 0.000014 0.000000 0.000003 0.000161 3 C -0.023755 -0.039202 0.000161 0.000003 0.000000 0.000014 4 C 0.477924 0.374097 -0.006855 -0.000187 0.000010 -0.000182 5 C 0.529935 0.004107 0.004107 0.000955 0.002721 -0.038912 6 H 0.004107 0.000019 0.000002 0.000000 -0.000010 0.005561 7 H 0.000955 -0.000176 0.000000 0.000000 0.000000 -0.000010 8 H 0.002721 -0.004939 -0.000010 0.000000 0.000000 0.000000 9 C 0.477925 -0.006855 0.374097 -0.032616 0.003835 0.000523 10 C -0.023755 0.000161 -0.039202 0.375549 -0.037396 0.004077 11 C -0.034003 0.000014 0.004077 -0.037396 0.375549 -0.039202 12 C -0.037688 -0.000182 0.000523 0.003835 -0.032616 0.374097 13 C 4.707391 -0.038912 -0.038912 0.002721 0.000955 0.004107 14 H -0.038912 0.576153 0.005561 -0.000010 0.000000 0.000002 15 H -0.038912 0.005561 0.576153 -0.004939 -0.000176 0.000019 16 H 0.002721 -0.000010 -0.004939 0.569483 -0.004529 -0.000176 17 H 0.000955 0.000000 -0.000176 -0.004529 0.569483 -0.004939 18 H 0.004107 0.000002 0.000019 -0.000176 -0.004939 0.576153 Mulliken atomic charges: 1 1 C -0.148749 2 C -0.134100 3 C -0.134100 4 C -0.148749 5 C 0.059973 6 H 0.125563 7 H 0.127299 8 H 0.127299 9 C -0.148749 10 C -0.134100 11 C -0.134100 12 C -0.148749 13 C 0.059973 14 H 0.125563 15 H 0.125563 16 H 0.127299 17 H 0.127299 18 H 0.125563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023186 2 C -0.006801 3 C -0.006800 4 C -0.023186 5 C 0.059973 9 C -0.023186 10 C -0.006801 11 C -0.006801 12 C -0.023186 13 C 0.059973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1283.6828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8544 YY= -50.1327 ZZ= -62.5069 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3103 YY= 4.0320 ZZ= -8.3422 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1052.8137 YYYY= -466.7684 ZZZZ= -65.0662 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.0001 YYYZ= -0.0008 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -258.0134 XXZZ= -230.0723 YYZZ= -106.8536 XXYZ= 0.0009 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 4.584818732187D+02 E-N=-1.809874107118D+03 KE= 3.820495223061D+02 Leave Link 601 at Tue Apr 29 00:31:11 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C10H8\LMC\29-Apr-2014\0\\#P BE1PBE TD(NStates=10) 6-31G** geom=allcheck guess=read\\Naftaleno MP2| 4-31G**\\0,1\C,0,0.0002961128,-0.0005267416,0.0001721398\C,0,-0.002397 7544,0.0001306967,1.3758714701\C,0,1.2142716754,0.000188089,2.09084213 97\C,0,2.414785045,-0.0003512376,1.4190366112\C,0,1.2189771013,-0.0010 615467,-0.7210465219\H,0,-0.9330467805,-0.0005548209,-0.5502665423\H,0 ,-0.9404707853,0.0005499683,1.9152188356\H,0,1.1995843616,0.0007166082 ,3.1728130507\C,0,3.670486619,-0.001586921,-0.7177982503\C,0,3.6731801 166,-0.0022345701,-2.0934976406\C,0,2.4565108714,-0.0022933629,-2.8084 682317\C,0,1.2559972455,-0.0017646072,-2.1366624142\C,0,2.4518058608,- 0.0010552583,0.0034201274\H,0,3.3498434739,-0.000307611,1.9665561343\H ,0,4.6038282799,-0.0015571623,-0.1673573293\H,0,4.6112524349,-0.002643 2891,-2.6328461587\H,0,2.4711999204,-0.0028119702,-3.8904390419\H,0,0. 3209385469,-0.0018090627,-2.684181544\\Version=EM64L-G09RevA.01\State= 1-A\HF=-385.442804\RMSD=3.699e-09\PG=C01 [X(C10H8)]\\@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 30 minutes 19.7 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 29 00:31:12 2014.