Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/13275/Gau-1622933.inp" -scrdir="/scratch/13275/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1622935. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jan-2025 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=90gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) int=ult rafine FREQ=(anharmonic,vibrot) ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- 2-mercaptoethanol C1 H-bond --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.31915 0.45353 -0.61165 S -2.69334 -0.74277 -0.33495 H -2.79377 -0.56571 0.99472 H -1.61233 1.43413 -0.23519 H -1.22978 0.51596 -1.69723 O 0.44 -1.24799 -0.50334 H -0.29243 -1.87279 -0.40524 H -0.08547 -0.02591 1.09497 H 0.77987 0.72288 -0.25339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 estimate D2E/DX2 ! ! R2 R(1,7) 1.4158 estimate D2E/DX2 ! ! R3 R(1,9) 1.0986 estimate D2E/DX2 ! ! R4 R(1,10) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.8429 estimate D2E/DX2 ! ! R6 R(2,5) 1.0905 estimate D2E/DX2 ! ! R7 R(2,6) 1.091 estimate D2E/DX2 ! ! R8 R(3,4) 1.3452 estimate D2E/DX2 ! ! R9 R(7,8) 0.9677 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.8838 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.8701 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.1405 estimate D2E/DX2 ! ! A4 A(7,1,9) 110.9612 estimate D2E/DX2 ! ! A5 A(7,1,10) 106.1879 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.5853 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.0933 estimate D2E/DX2 ! ! A8 A(1,2,5) 111.2199 estimate D2E/DX2 ! ! A9 A(1,2,6) 110.2222 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.3547 estimate D2E/DX2 ! ! A11 A(3,2,6) 104.3375 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.3033 estimate D2E/DX2 ! ! A13 A(2,3,4) 96.8142 estimate D2E/DX2 ! ! A14 A(1,7,8) 107.3298 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 58.7522 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -177.7401 estimate D2E/DX2 ! ! D3 D(7,1,2,6) -57.6046 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -65.6792 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 57.8286 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 177.964 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 176.5793 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -59.9129 estimate D2E/DX2 ! ! D9 D(10,1,2,6) 60.2225 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -52.2539 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 71.5784 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -171.7997 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 68.1707 estimate D2E/DX2 ! ! D14 D(5,2,3,4) -56.3585 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -172.0383 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. 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 -1.319148 0.453526 -0.611654 3 16 0 -2.693340 -0.742773 -0.334945 4 1 0 -2.793774 -0.565709 0.994715 5 1 0 -1.612325 1.434127 -0.235190 6 1 0 -1.229777 0.515963 -1.697233 7 8 0 0.440001 -1.247988 -0.503335 8 1 0 -0.292427 -1.872787 -0.405240 9 1 0 -0.085468 -0.025905 1.094970 10 1 0 0.779866 0.722877 -0.253386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523141 0.000000 3 S 2.813891 1.842852 0.000000 4 H 3.019049 2.407028 1.345152 0.000000 5 H 2.170628 1.090530 2.432578 2.628275 0.000000 6 H 2.158511 1.091040 2.362681 3.295859 1.768315 7 O 1.415776 2.449793 3.178274 3.628630 3.387873 8 H 1.938315 2.551175 2.654479 3.150407 3.564650 9 H 1.098606 2.159719 3.059339 2.763397 2.496460 10 H 1.093136 2.146338 3.770669 3.998639 2.495753 6 7 8 9 10 6 H 0.000000 7 O 2.706487 0.000000 8 H 2.872977 0.967702 0.000000 9 H 3.065854 2.079467 2.388396 0.000000 10 H 2.483178 2.015513 2.812533 1.768486 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255291 0.450918 0.322788 2 6 0 -0.063857 0.904444 -0.288866 3 16 0 -1.438049 -0.291855 -0.012157 4 1 0 -1.538483 -0.114791 1.317503 5 1 0 -0.357034 1.885045 0.087598 6 1 0 0.025514 0.966881 -1.374445 7 8 0 1.695292 -0.797070 -0.180547 8 1 0 0.962864 -1.421869 -0.082452 9 1 0 1.169823 0.425013 1.417758 10 1 0 2.035157 1.173795 0.069402 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1433970 3.4046800 2.9183590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5582063752 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959815 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85797 -19.12742 -10.23001 -10.21498 -7.94432 Alpha occ. eigenvalues -- -5.90811 -5.90460 -5.89833 -1.03140 -0.80658 Alpha occ. eigenvalues -- -0.71160 -0.62218 -0.52125 -0.47717 -0.45454 Alpha occ. eigenvalues -- -0.43479 -0.39117 -0.35786 -0.33481 -0.28963 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01277 0.00237 0.01920 0.02299 0.03155 Alpha virt. eigenvalues -- 0.04910 0.06415 0.06537 0.07303 0.08575 Alpha virt. eigenvalues -- 0.09392 0.10642 0.12059 0.13103 0.15571 Alpha virt. eigenvalues -- 0.16742 0.17597 0.18881 0.21049 0.21951 Alpha virt. eigenvalues -- 0.23826 0.24243 0.26891 0.27559 0.29682 Alpha virt. eigenvalues -- 0.31081 0.31403 0.33256 0.34801 0.36983 Alpha virt. eigenvalues -- 0.40479 0.41719 0.43521 0.45684 0.49224 Alpha virt. eigenvalues -- 0.50539 0.52295 0.55526 0.59733 0.60208 Alpha virt. eigenvalues -- 0.62940 0.64424 0.67274 0.68758 0.70431 Alpha virt. eigenvalues -- 0.76733 0.78394 0.82020 0.85792 0.88483 Alpha virt. eigenvalues -- 0.93035 0.96819 1.02604 1.05304 1.08241 Alpha virt. eigenvalues -- 1.10880 1.17095 1.20317 1.23605 1.30034 Alpha virt. eigenvalues -- 1.31361 1.39279 1.45812 1.46757 1.50579 Alpha virt. eigenvalues -- 1.52074 1.59864 1.66867 1.68658 1.72119 Alpha virt. eigenvalues -- 1.75002 1.78044 1.80774 1.86977 1.88747 Alpha virt. eigenvalues -- 1.95144 2.04411 2.08137 2.10659 2.15022 Alpha virt. eigenvalues -- 2.17226 2.20185 2.24325 2.25306 2.26291 Alpha virt. eigenvalues -- 2.29906 2.32300 2.33594 2.37784 2.41590 Alpha virt. eigenvalues -- 2.46391 2.52992 2.62131 2.69568 2.71408 Alpha virt. eigenvalues -- 2.74257 2.78363 2.81281 2.97008 3.13703 Alpha virt. eigenvalues -- 3.21231 3.26284 3.29546 3.34776 3.38802 Alpha virt. eigenvalues -- 3.40810 3.47738 3.51329 3.52466 3.55450 Alpha virt. eigenvalues -- 3.73664 3.90265 4.18932 4.20554 4.39392 Alpha virt. eigenvalues -- 5.03699 5.40734 5.74877 6.87712 6.98875 Alpha virt. eigenvalues -- 7.02741 7.15381 7.31663 7.91468 17.32770 Alpha virt. eigenvalues -- 17.37052 17.55809 23.83882 23.93539 49.93793 Alpha virt. eigenvalues -- 189.07377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005030 0.086592 0.080785 -0.005866 -0.005148 -0.033118 2 C 0.086592 5.311038 0.037381 -0.006457 0.365192 0.419327 3 S 0.080785 0.037381 15.914429 0.274849 -0.041838 -0.044027 4 H -0.005866 -0.006457 0.274849 0.647804 -0.008292 0.005165 5 H -0.005148 0.365192 -0.041838 -0.008292 0.588806 -0.031231 6 H -0.033118 0.419327 -0.044027 0.005165 -0.031231 0.541133 7 O 0.181981 0.036946 -0.065450 -0.000333 0.003979 -0.006266 8 H -0.011584 -0.030622 0.036350 -0.001617 0.000643 -0.000683 9 H 0.386786 0.005521 -0.029604 0.003184 -0.005095 0.006371 10 H 0.430046 -0.058472 0.017798 -0.000080 -0.001687 -0.006238 7 8 9 10 1 C 0.181981 -0.011584 0.386786 0.430046 2 C 0.036946 -0.030622 0.005521 -0.058472 3 S -0.065450 0.036350 -0.029604 0.017798 4 H -0.000333 -0.001617 0.003184 -0.000080 5 H 0.003979 0.000643 -0.005095 -0.001687 6 H -0.006266 -0.000683 0.006371 -0.006238 7 O 8.076519 0.277446 -0.048185 -0.058368 8 H 0.277446 0.457076 -0.006088 0.009413 9 H -0.048185 -0.006088 0.632490 -0.048441 10 H -0.058368 0.009413 -0.048441 0.603744 Mulliken charges: 1 1 C -0.115505 2 C -0.166445 3 S -0.180673 4 H 0.091642 5 H 0.134671 6 H 0.149567 7 O -0.398270 8 H 0.269666 9 H 0.103060 10 H 0.112286 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099842 2 C 0.117792 3 S -0.089030 7 O -0.128604 Electronic spatial extent (au): = 441.3027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6616 Y= 1.5302 Z= 1.0912 Tot= 1.9924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6679 YY= -31.6922 ZZ= -31.3692 XY= 2.8310 XZ= -0.7060 YZ= -0.5367 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4248 YY= 2.5509 ZZ= 2.8739 XY= 2.8310 XZ= -0.7060 YZ= -0.5367 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7617 YYY= -2.9337 ZZZ= 0.7841 XYY= 2.4000 XXY= 4.5152 XXZ= 5.2120 XZZ= -1.4348 YZZ= -0.0458 YYZ= -0.2199 XYZ= -0.4172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5627 YYYY= -124.7803 ZZZZ= -64.4337 XXXY= 19.3820 XXXZ= -6.9759 YYYX= -7.2182 YYYZ= 1.7589 ZZZX= -3.1821 ZZZY= -1.2305 XXYY= -89.9052 XXZZ= -75.2519 YYZZ= -34.6694 XXYZ= -2.0048 YYXZ= -1.5969 ZZXY= 0.0739 N-N= 1.675582063752D+02 E-N=-1.644957021492D+03 KE= 5.521084395754D+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 0.000011118 -0.000068473 0.000046037 2 6 0.000054409 0.000119349 -0.000051828 3 16 -0.000053546 -0.000060922 0.000013314 4 1 0.000002066 -0.000003304 -0.000002113 5 1 0.000004864 -0.000003799 0.000003888 6 1 -0.000037771 -0.000013878 0.000010460 7 8 0.000035590 0.000030488 0.000001163 8 1 -0.000003370 0.000023261 0.000008950 9 1 -0.000019684 0.000002918 -0.000015528 10 1 0.000006325 -0.000025638 -0.000014342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119349 RMS 0.000036401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081351 RMS 0.000024739 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00460 0.01483 0.04597 0.04819 Eigenvalues --- 0.05648 0.05917 0.11564 0.11724 0.13899 Eigenvalues --- 0.14016 0.16000 0.16000 0.22054 0.22057 Eigenvalues --- 0.23012 0.26014 0.30066 0.33837 0.34453 Eigenvalues --- 0.34693 0.34751 0.43103 0.53849 RFO step: Lambda=-1.33400762D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043729 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87832 0.00005 0.00000 0.00016 0.00016 2.87848 R2 2.67543 -0.00004 0.00000 -0.00009 -0.00009 2.67533 R3 2.07606 -0.00001 0.00000 -0.00004 -0.00004 2.07602 R4 2.06573 -0.00001 0.00000 -0.00003 -0.00003 2.06570 R5 3.48249 0.00008 0.00000 0.00035 0.00035 3.48284 R6 2.06080 -0.00000 0.00000 -0.00001 -0.00001 2.06079 R7 2.06177 -0.00001 0.00000 -0.00004 -0.00004 2.06172 R8 2.54197 -0.00000 0.00000 -0.00001 -0.00001 2.54196 R9 1.82869 -0.00001 0.00000 -0.00002 -0.00002 1.82867 A1 1.97019 0.00005 0.00000 0.00020 0.00020 1.97039 A2 1.91759 -0.00003 0.00000 -0.00016 -0.00016 1.91744 A3 1.90486 0.00001 0.00000 0.00005 0.00005 1.90491 A4 1.93664 0.00000 0.00000 0.00008 0.00008 1.93672 A5 1.85333 -0.00004 0.00000 -0.00029 -0.00029 1.85303 A6 1.87772 0.00001 0.00000 0.00012 0.00012 1.87784 A7 1.97385 -0.00004 0.00000 -0.00021 -0.00021 1.97364 A8 1.94115 -0.00000 0.00000 -0.00004 -0.00004 1.94112 A9 1.92374 0.00005 0.00000 0.00034 0.00034 1.92408 A10 1.90860 0.00002 0.00000 0.00004 0.00004 1.90863 A11 1.82103 -0.00002 0.00000 -0.00021 -0.00021 1.82082 A12 1.89025 -0.00001 0.00000 0.00008 0.00008 1.89033 A13 1.68973 0.00000 0.00000 0.00001 0.00001 1.68974 A14 1.87326 -0.00004 0.00000 -0.00026 -0.00026 1.87300 D1 1.02542 0.00001 0.00000 0.00033 0.00033 1.02575 D2 -3.10215 0.00000 0.00000 0.00019 0.00019 -3.10196 D3 -1.00539 0.00002 0.00000 0.00050 0.00050 -1.00489 D4 -1.14632 -0.00000 0.00000 0.00020 0.00020 -1.14612 D5 1.00930 -0.00001 0.00000 0.00006 0.00006 1.00936 D6 3.10606 0.00001 0.00000 0.00037 0.00037 3.10642 D7 3.08189 -0.00001 0.00000 0.00011 0.00011 3.08200 D8 -1.04568 -0.00001 0.00000 -0.00002 -0.00002 -1.04570 D9 1.05108 0.00001 0.00000 0.00028 0.00028 1.05137 D10 -0.91200 0.00001 0.00000 -0.00004 -0.00004 -0.91204 D11 1.24928 -0.00000 0.00000 -0.00004 -0.00004 1.24924 D12 -2.99847 -0.00001 0.00000 -0.00002 -0.00002 -2.99849 D13 1.18980 -0.00002 0.00000 -0.00119 -0.00119 1.18861 D14 -0.98364 0.00000 0.00000 -0.00102 -0.00102 -0.98467 D15 -3.00263 0.00001 0.00000 -0.00102 -0.00102 -3.00366 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.001486 0.000006 NO RMS Displacement 0.000437 0.000004 NO Predicted change in Energy=-6.670201D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000111 -0.000051 0.000066 2 6 0 -1.319134 0.453749 -0.611865 3 16 0 -2.693572 -0.742505 -0.334941 4 1 0 -2.792988 -0.566343 0.994910 5 1 0 -1.612143 1.434418 -0.235463 6 1 0 -1.230012 0.515943 -1.697457 7 8 0 0.440058 -1.247971 -0.503152 8 1 0 -0.292511 -1.872608 -0.405186 9 1 0 -0.085957 -0.025909 1.094986 10 1 0 0.779977 0.722607 -0.253196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523225 0.000000 3 S 2.813929 1.843039 0.000000 4 H 3.018370 2.407189 1.345146 0.000000 5 H 2.170673 1.090525 2.432772 2.628926 0.000000 6 H 2.158816 1.091018 2.362658 3.295918 1.768346 7 O 1.415726 2.449984 3.178589 3.627863 3.387978 8 H 1.938091 2.551197 2.654649 3.149441 3.564640 9 H 1.098584 2.159661 3.059061 2.762263 2.496375 10 H 1.093122 2.146438 3.770780 3.998154 2.495842 6 7 8 9 10 6 H 0.000000 7 O 2.706822 0.000000 8 H 2.872986 0.967691 0.000000 9 H 3.065974 2.079464 2.388195 0.000000 10 H 2.483678 2.015242 2.812201 1.768534 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255237 0.450774 0.322909 2 6 0 -0.063863 0.904629 -0.288813 3 16 0 -1.438168 -0.291845 -0.012179 4 1 0 -1.537529 -0.116098 1.317730 5 1 0 -0.356949 1.885155 0.087903 6 1 0 0.025195 0.967163 -1.374391 7 8 0 1.695503 -0.796948 -0.180713 8 1 0 0.963002 -1.421688 -0.082897 9 1 0 1.169453 0.424575 1.417825 10 1 0 2.035241 1.173587 0.069826 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1429544 3.4042260 2.9180782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5525899608 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000127 -0.000010 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959883 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019888 -0.000004138 -0.000007868 2 6 0.000033052 0.000043770 -0.000007867 3 16 -0.000016043 -0.000031219 0.000002738 4 1 -0.000000674 0.000004299 0.000001118 5 1 0.000001356 -0.000005795 0.000006022 6 1 -0.000009783 -0.000008550 0.000003210 7 8 -0.000013781 0.000004142 0.000008337 8 1 0.000000174 -0.000014099 -0.000005267 9 1 -0.000011252 0.000002610 -0.000002637 10 1 -0.000002938 0.000008979 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043770 RMS 0.000013896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030105 RMS 0.000008757 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.82D-08 DEPred=-6.67D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.19D-03 DXMaxT set to 1.00D-01 ITU= 0 0 Eigenvalues --- 0.00270 0.00459 0.01485 0.04562 0.04932 Eigenvalues --- 0.05119 0.06017 0.10790 0.11834 0.12846 Eigenvalues --- 0.13977 0.15985 0.17621 0.19270 0.22379 Eigenvalues --- 0.23144 0.26025 0.31021 0.33821 0.34528 Eigenvalues --- 0.34637 0.34762 0.43494 0.54116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.62934724D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.29198 0.70802 Iteration 1 RMS(Cart)= 0.00036621 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87848 -0.00001 -0.00011 0.00013 0.00002 2.87849 R2 2.67533 0.00000 0.00007 -0.00008 -0.00002 2.67532 R3 2.07602 -0.00000 0.00003 -0.00005 -0.00002 2.07601 R4 2.06570 0.00000 0.00002 -0.00002 0.00000 2.06570 R5 3.48284 0.00003 -0.00025 0.00048 0.00023 3.48307 R6 2.06079 -0.00000 0.00001 -0.00002 -0.00001 2.06078 R7 2.06172 -0.00000 0.00003 -0.00005 -0.00002 2.06170 R8 2.54196 0.00000 0.00001 -0.00001 0.00000 2.54196 R9 1.82867 0.00001 0.00001 -0.00000 0.00001 1.82868 A1 1.97039 -0.00000 -0.00014 0.00017 0.00003 1.97043 A2 1.91744 -0.00001 0.00011 -0.00029 -0.00018 1.91725 A3 1.90491 -0.00000 -0.00004 0.00007 0.00003 1.90494 A4 1.93672 0.00001 -0.00006 0.00008 0.00003 1.93674 A5 1.85303 0.00001 0.00021 -0.00016 0.00005 1.85308 A6 1.87784 0.00000 -0.00008 0.00014 0.00005 1.87789 A7 1.97364 -0.00002 0.00015 -0.00031 -0.00017 1.97348 A8 1.94112 0.00000 0.00003 -0.00003 -0.00000 1.94112 A9 1.92408 0.00001 -0.00024 0.00041 0.00017 1.92425 A10 1.90863 0.00001 -0.00002 0.00005 0.00003 1.90866 A11 1.82082 -0.00000 0.00015 -0.00028 -0.00013 1.82069 A12 1.89033 0.00000 -0.00006 0.00017 0.00011 1.89044 A13 1.68974 -0.00001 -0.00001 -0.00003 -0.00004 1.68970 A14 1.87300 0.00002 0.00018 -0.00011 0.00007 1.87308 D1 1.02575 -0.00001 -0.00023 0.00021 -0.00002 1.02573 D2 -3.10196 -0.00001 -0.00013 0.00003 -0.00011 -3.10207 D3 -1.00489 0.00000 -0.00035 0.00049 0.00014 -1.00475 D4 -1.14612 -0.00000 -0.00014 0.00020 0.00006 -1.14606 D5 1.00936 -0.00000 -0.00004 0.00001 -0.00003 1.00933 D6 3.10642 0.00001 -0.00026 0.00048 0.00022 3.10665 D7 3.08200 0.00000 -0.00008 0.00016 0.00008 3.08209 D8 -1.04570 -0.00000 0.00002 -0.00002 -0.00001 -1.04571 D9 1.05137 0.00001 -0.00020 0.00044 0.00024 1.05161 D10 -0.91204 0.00001 0.00003 0.00013 0.00015 -0.91189 D11 1.24924 -0.00001 0.00003 -0.00007 -0.00004 1.24920 D12 -2.99849 0.00000 0.00001 0.00005 0.00006 -2.99843 D13 1.18861 0.00000 0.00084 0.00030 0.00114 1.18975 D14 -0.98467 0.00001 0.00072 0.00052 0.00124 -0.98342 D15 -3.00366 0.00000 0.00072 0.00045 0.00117 -3.00249 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.001316 0.000006 NO RMS Displacement 0.000366 0.000004 NO Predicted change in Energy=-1.814715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000005 -0.000075 0.000025 2 6 0 -1.319068 0.453708 -0.611828 3 16 0 -2.693337 -0.742896 -0.334767 4 1 0 -2.793615 -0.565646 0.994876 5 1 0 -1.612155 1.434291 -0.235278 6 1 0 -1.230211 0.515884 -1.697430 7 8 0 0.440240 -1.247938 -0.503250 8 1 0 -0.292297 -1.872648 -0.405446 9 1 0 -0.086009 -0.026015 1.094922 10 1 0 0.780056 0.722666 -0.253123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523233 0.000000 3 S 2.813887 1.843160 0.000000 4 H 3.018925 2.407254 1.345148 0.000000 5 H 2.170675 1.090519 2.432898 2.628474 0.000000 6 H 2.158934 1.091005 2.362650 3.295823 1.768400 7 O 1.415717 2.450011 3.178484 3.628735 3.387991 8 H 1.938137 2.551232 2.654492 3.150515 3.564663 9 H 1.098576 2.159529 3.058772 2.762669 2.496206 10 H 1.093123 2.146469 3.770808 3.998546 2.495877 6 7 8 9 10 6 H 0.000000 7 O 2.706942 0.000000 8 H 2.872975 0.967697 0.000000 9 H 3.065954 2.079468 2.388244 0.000000 10 H 2.483939 2.015271 2.812258 1.768563 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255253 0.450845 0.322753 2 6 0 -0.063813 0.904650 -0.289101 3 16 0 -1.438102 -0.291932 -0.012039 4 1 0 -1.538377 -0.114680 1.317603 5 1 0 -0.356884 1.885237 0.087450 6 1 0 0.025046 0.966824 -1.374702 7 8 0 1.695467 -0.797025 -0.180522 8 1 0 0.962920 -1.421723 -0.082718 9 1 0 1.169238 0.424907 1.417649 10 1 0 2.035315 1.173573 0.069605 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1418126 3.4043565 2.9180998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5512017021 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000004 0.000004 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959893 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001679 0.000001606 -0.000007618 2 6 0.000011548 -0.000002938 -0.000003090 3 16 -0.000005515 0.000004383 0.000003801 4 1 0.000002595 -0.000004843 -0.000000543 5 1 -0.000005606 -0.000005576 0.000000303 6 1 0.000004761 0.000001685 -0.000000961 7 8 -0.000008936 0.000004086 -0.000000557 8 1 0.000000786 -0.000004058 0.000003722 9 1 0.000002850 0.000001009 0.000003669 10 1 -0.000000804 0.000004645 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011548 RMS 0.000004370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008629 RMS 0.000003593 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.34D-09 DEPred=-1.81D-08 R= 5.15D-01 Trust test= 5.15D-01 RLast= 2.14D-03 DXMaxT set to 1.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00371 0.00523 0.01516 0.04012 0.04842 Eigenvalues --- 0.05144 0.06008 0.10459 0.11846 0.13189 Eigenvalues --- 0.14036 0.16046 0.17409 0.18230 0.22381 Eigenvalues --- 0.23358 0.26034 0.31380 0.33894 0.34552 Eigenvalues --- 0.34613 0.34828 0.43424 0.54113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.51237830D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56597 0.62909 -0.19505 Iteration 1 RMS(Cart)= 0.00031421 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87849 -0.00001 0.00002 -0.00004 -0.00002 2.87848 R2 2.67532 -0.00000 -0.00001 0.00001 -0.00000 2.67531 R3 2.07601 0.00000 -0.00000 0.00001 0.00000 2.07601 R4 2.06570 0.00000 -0.00001 0.00001 0.00000 2.06571 R5 3.48307 0.00000 -0.00003 0.00006 0.00003 3.48310 R6 2.06078 -0.00000 0.00000 -0.00001 -0.00001 2.06078 R7 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R8 2.54196 -0.00000 -0.00000 0.00000 -0.00000 2.54196 R9 1.82868 0.00000 -0.00001 0.00001 0.00001 1.82869 A1 1.97043 -0.00001 0.00002 -0.00004 -0.00002 1.97041 A2 1.91725 0.00001 0.00005 -0.00005 -0.00001 1.91725 A3 1.90494 -0.00000 -0.00000 0.00000 -0.00000 1.90494 A4 1.93674 -0.00000 0.00001 -0.00002 -0.00001 1.93673 A5 1.85308 0.00001 -0.00008 0.00013 0.00005 1.85313 A6 1.87789 -0.00000 -0.00000 -0.00001 -0.00001 1.87789 A7 1.97348 0.00000 0.00003 -0.00005 -0.00001 1.97346 A8 1.94112 0.00000 -0.00001 0.00001 0.00000 1.94112 A9 1.92425 -0.00000 -0.00001 0.00001 0.00001 1.92426 A10 1.90866 -0.00000 -0.00000 -0.00002 -0.00002 1.90864 A11 1.82069 0.00000 0.00002 -0.00001 0.00001 1.82070 A12 1.89044 0.00000 -0.00003 0.00005 0.00002 1.89046 A13 1.68970 0.00000 0.00002 -0.00001 0.00001 1.68970 A14 1.87308 0.00000 -0.00008 0.00011 0.00003 1.87311 D1 1.02573 -0.00000 0.00007 -0.00027 -0.00019 1.02553 D2 -3.10207 -0.00000 0.00008 -0.00032 -0.00023 -3.10230 D3 -1.00475 -0.00000 0.00004 -0.00024 -0.00020 -1.00495 D4 -1.14606 0.00000 0.00001 -0.00017 -0.00016 -1.14622 D5 1.00933 -0.00000 0.00002 -0.00022 -0.00020 1.00913 D6 3.10665 -0.00000 -0.00002 -0.00014 -0.00017 3.10648 D7 3.08209 0.00000 -0.00001 -0.00013 -0.00015 3.08194 D8 -1.04571 -0.00000 -0.00000 -0.00019 -0.00019 -1.04589 D9 1.05161 -0.00000 -0.00005 -0.00011 -0.00016 1.05145 D10 -0.91189 -0.00000 -0.00007 0.00001 -0.00006 -0.91195 D11 1.24920 -0.00000 0.00001 -0.00011 -0.00010 1.24910 D12 -2.99843 -0.00000 -0.00003 -0.00005 -0.00008 -2.99851 D13 1.18975 -0.00000 -0.00073 -0.00000 -0.00073 1.18902 D14 -0.98342 -0.00000 -0.00074 0.00003 -0.00071 -0.98413 D15 -3.00249 -0.00000 -0.00071 -0.00002 -0.00072 -3.00321 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001126 0.000006 NO RMS Displacement 0.000314 0.000004 NO Predicted change in Energy=-7.321675D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000042 -0.000033 0.000012 2 6 0 -1.319054 0.453827 -0.611895 3 16 0 -2.693390 -0.742743 -0.334922 4 1 0 -2.793075 -0.566242 0.994863 5 1 0 -1.612136 1.434393 -0.235307 6 1 0 -1.230143 0.516038 -1.697489 7 8 0 0.440010 -1.248022 -0.503104 8 1 0 -0.292579 -1.872653 -0.405164 9 1 0 -0.086071 -0.025838 1.094913 10 1 0 0.780087 0.722602 -0.253205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523224 0.000000 3 S 2.813881 1.843175 0.000000 4 H 3.018502 2.407271 1.345146 0.000000 5 H 2.170667 1.090515 2.432890 2.628779 0.000000 6 H 2.158932 1.091005 2.362671 3.295884 1.768409 7 O 1.415715 2.449986 3.178332 3.627888 3.387974 8 H 1.938157 2.551254 2.654341 3.149487 3.564636 9 H 1.098578 2.159518 3.058839 2.762231 2.496123 10 H 1.093125 2.146460 3.770804 3.998285 2.495936 6 7 8 9 10 6 H 0.000000 7 O 2.707005 0.000000 8 H 2.873148 0.967700 0.000000 9 H 3.065948 2.079460 2.388222 0.000000 10 H 2.483878 2.015307 2.812304 1.768563 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255272 0.450751 0.322869 2 6 0 -0.063774 0.904804 -0.288823 3 16 0 -1.438087 -0.291869 -0.012180 4 1 0 -1.537708 -0.115811 1.317669 5 1 0 -0.356845 1.885242 0.088105 6 1 0 0.025083 0.967376 -1.374401 7 8 0 1.695309 -0.797068 -0.180684 8 1 0 0.962730 -1.421737 -0.082915 9 1 0 1.169297 0.424581 1.417765 10 1 0 2.035383 1.173476 0.069853 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1409495 3.4046280 2.9182355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5527544283 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000158 0.000005 0.000017 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959896 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005587 -0.000006180 -0.000005248 2 6 0.000001834 -0.000004074 0.000000420 3 16 0.000000202 0.000002103 0.000000680 4 1 -0.000000207 0.000001011 0.000000855 5 1 -0.000003880 -0.000002193 0.000000370 6 1 0.000002018 0.000000113 -0.000000892 7 8 0.000002454 0.000004980 0.000000296 8 1 -0.000000291 0.000002074 -0.000000256 9 1 0.000003343 0.000002376 0.000003425 10 1 0.000000115 -0.000000210 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000002663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005800 RMS 0.000002249 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.62D-09 DEPred=-7.32D-09 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.38D-03 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00392 0.00691 0.01645 0.04068 0.05078 Eigenvalues --- 0.05355 0.05983 0.10939 0.12011 0.13588 Eigenvalues --- 0.14221 0.16095 0.17678 0.18435 0.22351 Eigenvalues --- 0.23253 0.26047 0.30973 0.33900 0.34538 Eigenvalues --- 0.34614 0.34747 0.43490 0.54110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.57724686D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.78314 0.18245 0.00580 0.02861 Iteration 1 RMS(Cart)= 0.00007913 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87848 -0.00000 -0.00000 -0.00001 -0.00001 2.87847 R2 2.67531 -0.00001 0.00000 -0.00001 -0.00001 2.67531 R3 2.07601 0.00000 0.00000 0.00001 0.00001 2.07602 R4 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R5 3.48310 -0.00000 -0.00002 0.00001 -0.00002 3.48308 R6 2.06078 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R7 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R8 2.54196 0.00000 0.00000 0.00000 0.00000 2.54196 R9 1.82869 -0.00000 -0.00000 0.00000 -0.00000 1.82869 A1 1.97041 -0.00000 -0.00000 -0.00000 -0.00000 1.97040 A2 1.91725 0.00000 0.00001 0.00002 0.00003 1.91728 A3 1.90494 0.00000 -0.00000 -0.00001 -0.00001 1.90493 A4 1.93673 0.00000 -0.00000 0.00001 0.00001 1.93675 A5 1.85313 -0.00000 -0.00000 -0.00001 -0.00001 1.85312 A6 1.87789 -0.00000 -0.00000 -0.00002 -0.00002 1.87786 A7 1.97346 0.00001 0.00001 0.00001 0.00002 1.97349 A8 1.94112 0.00000 0.00000 0.00001 0.00001 1.94113 A9 1.92426 -0.00000 -0.00002 -0.00000 -0.00002 1.92424 A10 1.90864 -0.00001 0.00000 -0.00004 -0.00004 1.90860 A11 1.82070 0.00000 0.00001 0.00002 0.00003 1.82072 A12 1.89046 0.00000 -0.00001 0.00001 -0.00000 1.89046 A13 1.68970 -0.00000 -0.00000 -0.00000 -0.00000 1.68970 A14 1.87311 -0.00000 -0.00000 -0.00001 -0.00001 1.87309 D1 1.02553 0.00000 0.00003 0.00003 0.00007 1.02560 D2 -3.10230 0.00000 0.00005 -0.00001 0.00004 -3.10226 D3 -1.00495 0.00000 0.00002 0.00001 0.00003 -1.00492 D4 -1.14622 0.00000 0.00003 0.00000 0.00003 -1.14619 D5 1.00913 -0.00000 0.00004 -0.00004 0.00000 1.00914 D6 3.10648 -0.00000 0.00002 -0.00002 -0.00001 3.10647 D7 3.08194 0.00000 0.00003 0.00002 0.00004 3.08198 D8 -1.04589 -0.00000 0.00004 -0.00003 0.00002 -1.04588 D9 1.05145 -0.00000 0.00002 -0.00001 0.00001 1.05146 D10 -0.91195 -0.00000 0.00001 -0.00001 -0.00000 -0.91195 D11 1.24910 0.00000 0.00002 0.00002 0.00004 1.24915 D12 -2.99851 0.00000 0.00002 0.00000 0.00002 -2.99849 D13 1.18902 0.00000 0.00015 -0.00000 0.00015 1.18917 D14 -0.98413 0.00000 0.00014 0.00001 0.00015 -0.98398 D15 -3.00321 0.00000 0.00015 0.00001 0.00015 -3.00306 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-8.807106D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000047 0.000017 2 6 0 -1.319056 0.453786 -0.611879 3 16 0 -2.693397 -0.742762 -0.334890 4 1 0 -2.793208 -0.566094 0.994865 5 1 0 -1.612164 1.434343 -0.235293 6 1 0 -1.230128 0.516004 -1.697474 7 8 0 0.440062 -1.247996 -0.503147 8 1 0 -0.292511 -1.872649 -0.405228 9 1 0 -0.086025 -0.025872 1.094925 10 1 0 0.780069 0.722618 -0.253194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523220 0.000000 3 S 2.813893 1.843167 0.000000 4 H 3.018601 2.407261 1.345147 0.000000 5 H 2.170670 1.090515 2.432852 2.628668 0.000000 6 H 2.158915 1.091007 2.362686 3.295883 1.768409 7 O 1.415711 2.449976 3.178387 3.628094 3.387967 8 H 1.938144 2.551234 2.654402 3.149735 3.564625 9 H 1.098583 2.159540 3.058871 2.762371 2.496158 10 H 1.093125 2.146451 3.770807 3.998342 2.495927 6 7 8 9 10 6 H 0.000000 7 O 2.706963 0.000000 8 H 2.873097 0.967699 0.000000 9 H 3.065957 2.079468 2.388237 0.000000 10 H 2.483853 2.015293 2.812286 1.768553 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255266 0.450758 0.322876 2 6 0 -0.063775 0.904759 -0.288853 3 16 0 -1.438101 -0.291878 -0.012174 4 1 0 -1.537878 -0.115596 1.317634 5 1 0 -0.356880 1.885205 0.088026 6 1 0 0.025124 0.967293 -1.374432 7 8 0 1.695357 -0.797043 -0.180662 8 1 0 0.962791 -1.421728 -0.082904 9 1 0 1.169304 0.424614 1.417778 10 1 0 2.035357 1.173502 0.069854 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1413866 3.4045249 2.9181906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5524167807 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000018 0.000004 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959897 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001083 -0.000001204 -0.000002314 2 6 0.000001757 0.000000361 0.000000558 3 16 -0.000000861 -0.000001198 0.000000322 4 1 0.000000602 -0.000000030 0.000000207 5 1 -0.000001506 -0.000000610 -0.000000299 6 1 0.000000048 -0.000000564 0.000000251 7 8 -0.000000403 0.000001213 0.000000725 8 1 0.000000671 0.000000024 0.000000185 9 1 0.000000819 0.000000809 0.000000370 10 1 -0.000000043 0.000001199 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001195 RMS 0.000000491 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-09 DEPred=-8.81D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.94D-04 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00385 0.00703 0.01649 0.04088 0.05106 Eigenvalues --- 0.05355 0.05984 0.10951 0.11563 0.12623 Eigenvalues --- 0.14064 0.15989 0.17993 0.18813 0.21752 Eigenvalues --- 0.23382 0.26060 0.30755 0.33739 0.34573 Eigenvalues --- 0.34617 0.34813 0.43292 0.54126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.77059216D-11. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.84623780D-03 Quartic linear search produced a step of 0.06814. Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87847 -0.00000 -0.00000 -0.00000 -0.00000 2.87846 R2 2.67531 -0.00000 -0.00000 -0.00000 -0.00000 2.67530 R3 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 R4 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R5 3.48308 0.00000 -0.00000 0.00001 0.00000 3.48309 R6 2.06077 -0.00000 -0.00000 -0.00000 -0.00000 2.06077 R7 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 1.82869 -0.00000 -0.00000 0.00000 -0.00000 1.82869 A1 1.97040 -0.00000 -0.00000 0.00000 -0.00000 1.97040 A2 1.91728 0.00000 0.00000 0.00000 0.00001 1.91728 A3 1.90493 -0.00000 -0.00000 -0.00000 -0.00000 1.90493 A4 1.93675 -0.00000 0.00000 -0.00000 0.00000 1.93675 A5 1.85312 0.00000 -0.00000 0.00000 0.00000 1.85312 A6 1.87786 -0.00000 -0.00000 -0.00001 -0.00001 1.87786 A7 1.97349 0.00000 0.00000 0.00000 0.00000 1.97349 A8 1.94113 0.00000 0.00000 0.00001 0.00001 1.94114 A9 1.92424 -0.00000 -0.00000 -0.00000 -0.00001 1.92423 A10 1.90860 -0.00000 -0.00000 -0.00001 -0.00001 1.90859 A11 1.82072 0.00000 0.00000 -0.00000 0.00000 1.82072 A12 1.89046 0.00000 -0.00000 0.00000 0.00000 1.89046 A13 1.68970 -0.00000 -0.00000 -0.00001 -0.00001 1.68969 A14 1.87309 0.00000 -0.00000 0.00000 0.00000 1.87309 D1 1.02560 -0.00000 0.00000 -0.00001 -0.00001 1.02559 D2 -3.10226 -0.00000 0.00000 -0.00002 -0.00001 -3.10227 D3 -1.00492 -0.00000 0.00000 -0.00001 -0.00001 -1.00493 D4 -1.14619 -0.00000 0.00000 -0.00002 -0.00001 -1.14620 D5 1.00914 -0.00000 0.00000 -0.00002 -0.00002 1.00912 D6 3.10647 -0.00000 -0.00000 -0.00001 -0.00001 3.10646 D7 3.08198 0.00000 0.00000 -0.00001 -0.00001 3.08198 D8 -1.04588 0.00000 0.00000 -0.00001 -0.00001 -1.04589 D9 1.05146 0.00000 0.00000 -0.00001 -0.00001 1.05145 D10 -0.91195 -0.00000 -0.00000 0.00000 -0.00000 -0.91195 D11 1.24915 0.00000 0.00000 0.00000 0.00001 1.24915 D12 -2.99849 -0.00000 0.00000 -0.00000 -0.00000 -2.99849 D13 1.18917 0.00000 0.00001 -0.00000 0.00001 1.18918 D14 -0.98398 -0.00000 0.00001 -0.00001 0.00000 -0.98398 D15 -3.00306 -0.00000 0.00001 -0.00001 0.00000 -3.00305 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.552639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000033 -0.000048 0.000015 2 6 0 -1.319054 0.453785 -0.611876 3 16 0 -2.693399 -0.742765 -0.334895 4 1 0 -2.793208 -0.566090 0.994858 5 1 0 -1.612175 1.434337 -0.235287 6 1 0 -1.230122 0.516008 -1.697470 7 8 0 0.440058 -1.247998 -0.503147 8 1 0 -0.292515 -1.872650 -0.405223 9 1 0 -0.086014 -0.025868 1.094925 10 1 0 0.780069 0.722618 -0.253199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523218 0.000000 3 S 2.813896 1.843169 0.000000 4 H 3.018600 2.407254 1.345147 0.000000 5 H 2.170675 1.090514 2.432846 2.628651 0.000000 6 H 2.158909 1.091006 2.362689 3.295877 1.768410 7 O 1.415709 2.449972 3.178383 3.628089 3.387968 8 H 1.938144 2.551233 2.654398 3.149729 3.564624 9 H 1.098584 2.159543 3.058886 2.762382 2.496163 10 H 1.093126 2.146449 3.770809 3.998341 2.495936 6 7 8 9 10 6 H 0.000000 7 O 2.706958 0.000000 8 H 2.873098 0.967699 0.000000 9 H 3.065955 2.079468 2.388240 0.000000 10 H 2.483843 2.015294 2.812288 1.768550 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255269 0.450757 0.322872 2 6 0 -0.063772 0.904759 -0.288852 3 16 0 -1.438102 -0.291877 -0.012174 4 1 0 -1.537875 -0.115584 1.317632 5 1 0 -0.356887 1.885202 0.088028 6 1 0 0.025130 0.967294 -1.374430 7 8 0 1.695352 -0.797046 -0.180661 8 1 0 0.962785 -1.421729 -0.082896 9 1 0 1.169320 0.424623 1.417776 10 1 0 2.035361 1.173500 0.069843 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1413875 3.4045283 2.9181909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5524454536 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959897 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000212 -0.000000022 -0.000000277 2 6 0.000000329 -0.000000015 -0.000000222 3 16 -0.000000015 -0.000000909 0.000000646 4 1 0.000000178 -0.000000410 0.000000320 5 1 -0.000000592 -0.000000307 -0.000000288 6 1 -0.000000386 -0.000000359 -0.000000182 7 8 0.000000192 0.000000601 0.000000210 8 1 0.000000546 0.000000116 0.000000204 9 1 0.000000242 0.000000586 -0.000000056 10 1 -0.000000282 0.000000720 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000909 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000125 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.99D-11 DEPred=-3.55D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.28D-05 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00400 0.00695 0.01638 0.04035 0.05072 Eigenvalues --- 0.05258 0.05977 0.10979 0.11010 0.12412 Eigenvalues --- 0.14052 0.16415 0.17918 0.19117 0.21587 Eigenvalues --- 0.23620 0.26056 0.30247 0.33724 0.34484 Eigenvalues --- 0.34657 0.34922 0.43147 0.54130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.16311258D-12. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.00106516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87846 -0.00000 0.00000 -0.00000 -0.00000 2.87846 R2 2.67530 -0.00000 0.00000 -0.00000 -0.00000 2.67530 R3 2.07602 0.00000 0.00000 0.00000 0.00000 2.07602 R4 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R5 3.48309 0.00000 0.00000 0.00000 0.00000 3.48309 R6 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R7 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 1.82869 0.00000 0.00000 0.00000 0.00000 1.82869 A1 1.97040 -0.00000 0.00000 -0.00000 -0.00000 1.97040 A2 1.91728 0.00000 0.00000 0.00000 0.00000 1.91728 A3 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A4 1.93675 0.00000 0.00000 0.00000 0.00000 1.93675 A5 1.85312 0.00000 0.00000 0.00000 0.00000 1.85312 A6 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A7 1.97349 -0.00000 0.00000 -0.00000 -0.00000 1.97349 A8 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A9 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A10 1.90859 -0.00000 0.00000 -0.00000 -0.00000 1.90859 A11 1.82072 0.00000 0.00000 0.00000 0.00000 1.82073 A12 1.89046 -0.00000 0.00000 0.00000 0.00000 1.89046 A13 1.68969 0.00000 0.00000 0.00000 0.00000 1.68969 A14 1.87309 0.00000 0.00000 0.00000 0.00000 1.87310 D1 1.02559 0.00000 0.00000 0.00000 0.00000 1.02559 D2 -3.10227 -0.00000 0.00000 0.00000 0.00000 -3.10227 D3 -1.00493 0.00000 0.00000 0.00000 0.00000 -1.00493 D4 -1.14620 0.00000 0.00000 0.00000 0.00000 -1.14620 D5 1.00912 -0.00000 0.00000 -0.00000 -0.00000 1.00912 D6 3.10646 -0.00000 0.00000 0.00000 0.00000 3.10646 D7 3.08198 0.00000 0.00000 0.00000 0.00000 3.08198 D8 -1.04589 0.00000 0.00000 0.00000 0.00000 -1.04589 D9 1.05145 0.00000 0.00000 0.00000 0.00000 1.05145 D10 -0.91195 0.00000 0.00000 0.00000 0.00000 -0.91195 D11 1.24915 0.00000 0.00000 0.00000 0.00000 1.24916 D12 -2.99849 0.00000 0.00000 0.00000 0.00000 -2.99849 D13 1.18918 0.00000 0.00000 0.00001 0.00001 1.18919 D14 -0.98398 0.00000 0.00000 0.00001 0.00001 -0.98397 D15 -3.00305 0.00000 0.00000 0.00001 0.00001 -3.00304 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.156398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 -0.000048 0.000015 2 6 0 -1.319053 0.453784 -0.611876 3 16 0 -2.693398 -0.742768 -0.334892 4 1 0 -2.793216 -0.566083 0.994859 5 1 0 -1.612176 1.434335 -0.235287 6 1 0 -1.230121 0.516007 -1.697470 7 8 0 0.440060 -1.247997 -0.503148 8 1 0 -0.292513 -1.872649 -0.405228 9 1 0 -0.086012 -0.025869 1.094925 10 1 0 0.780069 0.722620 -0.253197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523217 0.000000 3 S 2.813896 1.843171 0.000000 4 H 3.018606 2.407256 1.345147 0.000000 5 H 2.170675 1.090514 2.432846 2.628648 0.000000 6 H 2.158909 1.091006 2.362692 3.295880 1.768410 7 O 1.415708 2.449971 3.178383 3.628099 3.387968 8 H 1.938144 2.551231 2.654397 3.149741 3.564623 9 H 1.098584 2.159544 3.058885 2.762390 2.496164 10 H 1.093126 2.146448 3.770810 3.998345 2.495936 6 7 8 9 10 6 H 0.000000 7 O 2.706957 0.000000 8 H 2.873095 0.967700 0.000000 9 H 3.065956 2.079468 2.388241 0.000000 10 H 2.483843 2.015294 2.812289 1.768549 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255269 0.450757 0.322873 2 6 0 -0.063770 0.904759 -0.288853 3 16 0 -1.438102 -0.291878 -0.012174 4 1 0 -1.537885 -0.115574 1.317630 5 1 0 -0.356886 1.885201 0.088025 6 1 0 0.025133 0.967293 -1.374432 7 8 0 1.695352 -0.797046 -0.180660 8 1 0 0.962784 -1.421729 -0.082898 9 1 0 1.169319 0.424622 1.417777 10 1 0 2.035361 1.173500 0.069846 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1413881 3.4045270 2.9181906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5524254173 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959897 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000135 0.000000399 -0.000000069 2 6 -0.000000249 -0.000000183 0.000000035 3 16 0.000000227 -0.000000654 0.000000271 4 1 0.000000341 -0.000000363 0.000000340 5 1 -0.000000524 -0.000000274 -0.000000287 6 1 -0.000000473 -0.000000483 -0.000000056 7 8 0.000000375 0.000000292 0.000000067 8 1 0.000000583 0.000000183 0.000000311 9 1 0.000000143 0.000000543 -0.000000192 10 1 -0.000000287 0.000000540 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000654 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000038 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 DE= 1.85D-11 DEPred=-3.16D-12 R=-5.87D+00 Trust test=-5.87D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 Eigenvalues --- 0.00398 0.00694 0.01638 0.04119 0.05029 Eigenvalues --- 0.05382 0.05976 0.10900 0.11076 0.12586 Eigenvalues --- 0.14082 0.16444 0.17717 0.18444 0.21792 Eigenvalues --- 0.23756 0.26059 0.30336 0.33791 0.34439 Eigenvalues --- 0.34653 0.35015 0.43295 0.54156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.58469859D-13. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.97852278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87846 -0.00000 0.00000 -0.00000 -0.00000 2.87846 R2 2.67530 0.00000 0.00000 0.00000 0.00000 2.67530 R3 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 R4 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R5 3.48309 -0.00000 0.00000 -0.00000 -0.00000 3.48309 R6 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R7 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R8 2.54196 -0.00000 0.00000 0.00000 0.00000 2.54196 R9 1.82869 -0.00000 0.00000 -0.00000 -0.00000 1.82869 A1 1.97040 0.00000 0.00000 0.00000 0.00000 1.97040 A2 1.91728 0.00000 0.00000 0.00000 0.00000 1.91728 A3 1.90493 -0.00000 0.00000 -0.00000 -0.00000 1.90493 A4 1.93675 -0.00000 0.00000 -0.00000 -0.00000 1.93675 A5 1.85312 -0.00000 0.00000 -0.00000 -0.00000 1.85312 A6 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A7 1.97349 -0.00000 0.00000 -0.00000 -0.00000 1.97349 A8 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A9 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A10 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A11 1.82073 -0.00000 0.00000 -0.00000 -0.00000 1.82072 A12 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89046 A13 1.68969 -0.00000 0.00000 -0.00000 -0.00000 1.68969 A14 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87309 D1 1.02559 -0.00000 0.00000 -0.00000 -0.00000 1.02559 D2 -3.10227 0.00000 0.00000 -0.00000 -0.00000 -3.10227 D3 -1.00493 0.00000 0.00000 -0.00000 -0.00000 -1.00493 D4 -1.14620 -0.00000 0.00000 -0.00000 -0.00000 -1.14620 D5 1.00912 0.00000 0.00000 -0.00000 -0.00000 1.00912 D6 3.10646 0.00000 0.00000 -0.00000 -0.00000 3.10646 D7 3.08198 -0.00000 0.00000 -0.00000 -0.00000 3.08198 D8 -1.04589 -0.00000 0.00000 -0.00000 -0.00000 -1.04589 D9 1.05145 0.00000 0.00000 -0.00000 -0.00000 1.05145 D10 -0.91195 -0.00000 0.00000 0.00000 0.00000 -0.91195 D11 1.24916 0.00000 0.00000 0.00000 0.00000 1.24916 D12 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D13 1.18919 -0.00000 0.00000 -0.00000 -0.00000 1.18919 D14 -0.98397 -0.00000 0.00000 -0.00000 -0.00000 -0.98397 D15 -3.00304 0.00000 0.00000 -0.00000 -0.00000 -3.00304 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.998872D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4157 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8432 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,6) 1.091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3451 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9677 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.8956 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8523 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.1445 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.9674 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.176 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0726 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.2191 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.2503 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.3539 -DE/DX = 0.0 ! ! A11 A(3,2,6) 104.3199 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.3154 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.8123 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.3204 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 58.7622 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.7472 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.5783 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -65.6725 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 57.8182 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 177.987 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 176.5844 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -59.925 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 60.2439 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.251 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 71.5715 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -171.8008 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 68.1354 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -56.3774 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -172.0617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 -0.000048 0.000015 2 6 0 -1.319053 0.453784 -0.611876 3 16 0 -2.693398 -0.742768 -0.334892 4 1 0 -2.793216 -0.566083 0.994859 5 1 0 -1.612176 1.434335 -0.235287 6 1 0 -1.230121 0.516007 -1.697470 7 8 0 0.440060 -1.247997 -0.503148 8 1 0 -0.292513 -1.872649 -0.405228 9 1 0 -0.086012 -0.025869 1.094925 10 1 0 0.780069 0.722620 -0.253197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523217 0.000000 3 S 2.813896 1.843171 0.000000 4 H 3.018606 2.407256 1.345147 0.000000 5 H 2.170675 1.090514 2.432846 2.628648 0.000000 6 H 2.158909 1.091006 2.362692 3.295880 1.768410 7 O 1.415708 2.449971 3.178383 3.628099 3.387968 8 H 1.938144 2.551231 2.654397 3.149741 3.564623 9 H 1.098584 2.159544 3.058885 2.762390 2.496164 10 H 1.093126 2.146448 3.770810 3.998345 2.495936 6 7 8 9 10 6 H 0.000000 7 O 2.706957 0.000000 8 H 2.873095 0.967700 0.000000 9 H 3.065956 2.079468 2.388241 0.000000 10 H 2.483843 2.015294 2.812289 1.768549 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255269 0.450757 0.322873 2 6 0 -0.063770 0.904759 -0.288853 3 16 0 -1.438102 -0.291878 -0.012174 4 1 0 -1.537885 -0.115574 1.317630 5 1 0 -0.356886 1.885201 0.088025 6 1 0 0.025133 0.967293 -1.374432 7 8 0 1.695352 -0.797046 -0.180660 8 1 0 0.962784 -1.421729 -0.082898 9 1 0 1.169319 0.424622 1.417777 10 1 0 2.035361 1.173500 0.069846 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1413881 3.4045270 2.9181906 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85797 -19.12743 -10.23001 -10.21500 -7.94431 Alpha occ. eigenvalues -- -5.90811 -5.90459 -5.89832 -1.03143 -0.80654 Alpha occ. eigenvalues -- -0.71158 -0.62220 -0.52127 -0.47716 -0.45452 Alpha occ. eigenvalues -- -0.43478 -0.39118 -0.35789 -0.33479 -0.28963 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01277 0.00234 0.01920 0.02299 0.03155 Alpha virt. eigenvalues -- 0.04910 0.06415 0.06538 0.07303 0.08570 Alpha virt. eigenvalues -- 0.09392 0.10642 0.12054 0.13103 0.15573 Alpha virt. eigenvalues -- 0.16741 0.17597 0.18883 0.21049 0.21953 Alpha virt. eigenvalues -- 0.23828 0.24242 0.26890 0.27558 0.29683 Alpha virt. eigenvalues -- 0.31080 0.31401 0.33256 0.34799 0.36986 Alpha virt. eigenvalues -- 0.40476 0.41715 0.43520 0.45683 0.49222 Alpha virt. eigenvalues -- 0.50539 0.52296 0.55529 0.59732 0.60206 Alpha virt. eigenvalues -- 0.62941 0.64424 0.67273 0.68757 0.70427 Alpha virt. eigenvalues -- 0.76726 0.78388 0.82017 0.85800 0.88485 Alpha virt. eigenvalues -- 0.93031 0.96820 1.02606 1.05302 1.08238 Alpha virt. eigenvalues -- 1.10880 1.17090 1.20311 1.23600 1.30031 Alpha virt. eigenvalues -- 1.31355 1.39280 1.45815 1.46759 1.50578 Alpha virt. eigenvalues -- 1.52078 1.59859 1.66870 1.68658 1.72117 Alpha virt. eigenvalues -- 1.75006 1.78045 1.80766 1.86975 1.88738 Alpha virt. eigenvalues -- 1.95143 2.04412 2.08137 2.10661 2.15028 Alpha virt. eigenvalues -- 2.17227 2.20194 2.24324 2.25301 2.26286 Alpha virt. eigenvalues -- 2.29913 2.32302 2.33599 2.37780 2.41596 Alpha virt. eigenvalues -- 2.46384 2.52996 2.62136 2.69565 2.71408 Alpha virt. eigenvalues -- 2.74256 2.78358 2.81270 2.97013 3.13689 Alpha virt. eigenvalues -- 3.21222 3.26268 3.29539 3.34771 3.38807 Alpha virt. eigenvalues -- 3.40806 3.47727 3.51326 3.52467 3.55450 Alpha virt. eigenvalues -- 3.73670 3.90265 4.18934 4.20560 4.39369 Alpha virt. eigenvalues -- 5.03697 5.40748 5.74881 6.87710 6.98877 Alpha virt. eigenvalues -- 7.02738 7.15382 7.31662 7.91459 17.32769 Alpha virt. eigenvalues -- 17.37052 17.55806 23.83877 23.93546 49.93792 Alpha virt. eigenvalues -- 189.07368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004768 0.086630 0.080938 -0.005857 -0.005130 -0.033090 2 C 0.086630 5.311132 0.037292 -0.006446 0.365160 0.419307 3 S 0.080938 0.037292 15.914414 0.274819 -0.041804 -0.044025 4 H -0.005857 -0.006446 0.274819 0.647804 -0.008282 0.005163 5 H -0.005130 0.365160 -0.041804 -0.008282 0.588761 -0.031229 6 H -0.033090 0.419307 -0.044025 0.005163 -0.031229 0.541118 7 O 0.181976 0.036965 -0.065472 -0.000333 0.003974 -0.006251 8 H -0.011552 -0.030633 0.036349 -0.001619 0.000643 -0.000683 9 H 0.386792 0.005509 -0.029629 0.003187 -0.005096 0.006369 10 H 0.430077 -0.058480 0.017793 -0.000080 -0.001687 -0.006229 7 8 9 10 1 C 0.181976 -0.011552 0.386792 0.430077 2 C 0.036965 -0.030633 0.005509 -0.058480 3 S -0.065472 0.036349 -0.029629 0.017793 4 H -0.000333 -0.001619 0.003187 -0.000080 5 H 0.003974 0.000643 -0.005096 -0.001687 6 H -0.006251 -0.000683 0.006369 -0.006229 7 O 8.076514 0.277434 -0.048183 -0.058408 8 H 0.277434 0.457074 -0.006091 0.009419 9 H -0.048183 -0.006091 0.632516 -0.048429 10 H -0.058408 0.009419 -0.048429 0.603748 Mulliken charges: 1 1 C -0.115552 2 C -0.166436 3 S -0.180673 4 H 0.091644 5 H 0.134691 6 H 0.149550 7 O -0.398216 8 H 0.269659 9 H 0.103056 10 H 0.112277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099782 2 C 0.117805 3 S -0.089029 7 O -0.128558 Electronic spatial extent (au): = 441.3220 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6611 Y= 1.5298 Z= 1.0910 Tot= 1.9919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6702 YY= -31.6927 ZZ= -31.3683 XY= 2.8317 XZ= -0.7043 YZ= -0.5376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4265 YY= 2.5511 ZZ= 2.8754 XY= 2.8317 XZ= -0.7043 YZ= -0.5376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7711 YYY= -2.9316 ZZZ= 0.7835 XYY= 2.3987 XXY= 4.5123 XXZ= 5.2073 XZZ= -1.4363 YZZ= -0.0469 YYZ= -0.2199 XYZ= -0.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5803 YYYY= -124.7969 ZZZZ= -64.4353 XXXY= 19.3855 XXXZ= -6.9613 YYYX= -7.2164 YYYZ= 1.7621 ZZZX= -3.1801 ZZZY= -1.2351 XXYY= -89.9104 XXZZ= -75.2566 YYZZ= -34.6705 XXYZ= -2.0075 YYXZ= -1.5994 ZZXY= 0.0741 N-N= 1.675524254173D+02 E-N=-1.644945193473D+03 KE= 5.521082333840D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\10-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTigh t) int=ultrafine FREQ=(anharmonic,vibrot)\\2-mercaptoethanol C1 H-bond \\0,1\C,-0.0000323772,-0.0000481186,0.0000154287\C,-1.3190532938,0.453 7839484,-0.6118763038\S,-2.6933975299,-0.7427682227,-0.3348917579\H,-2 .793215561,-0.5660834988,0.9948594709\H,-1.6121759453,1.434335203,-0.2 352869092\H,-1.2301206253,0.5160066081,-1.697469947\O,0.4400595734,-1. 2479966415,-0.5031482617\H,-0.2925134875,-1.8726490363,-0.4052275692\H ,-0.0860119397,-0.0258691265,1.0949250868\H,0.7800691863,0.7226198849, -0.2531972376\\Version=ES64L-G16RevC.01\State=1-A\HF=-553.3159599\RMSD =7.359e-09\RMSF=3.508e-07\Dipole=-0.2600978,0.6020049,0.4290572\Quadru pole=-4.0344143,1.8964062,2.1380081,2.1051703,-0.5243798,-0.3995439\PG =C01 [X(C2H6O1S1)]\\@ The archive entry for this job was punched. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 5 minutes 27.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 10 07:08:15 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/13275/Gau-1622935.chk" --------------------------- 2-mercaptoethanol C1 H-bond --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000323772,-0.0000481186,0.0000154287 C,0,-1.3190532938,0.4537839484,-0.6118763038 S,0,-2.6933975299,-0.7427682227,-0.3348917579 H,0,-2.793215561,-0.5660834988,0.9948594709 H,0,-1.6121759453,1.434335203,-0.2352869092 H,0,-1.2301206253,0.5160066081,-1.697469947 O,0,0.4400595734,-1.2479966415,-0.5031482617 H,0,-0.2925134875,-1.8726490363,-0.4052275692 H,0,-0.0860119397,-0.0258691265,1.0949250868 H,0,0.7800691863,0.7226198849,-0.2531972376 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4157 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8432 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.091 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3451 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9677 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.8956 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.8523 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.1445 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 110.9674 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 106.176 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 107.5932 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.0726 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 111.2191 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.2503 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.3539 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 104.3199 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.3154 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 96.8123 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 107.3204 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 58.7622 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -177.7472 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) -57.5783 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -65.6725 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 57.8182 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 177.987 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 176.5844 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -59.925 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) 60.2439 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -52.251 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 71.5715 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -171.8008 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 68.1354 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) -56.3774 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -172.0617 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 -0.000048 0.000015 2 6 0 -1.319053 0.453784 -0.611876 3 16 0 -2.693398 -0.742768 -0.334892 4 1 0 -2.793216 -0.566083 0.994859 5 1 0 -1.612176 1.434335 -0.235287 6 1 0 -1.230121 0.516007 -1.697470 7 8 0 0.440060 -1.247997 -0.503148 8 1 0 -0.292513 -1.872649 -0.405228 9 1 0 -0.086012 -0.025869 1.094925 10 1 0 0.780069 0.722620 -0.253197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523217 0.000000 3 S 2.813896 1.843171 0.000000 4 H 3.018606 2.407256 1.345147 0.000000 5 H 2.170675 1.090514 2.432846 2.628648 0.000000 6 H 2.158909 1.091006 2.362692 3.295880 1.768410 7 O 1.415708 2.449971 3.178383 3.628099 3.387968 8 H 1.938144 2.551231 2.654397 3.149741 3.564623 9 H 1.098584 2.159544 3.058885 2.762390 2.496164 10 H 1.093126 2.146448 3.770810 3.998345 2.495936 6 7 8 9 10 6 H 0.000000 7 O 2.706957 0.000000 8 H 2.873095 0.967700 0.000000 9 H 3.065956 2.079468 2.388241 0.000000 10 H 2.483843 2.015294 2.812289 1.768549 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 1.255269 0.450757 0.322873 2 6 0 -0.063770 0.904759 -0.288853 3 16 0 -1.438102 -0.291878 -0.012174 4 1 0 -1.537885 -0.115574 1.317630 5 1 0 -0.356886 1.885201 0.088025 6 1 0 0.025133 0.967293 -1.374432 7 8 0 1.695352 -0.797046 -0.180660 8 1 0 0.962784 -1.421729 -0.082898 9 1 0 1.169319 0.424622 1.417777 10 1 0 2.035361 1.173500 0.069846 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1413881 3.4045270 2.9181906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5524254173 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432991. 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(RB3LYP) = -553.315959897 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23654195D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404957. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.64D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.52D-10 4.04D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.07D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.84D-16 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85797 -19.12743 -10.23001 -10.21500 -7.94431 Alpha occ. eigenvalues -- -5.90811 -5.90459 -5.89832 -1.03143 -0.80654 Alpha occ. eigenvalues -- -0.71158 -0.62220 -0.52127 -0.47716 -0.45452 Alpha occ. eigenvalues -- -0.43478 -0.39118 -0.35789 -0.33479 -0.28963 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01277 0.00234 0.01920 0.02299 0.03155 Alpha virt. eigenvalues -- 0.04910 0.06415 0.06538 0.07303 0.08570 Alpha virt. eigenvalues -- 0.09392 0.10642 0.12054 0.13103 0.15573 Alpha virt. eigenvalues -- 0.16741 0.17597 0.18883 0.21049 0.21953 Alpha virt. eigenvalues -- 0.23828 0.24242 0.26890 0.27558 0.29683 Alpha virt. eigenvalues -- 0.31080 0.31401 0.33256 0.34799 0.36986 Alpha virt. eigenvalues -- 0.40476 0.41715 0.43520 0.45683 0.49222 Alpha virt. eigenvalues -- 0.50539 0.52296 0.55529 0.59732 0.60206 Alpha virt. eigenvalues -- 0.62941 0.64424 0.67273 0.68757 0.70427 Alpha virt. eigenvalues -- 0.76726 0.78388 0.82017 0.85800 0.88485 Alpha virt. eigenvalues -- 0.93031 0.96820 1.02606 1.05302 1.08238 Alpha virt. eigenvalues -- 1.10880 1.17090 1.20311 1.23600 1.30031 Alpha virt. eigenvalues -- 1.31355 1.39280 1.45815 1.46759 1.50578 Alpha virt. eigenvalues -- 1.52078 1.59859 1.66870 1.68658 1.72117 Alpha virt. eigenvalues -- 1.75006 1.78045 1.80766 1.86975 1.88738 Alpha virt. eigenvalues -- 1.95143 2.04412 2.08137 2.10661 2.15028 Alpha virt. eigenvalues -- 2.17227 2.20194 2.24324 2.25301 2.26286 Alpha virt. eigenvalues -- 2.29913 2.32302 2.33599 2.37780 2.41596 Alpha virt. eigenvalues -- 2.46384 2.52996 2.62136 2.69565 2.71408 Alpha virt. eigenvalues -- 2.74256 2.78358 2.81270 2.97013 3.13689 Alpha virt. eigenvalues -- 3.21222 3.26268 3.29539 3.34771 3.38807 Alpha virt. eigenvalues -- 3.40806 3.47727 3.51326 3.52467 3.55450 Alpha virt. eigenvalues -- 3.73670 3.90265 4.18934 4.20560 4.39369 Alpha virt. eigenvalues -- 5.03697 5.40748 5.74881 6.87710 6.98877 Alpha virt. eigenvalues -- 7.02738 7.15382 7.31662 7.91459 17.32769 Alpha virt. eigenvalues -- 17.37052 17.55806 23.83877 23.93546 49.93792 Alpha virt. eigenvalues -- 189.07368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004768 0.086630 0.080938 -0.005857 -0.005130 -0.033090 2 C 0.086630 5.311132 0.037292 -0.006446 0.365160 0.419307 3 S 0.080938 0.037292 15.914414 0.274819 -0.041804 -0.044025 4 H -0.005857 -0.006446 0.274819 0.647804 -0.008282 0.005163 5 H -0.005130 0.365160 -0.041804 -0.008282 0.588761 -0.031229 6 H -0.033090 0.419307 -0.044025 0.005163 -0.031229 0.541118 7 O 0.181976 0.036965 -0.065472 -0.000333 0.003974 -0.006251 8 H -0.011552 -0.030633 0.036349 -0.001619 0.000643 -0.000683 9 H 0.386792 0.005509 -0.029629 0.003187 -0.005096 0.006369 10 H 0.430077 -0.058480 0.017793 -0.000080 -0.001687 -0.006229 7 8 9 10 1 C 0.181976 -0.011552 0.386792 0.430077 2 C 0.036965 -0.030633 0.005509 -0.058480 3 S -0.065472 0.036349 -0.029629 0.017793 4 H -0.000333 -0.001619 0.003187 -0.000080 5 H 0.003974 0.000643 -0.005096 -0.001687 6 H -0.006251 -0.000683 0.006369 -0.006229 7 O 8.076513 0.277434 -0.048183 -0.058408 8 H 0.277434 0.457074 -0.006091 0.009419 9 H -0.048183 -0.006091 0.632516 -0.048429 10 H -0.058408 0.009419 -0.048429 0.603748 Mulliken charges: 1 1 C -0.115552 2 C -0.166436 3 S -0.180673 4 H 0.091644 5 H 0.134691 6 H 0.149550 7 O -0.398216 8 H 0.269659 9 H 0.103056 10 H 0.112277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099782 2 C 0.117805 3 S -0.089029 7 O -0.128557 APT charges: 1 1 C 0.430970 2 C 0.145513 3 S -0.140007 4 H 0.020861 5 H -0.034758 6 H -0.004433 7 O -0.607113 8 H 0.282289 9 H -0.063472 10 H -0.029850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337648 2 C 0.106322 3 S -0.119146 7 O -0.324824 Electronic spatial extent (au): = 441.3219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6611 Y= 1.5298 Z= 1.0910 Tot= 1.9919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6702 YY= -31.6927 ZZ= -31.3683 XY= 2.8317 XZ= -0.7043 YZ= -0.5376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4265 YY= 2.5511 ZZ= 2.8754 XY= 2.8317 XZ= -0.7043 YZ= -0.5376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7711 YYY= -2.9316 ZZZ= 0.7835 XYY= 2.3987 XXY= 4.5123 XXZ= 5.2073 XZZ= -1.4363 YZZ= -0.0469 YYZ= -0.2199 XYZ= -0.4134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5803 YYYY= -124.7969 ZZZZ= -64.4353 XXXY= 19.3855 XXXZ= -6.9613 YYYX= -7.2164 YYYZ= 1.7621 ZZZX= -3.1801 ZZZY= -1.2351 XXYY= -89.9104 XXZZ= -75.2566 YYZZ= -34.6705 XXYZ= -2.0075 YYXZ= -1.5994 ZZXY= 0.0741 N-N= 1.675524254173D+02 E-N=-1.644945191578D+03 KE= 5.521082321095D+02 Exact polarizability: 58.561 2.932 49.987 -0.835 -0.426 45.043 Approx polarizability: 77.598 5.637 72.554 -3.334 -0.463 69.393 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9059 -0.0032 -0.0011 0.0014 1.7909 5.7471 Low frequencies --- 150.6892 246.0789 273.7206 Diagonal vibrational polarizability: 9.7335414 12.4371684 13.0572203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 150.6891 246.0787 273.7206 Red. masses -- 3.5122 1.1081 2.3610 Frc consts -- 0.0470 0.0395 0.1042 IR Inten -- 5.5927 13.0614 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 -0.02 -0.01 -0.00 -0.14 -0.04 0.12 2 6 0.02 -0.14 -0.07 -0.00 -0.01 -0.04 0.03 0.02 -0.13 3 16 -0.14 0.06 0.04 -0.02 0.03 0.00 0.11 -0.01 0.04 4 1 -0.19 0.29 -0.00 0.67 -0.65 0.15 0.12 0.25 0.01 5 1 0.08 -0.05 -0.26 0.03 0.01 -0.07 -0.02 0.09 -0.36 6 1 0.11 -0.32 -0.07 -0.01 -0.05 -0.04 0.19 -0.21 -0.13 7 8 0.27 0.08 -0.08 0.03 -0.00 0.04 -0.12 0.04 -0.07 8 1 0.48 -0.16 -0.07 -0.06 0.06 -0.26 -0.15 0.05 -0.25 9 1 -0.21 -0.30 0.06 -0.08 0.01 -0.00 -0.43 -0.28 0.10 10 1 -0.09 0.07 0.34 -0.02 0.01 0.04 -0.03 -0.04 0.49 4 5 6 A A A Frequencies -- 446.9035 485.4896 636.6678 Red. masses -- 1.1775 2.0819 3.8142 Frc consts -- 0.1386 0.2891 0.9109 IR Inten -- 93.8550 34.2715 7.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.02 0.12 0.07 0.10 0.11 0.02 0.01 2 6 -0.05 0.04 -0.01 0.11 -0.10 0.04 0.20 0.28 -0.15 3 16 0.03 0.02 -0.01 -0.05 -0.01 -0.02 -0.14 -0.12 0.03 4 1 0.22 -0.15 0.03 0.08 -0.29 0.03 0.22 0.14 0.02 5 1 -0.01 0.02 0.08 0.03 0.03 -0.36 0.09 0.12 0.18 6 1 -0.06 0.12 -0.01 0.30 -0.48 0.03 0.13 0.51 -0.14 7 8 0.00 -0.01 -0.03 -0.12 0.08 -0.08 0.00 -0.02 -0.00 8 1 0.37 -0.31 0.80 -0.01 0.04 0.50 -0.01 0.03 0.20 9 1 -0.12 -0.08 -0.02 0.30 0.09 0.11 -0.22 -0.13 -0.02 10 1 -0.05 -0.04 0.06 0.09 0.05 -0.06 0.35 -0.11 0.38 7 8 9 A A A Frequencies -- 790.0183 892.4245 931.2309 Red. masses -- 1.4323 1.4408 1.8659 Frc consts -- 0.5267 0.6761 0.9533 IR Inten -- 0.5003 2.3771 22.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.10 0.18 0.08 0.04 2 6 -0.05 0.16 0.03 -0.11 0.08 0.02 -0.15 -0.06 -0.05 3 16 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.03 -0.00 4 1 -0.49 -0.44 0.03 0.53 0.47 -0.04 -0.02 -0.04 0.00 5 1 0.04 0.37 -0.45 -0.30 0.12 -0.22 -0.44 -0.16 -0.01 6 1 -0.07 -0.40 -0.01 0.28 -0.05 0.04 -0.36 0.04 -0.06 7 8 0.05 -0.06 -0.01 0.04 -0.07 -0.03 0.01 -0.06 -0.02 8 1 0.05 -0.07 -0.05 0.05 -0.09 -0.08 -0.20 0.21 0.17 9 1 0.02 -0.05 -0.01 0.38 0.06 0.12 -0.20 -0.24 -0.00 10 1 0.07 -0.07 0.02 -0.06 -0.03 -0.23 0.34 0.05 0.48 10 11 12 A A A Frequencies -- 1079.5468 1090.0633 1201.0374 Red. masses -- 4.2908 1.5522 1.1651 Frc consts -- 2.9463 1.0866 0.9902 IR Inten -- 95.1645 10.0029 25.8592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.35 0.02 0.01 0.00 -0.15 -0.03 0.05 -0.03 2 6 0.14 -0.06 0.06 -0.00 0.01 0.15 0.06 -0.01 0.07 3 16 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 0.00 -0.01 4 1 -0.07 -0.08 0.01 0.38 0.37 -0.04 0.10 0.09 -0.01 5 1 -0.03 -0.12 0.11 0.29 0.23 -0.18 -0.36 -0.10 -0.05 6 1 0.34 0.07 0.09 -0.05 -0.35 0.12 -0.16 -0.18 0.05 7 8 0.08 -0.26 -0.10 -0.00 0.01 0.04 -0.02 0.01 0.00 8 1 -0.20 0.09 0.14 -0.14 0.18 0.12 0.30 -0.38 -0.23 9 1 -0.32 0.13 -0.03 -0.23 -0.33 -0.17 -0.26 0.27 -0.04 10 1 -0.31 0.50 0.16 0.00 0.16 0.28 0.42 -0.40 0.05 13 14 15 A A A Frequencies -- 1221.3658 1313.2648 1373.7311 Red. masses -- 1.1833 1.2744 1.1822 Frc consts -- 1.0400 1.2950 1.3145 IR Inten -- 1.3921 16.3984 7.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.10 0.03 0.06 -0.03 0.02 -0.10 0.00 2 6 -0.03 -0.02 -0.02 -0.13 -0.05 -0.01 -0.02 0.02 0.03 3 16 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 4 1 0.13 0.14 -0.02 -0.08 -0.07 0.01 -0.01 -0.01 0.00 5 1 0.66 0.17 0.08 0.44 0.12 0.03 -0.14 -0.02 0.03 6 1 -0.55 -0.06 -0.06 0.69 0.24 0.07 0.26 -0.09 0.05 7 8 0.00 -0.02 -0.04 -0.02 0.00 0.01 0.04 0.01 -0.04 8 1 0.02 -0.04 -0.03 0.12 -0.16 -0.10 -0.27 0.38 0.21 9 1 -0.10 0.37 0.11 -0.12 0.02 -0.04 -0.52 0.57 -0.01 10 1 0.05 -0.05 -0.03 0.32 -0.21 0.11 -0.01 -0.12 -0.14 16 17 18 A A A Frequencies -- 1421.7958 1459.5804 1505.2174 Red. masses -- 1.2420 1.0965 1.0869 Frc consts -- 1.4793 1.3763 1.4510 IR Inten -- 57.3686 10.9721 1.7545 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 -0.00 -0.02 -0.01 0.00 -0.04 -0.05 -0.05 2 6 -0.01 0.01 0.01 0.03 -0.06 0.05 -0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 5 1 -0.07 0.04 -0.11 -0.05 0.21 -0.67 -0.02 -0.00 -0.03 6 1 0.06 0.08 0.02 -0.17 0.67 0.06 0.03 0.02 0.00 7 8 -0.06 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 8 1 0.28 -0.41 -0.21 -0.06 0.08 0.05 -0.02 0.01 0.01 9 1 -0.34 0.22 -0.03 -0.03 0.03 0.00 0.48 0.52 0.03 10 1 -0.41 0.57 0.06 0.02 -0.08 -0.05 0.05 0.14 0.69 19 20 21 A A A Frequencies -- 2657.4051 2978.1449 3052.8726 Red. masses -- 1.0385 1.0706 1.0703 Frc consts -- 4.3209 5.5945 5.8772 IR Inten -- 2.4248 54.8541 3.5429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.07 -0.04 -0.03 0.02 2 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 -0.03 3 16 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.07 0.14 0.99 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 5 1 0.00 -0.00 0.00 0.00 -0.03 -0.02 0.15 -0.48 -0.20 6 1 0.00 0.00 -0.02 0.01 0.00 -0.06 -0.05 -0.02 0.54 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 9 1 0.00 -0.00 0.00 -0.08 -0.05 0.97 -0.00 0.00 -0.11 10 1 -0.00 0.00 0.00 0.15 0.14 -0.07 0.44 0.41 -0.15 22 23 24 A A A Frequencies -- 3065.4090 3109.3740 3752.4384 Red. masses -- 1.0796 1.1075 1.0654 Frc consts -- 5.9771 6.3085 8.8391 IR Inten -- 36.1867 9.4081 43.5303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 2 6 0.01 -0.04 0.02 0.02 -0.05 -0.08 0.00 0.00 -0.00 3 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 5 1 -0.14 0.44 0.18 -0.19 0.60 0.23 -0.00 -0.00 0.00 6 1 0.03 0.02 -0.41 -0.06 -0.05 0.72 -0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.04 0.01 8 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.74 0.67 -0.09 9 1 0.00 0.00 -0.15 -0.00 -0.01 0.08 -0.00 0.00 0.00 10 1 0.54 0.49 -0.18 -0.02 -0.02 0.01 0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 148.643729 530.100416 618.445290 X 0.999942 0.010474 -0.002662 Y -0.010522 0.999772 -0.018572 Z 0.002466 0.018599 0.999824 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58269 0.16339 0.14005 Rotational constants (GHZ): 12.14139 3.40453 2.91819 Zero-point vibrational energy 210150.8 (Joules/Mol) 50.22725 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.81 354.05 393.82 642.99 698.51 (Kelvin) 916.02 1136.66 1284.00 1339.83 1553.23 1568.36 1728.02 1757.27 1889.50 1976.49 2045.65 2100.01 2165.67 3823.41 4284.89 4392.40 4410.44 4473.70 5398.92 Zero-point correction= 0.080042 (Hartree/Particle) Thermal correction to Energy= 0.085412 Thermal correction to Enthalpy= 0.086356 Thermal correction to Gibbs Free Energy= 0.051653 Sum of electronic and zero-point Energies= -553.235918 Sum of electronic and thermal Energies= -553.230548 Sum of electronic and thermal Enthalpies= -553.229604 Sum of electronic and thermal Free Energies= -553.264307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.597 18.095 73.038 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.391 Vibrational 51.819 12.134 8.668 Vibration 1 0.618 1.902 2.664 Vibration 2 0.661 1.769 1.758 Vibration 3 0.676 1.722 1.573 Vibration 4 0.806 1.368 0.805 Vibration 5 0.842 1.282 0.695 Q Log10(Q) Ln(Q) Total Bot 0.174259D-23 -23.758804 -54.706668 Total V=0 0.114294D+14 13.058025 30.067213 Vib (Bot) 0.814207D-36 -36.089265 -83.098603 Vib (Bot) 1 0.134534D+01 0.128833 0.296648 Vib (Bot) 2 0.794590D+00 -0.099857 -0.229929 Vib (Bot) 3 0.704707D+00 -0.151992 -0.349974 Vib (Bot) 4 0.384685D+00 -0.414894 -0.955330 Vib (Bot) 5 0.342864D+00 -0.464878 -1.070421 Vib (V=0) 0.534028D+01 0.727564 1.675278 Vib (V=0) 1 0.193525D+01 0.286737 0.660237 Vib (V=0) 2 0.143881D+01 0.158005 0.363820 Vib (V=0) 3 0.136407D+01 0.134836 0.310471 Vib (V=0) 4 0.113086D+01 0.053408 0.122977 Vib (V=0) 5 0.110626D+01 0.043859 0.100988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.790221D+05 4.897749 11.277483 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: C1 ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.894541 Inertia moments : X= 41.62448 , Y= 148.44324 , Z= 173.18232 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.190799D-02 0.000000D+00 3 0.345677D-02 -0.332646D-01 0.000000D+00 4 0.178096D-02 0.285383D-01 0.109913D-02 0.000000D+00 5 0.572885D-02 -0.437341D-02 0.207943D-01 0.221240D-01 0.000000D+00 6 -0.102669D-02 -0.378146D-02 0.256659D-02 -0.353762D-02 0.000000D+00 7 0.150465D-01 -0.884708D-01 0.444622D+00 0.363672D+00 -0.404700D+00 8 0.388545D-01 -0.937725D+00 -0.874635D-01 -0.208642D-01 0.243970D-01 9 -0.156335D+00 -0.134909D+00 0.129443D+00 0.146081D+00 -0.155998D+00 10 0.171836D+00 0.343326D-01 -0.112209D-01 0.520037D-01 -0.600455D+00 11 -0.754518D-01 -0.194294D+00 0.101559D+00 -0.110617D+00 0.539402D-01 12 0.104025D-02 0.138517D-01 -0.330876D-01 -0.123147D-01 -0.314281D+00 13 -0.175976D+00 0.447330D-01 -0.997354D-01 0.111069D+00 -0.212422D+00 14 0.635688D-01 0.219253D-01 -0.113079D+00 0.436685D+00 0.298664D+00 15 0.908838D-01 -0.117910D-01 0.669696D-01 -0.229338D-01 0.112596D+00 16 0.112732D+00 -0.111325D-02 0.169092D+00 0.325522D-01 0.262399D+00 17 -0.322903D-01 -0.551105D-01 -0.260215D+00 0.416867D-01 -0.728698D-01 18 0.264866D-01 -0.647063D-01 0.400559D+00 -0.466078D+00 -0.260173D-01 19 0.716670D-01 0.335080D-01 0.199607D+00 -0.104560D+00 0.941642D-01 20 0.256846D+00 0.113399D-01 -0.292484D+00 0.245483D+00 -0.322113D-01 21 0.469888D+00 0.416250D-02 0.920125D-01 -0.573650D-01 0.412245D-01 22 -0.722797D-01 0.155578D-01 -0.401407D-01 0.235873D+00 0.182194D+00 23 -0.179886D+00 0.171505D-01 -0.914585D-02 0.578717D-01 -0.722296D-02 24 -0.651566D-02 0.000000D+00 -0.226826D-01 0.164329D+00 0.133201D+00 6 7 8 9 10 6 0.000000D+00 7 0.301170D-02 0.000000D+00 8 0.260005D-01 0.381114D-01 0.000000D+00 9 0.259094D-02 -0.370263D+00 0.200768D-01 0.000000D+00 10 0.605657D-02 -0.115148D-01 -0.180543D-02 -0.439220D-01 0.000000D+00 11 0.658473D-01 0.167114D+00 0.117154D+00 0.871700D-01 -0.353783D-01 12 -0.138239D+00 0.416542D-01 0.891646D-01 0.131436D-01 -0.598236D-01 13 -0.845714D-01 0.273149D+00 -0.917219D-01 0.736924D-01 -0.243473D-01 14 -0.307086D+00 -0.406306D-01 0.877282D-01 0.138528D+00 0.867533D-01 15 0.407890D-01 -0.668751D-01 -0.163374D-01 0.438502D-01 -0.470551D-01 16 0.465981D-01 0.432959D-01 -0.899959D-01 0.142872D+00 -0.697705D-01 17 -0.397665D+00 0.000000D+00 -0.102976D-02 -0.835905D-01 -0.762692D-01 18 -0.350253D+00 -0.438659D-01 -0.370404D-01 -0.268465D-01 0.659150D-01 19 -0.129064D+00 0.642822D-01 -0.373720D-01 0.383811D-01 -0.813334D-01 20 0.191276D+00 0.168907D-01 0.371111D-01 -0.134426D+00 0.157577D+00 21 0.154309D+00 0.245265D-01 0.676857D-01 -0.293512D+00 0.282018D+00 22 -0.167198D+00 0.375618D-01 -0.547575D-01 0.193731D+00 -0.154152D+00 23 0.648089D+00 -0.140427D-01 -0.201106D-01 0.102949D+00 -0.964785D-01 24 -0.124777D+00 -0.270467D-01 -0.101487D-01 0.734168D-01 0.332782D-02 11 12 13 14 15 11 0.000000D+00 12 0.958312D-01 0.000000D+00 13 0.107339D-01 -0.136885D+00 0.000000D+00 14 -0.181215D+00 -0.154136D+00 -0.211259D+00 0.000000D+00 15 0.196839D-01 -0.238361D+00 0.735169D-02 0.286121D+00 0.000000D+00 16 -0.360139D-01 -0.565212D-01 -0.740549D-01 0.180668D+00 0.144288D+00 17 0.896867D-01 0.813255D-02 0.121344D+00 -0.122224D+00 0.110618D+00 18 0.196648D-01 0.117811D+00 0.451109D-01 0.156702D+00 0.525257D-01 19 0.199998D-02 0.217799D-01 -0.219995D+00 -0.172506D+00 0.195796D-01 20 -0.254259D-02 -0.430425D-01 0.556178D-01 0.142870D+00 0.347135D+00 21 -0.156995D+00 0.287903D-01 -0.401048D+00 0.693195D-01 0.674972D-01 22 0.150293D-01 0.906729D-01 0.378538D-01 -0.113240D+00 0.389786D+00 23 0.306364D-01 0.598836D-02 0.122236D+00 0.140521D-01 -0.780533D-01 24 -0.422835D-01 0.975877D-01 0.291249D-01 0.140951D-01 0.304206D+00 16 17 18 19 20 16 0.000000D+00 17 0.768676D-01 0.000000D+00 18 -0.939845D-01 0.567727D-02 0.000000D+00 19 0.146123D+00 -0.128160D+00 0.103970D+00 0.000000D+00 20 0.764853D-01 0.428068D-01 -0.170576D-01 -0.149261D-01 0.000000D+00 21 0.200966D+00 -0.120093D-01 0.409834D-01 0.813061D-01 0.116711D+00 22 0.169487D+00 0.315251D-01 0.145589D+00 -0.253319D+00 0.163533D+00 23 -0.552788D-01 0.164188D-02 0.121995D+00 -0.112526D+00 0.568008D-01 24 0.852062D-01 0.107724D+00 0.690068D-01 -0.218000D+00 0.182836D+00 21 22 23 24 21 0.000000D+00 22 -0.607140D-01 0.000000D+00 23 0.399968D-02 0.738834D-02 0.000000D+00 24 0.383371D-01 -0.127122D+00 -0.993263D-01 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.202956D-02 0.000000D+00 3 -0.319391D-02 -0.566115D-02 0.000000D+00 4 -0.325691D-02 0.117151D-01 0.167596D-02 0.000000D+00 5 -0.156645D-02 -0.105051D-02 -0.244722D-01 -0.119404D-01 0.000000D+00 6 0.139743D-02 0.450085D-02 -0.176415D-02 0.000000D+00 0.524046D-02 7 -0.115744D-01 0.696294D-01 -0.479125D+00 -0.344665D+00 0.367860D+00 8 -0.320951D-01 -0.277092D+00 -0.976928D-02 0.351875D-01 0.354702D-02 9 0.112836D+00 -0.244814D-01 0.646809D-01 0.149009D+00 -0.375797D+00 10 -0.133623D+00 0.115733D+00 0.264724D-01 0.271847D+00 -0.460841D+00 11 0.545799D-01 0.610935D+00 -0.285628D+00 0.204923D+00 -0.209079D+00 12 -0.712211D-02 -0.181390D+00 0.382044D+00 -0.333041D+00 -0.626438D-01 13 0.124969D+00 -0.259225D+00 -0.828239D-01 -0.830217D-01 -0.226540D+00 14 -0.450983D-01 -0.227688D-01 -0.132403D+00 -0.148682D+00 -0.236437D+00 15 -0.713085D-01 0.499734D-01 -0.632761D-01 0.507954D-01 -0.740323D-01 16 -0.903692D-01 -0.167043D+00 -0.117486D+00 -0.173270D+00 -0.304557D+00 17 0.344136D-01 0.178009D+00 -0.775609D-01 0.330938D+00 0.316470D+00 18 -0.268052D-01 0.740397D-01 0.505184D-01 -0.145461D-01 -0.159373D-01 19 -0.777878D-01 -0.141154D-01 -0.632090D-01 -0.114020D+00 -0.194786D+00 20 -0.292712D+00 0.345721D-01 -0.510816D-01 0.163663D+00 0.135589D+00 21 -0.579566D+00 0.128337D-01 0.000000D+00 -0.463579D-01 -0.531819D-01 22 0.823829D-01 0.291765D-01 -0.172611D+00 -0.126204D-01 -0.222646D+00 23 0.212855D+00 0.770719D-02 -0.156353D-01 -0.144172D-01 -0.568129D-01 24 -0.152099D-01 0.182799D-01 -0.808256D-01 -0.115684D-01 -0.109890D+00 6 7 8 9 10 6 0.000000D+00 7 -0.997066D-02 0.000000D+00 8 0.280917D-02 0.922169D-02 0.000000D+00 9 -0.726839D-02 -0.308634D+00 0.540937D-01 0.000000D+00 10 -0.982601D-02 -0.187383D-01 0.864236D-01 -0.480427D-01 0.000000D+00 11 -0.820003D-01 0.157494D+00 -0.282271D+00 0.361293D-01 -0.531372D-01 12 0.127321D+00 0.628414D-02 -0.414248D+00 -0.183993D+00 0.464495D-01 13 0.951176D-01 0.276310D+00 0.193632D+00 0.110408D+00 -0.521975D-01 14 0.304486D+00 -0.199631D-01 -0.225758D+00 0.196393D+00 -0.612000D-01 15 -0.304249D-01 -0.382795D-01 0.629758D-01 -0.478309D-02 0.470821D-01 16 -0.163084D-01 0.824293D-01 0.128371D+00 0.105301D+00 -0.686378D-01 17 0.429199D+00 -0.269453D-01 0.135781D+00 -0.164438D+00 -0.303790D-01 18 0.400591D+00 -0.291717D-01 0.856936D-01 0.225781D-01 0.856498D-01 19 0.177142D+00 0.775162D-01 0.477749D-01 0.535382D-01 0.481157D-01 20 0.865006D-01 0.377662D-02 0.680949D-01 -0.235661D+00 0.186532D+00 21 0.167586D+00 0.247284D-01 0.420571D-01 -0.230861D+00 0.256990D+00 22 0.654994D-02 0.280009D-01 0.474588D-01 0.412717D-01 0.126036D-01 23 0.656245D+00 -0.144072D-01 -0.370785D-01 0.116836D+00 -0.116682D+00 24 -0.306879D-01 -0.454660D-01 -0.528558D-02 -0.472979D-01 -0.818519D-02 11 12 13 14 15 11 0.000000D+00 12 -0.435171D-01 0.000000D+00 13 0.100077D+00 -0.403051D-02 0.000000D+00 14 0.125376D+00 0.188382D+00 -0.279241D+00 0.000000D+00 15 -0.146519D-01 -0.155440D+00 0.545213D-01 0.240239D+00 0.000000D+00 16 -0.156363D+00 0.715966D-01 -0.233036D+00 -0.262300D+00 0.902450D-01 17 0.109292D+00 0.151638D+00 -0.791586D-02 -0.774559D-01 -0.160147D-02 18 -0.187874D+00 -0.228569D+00 0.182492D+00 -0.454034D-01 0.624303D-01 19 -0.178583D+00 -0.864075D-01 0.600090D-01 0.144488D+00 0.182895D+00 20 0.399264D-01 0.303697D+00 -0.119362D+00 0.681501D-01 0.236792D+00 21 -0.138734D+00 -0.162899D+00 -0.309661D+00 0.916480D-01 0.880982D-01 22 -0.116053D-01 -0.653590D-01 -0.163788D-01 0.147625D+00 0.311611D+00 23 0.506842D-01 -0.573898D-01 0.676994D-01 -0.379277D-01 -0.309140D-01 24 -0.603857D-01 -0.507518D-01 -0.981814D-01 0.216409D+00 0.371227D-01 16 17 18 19 20 16 0.000000D+00 17 -0.868796D-01 0.000000D+00 18 0.706911D-01 0.990407D-01 0.000000D+00 19 -0.102022D+00 0.741885D-02 0.580419D-01 0.000000D+00 20 -0.396591D-01 0.835222D-01 -0.748756D-01 -0.163781D+00 0.000000D+00 21 0.159046D+00 -0.125863D+00 0.233810D-01 0.799304D-01 0.192451D-01 22 -0.490122D+00 -0.210241D+00 -0.692547D-02 0.780930D-01 -0.116662D+00 23 -0.152082D+00 -0.167379D+00 -0.210288D-01 0.263416D-01 0.406320D-01 24 -0.245031D+00 -0.103796D+00 0.620857D-01 0.000000D+00 -0.100196D+00 21 22 23 24 21 0.000000D+00 22 0.250801D-01 0.000000D+00 23 0.240753D-02 -0.382254D-01 0.000000D+00 24 0.157044D+00 -0.314910D+00 0.466123D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.454089D-02 -0.264183D-02 0.000000D+00 4 0.435263D-02 0.231269D-02 0.474141D-02 0.000000D+00 5 0.000000D+00 0.352880D-02 0.631055D-02 -0.103885D-02 0.000000D+00 6 0.000000D+00 -0.101936D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 0.238649D-01 0.845946D-02 0.600044D-01 0.323640D-01 -0.443492D-02 8 0.923889D-01 -0.479482D-01 -0.235697D-01 -0.723551D-01 -0.118822D-01 9 -0.437641D+00 0.413664D-02 0.535448D+00 0.402543D+00 0.101791D+00 10 0.438793D+00 0.808579D-01 0.445172D-01 -0.497871D-01 -0.756865D-01 11 -0.185968D+00 -0.287972D+00 -0.478132D+00 0.587285D-01 -0.552097D-01 12 -0.289310D-01 -0.419432D+00 -0.348676D+00 0.271590D+00 -0.226183D-01 13 -0.455546D+00 0.254129D+00 -0.233854D+00 -0.534462D+00 -0.153056D+00 14 0.170645D+00 -0.159609D+00 -0.687895D-01 0.207184D+00 0.353068D-01 15 0.208517D+00 0.513831D-01 0.102298D+00 0.942477D-02 0.178649D-01 16 0.247233D+00 0.130934D+00 0.365177D-01 -0.176761D+00 -0.268443D-01 17 -0.167379D-01 0.103321D+00 0.604245D-01 -0.518359D-01 0.740257D-02 18 0.912410D-02 0.506406D-01 0.133462D+00 -0.348861D-01 0.950229D-02 19 0.186908D-01 0.431993D-01 -0.509524D-01 -0.125201D+00 -0.311947D-01 20 -0.723837D-01 0.389175D-01 0.258863D-02 0.602294D-02 -0.442298D-02 21 -0.418526D+00 -0.189785D-01 -0.172978D-01 0.112550D-02 0.601459D-02 22 0.185179D-01 0.219950D-01 -0.308997D-01 -0.264500D-01 -0.822848D-02 23 0.965272D-01 -0.162104D-01 -0.118788D-01 0.256701D-01 0.256611D-02 24 -0.159365D+00 -0.228836D-01 0.395271D-01 0.816211D-01 0.292464D-01 6 7 8 9 10 6 0.000000D+00 7 0.300564D-02 0.000000D+00 8 0.280955D-02 0.409912D-01 0.000000D+00 9 0.155872D-02 0.391913D+00 -0.317408D-01 0.000000D+00 10 0.110526D-02 0.522485D+00 -0.110869D+00 -0.150493D+00 0.000000D+00 11 0.149957D-01 -0.783547D-02 -0.592513D+00 -0.207982D-01 0.253403D+00 12 -0.214335D-01 0.194074D+00 0.162796D+00 -0.295855D-01 -0.153678D+00 13 -0.196353D-01 0.130623D+00 0.234371D+00 -0.159076D-01 -0.204005D-01 14 -0.644367D-01 -0.360223D-01 0.374448D-01 0.270114D-01 0.154210D+00 15 0.541766D-02 0.101642D-01 -0.130612D+00 0.259133D+00 -0.742720D-01 16 0.511143D-02 0.199629D-01 0.177179D+00 0.145464D+00 0.358275D+00 17 -0.901047D-01 -0.142461D+00 -0.156788D+00 0.902608D-02 -0.217424D+00 18 -0.817600D-01 0.591956D-01 -0.808969D-01 -0.121704D-01 0.165189D+00 19 -0.345446D-01 0.247623D-01 0.544103D-01 -0.106871D-01 0.176636D+00 20 0.125024D-02 -0.746050D-01 -0.395789D-01 -0.104899D+00 -0.618613D-01 21 -0.107147D-01 0.936755D-02 -0.815284D-02 0.900965D-01 -0.214965D-01 22 -0.146255D-01 0.000000D+00 -0.134840D-01 -0.251740D-01 0.144833D+00 23 -0.417422D-01 0.424594D-01 0.612883D-02 0.672980D-02 0.116260D-01 24 -0.564081D-02 0.149894D-01 -0.582042D-01 0.733581D-01 0.265825D-01 11 12 13 14 15 11 0.000000D+00 12 0.407690D-01 0.000000D+00 13 -0.522176D-01 0.160178D+00 0.000000D+00 14 -0.735019D-01 0.296560D+00 0.158482D+00 0.000000D+00 15 0.200325D+00 0.100371D+00 0.110722D+00 0.132653D-01 0.000000D+00 16 0.751297D-01 -0.183086D-01 0.865957D-02 -0.699331D-01 -0.458075D+00 17 -0.167597D+00 -0.318610D-01 -0.970699D-01 0.209499D+00 -0.410500D-02 18 0.267650D+00 -0.310386D+00 -0.386293D-01 -0.732946D-01 -0.821422D-01 19 0.228515D-01 -0.126076D+00 0.132303D+00 -0.711599D-01 0.537721D-01 20 -0.128413D+00 0.654187D-01 -0.801104D-01 0.315331D-01 -0.481508D+00 21 0.818307D-01 -0.327005D-01 0.647543D-01 -0.138837D+00 0.255425D+00 22 -0.468897D-01 0.258131D+00 0.170629D+00 0.971387D-01 0.112236D+00 23 0.768037D-01 -0.100929D+00 -0.980435D-01 -0.418672D+00 0.132547D+00 24 -0.189164D-01 0.215887D+00 0.149207D+00 -0.790463D-02 0.344948D+00 16 17 18 19 20 16 0.000000D+00 17 -0.109483D+00 0.000000D+00 18 0.198430D+00 0.277172D+00 0.000000D+00 19 -0.253987D+00 -0.238967D+00 0.273538D+00 0.000000D+00 20 0.225084D+00 -0.226137D+00 -0.661089D-01 -0.338831D+00 0.000000D+00 21 -0.143994D+00 -0.117054D+00 -0.168084D+00 0.104667D+00 0.172030D-01 22 -0.871967D-01 -0.966739D-01 0.686219D-01 0.945511D-01 0.120678D+00 23 0.837070D-01 -0.518094D+00 -0.511709D+00 -0.223325D+00 0.379491D-01 24 0.250360D+00 0.229426D+00 -0.791601D-01 -0.342477D+00 -0.387278D+00 21 22 23 24 21 0.000000D+00 22 -0.618235D-01 0.000000D+00 23 0.141992D-02 -0.138521D+00 0.000000D+00 24 0.228463D+00 0.678983D-02 0.121379D+00 0.000000D+00 273 Coriolis couplings larger than .100D-02 along the X axis 273 Coriolis couplings larger than .100D-02 along the Y axis 269 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.80252 0.93541 -1.04326 -0.11634 -0.12061 -1.84953 Q( 2) -0.06718 0.39468 -1.08473 0.02896 -0.51938 1.13885 Q( 3) 2.24591 -0.48385 1.64468 0.43868 -0.05990 2.41713 Q( 4) -1.77883 -0.87592 -0.83944 -0.00258 0.51435 0.24423 Q( 5) 2.47955 -0.19830 2.47754 0.28288 0.17961 0.50179 Q( 6) 2.69442 0.02031 2.66520 0.19155 -0.34349 0.07531 Q( 7) 0.12877 0.06388 -0.11272 -0.92849 -1.03917 0.45204 Q( 8) -0.45813 0.00017 -0.51848 0.03653 1.43321 0.14965 Q( 9) 2.73764 -0.35172 -1.21943 -0.04069 -0.26540 1.98990 Q( 10) -1.86759 0.99136 1.15656 1.99096 -0.75922 -0.47646 Q( 11) -0.04633 -1.14667 0.79075 1.03683 -0.01477 1.57162 Q( 12) 2.84393 -0.72899 1.18944 -1.86512 -1.98815 1.24800 Q( 13) -1.05280 0.11216 -0.84987 0.57341 -1.80586 -0.12358 Q( 14) -2.78255 -1.10947 -3.34207 -0.55080 -0.72647 -0.77912 Q( 15) 4.75938 0.38902 -1.53041 2.40601 -2.20682 3.20955 Q( 16) 0.38842 2.18055 5.34744 -2.03306 -0.29979 4.32943 Q( 17) 4.26379 3.14684 2.97842 -1.89220 -1.26684 5.81663 Q( 18) -4.98152 -1.88731 -3.03787 -0.76634 -0.72280 -8.21919 Q( 19) 5.91540 -4.82597 8.91385 0.40233 1.55004 13.20099 Q( 20) -1.84215 -6.10362 2.10676 -0.81568 -1.10754 -1.37797 Q( 21) 1.26731 3.61957 -4.78551 -0.07525 1.28548 -3.61186 Q( 22) 0.89000 -0.24108 -12.64045 1.33919 0.16378 -15.64068 Q( 23) -0.14657 0.58861 0.91440 -1.25836 1.48525 -0.29178 Q( 24) -3.08189 2.93365 15.53402 1.80012 -0.33955 10.40998 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00013 -0.00001 -0.00002 Q( 2) -0.00044 -0.00002 -0.00001 Q( 3) -0.00025 -0.00002 -0.00002 Q( 4) -0.00029 -0.00002 -0.00001 Q( 5) -0.00041 -0.00003 -0.00000 Q( 6) -0.00040 -0.00003 -0.00000 Q( 7) -0.00113 -0.00006 -0.00016 Q( 8) 0.00030 -0.00009 -0.00012 Q( 9) 0.00081 0.00004 0.00006 Q( 10) 0.00001 0.00000 0.00004 Q( 11) 0.00004 0.00004 0.00012 Q( 12) -0.00091 0.00001 -0.00007 Q( 13) 0.00030 -0.00003 0.00006 Q( 14) 0.00037 0.00004 0.00002 Q( 15) -0.00038 -0.00001 -0.00006 Q( 16) 0.00004 -0.00000 0.00003 Q( 17) 0.00018 0.00002 -0.00004 Q( 18) 0.00011 0.00003 0.00001 Q( 19) -0.00033 -0.00003 -0.00003 Q( 20) -0.00013 0.00000 0.00004 Q( 21) 0.00086 0.00003 0.00001 Q( 22) 0.00073 -0.00006 -0.00008 Q( 23) 0.00069 0.00006 0.00010 Q( 24) 0.00036 -0.00015 0.00004 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -3.78039 -0.35556 -0.51409 Q( 2) -13.21325 -0.61595 -0.27025 Q( 3) -7.49134 -0.56308 -0.54283 Q( 4) -8.61889 -0.56185 -0.44812 Q( 5) -12.24409 -0.95443 -0.03509 Q( 6) -12.03656 -0.94230 -0.01778 Q( 7) -33.92070 -1.84018 -4.78109 Q( 8) 8.97640 -2.73777 -3.44808 Q( 9) 24.30970 1.10538 1.76959 Q( 10) 0.17903 0.14201 1.07031 Q( 11) 1.33350 1.06012 3.63730 Q( 12) -27.34093 0.42819 -2.02672 Q( 13) 9.01012 -0.83897 1.69741 Q( 14) 11.23175 1.21677 0.56256 Q( 15) -11.27423 -0.31010 -1.86985 Q( 16) 1.09979 -0.05489 0.86854 Q( 17) 5.33579 0.51030 -1.17881 Q( 18) 3.32796 0.76192 0.20041 Q( 19) -9.77159 -0.78998 -0.89520 Q( 20) -3.98956 0.02206 1.12544 Q( 21) 25.64302 0.88883 0.40939 Q( 22) 21.96685 -1.71825 -2.48087 Q( 23) 20.54424 1.91844 3.07198 Q( 24) 10.79507 -4.45019 1.29290 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4092968478D-05 -0.1227041081D+00 TauP bbaa 0.3734989644D-06 0.1119721726D-01 TauP bbbb -0.5200933475D-06 -0.1559200630D-01 TauP ccaa 0.3182871638D-06 0.9542009119D-02 TauP ccbb -0.3003542771D-06 -0.9004394701D-02 TauP cccc -0.1859639510D-06 -0.5575058997D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8945405890 | [2B-A-C]/[A-C] Delta : 0.0527297055 | [B-C]/[A-C] Sigma : 36.9285548049 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.8825716231D-07 0.2645883163D-02 DELTA K : 0.1297614407D-05 0.3890150126D-01 DELTA JK : -0.3626294497D-06 -0.1087135741D-01 delta J : 0.2088308728D-07 0.6260592067D-03 delta K : 0.2153639924D-06 0.6456450063D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.404993113 0.404993086 12141.38729 b 0.113562798 0.113563298 3404.54202 c 0.097340359 0.097339886 2918.17637 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8496501406D-07 0.2547187041D-02 DJK -0.3428765602D-06 -0.1027918068D-01 DK 0.1281153666D-05 0.3840802065D-01 dJ 0.2088308728D-07 0.6260592067D-03 R5 0.1389228118D-07 0.4164801122D-03 R6 -0.1646074129D-08 -0.4934806091D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.8534120753D-07 0.2558465037D-02 D JK : -0.3451337210D-06 -0.1034684866D-01 D K : 0.1283034633D-05 0.3846441063D-01 d 1 : -0.2088308728D-07 -0.6260592067D-03 d 2 : -0.1457977394D-08 -0.4370906266D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.404993113 0.404993101 12141.38772 b 0.113562798 0.113562861 3404.52893 c 0.097340359 0.097340311 2918.18911 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1300233369D-06 0.3898001576D-02 DJK -0.4467961560D-06 -0.1339461178D-01 DK 0.1340014939D-05 0.4017263722D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8496501406D-07 0.2547187041D-02 DJK -0.3428765602D-06 -0.1027918068D-01 DK 0.1281153666D-05 0.3840802065D-01 dJ 0.2088308728D-07 0.6260592067D-03 R5 0.1389228118D-07 0.4164801122D-03 R6 -0.1646074129D-08 -0.4934806091D-04 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.016043 0.016043 0.069952 2 0.019361 0.019361 0.101878 3 0.019638 0.019638 0.104821 4 0.019719 0.019719 0.105684 5 0.020214 0.020214 0.111054 6 0.022654 0.022654 0.139479 7 0.039994 0.040050 0.434737 8 0.041245 0.041317 0.462348 9 0.042341 0.042429 0.487249 10 0.043822 0.043938 0.521942 11 0.045840 0.046002 0.571111 12 0.049289 0.049561 0.660289 13 0.050123 0.050429 0.682829 14 0.055226 0.055803 0.828938 15 0.055764 0.056377 0.845167 16 0.064645 0.066107 1.135823 17 0.067456 0.069300 1.236751 18 0.076200 0.079644 1.578160 19 0.094554 0.103738 2.429962 20 0.123998 0.150351 4.178934 21 0.134704 0.169958 4.931714 22 0.219931 0.380070 13.146507 23 0.244636 0.459336 16.265871 24 0.399496 1.146754 43.377212 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.041067 0.047260 Y(1) (Angs) 0.034032 0.041120 Z(1) (Angs) 0.036552 0.045346 X(2) (Angs) 0.036429 0.038359 Y(2) (Angs) 0.044943 0.057832 Z(2) (Angs) 0.036476 0.045606 X(3) (Angs) 0.034033 0.050842 Y(3) (Angs) 0.017355 0.024140 Z(3) (Angs) 0.011110 0.015398 X(4) (Angs) 0.201701 0.261945 Y(4) (Angs) 0.201455 0.265892 Z(4) (Angs) 0.086060 0.092663 X(5) (Angs) 0.116521 0.118901 Y(5) (Angs) 0.092465 0.094811 Z(5) (Angs) 0.133524 0.158506 X(6) (Angs) 0.124299 0.131748 Y(6) (Angs) 0.142499 0.169316 Z(6) (Angs) 0.079402 0.084192 X(7) (Angs) 0.056578 0.089644 Y(7) (Angs) 0.027786 0.034651 Z(7) (Angs) 0.026122 0.035693 X(8) (Angs) 0.135923 0.184564 Y(8) (Angs) 0.110007 0.120786 Z(8) (Angs) 0.181340 0.210258 X(9) (Angs) 0.139603 0.162670 Y(9) (Angs) 0.127511 0.152628 Z(9) (Angs) 0.079907 0.082624 X(10) (Angs) 0.101785 0.105437 Y(10) (Angs) 0.098807 0.100857 Z(10) (Angs) 0.143282 0.179786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000100 0.000000355 -0.000000068 2 6 -0.000000307 -0.000000199 0.000000039 3 16 0.000000245 -0.000000656 0.000000275 4 1 0.000000333 -0.000000351 0.000000334 5 1 -0.000000526 -0.000000261 -0.000000285 6 1 -0.000000469 -0.000000480 -0.000000072 7 8 0.000000377 0.000000281 0.000000059 8 1 0.000000586 0.000000201 0.000000314 9 1 0.000000138 0.000000554 -0.000000178 10 1 -0.000000279 0.000000556 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000656 RMS 0.000000351 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5297217029 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000021 -0.000055 0.000000 Rot= 1.000000 0.000021 0.000025 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315959744 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23676781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.62D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.48D-10 4.02D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.03D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D-16 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85793 -19.12748 -10.23003 -10.21498 -7.94428 Alpha occ. eigenvalues -- -5.90808 -5.90456 -5.89829 -1.03146 -0.80653 Alpha occ. eigenvalues -- -0.71157 -0.62220 -0.52131 -0.47715 -0.45447 Alpha occ. eigenvalues -- -0.43476 -0.39120 -0.35793 -0.33476 -0.28969 Alpha occ. eigenvalues -- -0.25847 Alpha virt. eigenvalues -- -0.01277 0.00237 0.01920 0.02297 0.03150 Alpha virt. eigenvalues -- 0.04911 0.06416 0.06538 0.07303 0.08573 Alpha virt. eigenvalues -- 0.09395 0.10642 0.12054 0.13106 0.15570 Alpha virt. eigenvalues -- 0.16736 0.17590 0.18876 0.21042 0.21953 Alpha virt. eigenvalues -- 0.23830 0.24247 0.26892 0.27557 0.29684 Alpha virt. eigenvalues -- 0.31079 0.31404 0.33266 0.34799 0.36984 Alpha virt. eigenvalues -- 0.40471 0.41717 0.43515 0.45687 0.49220 Alpha virt. eigenvalues -- 0.50535 0.52304 0.55532 0.59712 0.60212 Alpha virt. eigenvalues -- 0.62948 0.64420 0.67273 0.68763 0.70424 Alpha virt. eigenvalues -- 0.76727 0.78387 0.82003 0.85795 0.88483 Alpha virt. eigenvalues -- 0.93028 0.96820 1.02609 1.05315 1.08248 Alpha virt. eigenvalues -- 1.10871 1.17089 1.20325 1.23601 1.30029 Alpha virt. eigenvalues -- 1.31346 1.39261 1.45797 1.46755 1.50582 Alpha virt. eigenvalues -- 1.52071 1.59857 1.66860 1.68682 1.72137 Alpha virt. eigenvalues -- 1.74997 1.78047 1.80784 1.86990 1.88774 Alpha virt. eigenvalues -- 1.95122 2.04385 2.08127 2.10673 2.15023 Alpha virt. eigenvalues -- 2.17223 2.20184 2.24327 2.25305 2.26276 Alpha virt. eigenvalues -- 2.29911 2.32294 2.33572 2.37783 2.41601 Alpha virt. eigenvalues -- 2.46383 2.52978 2.62101 2.69565 2.71383 Alpha virt. eigenvalues -- 2.74250 2.78371 2.81265 2.97008 3.13702 Alpha virt. eigenvalues -- 3.21214 3.26280 3.29532 3.34755 3.38807 Alpha virt. eigenvalues -- 3.40838 3.47729 3.51345 3.52454 3.55448 Alpha virt. eigenvalues -- 3.73655 3.90276 4.18946 4.20547 4.39369 Alpha virt. eigenvalues -- 5.03701 5.40732 5.74880 6.87706 6.98863 Alpha virt. eigenvalues -- 7.02730 7.15381 7.31660 7.91443 17.32770 Alpha virt. eigenvalues -- 17.37053 17.55803 23.83878 23.93537 49.93785 Alpha virt. eigenvalues -- 189.07350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004759 0.086773 0.080594 -0.005858 -0.005090 -0.033104 2 C 0.086773 5.310570 0.037871 -0.006526 0.365171 0.419297 3 S 0.080594 0.037871 15.913923 0.274892 -0.041897 -0.044008 4 H -0.005858 -0.006526 0.274892 0.647867 -0.008280 0.005165 5 H -0.005090 0.365171 -0.041897 -0.008280 0.588799 -0.031230 6 H -0.033104 0.419297 -0.044008 0.005165 -0.031230 0.541103 7 O 0.182164 0.036798 -0.065148 -0.000337 0.003978 -0.006275 8 H -0.011631 -0.030416 0.036148 -0.001605 0.000639 -0.000686 9 H 0.386853 0.005399 -0.029599 0.003187 -0.005076 0.006370 10 H 0.429974 -0.058400 0.017781 -0.000079 -0.001706 -0.006207 7 8 9 10 1 C 0.182164 -0.011631 0.386853 0.429974 2 C 0.036798 -0.030416 0.005399 -0.058400 3 S -0.065148 0.036148 -0.029599 0.017781 4 H -0.000337 -0.001605 0.003187 -0.000079 5 H 0.003978 0.000639 -0.005076 -0.001706 6 H -0.006275 -0.000686 0.006370 -0.006207 7 O 8.076330 0.277359 -0.048136 -0.058414 8 H 0.277359 0.457219 -0.006116 0.009425 9 H -0.048136 -0.006116 0.632445 -0.048390 10 H -0.058414 0.009425 -0.048390 0.603734 Mulliken charges: 1 1 C -0.115433 2 C -0.166537 3 S -0.180557 4 H 0.091573 5 H 0.134690 6 H 0.149575 7 O -0.398321 8 H 0.269664 9 H 0.103064 10 H 0.112281 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099912 2 C 0.117729 3 S -0.088984 7 O -0.128656 APT charges: 1 1 C 0.431090 2 C 0.145513 3 S -0.140085 4 H 0.020852 5 H -0.034812 6 H -0.004407 7 O -0.606909 8 H 0.282059 9 H -0.063396 10 H -0.029905 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337789 2 C 0.106294 3 S -0.119233 7 O -0.324851 Electronic spatial extent (au): = 441.5332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6593 Y= 1.5267 Z= 1.0915 Tot= 1.9892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6776 YY= -31.6879 ZZ= -31.3691 XY= 2.8234 XZ= -0.7027 YZ= -0.5336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4327 YY= 2.5570 ZZ= 2.8757 XY= 2.8234 XZ= -0.7027 YZ= -0.5336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7457 YYY= -2.9402 ZZZ= 0.7826 XYY= 2.4236 XXY= 4.5097 XXZ= 5.2209 XZZ= -1.4360 YZZ= -0.0470 YYZ= -0.2235 XYZ= -0.4168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.0002 YYYY= -124.6670 ZZZZ= -64.4662 XXXY= 19.4387 XXXZ= -6.9436 YYYX= -7.2083 YYYZ= 1.7626 ZZZX= -3.1640 ZZZY= -1.2326 XXYY= -89.9334 XXZZ= -75.3190 YYZZ= -34.6625 XXYZ= -2.0008 YYXZ= -1.5890 ZZXY= 0.0826 N-N= 1.675297217029D+02 E-N=-1.644899912462D+03 KE= 5.521080608593D+02 Exact polarizability: 58.564 2.929 49.986 -0.838 -0.426 45.047 Approx polarizability: 77.596 5.636 72.547 -3.341 -0.459 69.396 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003773 0.000009303 -0.000008365 2 6 -0.000002581 0.000014755 0.000007190 3 16 0.000038515 -0.000017529 -0.000009218 4 1 0.000002070 -0.000002907 0.000000045 5 1 -0.000001115 -0.000000168 0.000001821 6 1 -0.000001561 0.000002262 0.000000905 7 8 -0.000038575 -0.000010526 0.000011449 8 1 -0.000002625 0.000002446 0.000000790 9 1 0.000002120 0.000003047 -0.000001363 10 1 -0.000000021 -0.000000683 -0.000003256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038575 RMS 0.000011717 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5750248205 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000021 0.000055 -0.000000 Rot= 1.000000 -0.000021 -0.000025 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315959744 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23631663D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.20D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.67D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.57D-10 4.06D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.11D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D-16 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85800 -19.12737 -10.23000 -10.21502 -7.94435 Alpha occ. eigenvalues -- -5.90815 -5.90463 -5.89836 -1.03140 -0.80656 Alpha occ. eigenvalues -- -0.71159 -0.62219 -0.52123 -0.47716 -0.45458 Alpha occ. eigenvalues -- -0.43480 -0.39117 -0.35786 -0.33482 -0.28957 Alpha occ. eigenvalues -- -0.25858 Alpha virt. eigenvalues -- -0.01278 0.00231 0.01921 0.02301 0.03160 Alpha virt. eigenvalues -- 0.04909 0.06414 0.06538 0.07304 0.08567 Alpha virt. eigenvalues -- 0.09389 0.10642 0.12053 0.13101 0.15574 Alpha virt. eigenvalues -- 0.16747 0.17603 0.18889 0.21056 0.21953 Alpha virt. eigenvalues -- 0.23825 0.24238 0.26888 0.27559 0.29681 Alpha virt. eigenvalues -- 0.31081 0.31398 0.33245 0.34800 0.36988 Alpha virt. eigenvalues -- 0.40481 0.41713 0.43525 0.45678 0.49224 Alpha virt. eigenvalues -- 0.50542 0.52289 0.55525 0.59752 0.60200 Alpha virt. eigenvalues -- 0.62934 0.64427 0.67273 0.68751 0.70430 Alpha virt. eigenvalues -- 0.76726 0.78389 0.82031 0.85805 0.88488 Alpha virt. eigenvalues -- 0.93035 0.96821 1.02602 1.05289 1.08228 Alpha virt. eigenvalues -- 1.10888 1.17090 1.20296 1.23599 1.30032 Alpha virt. eigenvalues -- 1.31365 1.39299 1.45833 1.46763 1.50574 Alpha virt. eigenvalues -- 1.52085 1.59860 1.66882 1.68634 1.72096 Alpha virt. eigenvalues -- 1.75015 1.78044 1.80749 1.86961 1.88701 Alpha virt. eigenvalues -- 1.95164 2.04439 2.08148 2.10648 2.15032 Alpha virt. eigenvalues -- 2.17232 2.20203 2.24322 2.25297 2.26297 Alpha virt. eigenvalues -- 2.29915 2.32310 2.33626 2.37777 2.41591 Alpha virt. eigenvalues -- 2.46384 2.53013 2.62171 2.69566 2.71433 Alpha virt. eigenvalues -- 2.74262 2.78346 2.81275 2.97018 3.13676 Alpha virt. eigenvalues -- 3.21230 3.26256 3.29545 3.34787 3.38807 Alpha virt. eigenvalues -- 3.40774 3.47726 3.51307 3.52479 3.55452 Alpha virt. eigenvalues -- 3.73684 3.90253 4.18921 4.20573 4.39369 Alpha virt. eigenvalues -- 5.03692 5.40764 5.74882 6.87714 6.98891 Alpha virt. eigenvalues -- 7.02745 7.15383 7.31663 7.91476 17.32767 Alpha virt. eigenvalues -- 17.37050 17.55809 23.83876 23.93554 49.93799 Alpha virt. eigenvalues -- 189.07387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004783 0.086481 0.081284 -0.005856 -0.005170 -0.033076 2 C 0.086481 5.311701 0.036712 -0.006366 0.365148 0.419317 3 S 0.081284 0.036712 15.914906 0.274746 -0.041712 -0.044042 4 H -0.005856 -0.006366 0.274746 0.647741 -0.008285 0.005161 5 H -0.005170 0.365148 -0.041712 -0.008285 0.588723 -0.031228 6 H -0.033076 0.419317 -0.044042 0.005161 -0.031228 0.541133 7 O 0.181786 0.037133 -0.065798 -0.000329 0.003970 -0.006227 8 H -0.011472 -0.030851 0.036551 -0.001634 0.000647 -0.000679 9 H 0.386731 0.005619 -0.029660 0.003187 -0.005117 0.006368 10 H 0.430180 -0.058561 0.017804 -0.000081 -0.001668 -0.006251 7 8 9 10 1 C 0.181786 -0.011472 0.386731 0.430180 2 C 0.037133 -0.030851 0.005619 -0.058561 3 S -0.065798 0.036551 -0.029660 0.017804 4 H -0.000329 -0.001634 0.003187 -0.000081 5 H 0.003970 0.000647 -0.005117 -0.001668 6 H -0.006227 -0.000679 0.006368 -0.006251 7 O 8.076701 0.277508 -0.048230 -0.058402 8 H 0.277508 0.456930 -0.006065 0.009412 9 H -0.048230 -0.006065 0.632587 -0.048469 10 H -0.058402 0.009412 -0.048469 0.603761 Mulliken charges: 1 1 C -0.115672 2 C -0.166334 3 S -0.180791 4 H 0.091715 5 H 0.134692 6 H 0.149525 7 O -0.398112 8 H 0.269653 9 H 0.103049 10 H 0.112275 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099652 2 C 0.117883 3 S -0.089076 7 O -0.128459 APT charges: 1 1 C 0.430850 2 C 0.145513 3 S -0.139925 4 H 0.020871 5 H -0.034708 6 H -0.004460 7 O -0.607319 8 H 0.282521 9 H -0.063548 10 H -0.029797 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337506 2 C 0.106346 3 S -0.119054 7 O -0.324798 Electronic spatial extent (au): = 441.1111 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6628 Y= 1.5330 Z= 1.0905 Tot= 1.9946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6629 YY= -31.6975 ZZ= -31.3675 XY= 2.8399 XZ= -0.7059 YZ= -0.5415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4202 YY= 2.5451 ZZ= 2.8751 XY= 2.8399 XZ= -0.7059 YZ= -0.5415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7963 YYY= -2.9231 ZZZ= 0.7844 XYY= 2.3738 XXY= 4.5148 XXZ= 5.1937 XZZ= -1.4365 YZZ= -0.0469 YYZ= -0.2164 XYZ= -0.4100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.1611 YYYY= -124.9270 ZZZZ= -64.4046 XXXY= 19.3321 XXXZ= -6.9790 YYYX= -7.2246 YYYZ= 1.7616 ZZZX= -3.1962 ZZZY= -1.2375 XXYY= -89.8873 XXZZ= -75.1943 YYZZ= -34.6784 XXYZ= -2.0141 YYXZ= -1.6097 ZZXY= 0.0655 N-N= 1.675750248205D+02 E-N=-1.644990252580D+03 KE= 5.521083836153D+02 Exact polarizability: 58.557 2.934 49.989 -0.832 -0.426 45.039 Approx polarizability: 77.599 5.639 72.562 -3.328 -0.466 69.389 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002919 -0.000008937 0.000008339 2 6 0.000001823 -0.000014664 -0.000007324 3 16 -0.000038226 0.000016636 0.000010181 4 1 -0.000001309 0.000002225 0.000000026 5 1 0.000000256 -0.000001109 -0.000002684 6 1 0.000000437 -0.000003331 -0.000000330 7 8 0.000037404 0.000011101 -0.000010224 8 1 0.000005759 -0.000000285 -0.000000416 9 1 -0.000001518 -0.000002202 -0.000000328 10 1 -0.000001706 0.000000564 0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038226 RMS 0.000011513 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5548995391 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000114 -0.000132 -0.000040 Rot= 1.000000 -0.000086 -0.000034 -0.000027 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315959494 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23707612D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.18D+00 5.81D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.02D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.24D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 8.23D-07 1.55D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 1.06D-09 4.62D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 9.13D-13 1.33D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.97D-16 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85799 -19.12744 -10.23005 -10.21503 -7.94434 Alpha occ. eigenvalues -- -5.90813 -5.90462 -5.89834 -1.03144 -0.80658 Alpha occ. eigenvalues -- -0.71159 -0.62225 -0.52126 -0.47710 -0.45462 Alpha occ. eigenvalues -- -0.43479 -0.39119 -0.35801 -0.33478 -0.28961 Alpha occ. eigenvalues -- -0.25854 Alpha virt. eigenvalues -- -0.01277 0.00233 0.01917 0.02296 0.03157 Alpha virt. eigenvalues -- 0.04912 0.06412 0.06551 0.07308 0.08568 Alpha virt. eigenvalues -- 0.09381 0.10650 0.12005 0.13105 0.15573 Alpha virt. eigenvalues -- 0.16738 0.17591 0.18885 0.21051 0.21956 Alpha virt. eigenvalues -- 0.23831 0.24230 0.26889 0.27559 0.29689 Alpha virt. eigenvalues -- 0.31073 0.31387 0.33259 0.34779 0.37029 Alpha virt. eigenvalues -- 0.40464 0.41686 0.43527 0.45689 0.49220 Alpha virt. eigenvalues -- 0.50538 0.52300 0.55534 0.59730 0.60198 Alpha virt. eigenvalues -- 0.62936 0.64422 0.67285 0.68749 0.70416 Alpha virt. eigenvalues -- 0.76729 0.78390 0.82007 0.85806 0.88496 Alpha virt. eigenvalues -- 0.93009 0.96827 1.02614 1.05297 1.08247 Alpha virt. eigenvalues -- 1.10881 1.17091 1.20284 1.23590 1.30022 Alpha virt. eigenvalues -- 1.31354 1.39285 1.45844 1.46771 1.50557 Alpha virt. eigenvalues -- 1.52108 1.59846 1.66857 1.68653 1.72102 Alpha virt. eigenvalues -- 1.74999 1.78043 1.80761 1.86970 1.88721 Alpha virt. eigenvalues -- 1.95151 2.04340 2.08164 2.10677 2.15018 Alpha virt. eigenvalues -- 2.17259 2.20202 2.24308 2.25305 2.26272 Alpha virt. eigenvalues -- 2.29892 2.32309 2.33642 2.37738 2.41589 Alpha virt. eigenvalues -- 2.46390 2.52973 2.62146 2.69579 2.71402 Alpha virt. eigenvalues -- 2.74282 2.78348 2.81199 2.97000 3.13686 Alpha virt. eigenvalues -- 3.21203 3.26286 3.29534 3.34774 3.38788 Alpha virt. eigenvalues -- 3.40788 3.47722 3.51329 3.52470 3.55446 Alpha virt. eigenvalues -- 3.73665 3.90260 4.18934 4.20553 4.39365 Alpha virt. eigenvalues -- 5.03684 5.40758 5.74881 6.87702 6.98889 Alpha virt. eigenvalues -- 7.02738 7.15381 7.31663 7.91478 17.32766 Alpha virt. eigenvalues -- 17.37047 17.55804 23.83870 23.93544 49.93791 Alpha virt. eigenvalues -- 189.07388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005938 0.084313 0.082301 -0.005726 -0.004598 -0.033177 2 C 0.084313 5.314443 0.035921 -0.006576 0.364554 0.419428 3 S 0.082301 0.035921 15.914783 0.274654 -0.041972 -0.044058 4 H -0.005726 -0.006576 0.274654 0.647887 -0.008210 0.005167 5 H -0.004598 0.364554 -0.041972 -0.008210 0.589076 -0.031346 6 H -0.033177 0.419428 -0.044058 0.005167 -0.031346 0.541230 7 O 0.181770 0.037257 -0.065526 -0.000351 0.003946 -0.006212 8 H -0.011292 -0.030799 0.036416 -0.001631 0.000647 -0.000690 9 H 0.386621 0.005849 -0.029818 0.003217 -0.005123 0.006374 10 H 0.430339 -0.058758 0.017828 -0.000079 -0.001697 -0.006233 7 8 9 10 1 C 0.181770 -0.011292 0.386621 0.430339 2 C 0.037257 -0.030799 0.005849 -0.058758 3 S -0.065526 0.036416 -0.029818 0.017828 4 H -0.000351 -0.001631 0.003217 -0.000079 5 H 0.003946 0.000647 -0.005123 -0.001697 6 H -0.006212 -0.000690 0.006374 -0.006233 7 O 8.076562 0.277365 -0.048263 -0.058415 8 H 0.277365 0.457032 -0.006054 0.009410 9 H -0.048263 -0.006054 0.632684 -0.048492 10 H -0.058415 0.009410 -0.048492 0.603797 Mulliken charges: 1 1 C -0.116490 2 C -0.165632 3 S -0.180530 4 H 0.091647 5 H 0.134723 6 H 0.149516 7 O -0.398134 8 H 0.269597 9 H 0.103004 10 H 0.112300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098814 2 C 0.118607 3 S -0.088883 7 O -0.128538 APT charges: 1 1 C 0.430975 2 C 0.145448 3 S -0.139955 4 H 0.020840 5 H -0.034795 6 H -0.004372 7 O -0.607128 8 H 0.282358 9 H -0.063550 10 H -0.029821 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337605 2 C 0.106281 3 S -0.119115 7 O -0.324771 Electronic spatial extent (au): = 441.3033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6593 Y= 1.5270 Z= 1.0865 Tot= 1.9867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6874 YY= -31.6978 ZZ= -31.3597 XY= 2.8433 XZ= -0.6940 YZ= -0.5469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4391 YY= 2.5505 ZZ= 2.8886 XY= 2.8433 XZ= -0.6940 YZ= -0.5469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7993 YYY= -2.9158 ZZZ= 0.7882 XYY= 2.3926 XXY= 4.5050 XXZ= 5.1570 XZZ= -1.4421 YZZ= -0.0567 YYZ= -0.2211 XYZ= -0.3817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6332 YYYY= -124.8040 ZZZZ= -64.4289 XXXY= 19.4218 XXXZ= -6.8492 YYYX= -7.2036 YYYZ= 1.7830 ZZZX= -3.1790 ZZZY= -1.2419 XXYY= -89.9116 XXZZ= -75.2614 YYZZ= -34.6688 XXYZ= -2.0221 YYXZ= -1.6261 ZZXY= 0.0891 N-N= 1.675548995391D+02 E-N=-1.644949231883D+03 KE= 5.521081706829D+02 Exact polarizability: 58.561 2.923 49.993 -0.834 -0.420 45.047 Approx polarizability: 77.587 5.636 72.557 -3.312 -0.472 69.412 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010350 0.000003335 0.000001400 2 6 0.000001672 0.000004641 0.000019988 3 16 0.000027900 -0.000033903 0.000014169 4 1 -0.000026874 0.000024506 -0.000021367 5 1 -0.000001656 -0.000000848 0.000002486 6 1 0.000000053 0.000001738 0.000001796 7 8 -0.000022005 -0.000000589 -0.000026968 8 1 0.000006817 0.000000644 0.000010530 9 1 0.000003209 0.000000250 -0.000000108 10 1 0.000000534 0.000000226 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033903 RMS 0.000013967 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5495662085 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000114 0.000132 0.000040 Rot= 1.000000 0.000086 0.000034 0.000027 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315959481 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23595884D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.00D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.08D-04 3.17D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.45D-07 1.51D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.16D-10 3.80D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.75D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.59D-16 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85795 -19.12742 -10.22998 -10.21497 -7.94429 Alpha occ. eigenvalues -- -5.90809 -5.90458 -5.89830 -1.03142 -0.80650 Alpha occ. eigenvalues -- -0.71157 -0.62214 -0.52128 -0.47722 -0.45443 Alpha occ. eigenvalues -- -0.43477 -0.39118 -0.35778 -0.33480 -0.28965 Alpha occ. eigenvalues -- -0.25850 Alpha virt. eigenvalues -- -0.01278 0.00236 0.01923 0.02302 0.03153 Alpha virt. eigenvalues -- 0.04908 0.06418 0.06526 0.07299 0.08572 Alpha virt. eigenvalues -- 0.09402 0.10635 0.12102 0.13103 0.15572 Alpha virt. eigenvalues -- 0.16745 0.17602 0.18880 0.21047 0.21950 Alpha virt. eigenvalues -- 0.23825 0.24255 0.26891 0.27557 0.29677 Alpha virt. eigenvalues -- 0.31086 0.31415 0.33253 0.34820 0.36944 Alpha virt. eigenvalues -- 0.40487 0.41744 0.43513 0.45676 0.49224 Alpha virt. eigenvalues -- 0.50539 0.52293 0.55523 0.59734 0.60214 Alpha virt. eigenvalues -- 0.62946 0.64425 0.67262 0.68765 0.70437 Alpha virt. eigenvalues -- 0.76723 0.78385 0.82028 0.85794 0.88475 Alpha virt. eigenvalues -- 0.93053 0.96814 1.02597 1.05308 1.08230 Alpha virt. eigenvalues -- 1.10879 1.17087 1.20339 1.23609 1.30039 Alpha virt. eigenvalues -- 1.31357 1.39274 1.45787 1.46746 1.50597 Alpha virt. eigenvalues -- 1.52049 1.59872 1.66885 1.68664 1.72131 Alpha virt. eigenvalues -- 1.75012 1.78048 1.80771 1.86980 1.88755 Alpha virt. eigenvalues -- 1.95135 2.04484 2.08109 2.10644 2.15037 Alpha virt. eigenvalues -- 2.17196 2.20184 2.24339 2.25296 2.26301 Alpha virt. eigenvalues -- 2.29934 2.32295 2.33556 2.37822 2.41604 Alpha virt. eigenvalues -- 2.46378 2.53019 2.62125 2.69551 2.71412 Alpha virt. eigenvalues -- 2.74230 2.78368 2.81340 2.97024 3.13692 Alpha virt. eigenvalues -- 3.21241 3.26250 3.29543 3.34768 3.38827 Alpha virt. eigenvalues -- 3.40824 3.47732 3.51322 3.52464 3.55454 Alpha virt. eigenvalues -- 3.73674 3.90269 4.18934 4.20567 4.39373 Alpha virt. eigenvalues -- 5.03709 5.40738 5.74880 6.87718 6.98865 Alpha virt. eigenvalues -- 7.02737 7.15383 7.31661 7.91438 17.32770 Alpha virt. eigenvalues -- 17.37055 17.55807 23.83885 23.93548 49.93792 Alpha virt. eigenvalues -- 189.07345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003550 0.088980 0.079592 -0.005990 -0.005662 -0.033014 2 C 0.088980 5.307805 0.038641 -0.006316 0.365763 0.419197 3 S 0.079592 0.038641 15.914049 0.274989 -0.041634 -0.043994 4 H -0.005990 -0.006316 0.274989 0.647707 -0.008354 0.005158 5 H -0.005662 0.365763 -0.041634 -0.008354 0.588449 -0.031114 6 H -0.033014 0.419197 -0.043994 0.005158 -0.031114 0.541010 7 O 0.182180 0.036671 -0.065415 -0.000314 0.004002 -0.006290 8 H -0.011801 -0.030475 0.036281 -0.001607 0.000639 -0.000675 9 H 0.386959 0.005174 -0.029441 0.003156 -0.005070 0.006363 10 H 0.429822 -0.058209 0.017757 -0.000081 -0.001676 -0.006226 7 8 9 10 1 C 0.182180 -0.011801 0.386959 0.429822 2 C 0.036671 -0.030475 0.005174 -0.058209 3 S -0.065415 0.036281 -0.029441 0.017757 4 H -0.000314 -0.001607 0.003156 -0.000081 5 H 0.004002 0.000639 -0.005070 -0.001676 6 H -0.006290 -0.000675 0.006363 -0.006226 7 O 8.076473 0.277498 -0.048104 -0.058400 8 H 0.277498 0.457120 -0.006128 0.009427 9 H -0.048104 -0.006128 0.632348 -0.048366 10 H -0.058400 0.009427 -0.048366 0.603698 Mulliken charges: 1 1 C -0.114616 2 C -0.167231 3 S -0.180827 4 H 0.091651 5 H 0.134658 6 H 0.149583 7 O -0.398303 8 H 0.269720 9 H 0.103108 10 H 0.112255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100748 2 C 0.117010 3 S -0.089175 7 O -0.128582 APT charges: 1 1 C 0.430957 2 C 0.145578 3 S -0.140066 4 H 0.020891 5 H -0.034723 6 H -0.004494 7 O -0.607095 8 H 0.282225 9 H -0.063393 10 H -0.029880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337684 2 C 0.106362 3 S -0.119175 7 O -0.324870 Electronic spatial extent (au): = 441.3414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6629 Y= 1.5326 Z= 1.0954 Tot= 1.9971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6529 YY= -31.6876 ZZ= -31.3772 XY= 2.8199 XZ= -0.7144 YZ= -0.5283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 2.5517 ZZ= 2.8620 XY= 2.8199 XZ= -0.7144 YZ= -0.5283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7424 YYY= -2.9475 ZZZ= 0.7787 XYY= 2.4046 XXY= 4.5200 XXZ= 5.2573 XZZ= -1.4300 YZZ= -0.0371 YYZ= -0.2187 XYZ= -0.4451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5260 YYYY= -124.7901 ZZZZ= -64.4431 XXXY= 19.3482 XXXZ= -7.0728 YYYX= -7.2290 YYYZ= 1.7412 ZZZX= -3.1807 ZZZY= -1.2282 XXYY= -89.9092 XXZZ= -75.2526 YYZZ= -34.6722 XXYZ= -1.9927 YYXZ= -1.5727 ZZXY= 0.0587 N-N= 1.675495662085D+02 E-N=-1.644940303393D+03 KE= 5.521081993165D+02 Exact polarizability: 58.566 2.936 49.983 -0.836 -0.432 45.040 Approx polarizability: 77.608 5.639 72.551 -3.357 -0.453 69.375 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010566 -0.000001913 -0.000001471 2 6 -0.000001944 -0.000004575 -0.000020823 3 16 -0.000029493 0.000036664 0.000018632 4 1 0.000029230 -0.000029720 -0.000009195 5 1 0.000000732 0.000000005 -0.000002975 6 1 -0.000000546 -0.000002384 -0.000001914 7 8 0.000015220 -0.000005017 0.000028161 8 1 0.000001596 0.000005221 -0.000010977 9 1 -0.000003010 0.000000776 -0.000000505 10 1 -0.000001219 0.000000942 0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036664 RMS 0.000014366 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5859563827 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000045 -0.000021 -0.000021 Rot= 1.000000 0.000004 0.000033 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315959383 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23703709D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.60D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.47D-10 3.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.03D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.81D-16 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85796 -19.12740 -10.23000 -10.21498 -7.94431 Alpha occ. eigenvalues -- -5.90810 -5.90459 -5.89832 -1.03143 -0.80659 Alpha occ. eigenvalues -- -0.71154 -0.62221 -0.52128 -0.47725 -0.45445 Alpha occ. eigenvalues -- -0.43477 -0.39122 -0.35794 -0.33473 -0.28963 Alpha occ. eigenvalues -- -0.25853 Alpha virt. eigenvalues -- -0.01278 0.00238 0.01921 0.02298 0.03155 Alpha virt. eigenvalues -- 0.04910 0.06417 0.06539 0.07301 0.08568 Alpha virt. eigenvalues -- 0.09397 0.10642 0.12050 0.13105 0.15575 Alpha virt. eigenvalues -- 0.16742 0.17607 0.18874 0.21052 0.21947 Alpha virt. eigenvalues -- 0.23836 0.24245 0.26897 0.27553 0.29685 Alpha virt. eigenvalues -- 0.31082 0.31396 0.33254 0.34795 0.36986 Alpha virt. eigenvalues -- 0.40472 0.41710 0.43514 0.45684 0.49235 Alpha virt. eigenvalues -- 0.50562 0.52304 0.55523 0.59741 0.60200 Alpha virt. eigenvalues -- 0.62950 0.64430 0.67295 0.68752 0.70422 Alpha virt. eigenvalues -- 0.76721 0.78387 0.82002 0.85804 0.88498 Alpha virt. eigenvalues -- 0.93039 0.96822 1.02628 1.05314 1.08261 Alpha virt. eigenvalues -- 1.10875 1.17107 1.20298 1.23581 1.30026 Alpha virt. eigenvalues -- 1.31344 1.39282 1.45801 1.46763 1.50566 Alpha virt. eigenvalues -- 1.52099 1.59869 1.66850 1.68669 1.72121 Alpha virt. eigenvalues -- 1.75021 1.78072 1.80785 1.86981 1.88719 Alpha virt. eigenvalues -- 1.95129 2.04416 2.08143 2.10667 2.15045 Alpha virt. eigenvalues -- 2.17231 2.20209 2.24327 2.25296 2.26310 Alpha virt. eigenvalues -- 2.29905 2.32301 2.33630 2.37774 2.41630 Alpha virt. eigenvalues -- 2.46393 2.52989 2.62155 2.69583 2.71399 Alpha virt. eigenvalues -- 2.74262 2.78394 2.81287 2.97018 3.13733 Alpha virt. eigenvalues -- 3.21228 3.26298 3.29512 3.34786 3.38806 Alpha virt. eigenvalues -- 3.40812 3.47704 3.51347 3.52465 3.55445 Alpha virt. eigenvalues -- 3.73646 3.90275 4.18939 4.20540 4.39405 Alpha virt. eigenvalues -- 5.03709 5.40760 5.74880 6.87721 6.98885 Alpha virt. eigenvalues -- 7.02742 7.15387 7.31671 7.91485 17.32775 Alpha virt. eigenvalues -- 17.37054 17.55830 23.83886 23.93558 49.93801 Alpha virt. eigenvalues -- 189.07400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004069 0.087306 0.080781 -0.005925 -0.005268 -0.033142 2 C 0.087306 5.310382 0.037634 -0.006469 0.365333 0.419381 3 S 0.080781 0.037634 15.914145 0.274892 -0.041782 -0.043946 4 H -0.005925 -0.006469 0.274892 0.647811 -0.008277 0.005161 5 H -0.005268 0.365333 -0.041782 -0.008277 0.588714 -0.031248 6 H -0.033142 0.419381 -0.043946 0.005161 -0.031248 0.540983 7 O 0.182247 0.036794 -0.065644 -0.000331 0.003976 -0.006274 8 H -0.011766 -0.030472 0.036373 -0.001616 0.000641 -0.000687 9 H 0.386861 0.005428 -0.029714 0.003208 -0.005048 0.006366 10 H 0.429940 -0.058393 0.017831 -0.000078 -0.001695 -0.006194 7 8 9 10 1 C 0.182247 -0.011766 0.386861 0.429940 2 C 0.036794 -0.030472 0.005428 -0.058393 3 S -0.065644 0.036373 -0.029714 0.017831 4 H -0.000331 -0.001616 0.003208 -0.000078 5 H 0.003976 0.000641 -0.005048 -0.001695 6 H -0.006274 -0.000687 0.006366 -0.006194 7 O 8.076476 0.277495 -0.048118 -0.058389 8 H 0.277495 0.457039 -0.006103 0.009419 9 H -0.048118 -0.006103 0.632502 -0.048412 10 H -0.058389 0.009419 -0.048412 0.603721 Mulliken charges: 1 1 C -0.115104 2 C -0.166925 3 S -0.180573 4 H 0.091623 5 H 0.134653 6 H 0.149601 7 O -0.398232 8 H 0.269677 9 H 0.103030 10 H 0.112249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100176 2 C 0.117329 3 S -0.088949 7 O -0.128555 APT charges: 1 1 C 0.430842 2 C 0.145434 3 S -0.140013 4 H 0.020898 5 H -0.034749 6 H -0.004328 7 O -0.607181 8 H 0.282354 9 H -0.063398 10 H -0.029858 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337585 2 C 0.106357 3 S -0.119115 7 O -0.324827 Electronic spatial extent (au): = 441.0573 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 1.5303 Z= 1.0897 Tot= 1.9917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6713 YY= -31.6918 ZZ= -31.3669 XY= 2.8293 XZ= -0.7030 YZ= -0.5310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4280 YY= 2.5515 ZZ= 2.8764 XY= 2.8293 XZ= -0.7030 YZ= -0.5310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7863 YYY= -2.9242 ZZZ= 0.7815 XYY= 2.3933 XXY= 4.5162 XXZ= 5.2135 XZZ= -1.4356 YZZ= -0.0487 YYZ= -0.2292 XYZ= -0.4115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.2002 YYYY= -124.7559 ZZZZ= -64.4875 XXXY= 19.3613 XXXZ= -6.9317 YYYX= -7.2022 YYYZ= 1.7768 ZZZX= -3.1737 ZZZY= -1.2270 XXYY= -89.8386 XXZZ= -75.2128 YYZZ= -34.6767 XXYZ= -1.9935 YYXZ= -1.5946 ZZXY= 0.0710 N-N= 1.675859563827D+02 E-N=-1.645012913897D+03 KE= 5.521088926295D+02 Exact polarizability: 58.548 2.927 49.979 -0.837 -0.425 45.045 Approx polarizability: 77.586 5.630 72.550 -3.341 -0.456 69.400 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057848 0.000018390 -0.000051271 2 6 -0.000012193 -0.000007361 0.000055811 3 16 -0.000122059 0.000009300 -0.000048619 4 1 -0.000004035 -0.000009146 -0.000000543 5 1 0.000000322 -0.000004035 0.000012020 6 1 -0.000007070 0.000007057 0.000005674 7 8 0.000065964 -0.000024267 0.000040311 8 1 0.000006345 -0.000001122 0.000009039 9 1 0.000015430 0.000010633 -0.000005301 10 1 -0.000000553 0.000000551 -0.000017121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122059 RMS 0.000034027 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5187633843 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000045 0.000021 0.000021 Rot= 1.000000 -0.000004 -0.000033 -0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315959399 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23604880D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.70D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.60D-10 4.12D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.12D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D-16 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85798 -19.12746 -10.23003 -10.21502 -7.94432 Alpha occ. eigenvalues -- -5.90812 -5.90460 -5.89833 -1.03143 -0.80650 Alpha occ. eigenvalues -- -0.71162 -0.62218 -0.52126 -0.47707 -0.45459 Alpha occ. eigenvalues -- -0.43479 -0.39115 -0.35785 -0.33485 -0.28963 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01276 0.00231 0.01920 0.02300 0.03155 Alpha virt. eigenvalues -- 0.04910 0.06413 0.06538 0.07306 0.08572 Alpha virt. eigenvalues -- 0.09387 0.10643 0.12058 0.13101 0.15570 Alpha virt. eigenvalues -- 0.16741 0.17587 0.18891 0.21046 0.21959 Alpha virt. eigenvalues -- 0.23819 0.24240 0.26884 0.27563 0.29681 Alpha virt. eigenvalues -- 0.31078 0.31407 0.33258 0.34804 0.36986 Alpha virt. eigenvalues -- 0.40480 0.41719 0.43526 0.45682 0.49209 Alpha virt. eigenvalues -- 0.50515 0.52289 0.55534 0.59723 0.60212 Alpha virt. eigenvalues -- 0.62932 0.64417 0.67252 0.68762 0.70433 Alpha virt. eigenvalues -- 0.76731 0.78388 0.82031 0.85796 0.88473 Alpha virt. eigenvalues -- 0.93023 0.96819 1.02583 1.05290 1.08216 Alpha virt. eigenvalues -- 1.10885 1.17072 1.20323 1.23620 1.30035 Alpha virt. eigenvalues -- 1.31367 1.39278 1.45829 1.46755 1.50590 Alpha virt. eigenvalues -- 1.52058 1.59848 1.66891 1.68647 1.72112 Alpha virt. eigenvalues -- 1.74990 1.78019 1.80747 1.86970 1.88756 Alpha virt. eigenvalues -- 1.95157 2.04407 2.08131 2.10654 2.15009 Alpha virt. eigenvalues -- 2.17223 2.20178 2.24322 2.25305 2.26264 Alpha virt. eigenvalues -- 2.29921 2.32301 2.33568 2.37786 2.41563 Alpha virt. eigenvalues -- 2.46374 2.53002 2.62117 2.69547 2.71416 Alpha virt. eigenvalues -- 2.74250 2.78323 2.81254 2.97007 3.13645 Alpha virt. eigenvalues -- 3.21216 3.26239 3.29565 3.34757 3.38809 Alpha virt. eigenvalues -- 3.40800 3.47751 3.51304 3.52469 3.55455 Alpha virt. eigenvalues -- 3.73693 3.90254 4.18928 4.20579 4.39333 Alpha virt. eigenvalues -- 5.03684 5.40735 5.74882 6.87699 6.98869 Alpha virt. eigenvalues -- 7.02733 7.15377 7.31653 7.91433 17.32762 Alpha virt. eigenvalues -- 17.37049 17.55782 23.83868 23.93532 49.93783 Alpha virt. eigenvalues -- 189.07337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005475 0.085951 0.081092 -0.005789 -0.004994 -0.033036 2 C 0.085951 5.311883 0.036955 -0.006424 0.364986 0.419233 3 S 0.081092 0.036955 15.914678 0.274746 -0.041826 -0.044106 4 H -0.005789 -0.006424 0.274746 0.647797 -0.008287 0.005165 5 H -0.004994 0.364986 -0.041826 -0.008287 0.588808 -0.031209 6 H -0.033036 0.419233 -0.044106 0.005165 -0.031209 0.541253 7 O 0.181704 0.037136 -0.065300 -0.000334 0.003972 -0.006228 8 H -0.011338 -0.030794 0.036325 -0.001622 0.000645 -0.000679 9 H 0.386724 0.005589 -0.029545 0.003165 -0.005145 0.006372 10 H 0.430213 -0.058567 0.017754 -0.000082 -0.001678 -0.006265 7 8 9 10 1 C 0.181704 -0.011338 0.386724 0.430213 2 C 0.037136 -0.030794 0.005589 -0.058567 3 S -0.065300 0.036325 -0.029545 0.017754 4 H -0.000334 -0.001622 0.003165 -0.000082 5 H 0.003972 0.000645 -0.005145 -0.001678 6 H -0.006228 -0.000679 0.006372 -0.006265 7 O 8.076553 0.277373 -0.048249 -0.058427 8 H 0.277373 0.457110 -0.006078 0.009418 9 H -0.048249 -0.006078 0.632531 -0.048447 10 H -0.058427 0.009418 -0.048447 0.603774 Mulliken charges: 1 1 C -0.116002 2 C -0.165946 3 S -0.180774 4 H 0.091665 5 H 0.134729 6 H 0.149500 7 O -0.398200 8 H 0.269640 9 H 0.103082 10 H 0.112306 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099387 2 C 0.118283 3 S -0.089109 7 O -0.128560 APT charges: 1 1 C 0.431104 2 C 0.145592 3 S -0.140001 4 H 0.020825 5 H -0.034768 6 H -0.004539 7 O -0.607047 8 H 0.282225 9 H -0.063547 10 H -0.029844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337712 2 C 0.106285 3 S -0.119175 7 O -0.324822 Electronic spatial extent (au): = 441.5871 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6607 Y= 1.5293 Z= 1.0923 Tot= 1.9921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6692 YY= -31.6936 ZZ= -31.3698 XY= 2.8340 XZ= -0.7055 YZ= -0.5442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4250 YY= 2.5506 ZZ= 2.8744 XY= 2.8340 XZ= -0.7055 YZ= -0.5442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7558 YYY= -2.9391 ZZZ= 0.7855 XYY= 2.4040 XXY= 4.5083 XXZ= 5.2012 XZZ= -1.4369 YZZ= -0.0452 YYZ= -0.2107 XYZ= -0.4153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9612 YYYY= -124.8382 ZZZZ= -64.3835 XXXY= 19.4096 XXXZ= -6.9910 YYYX= -7.2307 YYYZ= 1.7474 ZZZX= -3.1865 ZZZY= -1.2431 XXYY= -89.9823 XXZZ= -75.3005 YYZZ= -34.6643 XXYZ= -2.0214 YYXZ= -1.6042 ZZXY= 0.0771 N-N= 1.675187633843D+02 E-N=-1.644877186834D+03 KE= 5.521075412260D+02 Exact polarizability: 58.574 2.936 49.996 -0.832 -0.427 45.041 Approx polarizability: 77.609 5.645 72.558 -3.328 -0.469 69.385 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056459 -0.000016377 0.000052653 2 6 0.000011760 0.000008154 -0.000056418 3 16 0.000122143 -0.000010271 0.000049983 4 1 0.000004741 0.000008227 0.000000172 5 1 -0.000001054 0.000002187 -0.000013076 6 1 0.000006080 -0.000008041 -0.000003740 7 8 -0.000065751 0.000024716 -0.000039601 8 1 -0.000004225 0.000002608 -0.000008379 9 1 -0.000014822 -0.000009251 0.000001408 10 1 -0.000002412 -0.000001953 0.000016997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122143 RMS 0.000034022 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5601228555 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000071 -0.000091 0.000193 Rot= 1.000000 0.000040 0.000017 -0.000012 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315958557 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23690443D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.80D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.15D-04 3.17D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.83D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.83D-10 4.32D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.30D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.97D-16 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85786 -19.12750 -10.23002 -10.21490 -7.94421 Alpha occ. eigenvalues -- -5.90800 -5.90449 -5.89821 -1.03145 -0.80657 Alpha occ. eigenvalues -- -0.71153 -0.62212 -0.52149 -0.47706 -0.45431 Alpha occ. eigenvalues -- -0.43483 -0.39127 -0.35786 -0.33470 -0.28970 Alpha occ. eigenvalues -- -0.25842 Alpha virt. eigenvalues -- -0.01273 0.00237 0.01921 0.02303 0.03146 Alpha virt. eigenvalues -- 0.04911 0.06417 0.06544 0.07306 0.08579 Alpha virt. eigenvalues -- 0.09393 0.10640 0.12055 0.13113 0.15583 Alpha virt. eigenvalues -- 0.16739 0.17578 0.18887 0.21044 0.21947 Alpha virt. eigenvalues -- 0.23814 0.24256 0.26898 0.27560 0.29685 Alpha virt. eigenvalues -- 0.31085 0.31404 0.33263 0.34798 0.36998 Alpha virt. eigenvalues -- 0.40488 0.41719 0.43519 0.45674 0.49216 Alpha virt. eigenvalues -- 0.50542 0.52312 0.55535 0.59730 0.60215 Alpha virt. eigenvalues -- 0.62953 0.64402 0.67263 0.68769 0.70435 Alpha virt. eigenvalues -- 0.76738 0.78389 0.82025 0.85860 0.88486 Alpha virt. eigenvalues -- 0.93062 0.96826 1.02590 1.05294 1.08213 Alpha virt. eigenvalues -- 1.10876 1.17080 1.20386 1.23604 1.30028 Alpha virt. eigenvalues -- 1.31340 1.39225 1.45741 1.46750 1.50541 Alpha virt. eigenvalues -- 1.52109 1.59886 1.66892 1.68721 1.72183 Alpha virt. eigenvalues -- 1.75010 1.78076 1.80757 1.86994 1.88818 Alpha virt. eigenvalues -- 1.95122 2.04364 2.08108 2.10693 2.14999 Alpha virt. eigenvalues -- 2.17259 2.20131 2.24331 2.25317 2.26226 Alpha virt. eigenvalues -- 2.29978 2.32301 2.33577 2.37807 2.41665 Alpha virt. eigenvalues -- 2.46347 2.53004 2.62079 2.69559 2.71445 Alpha virt. eigenvalues -- 2.74253 2.78351 2.81304 2.97017 3.13701 Alpha virt. eigenvalues -- 3.21204 3.26286 3.29539 3.34758 3.38859 Alpha virt. eigenvalues -- 3.40834 3.47709 3.51356 3.52461 3.55441 Alpha virt. eigenvalues -- 3.73695 3.90272 4.18942 4.20569 4.39368 Alpha virt. eigenvalues -- 5.03724 5.40692 5.74897 6.87716 6.98838 Alpha virt. eigenvalues -- 7.02714 7.15401 7.31655 7.91454 17.32780 Alpha virt. eigenvalues -- 17.37067 17.55820 23.83892 23.93531 49.93784 Alpha virt. eigenvalues -- 189.07376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006132 0.085723 0.081277 -0.005651 -0.004776 -0.033014 2 C 0.085723 5.311872 0.037227 -0.006605 0.364612 0.419272 3 S 0.081277 0.037227 15.914322 0.274666 -0.041652 -0.044008 4 H -0.005651 -0.006605 0.274666 0.648057 -0.008301 0.005169 5 H -0.004776 0.364612 -0.041652 -0.008301 0.588901 -0.031262 6 H -0.033014 0.419272 -0.044008 0.005169 -0.031262 0.541165 7 O 0.181302 0.037281 -0.065384 -0.000350 0.003991 -0.006244 8 H -0.011200 -0.030759 0.036191 -0.001619 0.000625 -0.000666 9 H 0.386822 0.005077 -0.029458 0.003182 -0.005140 0.006381 10 H 0.429955 -0.058386 0.017739 -0.000079 -0.001659 -0.006230 7 8 9 10 1 C 0.181302 -0.011200 0.386822 0.429955 2 C 0.037281 -0.030759 0.005077 -0.058386 3 S -0.065384 0.036191 -0.029458 0.017739 4 H -0.000350 -0.001619 0.003182 -0.000079 5 H 0.003991 0.000625 -0.005140 -0.001659 6 H -0.006244 -0.000666 0.006381 -0.006230 7 O 8.076543 0.277382 -0.048067 -0.058419 8 H 0.277382 0.457057 -0.006237 0.009452 9 H -0.048067 -0.006237 0.632511 -0.048226 10 H -0.058419 0.009452 -0.048226 0.603579 Mulliken charges: 1 1 C -0.116570 2 C -0.165313 3 S -0.180919 4 H 0.091532 5 H 0.134662 6 H 0.149438 7 O -0.398035 8 H 0.269774 9 H 0.103156 10 H 0.112276 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098862 2 C 0.118786 3 S -0.089388 7 O -0.128261 APT charges: 1 1 C 0.431411 2 C 0.144939 3 S -0.139754 4 H 0.020786 5 H -0.034832 6 H -0.004341 7 O -0.606969 8 H 0.282093 9 H -0.063464 10 H -0.029869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338078 2 C 0.105766 3 S -0.118968 7 O -0.324876 Electronic spatial extent (au): = 441.2593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6529 Y= 1.5229 Z= 1.1014 Tot= 1.9896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6751 YY= -31.6761 ZZ= -31.3690 XY= 2.8184 XZ= -0.6901 YZ= -0.5640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4350 YY= 2.5640 ZZ= 2.8710 XY= 2.8184 XZ= -0.6901 YZ= -0.5640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7942 YYY= -2.9725 ZZZ= 0.7723 XYY= 2.4309 XXY= 4.4879 XXZ= 5.1866 XZZ= -1.4349 YZZ= -0.0429 YYZ= -0.1862 XYZ= -0.4288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5821 YYYY= -124.7626 ZZZZ= -64.4354 XXXY= 19.4155 XXXZ= -6.9491 YYYX= -7.2304 YYYZ= 1.7290 ZZZX= -3.1803 ZZZY= -1.2277 XXYY= -89.8532 XXZZ= -75.2421 YYZZ= -34.6801 XXYZ= -2.0242 YYXZ= -1.5710 ZZXY= 0.0947 N-N= 1.675601228555D+02 E-N=-1.644962486209D+03 KE= 5.521086639489D+02 Exact polarizability: 58.542 2.922 50.006 -0.826 -0.437 45.042 Approx polarizability: 77.546 5.629 72.575 -3.323 -0.491 69.402 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110209 0.000060429 0.000024113 2 6 0.000074127 -0.000058437 0.000015540 3 16 -0.000134215 -0.000079523 0.000024865 4 1 -0.000028079 0.000019026 -0.000004739 5 1 0.000001206 -0.000002628 -0.000010873 6 1 0.000007978 -0.000015733 0.000000762 7 8 -0.000033227 -0.000005101 0.000065834 8 1 -0.000019877 0.000064502 -0.000109341 9 1 0.000016305 0.000010778 0.000002233 10 1 0.000005573 0.000006687 -0.000008394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134215 RMS 0.000049868 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5442893954 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000071 0.000091 -0.000193 Rot= 1.000000 -0.000040 -0.000017 0.000012 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315958536 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23618642D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.54D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.37D-10 3.87D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.98D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.84D-16 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85808 -19.12736 -10.23001 -10.21510 -7.94442 Alpha occ. eigenvalues -- -5.90822 -5.90470 -5.89843 -1.03139 -0.80651 Alpha occ. eigenvalues -- -0.71163 -0.62227 -0.52105 -0.47725 -0.45474 Alpha occ. eigenvalues -- -0.43473 -0.39110 -0.35793 -0.33488 -0.28955 Alpha occ. eigenvalues -- -0.25863 Alpha virt. eigenvalues -- -0.01282 0.00232 0.01920 0.02295 0.03164 Alpha virt. eigenvalues -- 0.04909 0.06413 0.06533 0.07300 0.08561 Alpha virt. eigenvalues -- 0.09390 0.10644 0.12052 0.13093 0.15562 Alpha virt. eigenvalues -- 0.16744 0.17615 0.18878 0.21054 0.21959 Alpha virt. eigenvalues -- 0.23842 0.24230 0.26883 0.27556 0.29682 Alpha virt. eigenvalues -- 0.31075 0.31398 0.33249 0.34800 0.36974 Alpha virt. eigenvalues -- 0.40464 0.41711 0.43522 0.45692 0.49228 Alpha virt. eigenvalues -- 0.50535 0.52281 0.55521 0.59732 0.60196 Alpha virt. eigenvalues -- 0.62929 0.64444 0.67282 0.68745 0.70419 Alpha virt. eigenvalues -- 0.76715 0.78387 0.82009 0.85740 0.88485 Alpha virt. eigenvalues -- 0.93000 0.96817 1.02621 1.05311 1.08264 Alpha virt. eigenvalues -- 1.10884 1.17093 1.20242 1.23596 1.30034 Alpha virt. eigenvalues -- 1.31371 1.39331 1.45885 1.46773 1.50615 Alpha virt. eigenvalues -- 1.52050 1.59831 1.66846 1.68595 1.72050 Alpha virt. eigenvalues -- 1.74996 1.78018 1.80777 1.86955 1.88660 Alpha virt. eigenvalues -- 1.95167 2.04457 2.08159 2.10630 2.15055 Alpha virt. eigenvalues -- 2.17196 2.20258 2.24317 2.25285 2.26346 Alpha virt. eigenvalues -- 2.29846 2.32301 2.33621 2.37755 2.41529 Alpha virt. eigenvalues -- 2.46420 2.52987 2.62193 2.69571 2.71372 Alpha virt. eigenvalues -- 2.74258 2.78366 2.81236 2.96994 3.13677 Alpha virt. eigenvalues -- 3.21239 3.26250 3.29536 3.34784 3.38758 Alpha virt. eigenvalues -- 3.40778 3.47746 3.51294 3.52474 3.55458 Alpha virt. eigenvalues -- 3.73645 3.90256 4.18926 4.20551 4.39371 Alpha virt. eigenvalues -- 5.03669 5.40801 5.74849 6.87704 6.98916 Alpha virt. eigenvalues -- 7.02763 7.15361 7.31670 7.91464 17.32757 Alpha virt. eigenvalues -- 17.37036 17.55791 23.83862 23.93561 49.93796 Alpha virt. eigenvalues -- 189.07361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003382 0.087558 0.080593 -0.006064 -0.005473 -0.033174 2 C 0.087558 5.310412 0.037342 -0.006283 0.365696 0.419350 3 S 0.080593 0.037342 15.914514 0.274971 -0.041956 -0.044043 4 H -0.006064 -0.006283 0.274971 0.647552 -0.008263 0.005157 5 H -0.005473 0.365696 -0.041956 -0.008263 0.588621 -0.031195 6 H -0.033174 0.419350 -0.044043 0.005157 -0.031195 0.541069 7 O 0.182655 0.036628 -0.065555 -0.000316 0.003957 -0.006256 8 H -0.011904 -0.030507 0.036509 -0.001619 0.000661 -0.000700 9 H 0.386778 0.005930 -0.029801 0.003191 -0.005053 0.006357 10 H 0.430191 -0.058572 0.017850 -0.000081 -0.001714 -0.006228 7 8 9 10 1 C 0.182655 -0.011904 0.386778 0.430191 2 C 0.036628 -0.030507 0.005930 -0.058572 3 S -0.065555 0.036509 -0.029801 0.017850 4 H -0.000316 -0.001619 0.003191 -0.000081 5 H 0.003957 0.000661 -0.005053 -0.001714 6 H -0.006256 -0.000700 0.006357 -0.006228 7 O 8.076521 0.277464 -0.048297 -0.058399 8 H 0.277464 0.457109 -0.005946 0.009386 9 H -0.048297 -0.005946 0.632517 -0.048633 10 H -0.058399 0.009386 -0.048633 0.603922 Mulliken charges: 1 1 C -0.114544 2 C -0.167554 3 S -0.180423 4 H 0.091755 5 H 0.134720 6 H 0.149664 7 O -0.398402 8 H 0.269548 9 H 0.102958 10 H 0.112279 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100693 2 C 0.116830 3 S -0.088668 7 O -0.128854 APT charges: 1 1 C 0.430518 2 C 0.146092 3 S -0.140263 4 H 0.020940 5 H -0.034684 6 H -0.004525 7 O -0.607238 8 H 0.282479 9 H -0.063475 10 H -0.029841 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337201 2 C 0.106882 3 S -0.119324 7 O -0.324759 Electronic spatial extent (au): = 441.3852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6692 Y= 1.5367 Z= 1.0806 Tot= 1.9943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6654 YY= -31.7095 ZZ= -31.3674 XY= 2.8448 XZ= -0.7183 YZ= -0.5113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 2.5379 ZZ= 2.8800 XY= 2.8448 XZ= -0.7183 YZ= -0.5113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7480 YYY= -2.8905 ZZZ= 0.7947 XYY= 2.3664 XXY= 4.5362 XXZ= 5.2283 XZZ= -1.4374 YZZ= -0.0512 YYZ= -0.2533 XYZ= -0.3982 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5793 YYYY= -124.8324 ZZZZ= -64.4356 XXXY= 19.3545 XXXZ= -6.9731 YYYX= -7.2026 YYYZ= 1.7946 ZZZX= -3.1800 ZZZY= -1.2423 XXYY= -89.9675 XXZZ= -75.2710 YYZZ= -34.6606 XXYZ= -1.9911 YYXZ= -1.6273 ZZXY= 0.0531 N-N= 1.675442893954D+02 E-N=-1.644926982179D+03 KE= 5.521076649324D+02 Exact polarizability: 58.581 2.940 49.970 -0.844 -0.415 45.044 Approx polarizability: 77.650 5.646 72.534 -3.346 -0.434 69.384 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109961 -0.000058563 -0.000023842 2 6 -0.000074747 0.000059028 -0.000014861 3 16 0.000133641 0.000078733 -0.000022975 4 1 0.000029150 -0.000020138 0.000003603 5 1 -0.000002074 0.000001707 0.000009947 6 1 -0.000008943 0.000014876 -0.000000654 7 8 -0.000024169 -0.000044734 -0.000057905 8 1 0.000079305 -0.000016880 0.000102347 9 1 -0.000015841 -0.000009799 -0.000003294 10 1 -0.000006361 -0.000004231 0.000007633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133641 RMS 0.000050035 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5535403966 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000121 -0.000089 0.000039 Rot= 1.000000 0.000111 0.000009 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315958311 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23652706D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.16D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.81D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.83D-10 4.27D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.34D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.07D-16 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85796 -19.12742 -10.23004 -10.21494 -7.94429 Alpha occ. eigenvalues -- -5.90809 -5.90457 -5.89830 -1.03151 -0.80641 Alpha occ. eigenvalues -- -0.71161 -0.62218 -0.52134 -0.47712 -0.45448 Alpha occ. eigenvalues -- -0.43488 -0.39107 -0.35785 -0.33477 -0.28966 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01272 0.00232 0.01920 0.02299 0.03150 Alpha virt. eigenvalues -- 0.04910 0.06413 0.06542 0.07308 0.08571 Alpha virt. eigenvalues -- 0.09383 0.10644 0.12043 0.13107 0.15581 Alpha virt. eigenvalues -- 0.16736 0.17599 0.18884 0.21058 0.21936 Alpha virt. eigenvalues -- 0.23815 0.24251 0.26903 0.27552 0.29694 Alpha virt. eigenvalues -- 0.31072 0.31400 0.33262 0.34798 0.37000 Alpha virt. eigenvalues -- 0.40478 0.41716 0.43526 0.45692 0.49223 Alpha virt. eigenvalues -- 0.50536 0.52272 0.55528 0.59731 0.60209 Alpha virt. eigenvalues -- 0.62941 0.64416 0.67291 0.68767 0.70433 Alpha virt. eigenvalues -- 0.76714 0.78384 0.82029 0.85773 0.88473 Alpha virt. eigenvalues -- 0.93042 0.96810 1.02590 1.05283 1.08284 Alpha virt. eigenvalues -- 1.10878 1.17119 1.20351 1.23597 1.30032 Alpha virt. eigenvalues -- 1.31350 1.39266 1.45785 1.46769 1.50561 Alpha virt. eigenvalues -- 1.52050 1.59874 1.66874 1.68698 1.72135 Alpha virt. eigenvalues -- 1.74983 1.78046 1.80829 1.86985 1.88771 Alpha virt. eigenvalues -- 1.95138 2.04365 2.08122 2.10663 2.14996 Alpha virt. eigenvalues -- 2.17246 2.20173 2.24327 2.25306 2.26300 Alpha virt. eigenvalues -- 2.29931 2.32286 2.33578 2.37804 2.41636 Alpha virt. eigenvalues -- 2.46392 2.52946 2.62127 2.69585 2.71390 Alpha virt. eigenvalues -- 2.74273 2.78396 2.81270 2.96991 3.13714 Alpha virt. eigenvalues -- 3.21206 3.26342 3.29495 3.34746 3.38851 Alpha virt. eigenvalues -- 3.40821 3.47688 3.51326 3.52457 3.55443 Alpha virt. eigenvalues -- 3.73668 3.90294 4.18945 4.20541 4.39424 Alpha virt. eigenvalues -- 5.03734 5.40753 5.74898 6.87737 6.98868 Alpha virt. eigenvalues -- 7.02755 7.15376 7.31657 7.91433 17.32769 Alpha virt. eigenvalues -- 17.37049 17.55818 23.83893 23.93556 49.93797 Alpha virt. eigenvalues -- 189.07342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007148 0.085300 0.080886 -0.005696 -0.004776 -0.033214 2 C 0.085300 5.311249 0.038463 -0.006686 0.364606 0.419628 3 S 0.080886 0.038463 15.913703 0.274774 -0.041888 -0.044169 4 H -0.005696 -0.006686 0.274774 0.647917 -0.008217 0.005164 5 H -0.004776 0.364606 -0.041888 -0.008217 0.589018 -0.031264 6 H -0.033214 0.419628 -0.044169 0.005164 -0.031264 0.541069 7 O 0.181229 0.037092 -0.065414 -0.000337 0.004012 -0.006313 8 H -0.011366 -0.030887 0.036389 -0.001619 0.000643 -0.000681 9 H 0.386536 0.005385 -0.029385 0.003174 -0.005036 0.006368 10 H 0.430077 -0.058391 0.017715 -0.000079 -0.001693 -0.006257 7 8 9 10 1 C 0.181229 -0.011366 0.386536 0.430077 2 C 0.037092 -0.030887 0.005385 -0.058391 3 S -0.065414 0.036389 -0.029385 0.017715 4 H -0.000337 -0.001619 0.003174 -0.000079 5 H 0.004012 0.000643 -0.005036 -0.001693 6 H -0.006313 -0.000681 0.006368 -0.006257 7 O 8.076669 0.277476 -0.047975 -0.058354 8 H 0.277476 0.457035 -0.006158 0.009429 9 H -0.047975 -0.006158 0.632379 -0.048385 10 H -0.058354 0.009429 -0.048385 0.603608 Mulliken charges: 1 1 C -0.116124 2 C -0.165757 3 S -0.181073 4 H 0.091606 5 H 0.134595 6 H 0.149670 7 O -0.398085 8 H 0.269740 9 H 0.103096 10 H 0.112331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099304 2 C 0.118509 3 S -0.089468 7 O -0.128345 APT charges: 1 1 C 0.430756 2 C 0.145731 3 S -0.140049 4 H 0.020783 5 H -0.034929 6 H -0.004379 7 O -0.607141 8 H 0.282340 9 H -0.063375 10 H -0.029736 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337644 2 C 0.106423 3 S -0.119266 7 O -0.324801 Electronic spatial extent (au): = 441.3101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6551 Y= 1.5273 Z= 1.0973 Tot= 1.9914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6591 YY= -31.6965 ZZ= -31.3679 XY= 2.8343 XZ= -0.6944 YZ= -0.5517 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 2.5447 ZZ= 2.8732 XY= 2.8343 XZ= -0.6944 YZ= -0.5517 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7843 YYY= -2.9265 ZZZ= 0.7861 XYY= 2.4068 XXY= 4.5076 XXZ= 5.2011 XZZ= -1.4297 YZZ= -0.0518 YYZ= -0.2030 XYZ= -0.4188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5727 YYYY= -124.7383 ZZZZ= -64.4498 XXXY= 19.3146 XXXZ= -6.9581 YYYX= -7.3010 YYYZ= 1.7206 ZZZX= -3.1884 ZZZY= -1.2422 XXYY= -89.9009 XXZZ= -75.2589 YYZZ= -34.6774 XXYZ= -2.0291 YYXZ= -1.5886 ZZXY= 0.0575 N-N= 1.675535403966D+02 E-N=-1.644947984075D+03 KE= 5.521082893885D+02 Exact polarizability: 58.571 2.940 49.990 -0.831 -0.428 45.046 Approx polarizability: 77.609 5.656 72.554 -3.330 -0.470 69.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163616 -0.000097464 -0.000140112 2 6 -0.000152821 0.000139692 -0.000054555 3 16 0.000177754 0.000038729 0.000067205 4 1 -0.000009019 0.000033901 -0.000004300 5 1 -0.000003190 -0.000005847 0.000041087 6 1 -0.000035409 0.000056461 -0.000001048 7 8 0.000224330 -0.000151056 0.000158501 8 1 0.000008021 0.000000616 -0.000059217 9 1 -0.000035187 -0.000009826 -0.000014133 10 1 -0.000010864 -0.000005205 0.000006571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224330 RMS 0.000091349 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5510981985 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000121 0.000089 -0.000039 Rot= 1.000000 -0.000111 -0.000009 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315958298 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23655082D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.10D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.56D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.37D-10 3.91D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.93D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.75D-16 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85798 -19.12744 -10.22999 -10.21506 -7.94433 Alpha occ. eigenvalues -- -5.90813 -5.90462 -5.89834 -1.03135 -0.80667 Alpha occ. eigenvalues -- -0.71155 -0.62222 -0.52120 -0.47720 -0.45457 Alpha occ. eigenvalues -- -0.43467 -0.39130 -0.35793 -0.33481 -0.28959 Alpha occ. eigenvalues -- -0.25853 Alpha virt. eigenvalues -- -0.01282 0.00237 0.01920 0.02299 0.03160 Alpha virt. eigenvalues -- 0.04910 0.06418 0.06535 0.07298 0.08569 Alpha virt. eigenvalues -- 0.09400 0.10640 0.12065 0.13099 0.15564 Alpha virt. eigenvalues -- 0.16746 0.17594 0.18881 0.21039 0.21970 Alpha virt. eigenvalues -- 0.23840 0.24234 0.26878 0.27563 0.29672 Alpha virt. eigenvalues -- 0.31088 0.31403 0.33250 0.34800 0.36972 Alpha virt. eigenvalues -- 0.40474 0.41714 0.43515 0.45674 0.49221 Alpha virt. eigenvalues -- 0.50541 0.52321 0.55529 0.59732 0.60204 Alpha virt. eigenvalues -- 0.62941 0.64431 0.67255 0.68746 0.70422 Alpha virt. eigenvalues -- 0.76738 0.78391 0.82005 0.85828 0.88498 Alpha virt. eigenvalues -- 0.93020 0.96832 1.02621 1.05319 1.08196 Alpha virt. eigenvalues -- 1.10882 1.17061 1.20270 1.23603 1.30030 Alpha virt. eigenvalues -- 1.31360 1.39293 1.45846 1.46749 1.50595 Alpha virt. eigenvalues -- 1.52106 1.59843 1.66866 1.68618 1.72098 Alpha virt. eigenvalues -- 1.75028 1.78043 1.80705 1.86966 1.88706 Alpha virt. eigenvalues -- 1.95148 2.04458 2.08150 2.10659 2.15058 Alpha virt. eigenvalues -- 2.17208 2.20215 2.24321 2.25295 2.26273 Alpha virt. eigenvalues -- 2.29894 2.32317 2.33620 2.37755 2.41557 Alpha virt. eigenvalues -- 2.46375 2.53045 2.62144 2.69545 2.71426 Alpha virt. eigenvalues -- 2.74239 2.78321 2.81269 2.97033 3.13663 Alpha virt. eigenvalues -- 3.21238 3.26194 3.29582 3.34796 3.38764 Alpha virt. eigenvalues -- 3.40791 3.47767 3.51326 3.52476 3.55457 Alpha virt. eigenvalues -- 3.73671 3.90236 4.18921 4.20579 4.39313 Alpha virt. eigenvalues -- 5.03660 5.40742 5.74860 6.87683 6.98887 Alpha virt. eigenvalues -- 7.02720 7.15388 7.31667 7.91485 17.32769 Alpha virt. eigenvalues -- 17.37054 17.55794 23.83860 23.93536 49.93787 Alpha virt. eigenvalues -- 189.07394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002396 0.087968 0.080982 -0.006018 -0.005482 -0.032970 2 C 0.087968 5.311018 0.036119 -0.006204 0.365710 0.418990 3 S 0.080982 0.036119 15.915132 0.274864 -0.041721 -0.043882 4 H -0.006018 -0.006204 0.274864 0.647690 -0.008348 0.005162 5 H -0.005482 0.365710 -0.041721 -0.008348 0.588505 -0.031194 6 H -0.032970 0.418990 -0.043882 0.005162 -0.031194 0.541168 7 O 0.182719 0.036826 -0.065526 -0.000328 0.003937 -0.006189 8 H -0.011735 -0.030377 0.036308 -0.001619 0.000643 -0.000684 9 H 0.387052 0.005630 -0.029874 0.003199 -0.005158 0.006370 10 H 0.430074 -0.058567 0.017871 -0.000081 -0.001681 -0.006201 7 8 9 10 1 C 0.182719 -0.011735 0.387052 0.430074 2 C 0.036826 -0.030377 0.005630 -0.058567 3 S -0.065526 0.036308 -0.029874 0.017871 4 H -0.000328 -0.001619 0.003199 -0.000081 5 H 0.003937 0.000643 -0.005158 -0.001681 6 H -0.006189 -0.000684 0.006370 -0.006201 7 O 8.076379 0.277383 -0.048390 -0.058462 8 H 0.277383 0.457120 -0.006024 0.009408 9 H -0.048390 -0.006024 0.632652 -0.048473 10 H -0.058462 0.009408 -0.048473 0.603889 Mulliken charges: 1 1 C -0.114985 2 C -0.167113 3 S -0.180272 4 H 0.091682 5 H 0.134788 6 H 0.149431 7 O -0.398349 8 H 0.269578 9 H 0.103017 10 H 0.112224 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100256 2 C 0.117105 3 S -0.088590 7 O -0.128771 APT charges: 1 1 C 0.431176 2 C 0.145302 3 S -0.139969 4 H 0.020943 5 H -0.034590 6 H -0.004489 7 O -0.607078 8 H 0.282237 9 H -0.063567 10 H -0.029967 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337642 2 C 0.106224 3 S -0.119026 7 O -0.324841 Electronic spatial extent (au): = 441.3343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6670 Y= 1.5324 Z= 1.0847 Tot= 1.9924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6814 YY= -31.6890 ZZ= -31.3687 XY= 2.8291 XZ= -0.7141 YZ= -0.5235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4350 YY= 2.5574 ZZ= 2.8777 XY= 2.8291 XZ= -0.7141 YZ= -0.5235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7579 YYY= -2.9367 ZZZ= 0.7810 XYY= 2.3905 XXY= 4.5169 XXZ= 5.2135 XZZ= -1.4427 YZZ= -0.0422 YYZ= -0.2369 XYZ= -0.4080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5885 YYYY= -124.8565 ZZZZ= -64.4211 XXXY= 19.4563 XXXZ= -6.9644 YYYX= -7.1317 YYYZ= 1.8035 ZZZX= -3.1718 ZZZY= -1.2279 XXYY= -89.9201 XXZZ= -75.2544 YYZZ= -34.6635 XXYZ= -1.9858 YYXZ= -1.6102 ZZXY= 0.0906 N-N= 1.675510981985D+02 E-N=-1.644941948377D+03 KE= 5.521081193610D+02 Exact polarizability: 58.552 2.922 49.985 -0.838 -0.424 45.040 Approx polarizability: 77.587 5.619 72.555 -3.339 -0.455 69.384 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164946 0.000099755 0.000140144 2 6 0.000150898 -0.000135061 0.000051427 3 16 -0.000177914 -0.000039834 -0.000064708 4 1 0.000009542 -0.000035002 0.000003301 5 1 0.000003550 0.000001060 -0.000043612 6 1 0.000034100 -0.000057556 0.000005935 7 8 -0.000236738 0.000140755 -0.000155579 8 1 0.000006204 0.000009204 0.000057549 9 1 0.000035660 0.000010510 0.000012605 10 1 0.000009751 0.000006171 -0.000007061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236738 RMS 0.000091443 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.4823671736 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000063 0.000064 0.000072 Rot= 1.000000 -0.000048 0.000016 0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315957160 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23665143D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.92D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.19D+00 5.80D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.02D-01 6.87D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.15D-04 3.20D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.72D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.60D-10 4.05D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.11D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.86D-16 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85802 -19.12744 -10.23009 -10.21518 -7.94433 Alpha occ. eigenvalues -- -5.90813 -5.90462 -5.89834 -1.03143 -0.80612 Alpha occ. eigenvalues -- -0.71153 -0.62226 -0.52128 -0.47701 -0.45435 Alpha occ. eigenvalues -- -0.43470 -0.39121 -0.35791 -0.33476 -0.28961 Alpha occ. eigenvalues -- -0.25856 Alpha virt. eigenvalues -- -0.01286 0.00210 0.01922 0.02297 0.03151 Alpha virt. eigenvalues -- 0.04909 0.06416 0.06538 0.07302 0.08535 Alpha virt. eigenvalues -- 0.09393 0.10640 0.12046 0.13102 0.15582 Alpha virt. eigenvalues -- 0.16742 0.17595 0.18883 0.21052 0.21952 Alpha virt. eigenvalues -- 0.23830 0.24237 0.26891 0.27550 0.29677 Alpha virt. eigenvalues -- 0.31076 0.31397 0.33249 0.34801 0.36977 Alpha virt. eigenvalues -- 0.40467 0.41698 0.43520 0.45669 0.49217 Alpha virt. eigenvalues -- 0.50521 0.52299 0.55529 0.59708 0.60202 Alpha virt. eigenvalues -- 0.62946 0.64420 0.67267 0.68750 0.70417 Alpha virt. eigenvalues -- 0.76655 0.78331 0.81964 0.85834 0.88479 Alpha virt. eigenvalues -- 0.93019 0.96818 1.02600 1.05285 1.08212 Alpha virt. eigenvalues -- 1.10871 1.17082 1.20292 1.23577 1.30016 Alpha virt. eigenvalues -- 1.31346 1.39271 1.45793 1.46752 1.50566 Alpha virt. eigenvalues -- 1.52090 1.59820 1.66902 1.68654 1.72101 Alpha virt. eigenvalues -- 1.75004 1.78047 1.80723 1.86968 1.88714 Alpha virt. eigenvalues -- 1.95099 2.04399 2.08063 2.10654 2.15021 Alpha virt. eigenvalues -- 2.17217 2.20164 2.24309 2.25282 2.26264 Alpha virt. eigenvalues -- 2.29930 2.32299 2.33587 2.37790 2.41596 Alpha virt. eigenvalues -- 2.46322 2.52975 2.62134 2.69533 2.71426 Alpha virt. eigenvalues -- 2.74224 2.78327 2.81278 2.97028 3.13640 Alpha virt. eigenvalues -- 3.21137 3.26218 3.29493 3.34754 3.38787 Alpha virt. eigenvalues -- 3.40750 3.47683 3.51305 3.52459 3.55426 Alpha virt. eigenvalues -- 3.73714 3.90248 4.18916 4.20552 4.39279 Alpha virt. eigenvalues -- 5.03695 5.40748 5.74867 6.87707 6.98873 Alpha virt. eigenvalues -- 7.02716 7.15381 7.31661 7.91365 17.32754 Alpha virt. eigenvalues -- 17.37038 17.55757 23.83838 23.93539 49.93790 Alpha virt. eigenvalues -- 189.07265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003777 0.087436 0.081174 -0.005824 -0.005399 -0.032990 2 C 0.087436 5.310275 0.037903 -0.006362 0.365350 0.419120 3 S 0.081174 0.037903 15.913188 0.274761 -0.041529 -0.043739 4 H -0.005824 -0.006362 0.274761 0.647708 -0.008266 0.005129 5 H -0.005399 0.365350 -0.041529 -0.008266 0.588311 -0.031186 6 H -0.032990 0.419120 -0.043739 0.005129 -0.031186 0.540895 7 O 0.181960 0.036705 -0.065437 -0.000327 0.003994 -0.006210 8 H -0.011536 -0.030529 0.036259 -0.001623 0.000637 -0.000671 9 H 0.386906 0.005259 -0.029590 0.003180 -0.005102 0.006362 10 H 0.429995 -0.058306 0.017719 -0.000080 -0.001663 -0.006189 7 8 9 10 1 C 0.181960 -0.011536 0.386906 0.429995 2 C 0.036705 -0.030529 0.005259 -0.058306 3 S -0.065437 0.036259 -0.029590 0.017719 4 H -0.000327 -0.001623 0.003180 -0.000080 5 H 0.003994 0.000637 -0.005102 -0.001663 6 H -0.006210 -0.000671 0.006362 -0.006189 7 O 8.076505 0.277490 -0.048173 -0.058378 8 H 0.277490 0.456963 -0.006127 0.009418 9 H -0.048173 -0.006127 0.632575 -0.048379 10 H -0.058378 0.009418 -0.048379 0.603513 Mulliken charges: 1 1 C -0.115500 2 C -0.166851 3 S -0.180710 4 H 0.091703 5 H 0.134852 6 H 0.149478 7 O -0.398130 8 H 0.269719 9 H 0.103089 10 H 0.112351 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099940 2 C 0.117478 3 S -0.089006 7 O -0.128412 APT charges: 1 1 C 0.430685 2 C 0.146646 3 S -0.141054 4 H 0.021011 5 H -0.034756 6 H -0.004599 7 O -0.607102 8 H 0.282301 9 H -0.063450 10 H -0.029680 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337554 2 C 0.107290 3 S -0.120043 7 O -0.324801 Electronic spatial extent (au): = 441.5874 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6575 Y= 1.5317 Z= 1.0925 Tot= 1.9929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6715 YY= -31.6927 ZZ= -31.3681 XY= 2.8354 XZ= -0.6997 YZ= -0.5394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4274 YY= 2.5514 ZZ= 2.8760 XY= 2.8354 XZ= -0.6997 YZ= -0.5394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8025 YYY= -2.9319 ZZZ= 0.7781 XYY= 2.4003 XXY= 4.5140 XXZ= 5.2015 XZZ= -1.4393 YZZ= -0.0452 YYZ= -0.2168 XYZ= -0.4180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7894 YYYY= -124.9392 ZZZZ= -64.4528 XXXY= 19.3524 XXXZ= -6.9378 YYYX= -7.2698 YYYZ= 1.7817 ZZZX= -3.1801 ZZZY= -1.2211 XXYY= -89.9688 XXZZ= -75.2998 YYZZ= -34.6915 XXYZ= -1.9933 YYXZ= -1.5903 ZZXY= 0.0548 N-N= 1.674823671736D+02 E-N=-1.644802524710D+03 KE= 5.521043917467D+02 Exact polarizability: 58.614 2.954 50.018 -0.833 -0.431 45.047 Approx polarizability: 77.697 5.697 72.619 -3.332 -0.469 69.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199500 -0.000034516 -0.000024843 2 6 -0.000360279 -0.000495446 0.000271628 3 16 0.000644411 0.000577676 -0.000155416 4 1 -0.000032270 -0.000021048 -0.000003576 5 1 -0.000014298 -0.000018634 -0.000027378 6 1 -0.000019598 -0.000077273 0.000020473 7 8 -0.000000817 0.000037479 0.000004879 8 1 0.000002692 -0.000003937 -0.000030285 9 1 0.000033556 0.000019989 0.000001208 10 1 -0.000053895 0.000015710 -0.000056688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644411 RMS 0.000206851 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.6225328609 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000063 -0.000064 -0.000072 Rot= 1.000000 0.000048 -0.000016 -0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315957157 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23642964D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 1.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.13D+00 5.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.00D-01 6.79D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.09D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.55D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.42D-10 4.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.00D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.80D-16 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85791 -19.12742 -10.22994 -10.21482 -7.94430 Alpha occ. eigenvalues -- -5.90810 -5.90457 -5.89830 -1.03143 -0.80697 Alpha occ. eigenvalues -- -0.71163 -0.62214 -0.52126 -0.47730 -0.45469 Alpha occ. eigenvalues -- -0.43486 -0.39116 -0.35788 -0.33482 -0.28965 Alpha occ. eigenvalues -- -0.25849 Alpha virt. eigenvalues -- -0.01269 0.00258 0.01918 0.02301 0.03159 Alpha virt. eigenvalues -- 0.04911 0.06414 0.06539 0.07304 0.08606 Alpha virt. eigenvalues -- 0.09390 0.10645 0.12061 0.13105 0.15563 Alpha virt. eigenvalues -- 0.16740 0.17599 0.18882 0.21046 0.21954 Alpha virt. eigenvalues -- 0.23826 0.24248 0.26890 0.27566 0.29689 Alpha virt. eigenvalues -- 0.31084 0.31405 0.33263 0.34798 0.36996 Alpha virt. eigenvalues -- 0.40485 0.41732 0.43520 0.45696 0.49227 Alpha virt. eigenvalues -- 0.50556 0.52294 0.55529 0.59756 0.60210 Alpha virt. eigenvalues -- 0.62936 0.64427 0.67280 0.68764 0.70438 Alpha virt. eigenvalues -- 0.76797 0.78445 0.82070 0.85767 0.88492 Alpha virt. eigenvalues -- 0.93043 0.96823 1.02611 1.05318 1.08265 Alpha virt. eigenvalues -- 1.10889 1.17096 1.20330 1.23624 1.30045 Alpha virt. eigenvalues -- 1.31364 1.39289 1.45837 1.46767 1.50590 Alpha virt. eigenvalues -- 1.52066 1.59897 1.66838 1.68661 1.72132 Alpha virt. eigenvalues -- 1.75006 1.78044 1.80809 1.86983 1.88761 Alpha virt. eigenvalues -- 1.95187 2.04424 2.08211 2.10668 2.15034 Alpha virt. eigenvalues -- 2.17238 2.20223 2.24340 2.25319 2.26310 Alpha virt. eigenvalues -- 2.29897 2.32305 2.33610 2.37770 2.41597 Alpha virt. eigenvalues -- 2.46445 2.53016 2.62139 2.69598 2.71389 Alpha virt. eigenvalues -- 2.74288 2.78390 2.81262 2.96997 3.13737 Alpha virt. eigenvalues -- 3.21307 3.26318 3.29585 3.34788 3.38827 Alpha virt. eigenvalues -- 3.40863 3.47771 3.51346 3.52475 3.55474 Alpha virt. eigenvalues -- 3.73624 3.90280 4.18952 4.20568 4.39458 Alpha virt. eigenvalues -- 5.03698 5.40748 5.74896 6.87713 6.98882 Alpha virt. eigenvalues -- 7.02759 7.15383 7.31662 7.91555 17.32783 Alpha virt. eigenvalues -- 17.37065 17.55854 23.83916 23.93552 49.93794 Alpha virt. eigenvalues -- 189.07473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005767 0.085824 0.080700 -0.005890 -0.004859 -0.033191 2 C 0.085824 5.311997 0.036676 -0.006530 0.364969 0.419494 3 S 0.080700 0.036676 15.915648 0.274876 -0.042084 -0.044313 4 H -0.005890 -0.006530 0.274876 0.647902 -0.008299 0.005197 5 H -0.004859 0.364969 -0.042084 -0.008299 0.589215 -0.031273 6 H -0.033191 0.419494 -0.044313 0.005197 -0.031273 0.541342 7 O 0.181989 0.037225 -0.065506 -0.000338 0.003954 -0.006291 8 H -0.011567 -0.030737 0.036439 -0.001615 0.000649 -0.000695 9 H 0.386678 0.005759 -0.029669 0.003193 -0.005091 0.006376 10 H 0.430159 -0.058655 0.017867 -0.000080 -0.001711 -0.006269 7 8 9 10 1 C 0.181989 -0.011567 0.386678 0.430159 2 C 0.037225 -0.030737 0.005759 -0.058655 3 S -0.065506 0.036439 -0.029669 0.017867 4 H -0.000338 -0.001615 0.003193 -0.000080 5 H 0.003954 0.000649 -0.005091 -0.001711 6 H -0.006291 -0.000695 0.006376 -0.006269 7 O 8.076524 0.277378 -0.048194 -0.058438 8 H 0.277378 0.457185 -0.006055 0.009419 9 H -0.048194 -0.006055 0.632457 -0.048479 10 H -0.058438 0.009419 -0.048479 0.603983 Mulliken charges: 1 1 C -0.115609 2 C -0.166021 3 S -0.180635 4 H 0.091583 5 H 0.134530 6 H 0.149624 7 O -0.398302 8 H 0.269599 9 H 0.103025 10 H 0.112205 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099621 2 C 0.118134 3 S -0.089051 7 O -0.128703 APT charges: 1 1 C 0.431258 2 C 0.144379 3 S -0.138956 4 H 0.020711 5 H -0.034762 6 H -0.004267 7 O -0.607124 8 H 0.282277 9 H -0.063494 10 H -0.030021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337743 2 C 0.105349 3 S -0.118245 7 O -0.324847 Electronic spatial extent (au): = 441.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6647 Y= 1.5280 Z= 1.0895 Tot= 1.9909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6690 YY= -31.6927 ZZ= -31.3686 XY= 2.8280 XZ= -0.7088 YZ= -0.5358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4256 YY= 2.5507 ZZ= 2.8749 XY= 2.8280 XZ= -0.7088 YZ= -0.5358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7397 YYY= -2.9314 ZZZ= 0.7889 XYY= 2.3971 XXY= 4.5105 XXZ= 5.2131 XZZ= -1.4332 YZZ= -0.0487 YYZ= -0.2231 XYZ= -0.4088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.3716 YYYY= -124.6553 ZZZZ= -64.4180 XXXY= 19.4184 XXXZ= -6.9846 YYYX= -7.1633 YYYZ= 1.7424 ZZZX= -3.1800 ZZZY= -1.2490 XXYY= -89.8521 XXZZ= -75.2136 YYZZ= -34.6495 XXYZ= -2.0215 YYXZ= -1.6085 ZZXY= 0.0933 N-N= 1.676225328609D+02 E-N=-1.645087951821D+03 KE= 5.521120775806D+02 Exact polarizability: 58.507 2.909 49.957 -0.837 -0.420 45.039 Approx polarizability: 77.499 5.578 72.491 -3.338 -0.457 69.384 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201330 0.000036733 0.000025197 2 6 0.000367457 0.000503478 -0.000271974 3 16 -0.000652677 -0.000586022 0.000158990 4 1 0.000033022 0.000020124 0.000002776 5 1 0.000013876 0.000016530 0.000025844 6 1 0.000018847 0.000076481 -0.000020152 7 8 0.000000779 -0.000037437 -0.000004479 8 1 -0.000000712 0.000005003 0.000030708 9 1 -0.000033207 -0.000018524 -0.000003558 10 1 0.000051285 -0.000016366 0.000056647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652677 RMS 0.000209674 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5972174252 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000070 0.000123 0.000089 Rot= 1.000000 -0.000052 -0.000015 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315955673 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23710762D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.86D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.71D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.58D-10 4.08D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.08D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D-16 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85799 -19.12739 -10.22993 -10.21482 -7.94434 Alpha occ. eigenvalues -- -5.90813 -5.90463 -5.89835 -1.03163 -0.80669 Alpha occ. eigenvalues -- -0.71165 -0.62209 -0.52142 -0.47710 -0.45458 Alpha occ. eigenvalues -- -0.43494 -0.39122 -0.35782 -0.33493 -0.28962 Alpha occ. eigenvalues -- -0.25850 Alpha virt. eigenvalues -- -0.01291 0.00241 0.01917 0.02296 0.03157 Alpha virt. eigenvalues -- 0.04913 0.06416 0.06538 0.07303 0.08583 Alpha virt. eigenvalues -- 0.09404 0.10645 0.12048 0.13106 0.15589 Alpha virt. eigenvalues -- 0.16746 0.17585 0.18882 0.21090 0.21959 Alpha virt. eigenvalues -- 0.23825 0.24249 0.26887 0.27577 0.29671 Alpha virt. eigenvalues -- 0.31094 0.31396 0.33254 0.34825 0.36976 Alpha virt. eigenvalues -- 0.40496 0.41684 0.43520 0.45680 0.49241 Alpha virt. eigenvalues -- 0.50525 0.52353 0.55522 0.59729 0.60221 Alpha virt. eigenvalues -- 0.62932 0.64425 0.67265 0.68749 0.70439 Alpha virt. eigenvalues -- 0.76743 0.78417 0.82035 0.85820 0.88463 Alpha virt. eigenvalues -- 0.93028 0.96815 1.02609 1.05313 1.08174 Alpha virt. eigenvalues -- 1.10885 1.17092 1.20341 1.23622 1.30071 Alpha virt. eigenvalues -- 1.31399 1.39330 1.45824 1.46738 1.50559 Alpha virt. eigenvalues -- 1.52136 1.59884 1.66928 1.68632 1.72144 Alpha virt. eigenvalues -- 1.74986 1.78014 1.80800 1.86966 1.88760 Alpha virt. eigenvalues -- 1.95131 2.04481 2.08072 2.10665 2.15012 Alpha virt. eigenvalues -- 2.17238 2.20180 2.24301 2.25334 2.26291 Alpha virt. eigenvalues -- 2.29962 2.32279 2.33598 2.37836 2.41529 Alpha virt. eigenvalues -- 2.46417 2.53075 2.62173 2.69508 2.71518 Alpha virt. eigenvalues -- 2.74223 2.78365 2.81337 2.97034 3.13708 Alpha virt. eigenvalues -- 3.21192 3.26392 3.29648 3.34827 3.38729 Alpha virt. eigenvalues -- 3.40754 3.47789 3.51371 3.52507 3.55457 Alpha virt. eigenvalues -- 3.73703 3.90297 4.18939 4.20574 4.39544 Alpha virt. eigenvalues -- 5.03710 5.40814 5.74979 6.87724 6.98895 Alpha virt. eigenvalues -- 7.02771 7.15407 7.31660 7.91493 17.32769 Alpha virt. eigenvalues -- 17.37067 17.55791 23.83948 23.93580 49.93803 Alpha virt. eigenvalues -- 189.07400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006340 0.085577 0.081167 -0.005907 -0.005330 -0.032863 2 C 0.085577 5.313174 0.036382 -0.006472 0.365528 0.418939 3 S 0.081167 0.036382 15.914564 0.274944 -0.042077 -0.043756 4 H -0.005907 -0.006472 0.274944 0.647878 -0.008420 0.005179 5 H -0.005330 0.365528 -0.042077 -0.008420 0.588869 -0.031178 6 H -0.032863 0.418939 -0.043756 0.005179 -0.031178 0.541130 7 O 0.181733 0.036928 -0.065574 -0.000327 0.003994 -0.006224 8 H -0.011618 -0.030601 0.036435 -0.001631 0.000648 -0.000684 9 H 0.386662 0.005670 -0.029626 0.003198 -0.005181 0.006369 10 H 0.430094 -0.058525 0.017806 -0.000081 -0.001684 -0.006254 7 8 9 10 1 C 0.181733 -0.011618 0.386662 0.430094 2 C 0.036928 -0.030601 0.005670 -0.058525 3 S -0.065574 0.036435 -0.029626 0.017806 4 H -0.000327 -0.001631 0.003198 -0.000081 5 H 0.003994 0.000648 -0.005181 -0.001684 6 H -0.006224 -0.000684 0.006369 -0.006254 7 O 8.076571 0.277396 -0.048203 -0.058401 8 H 0.277396 0.457114 -0.006109 0.009436 9 H -0.048203 -0.006109 0.632760 -0.048477 10 H -0.058401 0.009436 -0.048477 0.603836 Mulliken charges: 1 1 C -0.115855 2 C -0.166598 3 S -0.180266 4 H 0.091638 5 H 0.134831 6 H 0.149342 7 O -0.397893 8 H 0.269615 9 H 0.102937 10 H 0.112249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099331 2 C 0.117575 3 S -0.088627 7 O -0.128278 APT charges: 1 1 C 0.431163 2 C 0.145664 3 S -0.139867 4 H 0.021011 5 H -0.035032 6 H -0.004481 7 O -0.607328 8 H 0.282379 9 H -0.063663 10 H -0.029845 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337655 2 C 0.106150 3 S -0.118856 7 O -0.324949 Electronic spatial extent (au): = 441.1402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6604 Y= 1.5295 Z= 1.0902 Tot= 1.9910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6676 YY= -31.7028 ZZ= -31.3642 XY= 2.8292 XZ= -0.6973 YZ= -0.5318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4227 YY= 2.5420 ZZ= 2.8807 XY= 2.8292 XZ= -0.6973 YZ= -0.5318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7688 YYY= -2.9536 ZZZ= 0.7708 XYY= 2.4064 XXY= 4.5145 XXZ= 5.1815 XZZ= -1.4359 YZZ= -0.0365 YYZ= -0.2230 XYZ= -0.4282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.4276 YYYY= -124.7685 ZZZZ= -64.4359 XXXY= 19.3525 XXXZ= -6.9244 YYYX= -7.2219 YYYZ= 1.7494 ZZZX= -3.1777 ZZZY= -1.2499 XXYY= -89.8746 XXZZ= -75.2432 YYZZ= -34.6313 XXYZ= -1.9937 YYXZ= -1.6022 ZZXY= 0.0595 N-N= 1.675972174252D+02 E-N=-1.645036682898D+03 KE= 5.521115742550D+02 Exact polarizability: 58.534 2.932 49.965 -0.825 -0.413 45.035 Approx polarizability: 77.568 5.635 72.509 -3.311 -0.429 69.393 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002582 0.000013555 0.000005485 2 6 -0.000232894 0.000727022 0.000124837 3 16 0.000095383 -0.000107346 0.000093429 4 1 -0.000182809 -0.000167338 0.000007747 5 1 0.000017549 0.000136343 -0.000171563 6 1 -0.000028805 -0.000149949 0.000000959 7 8 0.000275808 -0.000381054 -0.000043691 8 1 0.000018438 -0.000027552 -0.000020320 9 1 0.000009418 -0.000018261 -0.000002178 10 1 0.000025331 -0.000025420 0.000005295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727022 RMS 0.000181431 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5074270749 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000070 -0.000123 -0.000089 Rot= 1.000000 0.000052 0.000015 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315955687 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23596418D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.09D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.51D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.38D-10 3.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.99D-13 1.24D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.81D-16 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85795 -19.12747 -10.23010 -10.21519 -7.94429 Alpha occ. eigenvalues -- -5.90809 -5.90456 -5.89830 -1.03123 -0.80640 Alpha occ. eigenvalues -- -0.71151 -0.62231 -0.52113 -0.47722 -0.45447 Alpha occ. eigenvalues -- -0.43462 -0.39115 -0.35797 -0.33465 -0.28964 Alpha occ. eigenvalues -- -0.25855 Alpha virt. eigenvalues -- -0.01263 0.00227 0.01924 0.02303 0.03153 Alpha virt. eigenvalues -- 0.04907 0.06414 0.06539 0.07304 0.08557 Alpha virt. eigenvalues -- 0.09379 0.10639 0.12059 0.13101 0.15556 Alpha virt. eigenvalues -- 0.16737 0.17608 0.18883 0.21008 0.21946 Alpha virt. eigenvalues -- 0.23830 0.24236 0.26894 0.27538 0.29695 Alpha virt. eigenvalues -- 0.31066 0.31407 0.33258 0.34774 0.36996 Alpha virt. eigenvalues -- 0.40456 0.41746 0.43520 0.45685 0.49203 Alpha virt. eigenvalues -- 0.50553 0.52239 0.55535 0.59734 0.60192 Alpha virt. eigenvalues -- 0.62950 0.64422 0.67280 0.68765 0.70416 Alpha virt. eigenvalues -- 0.76706 0.78358 0.81998 0.85781 0.88508 Alpha virt. eigenvalues -- 0.93036 0.96826 1.02602 1.05291 1.08302 Alpha virt. eigenvalues -- 1.10875 1.17087 1.20280 1.23578 1.29989 Alpha virt. eigenvalues -- 1.31311 1.39230 1.45807 1.46780 1.50594 Alpha virt. eigenvalues -- 1.52022 1.59834 1.66815 1.68685 1.72089 Alpha virt. eigenvalues -- 1.75026 1.78077 1.80733 1.86984 1.88715 Alpha virt. eigenvalues -- 1.95154 2.04342 2.08200 2.10657 2.15043 Alpha virt. eigenvalues -- 2.17216 2.20207 2.24346 2.25266 2.26281 Alpha virt. eigenvalues -- 2.29864 2.32321 2.33598 2.37722 2.41666 Alpha virt. eigenvalues -- 2.46349 2.52916 2.62099 2.69620 2.71297 Alpha virt. eigenvalues -- 2.74292 2.78353 2.81203 2.96992 3.13669 Alpha virt. eigenvalues -- 3.21251 3.26137 3.29439 3.34716 3.38883 Alpha virt. eigenvalues -- 3.40864 3.47666 3.51281 3.52426 3.55443 Alpha virt. eigenvalues -- 3.73637 3.90232 4.18923 4.20547 4.39193 Alpha virt. eigenvalues -- 5.03683 5.40681 5.74784 6.87696 6.98860 Alpha virt. eigenvalues -- 7.02704 7.15357 7.31663 7.91426 17.32768 Alpha virt. eigenvalues -- 17.37035 17.55820 23.83804 23.93511 49.93781 Alpha virt. eigenvalues -- 189.07336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003176 0.087714 0.080706 -0.005808 -0.004941 -0.033319 2 C 0.087714 5.309067 0.038208 -0.006418 0.364802 0.419675 3 S 0.080706 0.038208 15.914265 0.274694 -0.041533 -0.044298 4 H -0.005808 -0.006418 0.274694 0.647727 -0.008148 0.005148 5 H -0.004941 0.364802 -0.041533 -0.008148 0.588648 -0.031277 6 H -0.033319 0.419675 -0.044298 0.005148 -0.031277 0.541108 7 O 0.182221 0.036996 -0.065368 -0.000339 0.003955 -0.006277 8 H -0.011488 -0.030661 0.036262 -0.001607 0.000637 -0.000682 9 H 0.386923 0.005349 -0.029634 0.003175 -0.005012 0.006368 10 H 0.430059 -0.058435 0.017780 -0.000078 -0.001690 -0.006205 7 8 9 10 1 C 0.182221 -0.011488 0.386923 0.430059 2 C 0.036996 -0.030661 0.005349 -0.058435 3 S -0.065368 0.036262 -0.029634 0.017780 4 H -0.000339 -0.001607 0.003175 -0.000078 5 H 0.003955 0.000637 -0.005012 -0.001690 6 H -0.006277 -0.000682 0.006368 -0.006205 7 O 8.076456 0.277473 -0.048163 -0.058414 8 H 0.277473 0.457034 -0.006072 0.009401 9 H -0.048163 -0.006072 0.632273 -0.048383 10 H -0.058414 0.009401 -0.048383 0.603659 Mulliken charges: 1 1 C -0.115242 2 C -0.166296 3 S -0.181081 4 H 0.091655 5 H 0.134558 6 H 0.149759 7 O -0.398540 8 H 0.269704 9 H 0.103177 10 H 0.112306 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100241 2 C 0.118021 3 S -0.089426 7 O -0.128836 APT charges: 1 1 C 0.430780 2 C 0.145364 3 S -0.140147 4 H 0.020713 5 H -0.034485 6 H -0.004389 7 O -0.606899 8 H 0.282199 9 H -0.063282 10 H -0.029855 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337644 2 C 0.106490 3 S -0.119433 7 O -0.324700 Electronic spatial extent (au): = 441.5044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6617 Y= 1.5302 Z= 1.0918 Tot= 1.9928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6729 YY= -31.6826 ZZ= -31.3726 XY= 2.8342 XZ= -0.7112 YZ= -0.5434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4302 YY= 2.5601 ZZ= 2.8701 XY= 2.8342 XZ= -0.7112 YZ= -0.5434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7733 YYY= -2.9097 ZZZ= 0.7963 XYY= 2.3910 XXY= 4.5099 XXZ= 5.2331 XZZ= -1.4365 YZZ= -0.0575 YYZ= -0.2169 XYZ= -0.3985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7329 YYYY= -124.8259 ZZZZ= -64.4357 XXXY= 19.4187 XXXZ= -6.9982 YYYX= -7.2109 YYYZ= 1.7745 ZZZX= -3.1823 ZZZY= -1.2200 XXYY= -89.9463 XXZZ= -75.2703 YYZZ= -34.7098 XXYZ= -2.0213 YYXZ= -1.5966 ZZXY= 0.0886 N-N= 1.675074270749D+02 E-N=-1.644853215700D+03 KE= 5.521048249587D+02 Exact polarizability: 58.587 2.931 50.010 -0.845 -0.439 45.051 Approx polarizability: 77.628 5.640 72.600 -3.359 -0.496 69.394 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001527 -0.000011573 -0.000005149 2 6 0.000230674 -0.000716888 -0.000132457 3 16 -0.000096383 0.000106332 -0.000083094 4 1 0.000182732 0.000164820 -0.000015810 5 1 -0.000015764 -0.000145035 0.000166270 6 1 0.000026568 0.000149311 0.000010234 7 8 -0.000273859 0.000379667 0.000043436 8 1 -0.000017103 0.000027928 0.000020912 9 1 -0.000009108 0.000019145 0.000001715 10 1 -0.000026230 0.000026293 -0.000006057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716888 RMS 0.000179778 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5139070715 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000162 0.000089 -0.000077 Rot= 1.000000 0.000094 -0.000027 0.000011 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315954521 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23642542D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.80D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.74D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.69D-10 4.11D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.27D-13 1.29D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-16 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85799 -19.12745 -10.23014 -10.21505 -7.94434 Alpha occ. eigenvalues -- -5.90813 -5.90463 -5.89834 -1.03108 -0.80648 Alpha occ. eigenvalues -- -0.71148 -0.62216 -0.52096 -0.47701 -0.45443 Alpha occ. eigenvalues -- -0.43467 -0.39098 -0.35804 -0.33490 -0.28968 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01291 0.00238 0.01918 0.02297 0.03159 Alpha virt. eigenvalues -- 0.04905 0.06416 0.06538 0.07300 0.08573 Alpha virt. eigenvalues -- 0.09402 0.10642 0.12046 0.13105 0.15583 Alpha virt. eigenvalues -- 0.16735 0.17595 0.18881 0.21017 0.21920 Alpha virt. eigenvalues -- 0.23814 0.24240 0.26894 0.27542 0.29685 Alpha virt. eigenvalues -- 0.31076 0.31386 0.33250 0.34817 0.36973 Alpha virt. eigenvalues -- 0.40475 0.41683 0.43537 0.45688 0.49202 Alpha virt. eigenvalues -- 0.50513 0.52253 0.55530 0.59756 0.60197 Alpha virt. eigenvalues -- 0.62943 0.64423 0.67287 0.68741 0.70460 Alpha virt. eigenvalues -- 0.76707 0.78351 0.82048 0.85788 0.88457 Alpha virt. eigenvalues -- 0.92987 0.96853 1.02627 1.05259 1.08249 Alpha virt. eigenvalues -- 1.10879 1.17095 1.20254 1.23575 1.30007 Alpha virt. eigenvalues -- 1.31309 1.39212 1.45838 1.46749 1.50581 Alpha virt. eigenvalues -- 1.52074 1.59889 1.66796 1.68708 1.72077 Alpha virt. eigenvalues -- 1.74993 1.78046 1.80743 1.86957 1.88730 Alpha virt. eigenvalues -- 1.95176 2.04359 2.08112 2.10631 2.15009 Alpha virt. eigenvalues -- 2.17204 2.20145 2.24310 2.25327 2.26276 Alpha virt. eigenvalues -- 2.29877 2.32204 2.33564 2.37825 2.41545 Alpha virt. eigenvalues -- 2.46361 2.52929 2.62107 2.69490 2.71426 Alpha virt. eigenvalues -- 2.74221 2.78294 2.81362 2.96956 3.13548 Alpha virt. eigenvalues -- 3.21200 3.26282 3.29561 3.34708 3.38816 Alpha virt. eigenvalues -- 3.40897 3.47661 3.51290 3.52420 3.55453 Alpha virt. eigenvalues -- 3.73643 3.90253 4.18924 4.20572 4.39090 Alpha virt. eigenvalues -- 5.03684 5.40617 5.74723 6.87693 6.98853 Alpha virt. eigenvalues -- 7.02696 7.15324 7.31664 7.91465 17.32770 Alpha virt. eigenvalues -- 17.37060 17.55794 23.83779 23.93482 49.93784 Alpha virt. eigenvalues -- 189.07374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003544 0.088365 0.080175 -0.005826 -0.005385 -0.033329 2 C 0.088365 5.308686 0.038805 -0.007013 0.365696 0.419422 3 S 0.080175 0.038805 15.912436 0.275201 -0.041932 -0.043831 4 H -0.005826 -0.007013 0.275201 0.647993 -0.008303 0.005193 5 H -0.005385 0.365696 -0.041932 -0.008303 0.588518 -0.031274 6 H -0.033329 0.419422 -0.043831 0.005193 -0.031274 0.541106 7 O 0.182179 0.036931 -0.065419 -0.000331 0.003946 -0.006251 8 H -0.011701 -0.030473 0.036390 -0.001616 0.000639 -0.000679 9 H 0.386742 0.005549 -0.029394 0.003192 -0.005026 0.006338 10 H 0.430186 -0.058659 0.017800 -0.000081 -0.001649 -0.006260 7 8 9 10 1 C 0.182179 -0.011701 0.386742 0.430186 2 C 0.036931 -0.030473 0.005549 -0.058659 3 S -0.065419 0.036390 -0.029394 0.017800 4 H -0.000331 -0.001616 0.003192 -0.000081 5 H 0.003946 0.000639 -0.005026 -0.001649 6 H -0.006251 -0.000679 0.006338 -0.006260 7 O 8.076653 0.277350 -0.048103 -0.058450 8 H 0.277350 0.457143 -0.006027 0.009410 9 H -0.048103 -0.006027 0.631908 -0.048376 10 H -0.058450 0.009410 -0.048376 0.603771 Mulliken charges: 1 1 C -0.114948 2 C -0.167311 3 S -0.180232 4 H 0.091592 5 H 0.134770 6 H 0.149566 7 O -0.398505 8 H 0.269564 9 H 0.103196 10 H 0.112307 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100555 2 C 0.117026 3 S -0.088640 7 O -0.128942 APT charges: 1 1 C 0.430728 2 C 0.145253 3 S -0.139924 4 H 0.021000 5 H -0.034715 6 H -0.004475 7 O -0.606795 8 H 0.282101 9 H -0.063207 10 H -0.029968 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337553 2 C 0.106064 3 S -0.118924 7 O -0.324694 Electronic spatial extent (au): = 441.4393 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6619 Y= 1.5310 Z= 1.0891 Tot= 1.9920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6795 YY= -31.6889 ZZ= -31.3667 XY= 2.8291 XZ= -0.6924 YZ= -0.5297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4345 YY= 2.5562 ZZ= 2.8783 XY= 2.8291 XZ= -0.6924 YZ= -0.5297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7629 YYY= -2.9412 ZZZ= 0.7950 XYY= 2.3787 XXY= 4.5160 XXZ= 5.1840 XZZ= -1.4240 YZZ= -0.0463 YYZ= -0.2283 XYZ= -0.4269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7403 YYYY= -124.8493 ZZZZ= -64.4390 XXXY= 19.4244 XXXZ= -6.9225 YYYX= -7.1859 YYYZ= 1.7482 ZZZX= -3.1723 ZZZY= -1.2227 XXYY= -89.9296 XXZZ= -75.2717 YYZZ= -34.6913 XXYZ= -1.9962 YYXZ= -1.6120 ZZXY= 0.0927 N-N= 1.675139070715D+02 E-N=-1.644866756758D+03 KE= 5.521047223104D+02 Exact polarizability: 58.572 2.916 50.001 -0.819 -0.419 45.036 Approx polarizability: 77.605 5.619 72.586 -3.295 -0.435 69.390 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053489 -0.000060781 -0.000554354 2 6 0.000628973 -0.000441043 -0.000106539 3 16 0.000134820 0.000224513 0.000246884 4 1 -0.000251347 -0.000226043 0.000016259 5 1 0.000141519 -0.000056600 0.000104602 6 1 -0.000132905 0.000022101 -0.000018355 7 8 -0.000292259 0.000509387 0.000220922 8 1 -0.000021569 0.000041119 0.000037686 9 1 -0.000180003 -0.000027478 -0.000058614 10 1 0.000026260 0.000014824 0.000111508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628973 RMS 0.000235179 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5907692818 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000162 -0.000089 0.000077 Rot= 1.000000 -0.000094 0.000027 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315954510 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23663204D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.00D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.09D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.49D-07 1.51D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 3.96D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.83D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.64D-16 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85794 -19.12741 -10.22989 -10.21496 -7.94429 Alpha occ. eigenvalues -- -5.90810 -5.90456 -5.89830 -1.03178 -0.80661 Alpha occ. eigenvalues -- -0.71168 -0.62223 -0.52159 -0.47730 -0.45462 Alpha occ. eigenvalues -- -0.43489 -0.39139 -0.35775 -0.33467 -0.28958 Alpha occ. eigenvalues -- -0.25853 Alpha virt. eigenvalues -- -0.01264 0.00231 0.01923 0.02301 0.03151 Alpha virt. eigenvalues -- 0.04915 0.06415 0.06539 0.07307 0.08567 Alpha virt. eigenvalues -- 0.09382 0.10642 0.12061 0.13102 0.15562 Alpha virt. eigenvalues -- 0.16748 0.17598 0.18883 0.21081 0.21986 Alpha virt. eigenvalues -- 0.23842 0.24245 0.26886 0.27574 0.29681 Alpha virt. eigenvalues -- 0.31084 0.31417 0.33261 0.34782 0.36999 Alpha virt. eigenvalues -- 0.40478 0.41747 0.43503 0.45677 0.49242 Alpha virt. eigenvalues -- 0.50564 0.52341 0.55527 0.59707 0.60215 Alpha virt. eigenvalues -- 0.62939 0.64424 0.67259 0.68772 0.70395 Alpha virt. eigenvalues -- 0.76744 0.78424 0.81986 0.85811 0.88515 Alpha virt. eigenvalues -- 0.93073 0.96788 1.02584 1.05342 1.08229 Alpha virt. eigenvalues -- 1.10881 1.17083 1.20368 1.23626 1.30053 Alpha virt. eigenvalues -- 1.31401 1.39346 1.45793 1.46769 1.50574 Alpha virt. eigenvalues -- 1.52085 1.59828 1.66943 1.68605 1.72158 Alpha virt. eigenvalues -- 1.75019 1.78046 1.80789 1.86993 1.88747 Alpha virt. eigenvalues -- 1.95110 2.04464 2.08160 2.10693 2.15046 Alpha virt. eigenvalues -- 2.17251 2.20242 2.24337 2.25273 2.26297 Alpha virt. eigenvalues -- 2.29945 2.32399 2.33635 2.37732 2.41647 Alpha virt. eigenvalues -- 2.46406 2.53060 2.62166 2.69641 2.71390 Alpha virt. eigenvalues -- 2.74293 2.78425 2.81178 2.97070 3.13830 Alpha virt. eigenvalues -- 3.21242 3.26250 3.29523 3.34835 3.38796 Alpha virt. eigenvalues -- 3.40719 3.47794 3.51364 3.52514 3.55447 Alpha virt. eigenvalues -- 3.73698 3.90276 4.18941 4.20546 4.39648 Alpha virt. eigenvalues -- 5.03709 5.40878 5.75042 6.87727 6.98901 Alpha virt. eigenvalues -- 7.02779 7.15440 7.31659 7.91453 17.32767 Alpha virt. eigenvalues -- 17.37042 17.55818 23.83975 23.93609 49.93800 Alpha virt. eigenvalues -- 189.07362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005999 0.084900 0.081704 -0.005889 -0.004873 -0.032851 2 C 0.084900 5.313592 0.035781 -0.005886 0.364620 0.419187 3 S 0.081704 0.035781 15.916389 0.274441 -0.041678 -0.044220 4 H -0.005889 -0.005886 0.274441 0.647611 -0.008261 0.005134 5 H -0.004873 0.364620 -0.041678 -0.008261 0.589004 -0.031183 6 H -0.032851 0.419187 -0.044220 0.005134 -0.031183 0.541135 7 O 0.181773 0.036993 -0.065525 -0.000334 0.004002 -0.006249 8 H -0.011399 -0.030795 0.036307 -0.001622 0.000647 -0.000686 9 H 0.386845 0.005464 -0.029866 0.003181 -0.005167 0.006400 10 H 0.429968 -0.058302 0.017785 -0.000079 -0.001725 -0.006199 7 8 9 10 1 C 0.181773 -0.011399 0.386845 0.429968 2 C 0.036993 -0.030795 0.005464 -0.058302 3 S -0.065525 0.036307 -0.029866 0.017785 4 H -0.000334 -0.001622 0.003181 -0.000079 5 H 0.004002 0.000647 -0.005167 -0.001725 6 H -0.006249 -0.000686 0.006400 -0.006199 7 O 8.076377 0.277517 -0.048264 -0.058367 8 H 0.277517 0.457005 -0.006155 0.009427 9 H -0.048264 -0.006155 0.633125 -0.048482 10 H -0.058367 0.009427 -0.048482 0.603723 Mulliken charges: 1 1 C -0.116177 2 C -0.165555 3 S -0.181118 4 H 0.091703 5 H 0.134615 6 H 0.149532 7 O -0.397925 8 H 0.269754 9 H 0.102919 10 H 0.112250 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098993 2 C 0.118593 3 S -0.089415 7 O -0.128171 APT charges: 1 1 C 0.431214 2 C 0.145784 3 S -0.140099 4 H 0.020727 5 H -0.034803 6 H -0.004397 7 O -0.607433 8 H 0.282478 9 H -0.063739 10 H -0.029732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337742 2 C 0.106585 3 S -0.119372 7 O -0.324955 Electronic spatial extent (au): = 441.2053 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6602 Y= 1.5286 Z= 1.0929 Tot= 1.9917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6609 YY= -31.6965 ZZ= -31.3701 XY= 2.8343 XZ= -0.7161 YZ= -0.5454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4184 YY= 2.5460 ZZ= 2.8724 XY= 2.8343 XZ= -0.7161 YZ= -0.5454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7792 YYY= -2.9221 ZZZ= 0.7720 XYY= 2.4186 XXY= 4.5084 XXZ= 5.2306 XZZ= -1.4484 YZZ= -0.0476 YYZ= -0.2116 XYZ= -0.3998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.4207 YYYY= -124.7451 ZZZZ= -64.4327 XXXY= 19.3468 XXXZ= -7.0000 YYYX= -7.2471 YYYZ= 1.7759 ZZZX= -3.1877 ZZZY= -1.2474 XXYY= -89.8912 XXZZ= -75.2416 YYZZ= -34.6497 XXYZ= -2.0189 YYXZ= -1.5868 ZZXY= 0.0555 N-N= 1.675907692818D+02 E-N=-1.645023213526D+03 KE= 5.521116917336D+02 Exact polarizability: 58.549 2.947 49.974 -0.851 -0.433 45.050 Approx polarizability: 77.591 5.656 72.523 -3.374 -0.491 69.397 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058385 0.000064556 0.000559276 2 6 -0.000632465 0.000447423 0.000098920 3 16 -0.000136137 -0.000225042 -0.000235534 4 1 0.000251985 0.000222853 -0.000025170 5 1 -0.000142028 0.000053730 -0.000106770 6 1 0.000131249 -0.000022940 0.000023894 7 8 0.000294619 -0.000512341 -0.000221171 8 1 0.000022842 -0.000040875 -0.000037159 9 1 0.000181428 0.000028893 0.000054696 10 1 -0.000029878 -0.000016257 -0.000110981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632465 RMS 0.000236190 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5307331428 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.35D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000146 -0.000021 0.000096 Rot= 1.000000 -0.000047 0.000021 -0.000014 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315954045 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23559691D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.66D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.57D-10 4.07D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.08D-13 1.24D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.85D-16 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85801 -19.12741 -10.23021 -10.21506 -7.94437 Alpha occ. eigenvalues -- -5.90817 -5.90465 -5.89838 -1.03123 -0.80653 Alpha occ. eigenvalues -- -0.71137 -0.62222 -0.52110 -0.47705 -0.45429 Alpha occ. eigenvalues -- -0.43491 -0.39125 -0.35787 -0.33502 -0.28956 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01278 0.00241 0.01924 0.02299 0.03154 Alpha virt. eigenvalues -- 0.04908 0.06417 0.06532 0.07306 0.08581 Alpha virt. eigenvalues -- 0.09393 0.10639 0.12055 0.13099 0.15578 Alpha virt. eigenvalues -- 0.16738 0.17597 0.18883 0.21029 0.21908 Alpha virt. eigenvalues -- 0.23828 0.24217 0.26894 0.27545 0.29678 Alpha virt. eigenvalues -- 0.31088 0.31402 0.33254 0.34802 0.36980 Alpha virt. eigenvalues -- 0.40473 0.41707 0.43504 0.45698 0.49203 Alpha virt. eigenvalues -- 0.50518 0.52280 0.55524 0.59719 0.60198 Alpha virt. eigenvalues -- 0.62922 0.64430 0.67241 0.68756 0.70413 Alpha virt. eigenvalues -- 0.76759 0.78374 0.82022 0.85828 0.88494 Alpha virt. eigenvalues -- 0.93038 0.96798 1.02571 1.05278 1.08235 Alpha virt. eigenvalues -- 1.10864 1.17099 1.20317 1.23569 1.29970 Alpha virt. eigenvalues -- 1.31335 1.39254 1.45744 1.46756 1.50584 Alpha virt. eigenvalues -- 1.52072 1.59885 1.66953 1.68653 1.72134 Alpha virt. eigenvalues -- 1.75015 1.78120 1.80681 1.86986 1.88672 Alpha virt. eigenvalues -- 1.95117 2.04495 2.08099 2.10619 2.15003 Alpha virt. eigenvalues -- 2.17220 2.20183 2.24305 2.25250 2.26260 Alpha virt. eigenvalues -- 2.29932 2.32325 2.33633 2.37787 2.41604 Alpha virt. eigenvalues -- 2.46411 2.53016 2.62168 2.69525 2.71436 Alpha virt. eigenvalues -- 2.74183 2.78266 2.81270 2.97024 3.13508 Alpha virt. eigenvalues -- 3.21241 3.26181 3.29574 3.34725 3.38896 Alpha virt. eigenvalues -- 3.40773 3.47586 3.51277 3.52455 3.55414 Alpha virt. eigenvalues -- 3.73640 3.90195 4.18864 4.20524 4.38908 Alpha virt. eigenvalues -- 5.03682 5.40751 5.74675 6.87693 6.98899 Alpha virt. eigenvalues -- 7.02692 7.15303 7.31672 7.91480 17.32772 Alpha virt. eigenvalues -- 17.37051 17.55815 23.83721 23.93543 49.93787 Alpha virt. eigenvalues -- 189.07392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003672 0.087677 0.081115 -0.005901 -0.004902 -0.032813 2 C 0.087677 5.310559 0.036972 -0.006434 0.365065 0.419099 3 S 0.081115 0.036972 15.915038 0.274827 -0.042129 -0.044093 4 H -0.005901 -0.006434 0.274827 0.647834 -0.008324 0.005175 5 H -0.004902 0.365065 -0.042129 -0.008324 0.588836 -0.031192 6 H -0.032813 0.419099 -0.044093 0.005175 -0.031192 0.540958 7 O 0.181683 0.036865 -0.065512 -0.000322 0.003948 -0.006271 8 H -0.011345 -0.030769 0.036408 -0.001626 0.000651 -0.000674 9 H 0.386974 0.005235 -0.029651 0.003192 -0.005066 0.006334 10 H 0.430001 -0.058086 0.017655 -0.000077 -0.001647 -0.006098 7 8 9 10 1 C 0.181683 -0.011345 0.386974 0.430001 2 C 0.036865 -0.030769 0.005235 -0.058086 3 S -0.065512 0.036408 -0.029651 0.017655 4 H -0.000322 -0.001626 0.003192 -0.000077 5 H 0.003948 0.000651 -0.005066 -0.001647 6 H -0.006271 -0.000674 0.006334 -0.006098 7 O 8.076761 0.277347 -0.048212 -0.058090 8 H 0.277347 0.457099 -0.006154 0.009388 9 H -0.048212 -0.006154 0.632641 -0.048379 10 H -0.058090 0.009388 -0.048379 0.602915 Mulliken charges: 1 1 C -0.116162 2 C -0.166182 3 S -0.180628 4 H 0.091656 5 H 0.134759 6 H 0.149574 7 O -0.398196 8 H 0.269675 9 H 0.103086 10 H 0.112419 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099343 2 C 0.118151 3 S -0.088972 7 O -0.128521 APT charges: 1 1 C 0.431152 2 C 0.144380 3 S -0.139264 4 H 0.020806 5 H -0.034931 6 H -0.004295 7 O -0.607132 8 H 0.282335 9 H -0.063604 10 H -0.029448 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338100 2 C 0.105154 3 S -0.118457 7 O -0.324797 Electronic spatial extent (au): = 441.4130 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6653 Y= 1.5346 Z= 1.0944 Tot= 1.9989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6560 YY= -31.7083 ZZ= -31.3698 XY= 2.8399 XZ= -0.6977 YZ= -0.5419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4113 YY= 2.5364 ZZ= 2.8749 XY= 2.8399 XZ= -0.6977 YZ= -0.5419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7931 YYY= -2.9157 ZZZ= 0.7741 XYY= 2.3802 XXY= 4.5489 XXZ= 5.2148 XZZ= -1.4463 YZZ= -0.0466 YYZ= -0.2130 XYZ= -0.4105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5524 YYYY= -124.8547 ZZZZ= -64.4563 XXXY= 19.4805 XXXZ= -6.9853 YYYX= -7.1523 YYYZ= 1.7496 ZZZX= -3.2169 ZZZY= -1.2492 XXYY= -89.9257 XXZZ= -75.2887 YYZZ= -34.6725 XXYZ= -2.0027 YYXZ= -1.5975 ZZXY= 0.0781 N-N= 1.675307331428D+02 E-N=-1.644899465750D+03 KE= 5.521053131535D+02 Exact polarizability: 58.566 2.908 49.966 -0.826 -0.429 45.044 Approx polarizability: 77.603 5.584 72.513 -3.325 -0.469 69.397 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000991210 -0.000440488 -0.000195411 2 6 0.000819078 0.000308446 0.000263467 3 16 -0.000149090 -0.000379754 0.000059626 4 1 0.000008761 0.000016499 -0.000001380 5 1 0.000203708 0.000072328 0.000002091 6 1 0.000165997 -0.000020457 0.000028994 7 8 -0.000089178 0.000452450 0.000143626 8 1 0.000096759 -0.000093869 -0.000079018 9 1 0.000092905 0.000108519 -0.000003336 10 1 -0.000157731 -0.000023675 -0.000218658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991210 RMS 0.000297065 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5740494526 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000146 0.000021 -0.000096 Rot= 1.000000 0.000047 -0.000021 0.000014 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315954030 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23748012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.62D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.48D-10 4.01D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.05D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.83D-16 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85793 -19.12744 -10.22982 -10.21495 -7.94426 Alpha occ. eigenvalues -- -5.90806 -5.90454 -5.89827 -1.03163 -0.80656 Alpha occ. eigenvalues -- -0.71179 -0.62218 -0.52145 -0.47727 -0.45475 Alpha occ. eigenvalues -- -0.43465 -0.39111 -0.35792 -0.33456 -0.28970 Alpha occ. eigenvalues -- -0.25853 Alpha virt. eigenvalues -- -0.01276 0.00228 0.01916 0.02299 0.03156 Alpha virt. eigenvalues -- 0.04912 0.06414 0.06545 0.07300 0.08559 Alpha virt. eigenvalues -- 0.09391 0.10646 0.12052 0.13107 0.15566 Alpha virt. eigenvalues -- 0.16745 0.17596 0.18882 0.21068 0.21997 Alpha virt. eigenvalues -- 0.23827 0.24268 0.26887 0.27571 0.29688 Alpha virt. eigenvalues -- 0.31072 0.31400 0.33257 0.34797 0.36993 Alpha virt. eigenvalues -- 0.40479 0.41723 0.43536 0.45667 0.49240 Alpha virt. eigenvalues -- 0.50559 0.52313 0.55533 0.59744 0.60215 Alpha virt. eigenvalues -- 0.62960 0.64417 0.67306 0.68758 0.70441 Alpha virt. eigenvalues -- 0.76693 0.78400 0.82014 0.85773 0.88476 Alpha virt. eigenvalues -- 0.93024 0.96842 1.02641 1.05326 1.08241 Alpha virt. eigenvalues -- 1.10896 1.17080 1.20303 1.23632 1.30091 Alpha virt. eigenvalues -- 1.31376 1.39306 1.45885 1.46762 1.50572 Alpha virt. eigenvalues -- 1.52085 1.59833 1.66785 1.68662 1.72098 Alpha virt. eigenvalues -- 1.74996 1.77968 1.80857 1.86965 1.88806 Alpha virt. eigenvalues -- 1.95168 2.04328 2.08174 2.10703 2.15051 Alpha virt. eigenvalues -- 2.17235 2.20203 2.24343 2.25351 2.26313 Alpha virt. eigenvalues -- 2.29892 2.32279 2.33565 2.37770 2.41588 Alpha virt. eigenvalues -- 2.46352 2.52977 2.62105 2.69605 2.71381 Alpha virt. eigenvalues -- 2.74328 2.78454 2.81273 2.96999 3.13869 Alpha virt. eigenvalues -- 3.21203 3.26346 3.29509 3.34821 3.38722 Alpha virt. eigenvalues -- 3.40844 3.47869 3.51373 3.52483 3.55486 Alpha virt. eigenvalues -- 3.73699 3.90333 4.19003 4.20594 4.39830 Alpha virt. eigenvalues -- 5.03711 5.40744 5.75088 6.87726 6.98855 Alpha virt. eigenvalues -- 7.02784 7.15460 7.31651 7.91439 17.32765 Alpha virt. eigenvalues -- 17.37052 17.55796 23.84033 23.93549 49.93797 Alpha virt. eigenvalues -- 189.07345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005884 0.085578 0.080756 -0.005813 -0.005361 -0.033369 2 C 0.085578 5.311712 0.037612 -0.006457 0.365257 0.419520 3 S 0.080756 0.037612 15.913801 0.274810 -0.041481 -0.043960 4 H -0.005813 -0.006457 0.274810 0.647774 -0.008241 0.005151 5 H -0.005361 0.365257 -0.041481 -0.008241 0.588685 -0.031266 6 H -0.033369 0.419520 -0.043960 0.005151 -0.031266 0.541278 7 O 0.182262 0.037068 -0.065432 -0.000343 0.004000 -0.006230 8 H -0.011758 -0.030499 0.036292 -0.001612 0.000635 -0.000692 9 H 0.386614 0.005781 -0.029608 0.003181 -0.005127 0.006404 10 H 0.430149 -0.058877 0.017932 -0.000083 -0.001727 -0.006363 7 8 9 10 1 C 0.182262 -0.011758 0.386614 0.430149 2 C 0.037068 -0.030499 0.005781 -0.058877 3 S -0.065432 0.036292 -0.029608 0.017932 4 H -0.000343 -0.001612 0.003181 -0.000083 5 H 0.004000 0.000635 -0.005127 -0.001727 6 H -0.006230 -0.000692 0.006404 -0.006363 7 O 8.076276 0.277518 -0.048157 -0.058727 8 H 0.277518 0.457052 -0.006028 0.009450 9 H -0.048157 -0.006028 0.632391 -0.048479 10 H -0.058727 0.009450 -0.048479 0.604584 Mulliken charges: 1 1 C -0.114944 2 C -0.166696 3 S -0.180721 4 H 0.091632 5 H 0.134626 6 H 0.149527 7 O -0.398236 8 H 0.269642 9 H 0.103028 10 H 0.112141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100225 2 C 0.117458 3 S -0.089090 7 O -0.128594 APT charges: 1 1 C 0.430780 2 C 0.146667 3 S -0.140757 4 H 0.020917 5 H -0.034588 6 H -0.004575 7 O -0.607091 8 H 0.282243 9 H -0.063341 10 H -0.030256 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337183 2 C 0.107504 3 S -0.119840 7 O -0.324848 Electronic spatial extent (au): = 441.2315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6568 Y= 1.5250 Z= 1.0876 Tot= 1.9849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6844 YY= -31.6771 ZZ= -31.3669 XY= 2.8235 XZ= -0.7108 YZ= -0.5332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4416 YY= 2.5657 ZZ= 2.8759 XY= 2.8235 XZ= -0.7108 YZ= -0.5332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7492 YYY= -2.9476 ZZZ= 0.7928 XYY= 2.4173 XXY= 4.4756 XXZ= 5.1998 XZZ= -1.4262 YZZ= -0.0473 YYZ= -0.2269 XYZ= -0.4161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6087 YYYY= -124.7395 ZZZZ= -64.4148 XXXY= 19.2900 XXXZ= -6.9372 YYYX= -7.2807 YYYZ= 1.7746 ZZZX= -3.1434 ZZZY= -1.2210 XXYY= -89.8950 XXZZ= -75.2246 YYZZ= -34.6685 XXYZ= -2.0121 YYXZ= -1.6013 ZZXY= 0.0700 N-N= 1.675740494526D+02 E-N=-1.644990749135D+03 KE= 5.521111287393D+02 Exact polarizability: 58.557 2.955 50.009 -0.844 -0.423 45.042 Approx polarizability: 77.594 5.691 72.596 -3.343 -0.457 69.389 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002012 0.000440760 0.000204635 2 6 -0.000828606 -0.000300699 -0.000268855 3 16 0.000147379 0.000375666 -0.000058654 4 1 -0.000008088 -0.000017084 0.000002026 5 1 -0.000203482 -0.000074497 -0.000003501 6 1 -0.000167781 0.000019461 -0.000028158 7 8 0.000085170 -0.000457666 -0.000142896 8 1 -0.000089993 0.000098869 0.000078761 9 1 -0.000091610 -0.000106590 -0.000003461 10 1 0.000154998 0.000021780 0.000220104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002012 RMS 0.000299239 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5225184475 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000063 0.000064 0.000052 Rot= 1.000000 -0.000011 0.000020 -0.000017 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315952052 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23672796D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.20D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.65D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.56D-10 4.10D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.09D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.85D-16 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85803 -19.12737 -10.23010 -10.21506 -7.94438 Alpha occ. eigenvalues -- -5.90818 -5.90466 -5.89838 -1.03046 -0.80683 Alpha occ. eigenvalues -- -0.71185 -0.62200 -0.52090 -0.47720 -0.45450 Alpha occ. eigenvalues -- -0.43467 -0.39115 -0.35784 -0.33505 -0.28964 Alpha occ. eigenvalues -- -0.25863 Alpha virt. eigenvalues -- -0.01283 0.00228 0.01913 0.02296 0.03154 Alpha virt. eigenvalues -- 0.04906 0.06412 0.06535 0.07303 0.08563 Alpha virt. eigenvalues -- 0.09385 0.10641 0.12047 0.13106 0.15556 Alpha virt. eigenvalues -- 0.16739 0.17598 0.18884 0.20974 0.21947 Alpha virt. eigenvalues -- 0.23826 0.24219 0.26890 0.27568 0.29680 Alpha virt. eigenvalues -- 0.31082 0.31398 0.33252 0.34796 0.36987 Alpha virt. eigenvalues -- 0.40472 0.41719 0.43514 0.45667 0.49210 Alpha virt. eigenvalues -- 0.50547 0.52273 0.55518 0.59708 0.60199 Alpha virt. eigenvalues -- 0.62926 0.64400 0.67248 0.68755 0.70410 Alpha virt. eigenvalues -- 0.76721 0.78392 0.81991 0.85788 0.88499 Alpha virt. eigenvalues -- 0.93045 0.96827 1.02619 1.05331 1.08261 Alpha virt. eigenvalues -- 1.10879 1.17134 1.20325 1.23605 1.30061 Alpha virt. eigenvalues -- 1.31347 1.39258 1.45733 1.46745 1.50570 Alpha virt. eigenvalues -- 1.52060 1.59836 1.66829 1.68631 1.72123 Alpha virt. eigenvalues -- 1.74987 1.78027 1.80736 1.86978 1.88755 Alpha virt. eigenvalues -- 1.95147 2.04416 2.08046 2.10569 2.15004 Alpha virt. eigenvalues -- 2.17225 2.20018 2.24303 2.25297 2.26278 Alpha virt. eigenvalues -- 2.29874 2.32280 2.33594 2.37741 2.41571 Alpha virt. eigenvalues -- 2.46314 2.52965 2.62121 2.69588 2.71419 Alpha virt. eigenvalues -- 2.74260 2.78464 2.81271 2.96987 3.13876 Alpha virt. eigenvalues -- 3.21172 3.26302 3.29411 3.34760 3.38654 Alpha virt. eigenvalues -- 3.40718 3.47727 3.51352 3.52485 3.55386 Alpha virt. eigenvalues -- 3.73685 3.90278 4.18947 4.20544 4.39780 Alpha virt. eigenvalues -- 5.03683 5.40556 5.74342 6.87667 6.98892 Alpha virt. eigenvalues -- 7.02662 7.15217 7.31717 7.91458 17.32763 Alpha virt. eigenvalues -- 17.37043 17.55803 23.83980 23.93333 49.93798 Alpha virt. eigenvalues -- 189.07365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009114 0.082729 0.081646 -0.005927 -0.004923 -0.033118 2 C 0.082729 5.314329 0.036813 -0.006239 0.364939 0.419313 3 S 0.081646 0.036813 15.914416 0.274726 -0.041963 -0.043957 4 H -0.005927 -0.006239 0.274726 0.647767 -0.008288 0.005151 5 H -0.004923 0.364939 -0.041963 -0.008288 0.588909 -0.031248 6 H -0.033118 0.419313 -0.043957 0.005151 -0.031248 0.541076 7 O 0.181797 0.037308 -0.065420 -0.000334 0.003993 -0.006313 8 H -0.011504 -0.030458 0.036189 -0.001620 0.000639 -0.000679 9 H 0.386510 0.005590 -0.029675 0.003196 -0.005166 0.006410 10 H 0.429864 -0.058363 0.017752 -0.000080 -0.001717 -0.006269 7 8 9 10 1 C 0.181797 -0.011504 0.386510 0.429864 2 C 0.037308 -0.030458 0.005590 -0.058363 3 S -0.065420 0.036189 -0.029675 0.017752 4 H -0.000334 -0.001620 0.003196 -0.000080 5 H 0.003993 0.000639 -0.005166 -0.001717 6 H -0.006313 -0.000679 0.006410 -0.006269 7 O 8.076565 0.277273 -0.047896 -0.057882 8 H 0.277273 0.457235 -0.006055 0.009335 9 H -0.047896 -0.006055 0.631942 -0.048309 10 H -0.057882 0.009335 -0.048309 0.603107 Mulliken charges: 1 1 C -0.116188 2 C -0.165959 3 S -0.180529 4 H 0.091648 5 H 0.134825 6 H 0.149634 7 O -0.399091 8 H 0.269645 9 H 0.103454 10 H 0.112561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099826 2 C 0.118500 3 S -0.088881 7 O -0.129446 APT charges: 1 1 C 0.428665 2 C 0.145957 3 S -0.139945 4 H 0.020869 5 H -0.034650 6 H -0.004298 7 O -0.606172 8 H 0.281764 9 H -0.062779 10 H -0.029412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.336474 2 C 0.107010 3 S -0.119076 7 O -0.324408 Electronic spatial extent (au): = 441.3738 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6680 Y= 1.5423 Z= 1.0956 Tot= 2.0063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6804 YY= -31.6964 ZZ= -31.3663 XY= 2.8552 XZ= -0.7027 YZ= -0.5390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4327 YY= 2.5513 ZZ= 2.8814 XY= 2.8552 XZ= -0.7027 YZ= -0.5390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7243 YYY= -2.9015 ZZZ= 0.7929 XYY= 2.3909 XXY= 4.5473 XXZ= 5.2116 XZZ= -1.4393 YZZ= -0.0389 YYZ= -0.2161 XYZ= -0.4147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5582 YYYY= -124.9259 ZZZZ= -64.4097 XXXY= 19.4600 XXXZ= -6.9274 YYYX= -7.1608 YYYZ= 1.7292 ZZZX= -3.1441 ZZZY= -1.2636 XXYY= -89.9300 XXZZ= -75.2502 YYZZ= -34.6869 XXYZ= -2.0156 YYXZ= -1.5844 ZZXY= 0.0886 N-N= 1.675225184475D+02 E-N=-1.644883977751D+03 KE= 5.521056887364D+02 Exact polarizability: 58.558 2.923 50.001 -0.849 -0.421 45.035 Approx polarizability: 77.603 5.626 72.585 -3.360 -0.451 69.384 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000916494 -0.001657339 -0.000077241 2 6 -0.000693352 0.000267725 -0.000301167 3 16 0.000064237 -0.000024673 -0.000081437 4 1 0.000026755 0.000033326 -0.000005270 5 1 0.000010620 0.000049852 -0.000044265 6 1 -0.000138367 -0.000027683 -0.000037202 7 8 -0.000527007 0.001651233 0.000654595 8 1 0.000085305 -0.000036113 -0.000055751 9 1 0.000131501 -0.000053961 0.000011268 10 1 0.000123815 -0.000202368 -0.000063532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657339 RMS 0.000509903 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5825029477 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.35D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000063 -0.000064 -0.000052 Rot= 1.000000 0.000011 -0.000020 0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315951992 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23634420D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.64D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.50D-10 3.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.05D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.84D-16 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85790 -19.12749 -10.22993 -10.21494 -7.94425 Alpha occ. eigenvalues -- -5.90805 -5.90453 -5.89826 -1.03240 -0.80626 Alpha occ. eigenvalues -- -0.71131 -0.62240 -0.52165 -0.47711 -0.45455 Alpha occ. eigenvalues -- -0.43489 -0.39122 -0.35794 -0.33453 -0.28961 Alpha occ. eigenvalues -- -0.25842 Alpha virt. eigenvalues -- -0.01271 0.00241 0.01928 0.02302 0.03156 Alpha virt. eigenvalues -- 0.04914 0.06418 0.06542 0.07303 0.08576 Alpha virt. eigenvalues -- 0.09398 0.10644 0.12060 0.13100 0.15588 Alpha virt. eigenvalues -- 0.16744 0.17595 0.18881 0.21114 0.21967 Alpha virt. eigenvalues -- 0.23829 0.24268 0.26891 0.27548 0.29686 Alpha virt. eigenvalues -- 0.31078 0.31404 0.33260 0.34803 0.36985 Alpha virt. eigenvalues -- 0.40480 0.41711 0.43527 0.45699 0.49233 Alpha virt. eigenvalues -- 0.50530 0.52323 0.55540 0.59756 0.60213 Alpha virt. eigenvalues -- 0.62957 0.64447 0.67299 0.68759 0.70444 Alpha virt. eigenvalues -- 0.76731 0.78383 0.82043 0.85813 0.88472 Alpha virt. eigenvalues -- 0.93017 0.96814 1.02592 1.05273 1.08216 Alpha virt. eigenvalues -- 1.10881 1.17045 1.20297 1.23595 1.30000 Alpha virt. eigenvalues -- 1.31365 1.39301 1.45896 1.46774 1.50586 Alpha virt. eigenvalues -- 1.52098 1.59881 1.66912 1.68685 1.72111 Alpha virt. eigenvalues -- 1.75026 1.78065 1.80797 1.86972 1.88720 Alpha virt. eigenvalues -- 1.95139 2.04406 2.08227 2.10751 2.15051 Alpha virt. eigenvalues -- 2.17230 2.20368 2.24346 2.25305 2.26295 Alpha virt. eigenvalues -- 2.29952 2.32324 2.33604 2.37818 2.41622 Alpha virt. eigenvalues -- 2.46453 2.53025 2.62151 2.69541 2.71397 Alpha virt. eigenvalues -- 2.74250 2.78254 2.81270 2.97037 3.13502 Alpha virt. eigenvalues -- 3.21271 3.26228 3.29673 3.34783 3.38951 Alpha virt. eigenvalues -- 3.40905 3.47727 3.51302 3.52450 3.55520 Alpha virt. eigenvalues -- 3.73655 3.90253 4.18921 4.20577 4.38958 Alpha virt. eigenvalues -- 5.03710 5.40932 5.75432 6.87753 6.98862 Alpha virt. eigenvalues -- 7.02813 7.15546 7.31604 7.91461 17.32774 Alpha virt. eigenvalues -- 17.37060 17.55808 23.83777 23.93761 49.93786 Alpha virt. eigenvalues -- 189.07372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000489 0.090488 0.080228 -0.005787 -0.005337 -0.033061 2 C 0.090488 5.307991 0.037767 -0.006653 0.365379 0.419300 3 S 0.080228 0.037767 15.914414 0.274912 -0.041646 -0.044094 4 H -0.005787 -0.006653 0.274912 0.647841 -0.008276 0.005175 5 H -0.005337 0.365379 -0.041646 -0.008276 0.588614 -0.031210 6 H -0.033061 0.419300 -0.044094 0.005175 -0.031210 0.541161 7 O 0.182150 0.036623 -0.065524 -0.000332 0.003956 -0.006188 8 H -0.011601 -0.030809 0.036511 -0.001618 0.000646 -0.000687 9 H 0.387079 0.005425 -0.029584 0.003177 -0.005027 0.006328 10 H 0.430291 -0.058599 0.017834 -0.000080 -0.001657 -0.006190 7 8 9 10 1 C 0.182150 -0.011601 0.387079 0.430291 2 C 0.036623 -0.030809 0.005425 -0.058599 3 S -0.065524 0.036511 -0.029584 0.017834 4 H -0.000332 -0.001618 0.003177 -0.000080 5 H 0.003956 0.000646 -0.005027 -0.001657 6 H -0.006188 -0.000687 0.006328 -0.006190 7 O 8.076455 0.277592 -0.048473 -0.058939 8 H 0.277592 0.456918 -0.006127 0.009503 9 H -0.048473 -0.006127 0.633097 -0.048552 10 H -0.058939 0.009503 -0.048552 0.604396 Mulliken charges: 1 1 C -0.114938 2 C -0.166911 3 S -0.180818 4 H 0.091640 5 H 0.134558 6 H 0.149465 7 O -0.397318 8 H 0.269672 9 H 0.102657 10 H 0.111993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099712 2 C 0.117112 3 S -0.089178 7 O -0.127646 APT charges: 1 1 C 0.433314 2 C 0.145058 3 S -0.140070 4 H 0.020854 5 H -0.034867 6 H -0.004571 7 O -0.608064 8 H 0.282816 9 H -0.064175 10 H -0.030295 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338844 2 C 0.105620 3 S -0.119216 7 O -0.325248 Electronic spatial extent (au): = 441.2705 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6542 Y= 1.5173 Z= 1.0864 Tot= 1.9775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6600 YY= -31.6890 ZZ= -31.3704 XY= 2.8081 XZ= -0.7059 YZ= -0.5362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4202 YY= 2.5508 ZZ= 2.8694 XY= 2.8081 XZ= -0.7059 YZ= -0.5362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8182 YYY= -2.9617 ZZZ= 0.7741 XYY= 2.4065 XXY= 4.4770 XXZ= 5.2029 XZZ= -1.4332 YZZ= -0.0550 YYZ= -0.2238 XYZ= -0.4121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6020 YYYY= -124.6685 ZZZZ= -64.4613 XXXY= 19.3104 XXXZ= -6.9954 YYYX= -7.2720 YYYZ= 1.7950 ZZZX= -3.2163 ZZZY= -1.2066 XXYY= -89.8908 XXZZ= -75.2630 YYZZ= -34.6541 XXYZ= -1.9993 YYXZ= -1.6144 ZZXY= 0.0595 N-N= 1.675825029477D+02 E-N=-1.645006762751D+03 KE= 5.521108498430D+02 Exact polarizability: 58.563 2.940 49.974 -0.821 -0.431 45.051 Approx polarizability: 77.594 5.648 72.524 -3.309 -0.474 69.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000915163 0.001684569 0.000094235 2 6 0.000683965 -0.000265201 0.000295536 3 16 -0.000063740 0.000023218 0.000082204 4 1 -0.000026053 -0.000034122 0.000005951 5 1 -0.000012027 -0.000050449 0.000043355 6 1 0.000137074 0.000026867 0.000037186 7 8 0.000532021 -0.001685265 -0.000667124 8 1 -0.000080193 0.000039519 0.000056126 9 1 -0.000131252 0.000055127 -0.000010984 10 1 -0.000124633 0.000205737 0.000063513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685265 RMS 0.000516721 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5837318335 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000047 0.000044 0.000024 Rot= 1.000000 0.000046 0.000009 0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315951862 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23609352D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.88D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.24D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.68D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.58D-10 3.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.11D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.92D-16 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85810 -19.12745 -10.22989 -10.21489 -7.94444 Alpha occ. eigenvalues -- -5.90823 -5.90473 -5.89845 -1.03169 -0.80666 Alpha occ. eigenvalues -- -0.71165 -0.62211 -0.52135 -0.47739 -0.45449 Alpha occ. eigenvalues -- -0.43477 -0.39077 -0.35818 -0.33511 -0.28950 Alpha occ. eigenvalues -- -0.25867 Alpha virt. eigenvalues -- -0.01294 0.00237 0.01919 0.02297 0.03155 Alpha virt. eigenvalues -- 0.04901 0.06420 0.06543 0.07305 0.08572 Alpha virt. eigenvalues -- 0.09397 0.10642 0.12062 0.13107 0.15586 Alpha virt. eigenvalues -- 0.16742 0.17612 0.18859 0.21069 0.21978 Alpha virt. eigenvalues -- 0.23838 0.24235 0.26887 0.27578 0.29691 Alpha virt. eigenvalues -- 0.31064 0.31381 0.33263 0.34810 0.36965 Alpha virt. eigenvalues -- 0.40477 0.41702 0.43524 0.45693 0.49222 Alpha virt. eigenvalues -- 0.50586 0.52287 0.55512 0.59707 0.60229 Alpha virt. eigenvalues -- 0.62965 0.64421 0.67287 0.68751 0.70439 Alpha virt. eigenvalues -- 0.76682 0.78359 0.82028 0.85776 0.88502 Alpha virt. eigenvalues -- 0.93090 0.96799 1.02575 1.05320 1.08253 Alpha virt. eigenvalues -- 1.10846 1.17090 1.20339 1.23667 1.30010 Alpha virt. eigenvalues -- 1.31402 1.39282 1.45776 1.46762 1.50603 Alpha virt. eigenvalues -- 1.52123 1.59880 1.66915 1.68660 1.72154 Alpha virt. eigenvalues -- 1.75017 1.78068 1.80791 1.86988 1.88755 Alpha virt. eigenvalues -- 1.95068 2.04396 2.08062 2.10689 2.15086 Alpha virt. eigenvalues -- 2.17213 2.20231 2.24333 2.25305 2.26275 Alpha virt. eigenvalues -- 2.29813 2.32296 2.33645 2.37811 2.41647 Alpha virt. eigenvalues -- 2.46467 2.52962 2.62174 2.69560 2.71447 Alpha virt. eigenvalues -- 2.74268 2.78452 2.81288 2.97044 3.13888 Alpha virt. eigenvalues -- 3.21261 3.26286 3.29436 3.34760 3.38839 Alpha virt. eigenvalues -- 3.40799 3.47702 3.51392 3.52492 3.55454 Alpha virt. eigenvalues -- 3.73735 3.90277 4.18977 4.20538 4.39535 Alpha virt. eigenvalues -- 5.03710 5.40900 5.74923 6.87708 6.98920 Alpha virt. eigenvalues -- 7.02787 7.15364 7.31665 7.91486 17.32755 Alpha virt. eigenvalues -- 17.37055 17.55806 23.83944 23.93594 49.93789 Alpha virt. eigenvalues -- 189.07388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004106 0.087679 0.080912 -0.005739 -0.005392 -0.033293 2 C 0.087679 5.309445 0.038762 -0.007169 0.365579 0.419264 3 S 0.080912 0.038762 15.912330 0.275160 -0.041685 -0.044264 4 H -0.005739 -0.007169 0.275160 0.647965 -0.008258 0.005218 5 H -0.005392 0.365579 -0.041685 -0.008258 0.588625 -0.031220 6 H -0.033293 0.419264 -0.044264 0.005218 -0.031220 0.541582 7 O 0.181640 0.037061 -0.065668 -0.000330 0.003921 -0.006248 8 H -0.011341 -0.030619 0.036402 -0.001620 0.000643 -0.000689 9 H 0.387183 0.005082 -0.029836 0.003245 -0.005077 0.006440 10 H 0.429850 -0.058169 0.017739 -0.000082 -0.001699 -0.006236 7 8 9 10 1 C 0.181640 -0.011341 0.387183 0.429850 2 C 0.037061 -0.030619 0.005082 -0.058169 3 S -0.065668 0.036402 -0.029836 0.017739 4 H -0.000330 -0.001620 0.003245 -0.000082 5 H 0.003921 0.000643 -0.005077 -0.001699 6 H -0.006248 -0.000689 0.006440 -0.006236 7 O 8.077134 0.277202 -0.048532 -0.058190 8 H 0.277202 0.457101 -0.006172 0.009423 9 H -0.048532 -0.006172 0.633358 -0.048450 10 H -0.058190 0.009423 -0.048450 0.603496 Mulliken charges: 1 1 C -0.115605 2 C -0.166915 3 S -0.179853 4 H 0.091608 5 H 0.134563 6 H 0.149447 7 O -0.397990 8 H 0.269670 9 H 0.102758 10 H 0.112317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099470 2 C 0.117095 3 S -0.088245 7 O -0.128320 APT charges: 1 1 C 0.431073 2 C 0.145557 3 S -0.139748 4 H 0.020936 5 H -0.034609 6 H -0.004889 7 O -0.607150 8 H 0.282444 9 H -0.063953 10 H -0.029662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337459 2 C 0.106059 3 S -0.118812 7 O -0.324706 Electronic spatial extent (au): = 441.2166 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6645 Y= 1.5287 Z= 1.0878 Tot= 1.9904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6635 YY= -31.6908 ZZ= -31.3835 XY= 2.8394 XZ= -0.6959 YZ= -0.5316 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4176 YY= 2.5552 ZZ= 2.8624 XY= 2.8394 XZ= -0.6959 YZ= -0.5316 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7714 YYY= -2.9056 ZZZ= 0.7716 XYY= 2.3908 XXY= 4.5129 XXZ= 5.1775 XZZ= -1.4468 YZZ= -0.0640 YYZ= -0.2108 XYZ= -0.4269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.4131 YYYY= -124.7427 ZZZZ= -64.4255 XXXY= 19.3945 XXXZ= -6.9153 YYYX= -7.1779 YYYZ= 1.7510 ZZZX= -3.1901 ZZZY= -1.2284 XXYY= -89.8795 XXZZ= -75.2676 YYZZ= -34.6839 XXYZ= -1.9920 YYXZ= -1.5807 ZZXY= 0.0535 N-N= 1.675837318335D+02 E-N=-1.645007655791D+03 KE= 5.521109362634D+02 Exact polarizability: 58.547 2.940 49.979 -0.820 -0.419 45.031 Approx polarizability: 77.592 5.658 72.555 -3.291 -0.436 69.387 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096187 -0.000006358 0.001212491 2 6 0.000037907 -0.000071393 -0.001228024 3 16 0.000234848 0.000405315 0.000509319 4 1 -0.000259648 -0.000252893 0.000028415 5 1 -0.000201007 -0.000159588 0.000120203 6 1 0.000030796 0.000241736 -0.000083050 7 8 0.000004074 -0.000153345 -0.000398416 8 1 0.000096039 -0.000124641 -0.000083118 9 1 0.000158667 0.000230798 0.000114345 10 1 -0.000005489 -0.000109631 -0.000192165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228024 RMS 0.000369957 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5208868412 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000047 -0.000044 -0.000024 Rot= 1.000000 -0.000046 -0.000009 -0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315951875 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23697312D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.15D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.62D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.49D-10 4.14D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.04D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.78D-16 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85784 -19.12741 -10.23014 -10.21512 -7.94419 Alpha occ. eigenvalues -- -5.90799 -5.90446 -5.89820 -1.03117 -0.80643 Alpha occ. eigenvalues -- -0.71151 -0.62229 -0.52120 -0.47692 -0.45456 Alpha occ. eigenvalues -- -0.43478 -0.39159 -0.35761 -0.33447 -0.28975 Alpha occ. eigenvalues -- -0.25838 Alpha virt. eigenvalues -- -0.01261 0.00231 0.01922 0.02301 0.03155 Alpha virt. eigenvalues -- 0.04919 0.06410 0.06533 0.07301 0.08567 Alpha virt. eigenvalues -- 0.09386 0.10642 0.12045 0.13099 0.15559 Alpha virt. eigenvalues -- 0.16741 0.17580 0.18906 0.21028 0.21929 Alpha virt. eigenvalues -- 0.23817 0.24250 0.26894 0.27538 0.29675 Alpha virt. eigenvalues -- 0.31095 0.31422 0.33249 0.34789 0.37008 Alpha virt. eigenvalues -- 0.40474 0.41727 0.43516 0.45672 0.49222 Alpha virt. eigenvalues -- 0.50492 0.52307 0.55545 0.59756 0.60184 Alpha virt. eigenvalues -- 0.62917 0.64426 0.67259 0.68763 0.70415 Alpha virt. eigenvalues -- 0.76769 0.78416 0.82002 0.85830 0.88469 Alpha virt. eigenvalues -- 0.92972 0.96841 1.02636 1.05287 1.08223 Alpha virt. eigenvalues -- 1.10913 1.17089 1.20284 1.23532 1.30049 Alpha virt. eigenvalues -- 1.31309 1.39278 1.45855 1.46756 1.50554 Alpha virt. eigenvalues -- 1.52034 1.59838 1.66819 1.68661 1.72082 Alpha virt. eigenvalues -- 1.74996 1.78023 1.80742 1.86961 1.88723 Alpha virt. eigenvalues -- 1.95217 2.04422 2.08210 2.10635 2.14968 Alpha virt. eigenvalues -- 2.17241 2.20155 2.24315 2.25295 2.26297 Alpha virt. eigenvalues -- 2.30010 2.32308 2.33552 2.37751 2.41543 Alpha virt. eigenvalues -- 2.46297 2.53029 2.62100 2.69571 2.71368 Alpha virt. eigenvalues -- 2.74243 2.78265 2.81253 2.96980 3.13488 Alpha virt. eigenvalues -- 3.21180 3.26253 3.29642 3.34784 3.38780 Alpha virt. eigenvalues -- 3.40814 3.47754 3.51260 3.52442 3.55446 Alpha virt. eigenvalues -- 3.73605 3.90251 4.18888 4.20581 4.39202 Alpha virt. eigenvalues -- 5.03683 5.40596 5.74840 6.87711 6.98834 Alpha virt. eigenvalues -- 7.02688 7.15400 7.31657 7.91432 17.32782 Alpha virt. eigenvalues -- 17.37047 17.55806 23.83809 23.93495 49.93795 Alpha virt. eigenvalues -- 189.07348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005448 0.085590 0.080957 -0.005973 -0.004873 -0.032889 2 C 0.085590 5.312832 0.035832 -0.005729 0.364742 0.419345 3 S 0.080957 0.035832 15.916498 0.274478 -0.041927 -0.043790 4 H -0.005973 -0.005729 0.274478 0.647640 -0.008307 0.005109 5 H -0.004873 0.364742 -0.041927 -0.008307 0.588898 -0.031236 6 H -0.032889 0.419345 -0.043790 0.005109 -0.031236 0.540660 7 O 0.182299 0.036868 -0.065273 -0.000336 0.004028 -0.006253 8 H -0.011761 -0.030647 0.036297 -0.001618 0.000643 -0.000676 9 H 0.386405 0.005928 -0.029424 0.003129 -0.005115 0.006298 10 H 0.430301 -0.058792 0.017847 -0.000078 -0.001675 -0.006222 7 8 9 10 1 C 0.182299 -0.011761 0.386405 0.430301 2 C 0.036868 -0.030647 0.005928 -0.058792 3 S -0.065273 0.036297 -0.029424 0.017847 4 H -0.000336 -0.001618 0.003129 -0.000078 5 H 0.004028 0.000643 -0.005115 -0.001675 6 H -0.006253 -0.000676 0.006298 -0.006222 7 O 8.075906 0.277667 -0.047838 -0.058627 8 H 0.277667 0.457046 -0.006011 0.009414 9 H -0.047838 -0.006011 0.631680 -0.048408 10 H -0.058627 0.009414 -0.048408 0.604000 Mulliken charges: 1 1 C -0.115503 2 C -0.165967 3 S -0.181495 4 H 0.091686 5 H 0.134822 6 H 0.149655 7 O -0.398441 8 H 0.269647 9 H 0.103356 10 H 0.112240 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100093 2 C 0.118510 3 S -0.089809 7 O -0.128794 APT charges: 1 1 C 0.430866 2 C 0.145469 3 S -0.140272 4 H 0.020792 5 H -0.034905 6 H -0.003978 7 O -0.607075 8 H 0.282135 9 H -0.062993 10 H -0.030039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337834 2 C 0.106586 3 S -0.119480 7 O -0.324941 Electronic spatial extent (au): = 441.4280 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6576 Y= 1.5310 Z= 1.0942 Tot= 1.9934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6770 YY= -31.6946 ZZ= -31.3532 XY= 2.8240 XZ= -0.7126 YZ= -0.5436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4354 YY= 2.5470 ZZ= 2.8884 XY= 2.8240 XZ= -0.7126 YZ= -0.5436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7706 YYY= -2.9578 ZZZ= 0.7953 XYY= 2.4066 XXY= 4.5115 XXZ= 5.2371 XZZ= -1.4256 YZZ= -0.0298 YYZ= -0.2291 XYZ= -0.3998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7483 YYYY= -124.8520 ZZZZ= -64.4462 XXXY= 19.3763 XXXZ= -7.0074 YYYX= -7.2549 YYYZ= 1.7730 ZZZX= -3.1700 ZZZY= -1.2417 XXYY= -89.9414 XXZZ= -75.2458 YYZZ= -34.6570 XXYZ= -2.0229 YYXZ= -1.6181 ZZXY= 0.0947 N-N= 1.675208868412D+02 E-N=-1.644882182305D+03 KE= 5.521054586947D+02 Exact polarizability: 58.575 2.924 49.996 -0.850 -0.433 45.055 Approx polarizability: 77.605 5.617 72.554 -3.378 -0.489 69.400 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100206 0.000012222 -0.001209233 2 6 -0.000039687 0.000079170 0.001226255 3 16 -0.000236556 -0.000408017 -0.000503792 4 1 0.000260074 0.000251269 -0.000031733 5 1 0.000202169 0.000153149 -0.000124211 6 1 -0.000032270 -0.000241650 0.000085946 7 8 -0.000004489 0.000149461 0.000396843 8 1 -0.000092641 0.000126108 0.000083756 9 1 -0.000157375 -0.000228390 -0.000117783 10 1 0.000000570 0.000106677 0.000193950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226255 RMS 0.000369221 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5571812170 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000008 -0.000142 -0.000050 Rot= 1.000000 0.000035 -0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315950155 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23696083D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.14D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.77D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.68D-10 4.19D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.14D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.92D-16 6.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85787 -19.12738 -10.23005 -10.21490 -7.94421 Alpha occ. eigenvalues -- -5.90801 -5.90450 -5.89822 -1.03123 -0.80663 Alpha occ. eigenvalues -- -0.71165 -0.62230 -0.52155 -0.47719 -0.45437 Alpha occ. eigenvalues -- -0.43486 -0.39077 -0.35770 -0.33489 -0.28965 Alpha occ. eigenvalues -- -0.25847 Alpha virt. eigenvalues -- -0.01278 0.00233 0.01923 0.02296 0.03158 Alpha virt. eigenvalues -- 0.04907 0.06420 0.06535 0.07305 0.08571 Alpha virt. eigenvalues -- 0.09394 0.10652 0.12057 0.13100 0.15585 Alpha virt. eigenvalues -- 0.16731 0.17591 0.18896 0.21058 0.21976 Alpha virt. eigenvalues -- 0.23849 0.24240 0.26915 0.27553 0.29702 Alpha virt. eigenvalues -- 0.31083 0.31400 0.33260 0.34793 0.36987 Alpha virt. eigenvalues -- 0.40485 0.41717 0.43510 0.45680 0.49196 Alpha virt. eigenvalues -- 0.50547 0.52263 0.55550 0.59754 0.60260 Alpha virt. eigenvalues -- 0.62943 0.64462 0.67269 0.68761 0.70451 Alpha virt. eigenvalues -- 0.76720 0.78371 0.82114 0.85888 0.88484 Alpha virt. eigenvalues -- 0.93034 0.96766 1.02507 1.05318 1.08271 Alpha virt. eigenvalues -- 1.10905 1.17134 1.20331 1.23630 1.30064 Alpha virt. eigenvalues -- 1.31304 1.39274 1.45832 1.46755 1.50582 Alpha virt. eigenvalues -- 1.52134 1.59919 1.66890 1.68619 1.72085 Alpha virt. eigenvalues -- 1.75052 1.78242 1.80703 1.86974 1.88656 Alpha virt. eigenvalues -- 1.95154 2.04469 2.08229 2.10701 2.15020 Alpha virt. eigenvalues -- 2.17246 2.20260 2.24344 2.25271 2.26224 Alpha virt. eigenvalues -- 2.29930 2.32295 2.33598 2.37795 2.41576 Alpha virt. eigenvalues -- 2.46422 2.53072 2.62159 2.69411 2.71371 Alpha virt. eigenvalues -- 2.74204 2.78362 2.81332 2.97164 3.13845 Alpha virt. eigenvalues -- 3.21082 3.26339 3.29415 3.34744 3.38799 Alpha virt. eigenvalues -- 3.40813 3.47669 3.51337 3.52403 3.55488 Alpha virt. eigenvalues -- 3.73728 3.90227 4.18916 4.20603 4.39655 Alpha virt. eigenvalues -- 5.03674 5.40534 5.75059 6.87741 6.98786 Alpha virt. eigenvalues -- 7.02674 7.15579 7.31657 7.91440 17.32782 Alpha virt. eigenvalues -- 17.37069 17.55811 23.83934 23.93555 49.93791 Alpha virt. eigenvalues -- 189.07343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003895 0.086350 0.080886 -0.005943 -0.005000 -0.033264 2 C 0.086350 5.311675 0.037607 -0.006485 0.365224 0.419422 3 S 0.080886 0.037607 15.914729 0.274851 -0.042141 -0.044323 4 H -0.005943 -0.006485 0.274851 0.647998 -0.008305 0.005194 5 H -0.005000 0.365224 -0.042141 -0.008305 0.588516 -0.031155 6 H -0.033264 0.419422 -0.044323 0.005194 -0.031155 0.541317 7 O 0.182760 0.036523 -0.065280 -0.000342 0.004023 -0.006246 8 H -0.011594 -0.030417 0.036146 -0.001614 0.000635 -0.000690 9 H 0.386233 0.005507 -0.029667 0.003227 -0.005112 0.006417 10 H 0.430472 -0.058166 0.017677 -0.000081 -0.001654 -0.006225 7 8 9 10 1 C 0.182760 -0.011594 0.386233 0.430472 2 C 0.036523 -0.030417 0.005507 -0.058166 3 S -0.065280 0.036146 -0.029667 0.017677 4 H -0.000342 -0.001614 0.003227 -0.000081 5 H 0.004023 0.000635 -0.005112 -0.001654 6 H -0.006246 -0.000690 0.006417 -0.006225 7 O 8.076107 0.277765 -0.047976 -0.058865 8 H 0.277765 0.456819 -0.006031 0.009400 9 H -0.047976 -0.006031 0.632883 -0.048426 10 H -0.058865 0.009400 -0.048426 0.603429 Mulliken charges: 1 1 C -0.114795 2 C -0.167238 3 S -0.180485 4 H 0.091501 5 H 0.134970 6 H 0.149553 7 O -0.398469 8 H 0.269580 9 H 0.102945 10 H 0.112440 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100589 2 C 0.117285 3 S -0.088985 7 O -0.128890 APT charges: 1 1 C 0.431174 2 C 0.145444 3 S -0.139880 4 H 0.020732 5 H -0.034506 6 H -0.004642 7 O -0.607380 8 H 0.282066 9 H -0.063658 10 H -0.029350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338165 2 C 0.106296 3 S -0.119148 7 O -0.325314 Electronic spatial extent (au): = 441.3094 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6570 Y= 1.5240 Z= 1.0877 Tot= 1.9843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6607 YY= -31.6805 ZZ= -31.3745 XY= 2.8155 XZ= -0.7029 YZ= -0.5223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4222 YY= 2.5581 ZZ= 2.8640 XY= 2.8155 XZ= -0.7029 YZ= -0.5223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8025 YYY= -2.9827 ZZZ= 0.7812 XYY= 2.4160 XXY= 4.5182 XXZ= 5.1949 XZZ= -1.4406 YZZ= -0.0454 YYZ= -0.2257 XYZ= -0.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5370 YYYY= -124.7136 ZZZZ= -64.4386 XXXY= 19.4444 XXXZ= -6.9282 YYYX= -7.3129 YYYZ= 1.7603 ZZZX= -3.1656 ZZZY= -1.2414 XXYY= -89.8730 XXZZ= -75.2859 YYZZ= -34.6684 XXYZ= -1.9975 YYXZ= -1.5985 ZZXY= 0.0753 N-N= 1.675571812170D+02 E-N=-1.644957223912D+03 KE= 5.521091604452D+02 Exact polarizability: 58.562 2.928 49.980 -0.844 -0.411 45.042 Approx polarizability: 77.601 5.647 72.536 -3.342 -0.425 69.395 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309890 -0.000619206 0.000362732 2 6 -0.000711001 0.000114564 -0.000806843 3 16 0.000132667 -0.000053355 0.000222567 4 1 -0.000094475 -0.000089065 0.000010268 5 1 0.000346414 0.000090461 0.000050012 6 1 0.000149914 0.000168604 -0.000043100 7 8 0.000300669 -0.000103896 -0.000009058 8 1 -0.000276987 0.000369903 0.000223822 9 1 0.000252500 -0.000260629 0.000037078 10 1 -0.000409592 0.000382619 -0.000047477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806843 RMS 0.000309055 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5474049752 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000008 0.000142 0.000050 Rot= 1.000000 -0.000035 0.000002 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315950145 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23610440D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.20D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.57D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.46D-10 3.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.08D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.86D-16 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85807 -19.12748 -10.22998 -10.21510 -7.94442 Alpha occ. eigenvalues -- -5.90821 -5.90469 -5.89843 -1.03163 -0.80646 Alpha occ. eigenvalues -- -0.71152 -0.62209 -0.52099 -0.47713 -0.45467 Alpha occ. eigenvalues -- -0.43469 -0.39160 -0.35808 -0.33469 -0.28961 Alpha occ. eigenvalues -- -0.25858 Alpha virt. eigenvalues -- -0.01277 0.00236 0.01918 0.02302 0.03152 Alpha virt. eigenvalues -- 0.04913 0.06410 0.06542 0.07301 0.08568 Alpha virt. eigenvalues -- 0.09389 0.10632 0.12050 0.13106 0.15559 Alpha virt. eigenvalues -- 0.16752 0.17602 0.18868 0.21040 0.21930 Alpha virt. eigenvalues -- 0.23807 0.24245 0.26866 0.27563 0.29664 Alpha virt. eigenvalues -- 0.31077 0.31402 0.33251 0.34806 0.36986 Alpha virt. eigenvalues -- 0.40467 0.41713 0.43530 0.45685 0.49248 Alpha virt. eigenvalues -- 0.50531 0.52329 0.55506 0.59705 0.60156 Alpha virt. eigenvalues -- 0.62936 0.64383 0.67279 0.68752 0.70404 Alpha virt. eigenvalues -- 0.76732 0.78403 0.81921 0.85714 0.88487 Alpha virt. eigenvalues -- 0.93030 0.96875 1.02703 1.05288 1.08205 Alpha virt. eigenvalues -- 1.10856 1.17044 1.20292 1.23570 1.29995 Alpha virt. eigenvalues -- 1.31409 1.39285 1.45796 1.46763 1.50573 Alpha virt. eigenvalues -- 1.52025 1.59798 1.66843 1.68694 1.72152 Alpha virt. eigenvalues -- 1.74952 1.77859 1.80830 1.86977 1.88820 Alpha virt. eigenvalues -- 1.95133 2.04350 2.08044 2.10622 2.15026 Alpha virt. eigenvalues -- 2.17210 2.20134 2.24304 2.25325 2.26354 Alpha virt. eigenvalues -- 2.29896 2.32304 2.33600 2.37763 2.41615 Alpha virt. eigenvalues -- 2.46341 2.52903 2.62122 2.69720 2.71451 Alpha virt. eigenvalues -- 2.74305 2.78357 2.81212 2.96860 3.13532 Alpha virt. eigenvalues -- 3.21357 3.26194 3.29662 3.34798 3.38815 Alpha virt. eigenvalues -- 3.40809 3.47789 3.51318 3.52532 3.55413 Alpha virt. eigenvalues -- 3.73612 3.90299 4.18949 4.20510 4.39083 Alpha virt. eigenvalues -- 5.03719 5.40962 5.74698 6.87678 6.98966 Alpha virt. eigenvalues -- 7.02802 7.15186 7.31666 7.91479 17.32755 Alpha virt. eigenvalues -- 17.37034 17.55801 23.83820 23.93534 49.93791 Alpha virt. eigenvalues -- 189.07394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005653 0.086945 0.080983 -0.005769 -0.005267 -0.032917 2 C 0.086945 5.310582 0.036970 -0.006407 0.365098 0.419191 3 S 0.080983 0.036970 15.914104 0.274786 -0.041468 -0.043729 4 H -0.005769 -0.006407 0.274786 0.647610 -0.008260 0.005132 5 H -0.005267 0.365098 -0.041468 -0.008260 0.589006 -0.031304 6 H -0.032917 0.419191 -0.043729 0.005132 -0.031304 0.540922 7 O 0.181188 0.037398 -0.065662 -0.000324 0.003926 -0.006255 8 H -0.011511 -0.030856 0.036557 -0.001625 0.000651 -0.000676 9 H 0.387355 0.005507 -0.029593 0.003147 -0.005081 0.006321 10 H 0.429675 -0.058798 0.017909 -0.000079 -0.001720 -0.006233 7 8 9 10 1 C 0.181188 -0.011511 0.387355 0.429675 2 C 0.037398 -0.030856 0.005507 -0.058798 3 S -0.065662 0.036557 -0.029593 0.017909 4 H -0.000324 -0.001625 0.003147 -0.000079 5 H 0.003926 0.000651 -0.005081 -0.001720 6 H -0.006255 -0.000676 0.006321 -0.006233 7 O 8.076946 0.277096 -0.048392 -0.057956 8 H 0.277096 0.457333 -0.006152 0.009438 9 H -0.048392 -0.006152 0.632149 -0.048432 10 H -0.057956 0.009438 -0.048432 0.604075 Mulliken charges: 1 1 C -0.116335 2 C -0.165630 3 S -0.180857 4 H 0.091788 5 H 0.134417 6 H 0.149547 7 O -0.397966 8 H 0.269744 9 H 0.103172 10 H 0.112119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098957 2 C 0.118334 3 S -0.089069 7 O -0.128221 APT charges: 1 1 C 0.430772 2 C 0.145580 3 S -0.140139 4 H 0.020995 5 H -0.035006 6 H -0.004225 7 O -0.606857 8 H 0.282518 9 H -0.063287 10 H -0.030352 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337134 2 C 0.106349 3 S -0.119144 7 O -0.324339 Electronic spatial extent (au): = 441.3353 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6652 Y= 1.5355 Z= 1.0943 Tot= 1.9995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6797 YY= -31.7050 ZZ= -31.3622 XY= 2.8477 XZ= -0.7057 YZ= -0.5528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4307 YY= 2.5439 ZZ= 2.8868 XY= 2.8477 XZ= -0.7057 YZ= -0.5528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7394 YYY= -2.8811 ZZZ= 0.7858 XYY= 2.3812 XXY= 4.5058 XXZ= 5.2197 XZZ= -1.4320 YZZ= -0.0486 YYZ= -0.2143 XYZ= -0.4209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6237 YYYY= -124.8815 ZZZZ= -64.4326 XXXY= 19.3251 XXXZ= -6.9946 YYYX= -7.1206 YYYZ= 1.7641 ZZZX= -3.1946 ZZZY= -1.2288 XXYY= -89.9483 XXZZ= -75.2275 YYZZ= -34.6728 XXYZ= -2.0174 YYXZ= -1.6005 ZZXY= 0.0726 N-N= 1.675474049752D+02 E-N=-1.644932525674D+03 KE= 5.521072046708D+02 Exact polarizability: 58.562 2.935 49.996 -0.826 -0.441 45.044 Approx polarizability: 77.597 5.628 72.574 -3.327 -0.500 69.391 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294776 0.000632528 -0.000359383 2 6 0.000703972 -0.000105502 0.000802454 3 16 -0.000133008 0.000050735 -0.000221172 4 1 0.000094929 0.000088438 -0.000009818 5 1 -0.000345372 -0.000097701 -0.000052678 6 1 -0.000150921 -0.000170019 0.000045398 7 8 -0.000316839 0.000088075 0.000009945 8 1 0.000293725 -0.000359429 -0.000226471 9 1 -0.000250922 0.000262665 -0.000039606 10 1 0.000399212 -0.000389789 0.000051331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802454 RMS 0.000308799 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5293377568 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000046 0.000108 0.000008 Rot= 1.000000 0.000056 -0.000022 0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315949823 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23627005D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.17D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.62D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.45D-10 3.96D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.99D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.82D-16 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85803 -19.12740 -10.23012 -10.21499 -7.94438 Alpha occ. eigenvalues -- -5.90817 -5.90466 -5.89838 -1.03109 -0.80652 Alpha occ. eigenvalues -- -0.71159 -0.62213 -0.52130 -0.47695 -0.45397 Alpha occ. eigenvalues -- -0.43500 -0.39095 -0.35794 -0.33496 -0.28969 Alpha occ. eigenvalues -- -0.25853 Alpha virt. eigenvalues -- -0.01286 0.00237 0.01921 0.02290 0.03156 Alpha virt. eigenvalues -- 0.04915 0.06417 0.06540 0.07300 0.08570 Alpha virt. eigenvalues -- 0.09403 0.10638 0.12051 0.13098 0.15571 Alpha virt. eigenvalues -- 0.16742 0.17598 0.18865 0.21019 0.21937 Alpha virt. eigenvalues -- 0.23822 0.24257 0.26857 0.27546 0.29693 Alpha virt. eigenvalues -- 0.31090 0.31396 0.33265 0.34799 0.36984 Alpha virt. eigenvalues -- 0.40475 0.41698 0.43502 0.45692 0.49224 Alpha virt. eigenvalues -- 0.50505 0.52311 0.55533 0.59705 0.60214 Alpha virt. eigenvalues -- 0.62917 0.64417 0.67271 0.68760 0.70401 Alpha virt. eigenvalues -- 0.76730 0.78381 0.81984 0.85838 0.88513 Alpha virt. eigenvalues -- 0.93043 0.96842 1.02625 1.05260 1.08243 Alpha virt. eigenvalues -- 1.10870 1.17067 1.20289 1.23590 1.30013 Alpha virt. eigenvalues -- 1.31317 1.39292 1.45821 1.46771 1.50608 Alpha virt. eigenvalues -- 1.52093 1.59858 1.66907 1.68590 1.72055 Alpha virt. eigenvalues -- 1.74970 1.77998 1.80798 1.86941 1.88675 Alpha virt. eigenvalues -- 1.95092 2.04404 2.08096 2.10620 2.14970 Alpha virt. eigenvalues -- 2.17213 2.20162 2.24341 2.25312 2.26257 Alpha virt. eigenvalues -- 2.29933 2.32325 2.33559 2.37712 2.41521 Alpha virt. eigenvalues -- 2.46327 2.53050 2.62118 2.69599 2.71380 Alpha virt. eigenvalues -- 2.74319 2.78275 2.81059 2.96992 3.13534 Alpha virt. eigenvalues -- 3.21295 3.26206 3.29572 3.34802 3.38890 Alpha virt. eigenvalues -- 3.40882 3.47743 3.51311 3.52480 3.55418 Alpha virt. eigenvalues -- 3.73622 3.90237 4.18932 4.20512 4.39225 Alpha virt. eigenvalues -- 5.03680 5.40648 5.74747 6.87702 6.98860 Alpha virt. eigenvalues -- 7.02680 7.15366 7.31663 7.91480 17.32752 Alpha virt. eigenvalues -- 17.37057 17.55799 23.83832 23.93458 49.93794 Alpha virt. eigenvalues -- 189.07386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004879 0.086601 0.080690 -0.005786 -0.005859 -0.032400 2 C 0.086601 5.312009 0.037057 -0.006733 0.365127 0.418808 3 S 0.080690 0.037057 15.914201 0.274918 -0.041107 -0.044281 4 H -0.005786 -0.006733 0.274918 0.647920 -0.008283 0.005200 5 H -0.005859 0.365127 -0.041107 -0.008283 0.589194 -0.031213 6 H -0.032400 0.418808 -0.044281 0.005200 -0.031213 0.541354 7 O 0.182104 0.036991 -0.065399 -0.000324 0.004003 -0.006291 8 H -0.011756 -0.030555 0.036256 -0.001618 0.000642 -0.000684 9 H 0.386413 0.005613 -0.029546 0.003180 -0.005107 0.006324 10 H 0.430154 -0.058362 0.017721 -0.000080 -0.001698 -0.006197 7 8 9 10 1 C 0.182104 -0.011756 0.386413 0.430154 2 C 0.036991 -0.030555 0.005613 -0.058362 3 S -0.065399 0.036256 -0.029546 0.017721 4 H -0.000324 -0.001618 0.003180 -0.000080 5 H 0.004003 0.000642 -0.005107 -0.001698 6 H -0.006291 -0.000684 0.006324 -0.006197 7 O 8.075976 0.277557 -0.047708 -0.058395 8 H 0.277557 0.457126 -0.006034 0.009404 9 H -0.047708 -0.006034 0.632011 -0.048469 10 H -0.058395 0.009404 -0.048469 0.603574 Mulliken charges: 1 1 C -0.115039 2 C -0.166556 3 S -0.180510 4 H 0.091605 5 H 0.134301 6 H 0.149379 7 O -0.398513 8 H 0.269662 9 H 0.103323 10 H 0.112347 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100631 2 C 0.117124 3 S -0.088905 7 O -0.128851 APT charges: 1 1 C 0.430725 2 C 0.145980 3 S -0.139717 4 H 0.020858 5 H -0.035188 6 H -0.004536 7 O -0.607121 8 H 0.282090 9 H -0.063311 10 H -0.029780 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337634 2 C 0.106256 3 S -0.118859 7 O -0.325031 Electronic spatial extent (au): = 441.3749 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6624 Y= 1.5288 Z= 1.0917 Tot= 1.9919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6762 YY= -31.6918 ZZ= -31.3630 XY= 2.8455 XZ= -0.6894 YZ= -0.5282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4325 YY= 2.5519 ZZ= 2.8806 XY= 2.8455 XZ= -0.6894 YZ= -0.5282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7619 YYY= -2.9485 ZZZ= 0.7801 XYY= 2.4069 XXY= 4.5021 XXZ= 5.1947 XZZ= -1.4435 YZZ= -0.0406 YYZ= -0.2202 XYZ= -0.4035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5820 YYYY= -124.8322 ZZZZ= -64.4507 XXXY= 19.4080 XXXZ= -6.9722 YYYX= -7.1735 YYYZ= 1.7436 ZZZX= -3.1757 ZZZY= -1.2471 XXYY= -89.9369 XXZZ= -75.2677 YYZZ= -34.6811 XXYZ= -2.0041 YYXZ= -1.5995 ZZXY= 0.0637 N-N= 1.675293377568D+02 E-N=-1.644897745439D+03 KE= 5.521055587795D+02 Exact polarizability: 58.555 2.942 50.010 -0.818 -0.402 45.052 Approx polarizability: 77.580 5.663 72.596 -3.295 -0.409 69.418 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168050 -0.000396492 -0.001135113 2 6 0.000390657 0.000226542 0.000194195 3 16 0.000026895 0.000335725 0.000378342 4 1 -0.000130895 -0.000138553 0.000022626 5 1 -0.000652034 -0.000177581 -0.000078574 6 1 0.000537772 0.000059096 0.000061314 7 8 -0.000028774 0.000360968 0.000604546 8 1 -0.000021737 0.000043683 0.000026712 9 1 0.000099559 -0.000366959 -0.000106126 10 1 -0.000053392 0.000053571 0.000032078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135113 RMS 0.000338161 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5753094215 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000046 -0.000108 -0.000008 Rot= 1.000000 -0.000056 0.000022 -0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315949812 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23679390D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.92D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.68D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.62D-10 4.13D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.17D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D-16 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85791 -19.12746 -10.22992 -10.21502 -7.94425 Alpha occ. eigenvalues -- -5.90805 -5.90453 -5.89826 -1.03177 -0.80657 Alpha occ. eigenvalues -- -0.71158 -0.62226 -0.52124 -0.47737 -0.45507 Alpha occ. eigenvalues -- -0.43456 -0.39141 -0.35786 -0.33462 -0.28956 Alpha occ. eigenvalues -- -0.25852 Alpha virt. eigenvalues -- -0.01268 0.00232 0.01920 0.02308 0.03154 Alpha virt. eigenvalues -- 0.04905 0.06414 0.06536 0.07307 0.08569 Alpha virt. eigenvalues -- 0.09381 0.10647 0.12056 0.13109 0.15573 Alpha virt. eigenvalues -- 0.16740 0.17595 0.18899 0.21077 0.21969 Alpha virt. eigenvalues -- 0.23832 0.24229 0.26923 0.27571 0.29672 Alpha virt. eigenvalues -- 0.31070 0.31406 0.33247 0.34800 0.36989 Alpha virt. eigenvalues -- 0.40478 0.41731 0.43538 0.45674 0.49220 Alpha virt. eigenvalues -- 0.50573 0.52282 0.55524 0.59758 0.60198 Alpha virt. eigenvalues -- 0.62966 0.64430 0.67274 0.68751 0.70452 Alpha virt. eigenvalues -- 0.76721 0.78394 0.82048 0.85765 0.88457 Alpha virt. eigenvalues -- 0.93022 0.96799 1.02587 1.05344 1.08234 Alpha virt. eigenvalues -- 1.10890 1.17110 1.20334 1.23608 1.30046 Alpha virt. eigenvalues -- 1.31393 1.39267 1.45810 1.46747 1.50549 Alpha virt. eigenvalues -- 1.52062 1.59860 1.66819 1.68731 1.72182 Alpha virt. eigenvalues -- 1.75040 1.78094 1.80735 1.87010 1.88802 Alpha virt. eigenvalues -- 1.95191 2.04418 2.08177 2.10704 2.15084 Alpha virt. eigenvalues -- 2.17241 2.20226 2.24307 2.25283 2.26313 Alpha virt. eigenvalues -- 2.29890 2.32280 2.33637 2.37843 2.41670 Alpha virt. eigenvalues -- 2.46437 2.52938 2.62156 2.69532 2.71436 Alpha virt. eigenvalues -- 2.74195 2.78443 2.81483 2.97033 3.13842 Alpha virt. eigenvalues -- 3.21147 3.26304 3.29517 3.34748 3.38729 Alpha virt. eigenvalues -- 3.40735 3.47713 3.51344 3.52453 3.55482 Alpha virt. eigenvalues -- 3.73718 3.90290 4.18929 4.20605 4.39514 Alpha virt. eigenvalues -- 5.03714 5.40848 5.75018 6.87718 6.98894 Alpha virt. eigenvalues -- 7.02795 7.15398 7.31660 7.91439 17.32785 Alpha virt. eigenvalues -- 17.37046 17.55812 23.83918 23.93631 49.93790 Alpha virt. eigenvalues -- 189.07351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004656 0.086723 0.081147 -0.005927 -0.004410 -0.033782 2 C 0.086723 5.310184 0.037582 -0.006165 0.365198 0.419794 3 S 0.081147 0.037582 15.914604 0.274723 -0.042513 -0.043771 4 H -0.005927 -0.006165 0.274723 0.647687 -0.008281 0.005126 5 H -0.004410 0.365198 -0.042513 -0.008281 0.588335 -0.031244 6 H -0.033782 0.419794 -0.043771 0.005126 -0.031244 0.540895 7 O 0.181837 0.036934 -0.065541 -0.000341 0.003946 -0.006209 8 H -0.011344 -0.030714 0.036442 -0.001620 0.000644 -0.000682 9 H 0.387178 0.005396 -0.029712 0.003193 -0.005085 0.006414 10 H 0.430004 -0.058605 0.017865 -0.000080 -0.001676 -0.006261 7 8 9 10 1 C 0.181837 -0.011344 0.387178 0.430004 2 C 0.036934 -0.030714 0.005396 -0.058605 3 S -0.065541 0.036442 -0.029712 0.017865 4 H -0.000341 -0.001620 0.003193 -0.000080 5 H 0.003946 0.000644 -0.005085 -0.001676 6 H -0.006209 -0.000682 0.006414 -0.006261 7 O 8.077063 0.277311 -0.048664 -0.058420 8 H 0.277311 0.457022 -0.006147 0.009433 9 H -0.048664 -0.006147 0.633024 -0.048389 10 H -0.058420 0.009433 -0.048389 0.603919 Mulliken charges: 1 1 C -0.116081 2 C -0.166328 3 S -0.180826 4 H 0.091686 5 H 0.135087 6 H 0.149719 7 O -0.397916 8 H 0.269655 9 H 0.102793 10 H 0.112211 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098923 2 C 0.118478 3 S -0.089141 7 O -0.128260 APT charges: 1 1 C 0.431223 2 C 0.145031 3 S -0.140298 4 H 0.020866 5 H -0.034323 6 H -0.004328 7 O -0.607106 8 H 0.282489 9 H -0.063634 10 H -0.029919 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337669 2 C 0.106380 3 S -0.119432 7 O -0.324617 Electronic spatial extent (au): = 441.2699 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6597 Y= 1.5308 Z= 1.0904 Tot= 1.9918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6642 YY= -31.6938 ZZ= -31.3738 XY= 2.8179 XZ= -0.7191 YZ= -0.5470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4203 YY= 2.5501 ZZ= 2.8701 XY= 2.8179 XZ= -0.7191 YZ= -0.5470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7802 YYY= -2.9155 ZZZ= 0.7870 XYY= 2.3906 XXY= 4.5226 XXZ= 5.2198 XZZ= -1.4291 YZZ= -0.0535 YYZ= -0.2196 XYZ= -0.4233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5792 YYYY= -124.7645 ZZZZ= -64.4211 XXXY= 19.3625 XXXZ= -6.9506 YYYX= -7.2590 YYYZ= 1.7806 ZZZX= -3.1845 ZZZY= -1.2229 XXYY= -89.8838 XXZZ= -75.2457 YYZZ= -34.6602 XXYZ= -2.0110 YYXZ= -1.5993 ZZXY= 0.0844 N-N= 1.675753094215D+02 E-N=-1.644992128557D+03 KE= 5.521108336887D+02 Exact polarizability: 58.567 2.921 49.966 -0.852 -0.449 45.034 Approx polarizability: 77.617 5.613 72.514 -3.374 -0.516 69.368 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169949 0.000398090 0.001143870 2 6 -0.000395572 -0.000207270 -0.000198547 3 16 -0.000028307 -0.000340422 -0.000375712 4 1 0.000131507 0.000137486 -0.000022315 5 1 0.000655893 0.000162450 0.000069985 6 1 -0.000540217 -0.000058496 -0.000053633 7 8 0.000031247 -0.000364713 -0.000608154 8 1 0.000022976 -0.000043601 -0.000026036 9 1 -0.000099677 0.000369963 0.000102993 10 1 0.000052200 -0.000053487 -0.000032451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143870 RMS 0.000339599 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5458399234 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000271 -0.000013 0.000016 Rot= 1.000000 -0.000061 0.000033 0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315948228 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23595154D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 1.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.13D+00 5.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.60D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.50D-10 4.04D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.05D-13 1.28D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.77D-16 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85817 -19.12724 -10.22991 -10.21493 -7.94451 Alpha occ. eigenvalues -- -5.90831 -5.90479 -5.89852 -1.03118 -0.80654 Alpha occ. eigenvalues -- -0.71162 -0.62221 -0.52115 -0.47699 -0.45427 Alpha occ. eigenvalues -- -0.43468 -0.39132 -0.35771 -0.33499 -0.28944 Alpha occ. eigenvalues -- -0.25856 Alpha virt. eigenvalues -- -0.01272 0.00232 0.01916 0.02301 0.03159 Alpha virt. eigenvalues -- 0.04918 0.06414 0.06538 0.07307 0.08582 Alpha virt. eigenvalues -- 0.09378 0.10639 0.12064 0.13101 0.15552 Alpha virt. eigenvalues -- 0.16737 0.17620 0.18885 0.21047 0.21910 Alpha virt. eigenvalues -- 0.23834 0.24256 0.26881 0.27568 0.29669 Alpha virt. eigenvalues -- 0.31073 0.31406 0.33255 0.34781 0.36961 Alpha virt. eigenvalues -- 0.40478 0.41721 0.43534 0.45666 0.49226 Alpha virt. eigenvalues -- 0.50551 0.52330 0.55544 0.59728 0.60216 Alpha virt. eigenvalues -- 0.62920 0.64475 0.67276 0.68757 0.70430 Alpha virt. eigenvalues -- 0.76726 0.78351 0.81853 0.85824 0.88503 Alpha virt. eigenvalues -- 0.93186 0.96813 1.02576 1.05278 1.08242 Alpha virt. eigenvalues -- 1.10844 1.17104 1.20340 1.23613 1.30010 Alpha virt. eigenvalues -- 1.31377 1.39275 1.45803 1.46740 1.50552 Alpha virt. eigenvalues -- 1.52093 1.59788 1.66888 1.68555 1.72083 Alpha virt. eigenvalues -- 1.75030 1.78056 1.80839 1.86975 1.88756 Alpha virt. eigenvalues -- 1.95108 2.04182 2.08014 2.10702 2.14994 Alpha virt. eigenvalues -- 2.17268 2.20112 2.24305 2.25354 2.26268 Alpha virt. eigenvalues -- 2.29784 2.32242 2.33571 2.37726 2.41558 Alpha virt. eigenvalues -- 2.46325 2.53053 2.62104 2.69536 2.71432 Alpha virt. eigenvalues -- 2.74266 2.78256 2.81275 2.96995 3.13760 Alpha virt. eigenvalues -- 3.21224 3.26436 3.29686 3.34808 3.38748 Alpha virt. eigenvalues -- 3.40957 3.47875 3.51304 3.52447 3.55449 Alpha virt. eigenvalues -- 3.73614 3.90215 4.18956 4.20635 4.39219 Alpha virt. eigenvalues -- 5.03699 5.40627 5.74934 6.87733 6.98830 Alpha virt. eigenvalues -- 7.02724 7.15463 7.31679 7.91507 17.32744 Alpha virt. eigenvalues -- 17.37022 17.55779 23.83855 23.93514 49.93801 Alpha virt. eigenvalues -- 189.07413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004884 0.086970 0.080785 -0.005834 -0.005595 -0.033925 2 C 0.086970 5.310230 0.037550 -0.006420 0.365408 0.419569 3 S 0.080785 0.037550 15.912901 0.274829 -0.041501 -0.043418 4 H -0.005834 -0.006420 0.274829 0.647629 -0.008252 0.005127 5 H -0.005595 0.365408 -0.041501 -0.008252 0.589181 -0.031336 6 H -0.033925 0.419569 -0.043418 0.005127 -0.031336 0.541245 7 O 0.182034 0.036730 -0.065220 -0.000350 0.003991 -0.006239 8 H -0.011652 -0.030559 0.036204 -0.001610 0.000639 -0.000681 9 H 0.386457 0.005504 -0.029551 0.003193 -0.005143 0.006427 10 H 0.430384 -0.058312 0.017762 -0.000078 -0.001663 -0.006206 7 8 9 10 1 C 0.182034 -0.011652 0.386457 0.430384 2 C 0.036730 -0.030559 0.005504 -0.058312 3 S -0.065220 0.036204 -0.029551 0.017762 4 H -0.000350 -0.001610 0.003193 -0.000078 5 H 0.003991 0.000639 -0.005143 -0.001663 6 H -0.006239 -0.000681 0.006427 -0.006206 7 O 8.076924 0.277665 -0.048195 -0.058554 8 H 0.277665 0.456982 -0.006093 0.009398 9 H -0.048195 -0.006093 0.633022 -0.048446 10 H -0.058554 0.009398 -0.048446 0.603419 Mulliken charges: 1 1 C -0.114506 2 C -0.166670 3 S -0.180340 4 H 0.091765 5 H 0.134271 6 H 0.149437 7 O -0.398786 8 H 0.269706 9 H 0.102827 10 H 0.112297 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100617 2 C 0.117038 3 S -0.088576 7 O -0.129080 APT charges: 1 1 C 0.431783 2 C 0.144259 3 S -0.138127 4 H 0.021095 5 H -0.035111 6 H -0.004415 7 O -0.607877 8 H 0.282143 9 H -0.064066 10 H -0.029684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338033 2 C 0.104734 3 S -0.117032 7 O -0.325735 Electronic spatial extent (au): = 441.3621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6634 Y= 1.5241 Z= 1.0917 Tot= 1.9886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6576 YY= -31.6851 ZZ= -31.3744 XY= 2.8466 XZ= -0.7194 YZ= -0.5383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4186 YY= 2.5540 ZZ= 2.8646 XY= 2.8466 XZ= -0.7194 YZ= -0.5383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7371 YYY= -2.9621 ZZZ= 0.7867 XYY= 2.4095 XXY= 4.5068 XXZ= 5.2144 XZZ= -1.4469 YZZ= -0.0512 YYZ= -0.2250 XYZ= -0.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5251 YYYY= -124.7725 ZZZZ= -64.4562 XXXY= 19.4286 XXXZ= -6.9554 YYYX= -7.2167 YYYZ= 1.7639 ZZZX= -3.2106 ZZZY= -1.2455 XXYY= -89.9148 XXZZ= -75.2632 YYZZ= -34.6666 XXYZ= -2.0128 YYXZ= -1.6038 ZZXY= 0.0864 N-N= 1.675458399234D+02 E-N=-1.644931214087D+03 KE= 5.521069059968D+02 Exact polarizability: 58.539 2.929 49.983 -0.846 -0.421 45.050 Approx polarizability: 77.536 5.620 72.528 -3.357 -0.456 69.394 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371225 -0.000784439 0.000379780 2 6 0.001642866 0.000686266 0.000070554 3 16 -0.000035022 0.000081644 -0.000274017 4 1 0.000089418 0.000080549 -0.000011597 5 1 -0.000482561 -0.000134509 -0.000030151 6 1 -0.000758222 -0.000265042 -0.000070831 7 8 0.000270487 -0.000048552 -0.000098841 8 1 -0.000132480 0.000176124 0.000112649 9 1 0.000128650 -0.000018012 0.000041147 10 1 -0.000351911 0.000225970 -0.000118692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642866 RMS 0.000425287 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5587633821 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000271 0.000013 -0.000016 Rot= 1.000000 0.000061 -0.000033 -0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315948258 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23709903D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.93D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.20D+00 5.80D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.20D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.69D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.56D-10 4.05D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.09D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.92D-16 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85777 -19.12761 -10.23013 -10.21508 -7.94412 Alpha occ. eigenvalues -- -5.90791 -5.90440 -5.89813 -1.03168 -0.80655 Alpha occ. eigenvalues -- -0.71155 -0.62218 -0.52140 -0.47732 -0.45479 Alpha occ. eigenvalues -- -0.43488 -0.39104 -0.35808 -0.33458 -0.28982 Alpha occ. eigenvalues -- -0.25848 Alpha virt. eigenvalues -- -0.01282 0.00237 0.01924 0.02297 0.03151 Alpha virt. eigenvalues -- 0.04902 0.06417 0.06539 0.07300 0.08558 Alpha virt. eigenvalues -- 0.09405 0.10645 0.12044 0.13105 0.15592 Alpha virt. eigenvalues -- 0.16745 0.17573 0.18880 0.21051 0.21996 Alpha virt. eigenvalues -- 0.23821 0.24228 0.26900 0.27546 0.29696 Alpha virt. eigenvalues -- 0.31087 0.31396 0.33257 0.34818 0.37011 Alpha virt. eigenvalues -- 0.40475 0.41709 0.43507 0.45700 0.49217 Alpha virt. eigenvalues -- 0.50526 0.52262 0.55513 0.59734 0.60196 Alpha virt. eigenvalues -- 0.62961 0.64372 0.67270 0.68756 0.70424 Alpha virt. eigenvalues -- 0.76722 0.78425 0.82181 0.85776 0.88469 Alpha virt. eigenvalues -- 0.92877 0.96828 1.02634 1.05326 1.08237 Alpha virt. eigenvalues -- 1.10918 1.17073 1.20282 1.23584 1.30045 Alpha virt. eigenvalues -- 1.31340 1.39284 1.45827 1.46777 1.50605 Alpha virt. eigenvalues -- 1.52063 1.59930 1.66851 1.68760 1.72152 Alpha virt. eigenvalues -- 1.74981 1.78039 1.80693 1.86972 1.88722 Alpha virt. eigenvalues -- 1.95176 2.04626 2.08258 2.10620 2.15061 Alpha virt. eigenvalues -- 2.17186 2.20278 2.24341 2.25247 2.26303 Alpha virt. eigenvalues -- 2.30037 2.32360 2.33628 2.37830 2.41630 Alpha virt. eigenvalues -- 2.46436 2.52937 2.62168 2.69588 2.71386 Alpha virt. eigenvalues -- 2.74250 2.78455 2.81274 2.97029 3.13611 Alpha virt. eigenvalues -- 3.21218 3.26101 3.29387 3.34738 3.38859 Alpha virt. eigenvalues -- 3.40678 3.47582 3.51349 3.52490 3.55455 Alpha virt. eigenvalues -- 3.73726 3.90313 4.18895 4.20488 4.39520 Alpha virt. eigenvalues -- 5.03694 5.40869 5.74828 6.87686 6.98924 Alpha virt. eigenvalues -- 7.02751 7.15302 7.31644 7.91413 17.32793 Alpha virt. eigenvalues -- 17.37080 17.55832 23.83895 23.93575 49.93783 Alpha virt. eigenvalues -- 189.07325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004693 0.086278 0.081086 -0.005880 -0.004667 -0.032253 2 C 0.086278 5.312119 0.037021 -0.006468 0.364904 0.419024 3 S 0.081086 0.037021 15.915942 0.274802 -0.042105 -0.044635 4 H -0.005880 -0.006468 0.274802 0.647981 -0.008313 0.005199 5 H -0.004667 0.364904 -0.042105 -0.008313 0.588338 -0.031122 6 H -0.032253 0.419024 -0.044635 0.005199 -0.031122 0.541001 7 O 0.181919 0.037190 -0.065720 -0.000316 0.003958 -0.006262 8 H -0.011451 -0.030710 0.036495 -0.001628 0.000647 -0.000685 9 H 0.387128 0.005513 -0.029709 0.003181 -0.005050 0.006312 10 H 0.429769 -0.058655 0.017824 -0.000082 -0.001711 -0.006253 7 8 9 10 1 C 0.181919 -0.011451 0.387128 0.429769 2 C 0.037190 -0.030710 0.005513 -0.058655 3 S -0.065720 0.036495 -0.029709 0.017824 4 H -0.000316 -0.001628 0.003181 -0.000082 5 H 0.003958 0.000647 -0.005050 -0.001711 6 H -0.006262 -0.000685 0.006312 -0.006253 7 O 8.076112 0.277204 -0.048171 -0.058263 8 H 0.277204 0.457165 -0.006089 0.009440 9 H -0.048171 -0.006089 0.632008 -0.048412 10 H -0.058263 0.009440 -0.048412 0.604076 Mulliken charges: 1 1 C -0.116620 2 C -0.166215 3 S -0.181002 4 H 0.091524 5 H 0.135121 6 H 0.149674 7 O -0.397652 8 H 0.269613 9 H 0.103290 10 H 0.112267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098937 2 C 0.118580 3 S -0.089478 7 O -0.128040 APT charges: 1 1 C 0.430155 2 C 0.146745 3 S -0.141884 4 H 0.020626 5 H -0.034401 6 H -0.004434 7 O -0.606350 8 H 0.282436 9 H -0.062878 10 H -0.030014 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337262 2 C 0.107910 3 S -0.121258 7 O -0.323914 Electronic spatial extent (au): = 441.2827 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6587 Y= 1.5355 Z= 1.0904 Tot= 1.9952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6827 YY= -31.7005 ZZ= -31.3625 XY= 2.8167 XZ= -0.6891 YZ= -0.5368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4342 YY= 2.5480 ZZ= 2.8861 XY= 2.8167 XZ= -0.6891 YZ= -0.5368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8051 YYY= -2.9018 ZZZ= 0.7809 XYY= 2.3880 XXY= 4.5177 XXZ= 5.2002 XZZ= -1.4256 YZZ= -0.0430 YYZ= -0.2148 XYZ= -0.4120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6360 YYYY= -124.8235 ZZZZ= -64.4159 XXXY= 19.3418 XXXZ= -6.9671 YYYX= -7.2162 YYYZ= 1.7606 ZZZX= -3.1494 ZZZY= -1.2241 XXYY= -89.9062 XXZZ= -75.2501 YYZZ= -34.6749 XXYZ= -2.0021 YYXZ= -1.5951 ZZXY= 0.0617 N-N= 1.675587633821D+02 E-N=-1.644958536577D+03 KE= 5.521094518826D+02 Exact polarizability: 58.584 2.934 49.993 -0.823 -0.431 45.037 Approx polarizability: 77.662 5.656 72.582 -3.312 -0.470 69.393 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377556 0.000786309 -0.000377730 2 6 -0.001645565 -0.000668568 -0.000095018 3 16 0.000032498 -0.000086582 0.000276413 4 1 -0.000088930 -0.000081354 0.000012515 5 1 0.000483876 0.000123799 0.000026877 6 1 0.000755581 0.000262316 0.000092853 7 8 -0.000272371 0.000046963 0.000099476 8 1 0.000136065 -0.000174517 -0.000112837 9 1 -0.000128084 0.000019363 -0.000042091 10 1 0.000349374 -0.000227728 0.000119542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645565 RMS 0.000425061 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5661938435 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000141 0.000146 0.000029 Rot= 1.000000 0.000102 0.000028 -0.000016 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315947137 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23636722D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.92D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.18D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.62D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.49D-10 3.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.07D-13 1.29D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.87D-16 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85804 -19.12783 -10.22998 -10.21495 -7.94439 Alpha occ. eigenvalues -- -5.90819 -5.90467 -5.89840 -1.03193 -0.80657 Alpha occ. eigenvalues -- -0.71154 -0.62201 -0.52162 -0.47733 -0.45432 Alpha occ. eigenvalues -- -0.43452 -0.39119 -0.35837 -0.33495 -0.28985 Alpha occ. eigenvalues -- -0.25860 Alpha virt. eigenvalues -- -0.01281 0.00233 0.01918 0.02302 0.03165 Alpha virt. eigenvalues -- 0.04908 0.06413 0.06536 0.07308 0.08571 Alpha virt. eigenvalues -- 0.09375 0.10643 0.12055 0.13102 0.15578 Alpha virt. eigenvalues -- 0.16731 0.17628 0.18901 0.21052 0.21928 Alpha virt. eigenvalues -- 0.23806 0.24245 0.26871 0.27550 0.29677 Alpha virt. eigenvalues -- 0.31082 0.31395 0.33245 0.34825 0.36969 Alpha virt. eigenvalues -- 0.40471 0.41716 0.43526 0.45644 0.49221 Alpha virt. eigenvalues -- 0.50557 0.52272 0.55554 0.59716 0.60168 Alpha virt. eigenvalues -- 0.62949 0.64417 0.67206 0.68734 0.70432 Alpha virt. eigenvalues -- 0.76727 0.78371 0.82040 0.85810 0.88465 Alpha virt. eigenvalues -- 0.93089 0.96809 1.02621 1.05300 1.08220 Alpha virt. eigenvalues -- 1.10852 1.17029 1.20306 1.23624 1.30051 Alpha virt. eigenvalues -- 1.31301 1.39280 1.45861 1.46757 1.50567 Alpha virt. eigenvalues -- 1.52032 1.59827 1.66819 1.68608 1.72115 Alpha virt. eigenvalues -- 1.75035 1.78045 1.80758 1.86981 1.88752 Alpha virt. eigenvalues -- 1.95197 2.04461 2.07919 2.10601 2.15099 Alpha virt. eigenvalues -- 2.17248 2.20208 2.24313 2.25277 2.26283 Alpha virt. eigenvalues -- 2.29916 2.32280 2.33592 2.37828 2.41534 Alpha virt. eigenvalues -- 2.46358 2.53107 2.62258 2.69534 2.71550 Alpha virt. eigenvalues -- 2.74228 2.78240 2.81309 2.96979 3.13731 Alpha virt. eigenvalues -- 3.21250 3.26237 3.29500 3.34696 3.38813 Alpha virt. eigenvalues -- 3.40954 3.47697 3.51315 3.52514 3.55534 Alpha virt. eigenvalues -- 3.73695 3.90274 4.18889 4.20626 4.39181 Alpha virt. eigenvalues -- 5.03652 5.41057 5.74735 6.87667 6.98939 Alpha virt. eigenvalues -- 7.02663 7.15256 7.31602 7.91464 17.32765 Alpha virt. eigenvalues -- 17.37045 17.55814 23.83872 23.93570 49.93751 Alpha virt. eigenvalues -- 189.07373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006024 0.087959 0.080031 -0.005891 -0.004937 -0.033751 2 C 0.087959 5.307937 0.039061 -0.006419 0.365541 0.419597 3 S 0.080031 0.039061 15.913746 0.274774 -0.042157 -0.043872 4 H -0.005891 -0.006419 0.274774 0.647810 -0.008285 0.005158 5 H -0.004937 0.365541 -0.042157 -0.008285 0.588535 -0.031162 6 H -0.033751 0.419597 -0.043872 0.005158 -0.031162 0.541162 7 O 0.181245 0.037474 -0.065871 -0.000310 0.003878 -0.006069 8 H -0.011088 -0.031075 0.036663 -0.001629 0.000661 -0.000704 9 H 0.386192 0.004634 -0.029376 0.003209 -0.005106 0.006447 10 H 0.430576 -0.058422 0.017675 -0.000078 -0.001707 -0.006279 7 8 9 10 1 C 0.181245 -0.011088 0.386192 0.430576 2 C 0.037474 -0.031075 0.004634 -0.058422 3 S -0.065871 0.036663 -0.029376 0.017675 4 H -0.000310 -0.001629 0.003209 -0.000078 5 H 0.003878 0.000661 -0.005106 -0.001707 6 H -0.006069 -0.000704 0.006447 -0.006279 7 O 8.076070 0.276867 -0.047310 -0.058831 8 H 0.276867 0.457410 -0.006180 0.009511 9 H -0.047310 -0.006180 0.632954 -0.048375 10 H -0.058831 0.009511 -0.048375 0.603816 Mulliken charges: 1 1 C -0.116360 2 C -0.166287 3 S -0.180674 4 H 0.091662 5 H 0.134738 6 H 0.149472 7 O -0.397142 8 H 0.269564 9 H 0.102912 10 H 0.112114 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098666 2 C 0.117924 3 S -0.089013 7 O -0.127578 APT charges: 1 1 C 0.430982 2 C 0.145164 3 S -0.140224 4 H 0.020877 5 H -0.034576 6 H -0.004623 7 O -0.606063 8 H 0.282397 9 H -0.064047 10 H -0.029888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337048 2 C 0.105965 3 S -0.119347 7 O -0.323666 Electronic spatial extent (au): = 441.2783 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6643 Y= 1.5325 Z= 1.0917 Tot= 1.9954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6653 YY= -31.7123 ZZ= -31.3738 XY= 2.8301 XZ= -0.7189 YZ= -0.5344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4149 YY= 2.5381 ZZ= 2.8767 XY= 2.8301 XZ= -0.7189 YZ= -0.5344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7857 YYY= -2.8986 ZZZ= 0.7753 XYY= 2.3690 XXY= 4.5033 XXZ= 5.1770 XZZ= -1.4387 YZZ= -0.0474 YYZ= -0.2047 XYZ= -0.4205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.4560 YYYY= -124.8480 ZZZZ= -64.4584 XXXY= 19.3266 XXXZ= -6.9933 YYYX= -7.1868 YYYZ= 1.7414 ZZZX= -3.1923 ZZZY= -1.2217 XXYY= -89.9237 XXZZ= -75.2680 YYZZ= -34.6612 XXYZ= -2.0167 YYXZ= -1.5893 ZZXY= 0.0821 N-N= 1.675661938435D+02 E-N=-1.644969366107D+03 KE= 5.521088772400D+02 Exact polarizability: 58.593 2.924 49.962 -0.856 -0.415 45.047 Approx polarizability: 77.679 5.611 72.518 -3.383 -0.438 69.408 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292188 0.001435761 -0.000058916 2 6 0.000305934 -0.000336489 -0.000413898 3 16 0.000010364 -0.000061701 -0.000049263 4 1 0.000008355 0.000007889 -0.000005449 5 1 0.000171073 0.000022219 -0.000037147 6 1 -0.000326938 0.000111802 -0.000056581 7 8 -0.000889928 -0.000151345 0.000711290 8 1 0.000345955 -0.000474072 -0.000258640 9 1 0.000650683 -0.000708902 -0.000002200 10 1 0.000016689 0.000154838 0.000170804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435761 RMS 0.000424269 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5383789902 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000141 -0.000146 -0.000029 Rot= 1.000000 -0.000101 -0.000028 0.000016 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315947154 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23670324D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.14D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.19D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.67D-07 1.53D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.56D-10 4.11D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.08D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.83D-16 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85789 -19.12703 -10.23005 -10.21505 -7.94424 Alpha occ. eigenvalues -- -5.90804 -5.90452 -5.89825 -1.03093 -0.80652 Alpha occ. eigenvalues -- -0.71162 -0.62239 -0.52093 -0.47698 -0.45473 Alpha occ. eigenvalues -- -0.43504 -0.39118 -0.35742 -0.33461 -0.28941 Alpha occ. eigenvalues -- -0.25845 Alpha virt. eigenvalues -- -0.01274 0.00236 0.01923 0.02296 0.03145 Alpha virt. eigenvalues -- 0.04912 0.06417 0.06541 0.07298 0.08569 Alpha virt. eigenvalues -- 0.09408 0.10641 0.12052 0.13104 0.15567 Alpha virt. eigenvalues -- 0.16749 0.17566 0.18862 0.21046 0.21979 Alpha virt. eigenvalues -- 0.23849 0.24240 0.26910 0.27565 0.29689 Alpha virt. eigenvalues -- 0.31078 0.31408 0.33267 0.34774 0.37004 Alpha virt. eigenvalues -- 0.40481 0.41713 0.43515 0.45721 0.49224 Alpha virt. eigenvalues -- 0.50521 0.52320 0.55503 0.59742 0.60247 Alpha virt. eigenvalues -- 0.62933 0.64427 0.67340 0.68781 0.70422 Alpha virt. eigenvalues -- 0.76726 0.78401 0.81995 0.85793 0.88507 Alpha virt. eigenvalues -- 0.92974 0.96832 1.02590 1.05305 1.08257 Alpha virt. eigenvalues -- 1.10908 1.17150 1.20316 1.23573 1.30010 Alpha virt. eigenvalues -- 1.31408 1.39273 1.45773 1.46763 1.50589 Alpha virt. eigenvalues -- 1.52126 1.59890 1.66913 1.68718 1.72117 Alpha virt. eigenvalues -- 1.74976 1.78047 1.80775 1.86971 1.88726 Alpha virt. eigenvalues -- 1.95088 2.04363 2.08347 2.10717 2.14952 Alpha virt. eigenvalues -- 2.17209 2.20189 2.24335 2.25324 2.26288 Alpha virt. eigenvalues -- 2.29906 2.32323 2.33607 2.37730 2.41652 Alpha virt. eigenvalues -- 2.46410 2.52874 2.62014 2.69584 2.71284 Alpha virt. eigenvalues -- 2.74283 2.78477 2.81233 2.97038 3.13632 Alpha virt. eigenvalues -- 3.21197 3.26297 3.29579 3.34850 3.38806 Alpha virt. eigenvalues -- 3.40661 3.47759 3.51332 3.52428 3.55374 Alpha virt. eigenvalues -- 3.73643 3.90251 4.18963 4.20501 4.39558 Alpha virt. eigenvalues -- 5.03743 5.40439 5.75023 6.87752 6.98811 Alpha virt. eigenvalues -- 7.02811 7.15512 7.31720 7.91455 17.32772 Alpha virt. eigenvalues -- 17.37058 17.55798 23.83882 23.93518 49.93831 Alpha virt. eigenvalues -- 189.07363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003545 0.085342 0.081817 -0.005821 -0.005332 -0.032425 2 C 0.085342 5.314348 0.035505 -0.006471 0.364778 0.419011 3 S 0.081817 0.035505 15.915108 0.274861 -0.041448 -0.044180 4 H -0.005821 -0.006471 0.274861 0.647797 -0.008279 0.005168 5 H -0.005332 0.364778 -0.041448 -0.008279 0.588987 -0.031295 6 H -0.032425 0.419011 -0.044180 0.005168 -0.031295 0.541074 7 O 0.182683 0.036440 -0.065058 -0.000356 0.004071 -0.006433 8 H -0.012014 -0.030192 0.036035 -0.001609 0.000625 -0.000662 9 H 0.387399 0.006375 -0.029884 0.003165 -0.005087 0.006291 10 H 0.429569 -0.058538 0.017912 -0.000082 -0.001667 -0.006180 7 8 9 10 1 C 0.182683 -0.012014 0.387399 0.429569 2 C 0.036440 -0.030192 0.006375 -0.058538 3 S -0.065058 0.036035 -0.029884 0.017912 4 H -0.000356 -0.001609 0.003165 -0.000082 5 H 0.004071 0.000625 -0.005087 -0.001667 6 H -0.006433 -0.000662 0.006291 -0.006180 7 O 8.076995 0.277996 -0.049076 -0.057980 8 H 0.277996 0.456736 -0.006000 0.009327 9 H -0.049076 -0.006000 0.632092 -0.048485 10 H -0.057980 0.009327 -0.048485 0.603683 Mulliken charges: 1 1 C -0.114763 2 C -0.166599 3 S -0.180667 4 H 0.091627 5 H 0.134646 6 H 0.149631 7 O -0.399283 8 H 0.269758 9 H 0.103209 10 H 0.112441 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100888 2 C 0.117678 3 S -0.089041 7 O -0.129525 APT charges: 1 1 C 0.430959 2 C 0.145856 3 S -0.139786 4 H 0.020847 5 H -0.034941 6 H -0.004242 7 O -0.608184 8 H 0.282194 9 H -0.062887 10 H -0.029816 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338256 2 C 0.106673 3 S -0.118939 7 O -0.325989 Electronic spatial extent (au): = 441.3664 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6578 Y= 1.5271 Z= 1.0903 Tot= 1.9883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6750 YY= -31.6730 ZZ= -31.3632 XY= 2.8331 XZ= -0.6897 YZ= -0.5408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4379 YY= 2.5641 ZZ= 2.8739 XY= 2.8331 XZ= -0.6897 YZ= -0.5408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7564 YYY= -2.9649 ZZZ= 0.7910 XYY= 2.4284 XXY= 4.5208 XXZ= 5.2374 XZZ= -1.4342 YZZ= -0.0467 YYZ= -0.2353 XYZ= -0.4064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7046 YYYY= -124.7459 ZZZZ= -64.4147 XXXY= 19.4437 XXXZ= -6.9297 YYYX= -7.2464 YYYZ= 1.7830 ZZZX= -3.1688 ZZZY= -1.2489 XXYY= -89.8970 XXZZ= -75.2457 YYZZ= -34.6800 XXYZ= -1.9984 YYXZ= -1.6097 ZZXY= 0.0656 N-N= 1.675383789902D+02 E-N=-1.644920341889D+03 KE= 5.521074817040D+02 Exact polarizability: 58.529 2.939 50.013 -0.814 -0.437 45.040 Approx polarizability: 77.518 5.663 72.592 -3.286 -0.487 69.379 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294043 -0.001426755 0.000084262 2 6 -0.000309096 0.000336433 0.000408696 3 16 -0.000009576 0.000060295 0.000049656 4 1 -0.000007615 -0.000008576 0.000006298 5 1 -0.000172000 -0.000022806 0.000036435 6 1 0.000325470 -0.000112802 0.000058671 7 8 0.000875261 0.000133611 -0.000710986 8 1 -0.000330430 0.000482173 0.000254634 9 1 -0.000647810 0.000711559 -0.000016143 10 1 -0.000018249 -0.000153133 -0.000171523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426755 RMS 0.000421909 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5366468289 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000098 0.000100 -0.000054 Rot= 1.000000 0.000008 0.000015 -0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315946260 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23657928D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.63D-07 1.52D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.53D-10 4.12D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.10D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.85D-16 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85782 -19.12760 -10.23021 -10.21484 -7.94416 Alpha occ. eigenvalues -- -5.90796 -5.90444 -5.89817 -1.03157 -0.80636 Alpha occ. eigenvalues -- -0.71161 -0.62219 -0.52153 -0.47696 -0.45491 Alpha occ. eigenvalues -- -0.43471 -0.39104 -0.35769 -0.33454 -0.28974 Alpha occ. eigenvalues -- -0.25835 Alpha virt. eigenvalues -- -0.01272 0.00241 0.01925 0.02293 0.03155 Alpha virt. eigenvalues -- 0.04914 0.06417 0.06541 0.07306 0.08581 Alpha virt. eigenvalues -- 0.09388 0.10645 0.12061 0.13099 0.15569 Alpha virt. eigenvalues -- 0.16769 0.17603 0.18847 0.21076 0.21935 Alpha virt. eigenvalues -- 0.23834 0.24228 0.26897 0.27537 0.29693 Alpha virt. eigenvalues -- 0.31081 0.31412 0.33264 0.34781 0.36990 Alpha virt. eigenvalues -- 0.40472 0.41724 0.43516 0.45683 0.49256 Alpha virt. eigenvalues -- 0.50533 0.52296 0.55447 0.59711 0.60239 Alpha virt. eigenvalues -- 0.62964 0.64438 0.67284 0.68773 0.70441 Alpha virt. eigenvalues -- 0.76744 0.78419 0.82020 0.85703 0.88491 Alpha virt. eigenvalues -- 0.93085 0.96792 1.02584 1.05317 1.08253 Alpha virt. eigenvalues -- 1.10884 1.17064 1.20260 1.23648 1.30048 Alpha virt. eigenvalues -- 1.31392 1.39253 1.45713 1.46753 1.50565 Alpha virt. eigenvalues -- 1.52044 1.59882 1.66809 1.68615 1.72086 Alpha virt. eigenvalues -- 1.74937 1.77938 1.80780 1.86984 1.88730 Alpha virt. eigenvalues -- 1.95069 2.04369 2.08148 2.10668 2.15031 Alpha virt. eigenvalues -- 2.17261 2.20146 2.24331 2.25375 2.26322 Alpha virt. eigenvalues -- 2.29882 2.32324 2.33582 2.37848 2.41448 Alpha virt. eigenvalues -- 2.46457 2.52835 2.62080 2.69741 2.71372 Alpha virt. eigenvalues -- 2.74370 2.78273 2.81228 2.97061 3.13677 Alpha virt. eigenvalues -- 3.21285 3.26204 3.29485 3.34787 3.38858 Alpha virt. eigenvalues -- 3.40826 3.47669 3.51337 3.52387 3.55477 Alpha virt. eigenvalues -- 3.73623 3.90212 4.18880 4.20524 4.39112 Alpha virt. eigenvalues -- 5.03681 5.40557 5.75207 6.87715 6.98806 Alpha virt. eigenvalues -- 7.02704 7.15472 7.31618 7.91452 17.32783 Alpha virt. eigenvalues -- 17.37063 17.55816 23.83844 23.93506 49.93765 Alpha virt. eigenvalues -- 189.07356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003388 0.088356 0.079974 -0.005742 -0.005237 -0.033028 2 C 0.088356 5.309905 0.037897 -0.006545 0.365227 0.419264 3 S 0.079974 0.037897 15.914614 0.274745 -0.041638 -0.044015 4 H -0.005742 -0.006545 0.274745 0.647974 -0.008279 0.005165 5 H -0.005237 0.365227 -0.041638 -0.008279 0.588748 -0.031325 6 H -0.033028 0.419264 -0.044015 0.005165 -0.031325 0.541301 7 O 0.183125 0.035970 -0.065232 -0.000350 0.004025 -0.006278 8 H -0.011562 -0.030337 0.036243 -0.001608 0.000634 -0.000679 9 H 0.387209 0.004769 -0.029564 0.003211 -0.005096 0.006410 10 H 0.429727 -0.058740 0.017841 -0.000082 -0.001673 -0.006269 7 8 9 10 1 C 0.183125 -0.011562 0.387209 0.429727 2 C 0.035970 -0.030337 0.004769 -0.058740 3 S -0.065232 0.036243 -0.029564 0.017841 4 H -0.000350 -0.001608 0.003211 -0.000082 5 H 0.004025 0.000634 -0.005096 -0.001673 6 H -0.006278 -0.000679 0.006410 -0.006269 7 O 8.074729 0.277809 -0.048091 -0.057652 8 H 0.277809 0.456307 -0.006031 0.009301 9 H -0.048091 -0.006031 0.632720 -0.048466 10 H -0.057652 0.009301 -0.048466 0.603549 Mulliken charges: 1 1 C -0.116209 2 C -0.165765 3 S -0.180865 4 H 0.091512 5 H 0.134613 6 H 0.149453 7 O -0.398056 8 H 0.269924 9 H 0.102931 10 H 0.112464 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099185 2 C 0.118301 3 S -0.089354 7 O -0.128133 APT charges: 1 1 C 0.432411 2 C 0.145511 3 S -0.140141 4 H 0.020775 5 H -0.035078 6 H -0.004794 7 O -0.607997 8 H 0.282945 9 H -0.063746 10 H -0.029885 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338780 2 C 0.105638 3 S -0.119366 7 O -0.325052 Electronic spatial extent (au): = 441.3613 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6522 Y= 1.5228 Z= 1.0882 Tot= 1.9820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6832 YY= -31.6592 ZZ= -31.3766 XY= 2.8210 XZ= -0.7118 YZ= -0.5307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4435 YY= 2.5805 ZZ= 2.8631 XY= 2.8210 XZ= -0.7118 YZ= -0.5307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7604 YYY= -2.9805 ZZZ= 0.7845 XYY= 2.4591 XXY= 4.4980 XXZ= 5.1995 XZZ= -1.4384 YZZ= -0.0534 YYZ= -0.2317 XYZ= -0.4075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7651 YYYY= -124.7645 ZZZZ= -64.4662 XXXY= 19.3461 XXXZ= -6.9664 YYYX= -7.2599 YYYZ= 1.7691 ZZZX= -3.1990 ZZZY= -1.2305 XXYY= -89.8566 XXZZ= -75.2788 YYZZ= -34.6889 XXYZ= -2.0076 YYXZ= -1.6063 ZZXY= 0.0688 N-N= 1.675366468289D+02 E-N=-1.644913167928D+03 KE= 5.521058423567D+02 Exact polarizability: 58.534 2.935 50.029 -0.836 -0.426 45.050 Approx polarizability: 77.537 5.642 72.613 -3.335 -0.464 69.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001922474 0.000508713 0.000059301 2 6 0.000126138 -0.000173266 -0.000174683 3 16 0.000013315 0.000039827 -0.000056481 4 1 0.000009391 0.000003589 -0.000001528 5 1 0.000091104 -0.000057383 0.000137929 6 1 -0.000082893 -0.000108671 -0.000021172 7 8 0.001140340 0.000281094 -0.000176744 8 1 -0.000351415 0.000541037 0.000270260 9 1 0.000450449 -0.000283399 0.000037420 10 1 0.000526043 -0.000751542 -0.000074303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922474 RMS 0.000487204 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5679324304 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000098 -0.000100 0.000054 Rot= 1.000000 -0.000008 -0.000015 0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315946216 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23649055D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.92D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.12D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.65D-07 1.54D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.52D-10 3.97D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.04D-13 1.24D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.84D-16 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85812 -19.12726 -10.22982 -10.21516 -7.94447 Alpha occ. eigenvalues -- -5.90827 -5.90475 -5.89848 -1.03129 -0.80672 Alpha occ. eigenvalues -- -0.71155 -0.62221 -0.52102 -0.47736 -0.45415 Alpha occ. eigenvalues -- -0.43482 -0.39133 -0.35810 -0.33504 -0.28951 Alpha occ. eigenvalues -- -0.25870 Alpha virt. eigenvalues -- -0.01283 0.00228 0.01916 0.02305 0.03155 Alpha virt. eigenvalues -- 0.04906 0.06413 0.06535 0.07300 0.08559 Alpha virt. eigenvalues -- 0.09395 0.10640 0.12046 0.13108 0.15575 Alpha virt. eigenvalues -- 0.16713 0.17589 0.18917 0.21020 0.21971 Alpha virt. eigenvalues -- 0.23818 0.24261 0.26883 0.27579 0.29673 Alpha virt. eigenvalues -- 0.31079 0.31390 0.33248 0.34818 0.36983 Alpha virt. eigenvalues -- 0.40480 0.41705 0.43524 0.45682 0.49188 Alpha virt. eigenvalues -- 0.50545 0.52296 0.55609 0.59750 0.60174 Alpha virt. eigenvalues -- 0.62918 0.64409 0.67263 0.68741 0.70413 Alpha virt. eigenvalues -- 0.76707 0.78356 0.82015 0.85897 0.88480 Alpha virt. eigenvalues -- 0.92982 0.96849 1.02625 1.05290 1.08224 Alpha virt. eigenvalues -- 1.10876 1.17115 1.20361 1.23550 1.30013 Alpha virt. eigenvalues -- 1.31318 1.39304 1.45919 1.46768 1.50591 Alpha virt. eigenvalues -- 1.52113 1.59835 1.66929 1.68693 1.72145 Alpha virt. eigenvalues -- 1.75077 1.78150 1.80756 1.86968 1.88755 Alpha virt. eigenvalues -- 1.95220 2.04453 2.08124 2.10652 2.15024 Alpha virt. eigenvalues -- 2.17192 2.20240 2.24317 2.25224 2.26250 Alpha virt. eigenvalues -- 2.29942 2.32279 2.33615 2.37712 2.41740 Alpha virt. eigenvalues -- 2.46305 2.53146 2.62179 2.69393 2.71446 Alpha virt. eigenvalues -- 2.74149 2.78447 2.81312 2.96965 3.13697 Alpha virt. eigenvalues -- 3.21152 3.26334 3.29593 3.34754 3.38748 Alpha virt. eigenvalues -- 3.40808 3.47788 3.51319 3.52548 3.55427 Alpha virt. eigenvalues -- 3.73716 3.90318 4.18984 4.20589 4.39624 Alpha virt. eigenvalues -- 5.03713 5.40935 5.74558 6.87704 6.98947 Alpha virt. eigenvalues -- 7.02772 7.15291 7.31703 7.91466 17.32754 Alpha virt. eigenvalues -- 17.37040 17.55796 23.83912 23.93580 49.93817 Alpha virt. eigenvalues -- 189.07380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006212 0.084906 0.081900 -0.005970 -0.005027 -0.033151 2 C 0.084906 5.312407 0.036664 -0.006347 0.365093 0.419345 3 S 0.081900 0.036664 15.914229 0.274892 -0.041971 -0.044033 4 H -0.005970 -0.006347 0.274892 0.647634 -0.008285 0.005161 5 H -0.005027 0.365093 -0.041971 -0.008285 0.588773 -0.031133 6 H -0.033151 0.419345 -0.044033 0.005161 -0.031133 0.540935 7 O 0.180812 0.037958 -0.065707 -0.000316 0.003923 -0.006223 8 H -0.011545 -0.030936 0.036459 -0.001630 0.000652 -0.000687 9 H 0.386377 0.006246 -0.029694 0.003163 -0.005097 0.006328 10 H 0.430424 -0.058224 0.017745 -0.000078 -0.001701 -0.006190 7 8 9 10 1 C 0.180812 -0.011545 0.386377 0.430424 2 C 0.037958 -0.030936 0.006246 -0.058224 3 S -0.065707 0.036459 -0.029694 0.017745 4 H -0.000316 -0.001630 0.003163 -0.000078 5 H 0.003923 0.000652 -0.005097 -0.001701 6 H -0.006223 -0.000687 0.006328 -0.006190 7 O 8.078315 0.277060 -0.048278 -0.059174 8 H 0.277060 0.457837 -0.006152 0.009537 9 H -0.048278 -0.006152 0.632308 -0.048392 10 H -0.059174 0.009537 -0.048392 0.603944 Mulliken charges: 1 1 C -0.114938 2 C -0.167111 3 S -0.180484 4 H 0.091777 5 H 0.134772 6 H 0.149649 7 O -0.398371 8 H 0.269406 9 H 0.103192 10 H 0.112108 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100362 2 C 0.117311 3 S -0.088707 7 O -0.128966 APT charges: 1 1 C 0.429515 2 C 0.145521 3 S -0.139880 4 H 0.020949 5 H -0.034437 6 H -0.004073 7 O -0.606248 8 H 0.281650 9 H -0.063191 10 H -0.029806 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.336518 2 C 0.107011 3 S -0.118931 7 O -0.324598 Electronic spatial extent (au): = 441.2835 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6700 Y= 1.5368 Z= 1.0938 Tot= 2.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6573 YY= -31.7262 ZZ= -31.3602 XY= 2.8420 XZ= -0.6968 YZ= -0.5444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4094 YY= 2.5217 ZZ= 2.8877 XY= 2.8420 XZ= -0.6968 YZ= -0.5444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7814 YYY= -2.8831 ZZZ= 0.7823 XYY= 2.3381 XXY= 4.5257 XXZ= 5.2150 XZZ= -1.4344 YZZ= -0.0407 YYZ= -0.2083 XYZ= -0.4193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.3970 YYYY= -124.8293 ZZZZ= -64.4053 XXXY= 19.4225 XXXZ= -6.9565 YYYX= -7.1740 YYYZ= 1.7553 ZZZX= -3.1614 ZZZY= -1.2398 XXYY= -89.9651 XXZZ= -75.2349 YYZZ= -34.6523 XXYZ= -2.0073 YYXZ= -1.5927 ZZXY= 0.0791 N-N= 1.675679324304D+02 E-N=-1.644976550079D+03 KE= 5.521105063253D+02 Exact polarizability: 58.589 2.928 49.946 -0.833 -0.426 45.037 Approx polarizability: 77.662 5.633 72.497 -3.334 -0.461 69.385 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001940444 -0.000489938 -0.000049962 2 6 -0.000130011 0.000174858 0.000172573 3 16 -0.000013290 -0.000041649 0.000057034 4 1 -0.000008714 -0.000004203 0.000002224 5 1 -0.000092341 0.000056684 -0.000138658 6 1 0.000082007 0.000107587 0.000021134 7 8 -0.001156667 -0.000298898 0.000176847 8 1 0.000368082 -0.000532762 -0.000272608 9 1 -0.000450292 0.000284367 -0.000045895 10 1 -0.000539217 0.000743955 0.000077311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940444 RMS 0.000490855 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5574414165 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000062 0.000191 -0.000128 Rot= 1.000000 0.000037 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315945481 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23673247D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.00D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.16D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.49D-07 1.51D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.89D-13 1.23D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.63D-16 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85806 -19.12743 -10.23002 -10.21492 -7.94440 Alpha occ. eigenvalues -- -5.90820 -5.90468 -5.89841 -1.03149 -0.80655 Alpha occ. eigenvalues -- -0.71163 -0.62236 -0.52126 -0.47708 -0.45443 Alpha occ. eigenvalues -- -0.43458 -0.39134 -0.35782 -0.33487 -0.28965 Alpha occ. eigenvalues -- -0.25864 Alpha virt. eigenvalues -- -0.01276 0.00233 0.01914 0.02306 0.03151 Alpha virt. eigenvalues -- 0.04914 0.06416 0.06540 0.07313 0.08570 Alpha virt. eigenvalues -- 0.09404 0.10633 0.12062 0.13097 0.15528 Alpha virt. eigenvalues -- 0.16732 0.17583 0.18894 0.21076 0.21975 Alpha virt. eigenvalues -- 0.23832 0.24271 0.26900 0.27536 0.29659 Alpha virt. eigenvalues -- 0.31099 0.31408 0.33271 0.34794 0.36993 Alpha virt. eigenvalues -- 0.40468 0.41716 0.43515 0.45775 0.49211 Alpha virt. eigenvalues -- 0.50542 0.52247 0.55545 0.59698 0.60210 Alpha virt. eigenvalues -- 0.62927 0.64417 0.67222 0.68820 0.70439 Alpha virt. eigenvalues -- 0.76709 0.78376 0.82010 0.85795 0.88483 Alpha virt. eigenvalues -- 0.92923 0.96817 1.02571 1.05323 1.08175 Alpha virt. eigenvalues -- 1.10943 1.17133 1.20332 1.23633 1.30008 Alpha virt. eigenvalues -- 1.31355 1.39311 1.45834 1.46805 1.50599 Alpha virt. eigenvalues -- 1.52092 1.59974 1.66916 1.68707 1.72136 Alpha virt. eigenvalues -- 1.75023 1.78157 1.80743 1.87003 1.88743 Alpha virt. eigenvalues -- 1.95226 2.04337 2.07978 2.10648 2.14911 Alpha virt. eigenvalues -- 2.17174 2.20179 2.24289 2.25547 2.26351 Alpha virt. eigenvalues -- 2.29926 2.32284 2.33708 2.37775 2.41585 Alpha virt. eigenvalues -- 2.46393 2.52935 2.62158 2.69564 2.71444 Alpha virt. eigenvalues -- 2.74287 2.78372 2.81143 2.96997 3.13840 Alpha virt. eigenvalues -- 3.21492 3.26269 3.29385 3.34737 3.38653 Alpha virt. eigenvalues -- 3.40811 3.47762 3.51331 3.52488 3.55489 Alpha virt. eigenvalues -- 3.73561 3.90246 4.18775 4.20544 4.39704 Alpha virt. eigenvalues -- 5.03693 5.40823 5.74844 6.87699 6.98895 Alpha virt. eigenvalues -- 7.02740 7.15361 7.31661 7.91464 17.32767 Alpha virt. eigenvalues -- 17.37024 17.55790 23.83953 23.93619 49.93794 Alpha virt. eigenvalues -- 189.07377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004758 0.085398 0.081812 -0.005800 -0.004605 -0.032656 2 C 0.085398 5.312661 0.037170 -0.006740 0.364579 0.419109 3 S 0.081812 0.037170 15.913055 0.274941 -0.041407 -0.043720 4 H -0.005800 -0.006740 0.274941 0.647792 -0.008261 0.005158 5 H -0.004605 0.364579 -0.041407 -0.008261 0.589034 -0.031931 6 H -0.032656 0.419109 -0.043720 0.005158 -0.031931 0.541507 7 O 0.181995 0.037193 -0.065510 -0.000337 0.003975 -0.006362 8 H -0.011522 -0.030717 0.036356 -0.001621 0.000644 -0.000666 9 H 0.387032 0.005229 -0.029600 0.003187 -0.005125 0.006363 10 H 0.430111 -0.058519 0.017778 -0.000078 -0.001661 -0.006192 7 8 9 10 1 C 0.181995 -0.011522 0.387032 0.430111 2 C 0.037193 -0.030717 0.005229 -0.058519 3 S -0.065510 0.036356 -0.029600 0.017778 4 H -0.000337 -0.001621 0.003187 -0.000078 5 H 0.003975 0.000644 -0.005125 -0.001661 6 H -0.006362 -0.000666 0.006363 -0.006192 7 O 8.076416 0.277285 -0.048271 -0.058525 8 H 0.277285 0.457312 -0.006075 0.009451 9 H -0.048271 -0.006075 0.632532 -0.048344 10 H -0.058525 0.009451 -0.048344 0.603888 Mulliken charges: 1 1 C -0.116523 2 C -0.165364 3 S -0.180875 4 H 0.091759 5 H 0.134757 6 H 0.149389 7 O -0.397858 8 H 0.269552 9 H 0.103072 10 H 0.112091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098640 2 C 0.118783 3 S -0.089116 7 O -0.128307 APT charges: 1 1 C 0.430938 2 C 0.145360 3 S -0.139372 4 H 0.020912 5 H -0.035228 6 H -0.004954 7 O -0.606830 8 H 0.282270 9 H -0.063353 10 H -0.029743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337841 2 C 0.105179 3 S -0.118460 7 O -0.324560 Electronic spatial extent (au): = 441.3283 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6645 Y= 1.5330 Z= 1.0890 Tot= 1.9944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6606 YY= -31.6847 ZZ= -31.3738 XY= 2.8326 XZ= -0.6994 YZ= -0.5597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4209 YY= 2.5550 ZZ= 2.8659 XY= 2.8326 XZ= -0.6994 YZ= -0.5597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7678 YYY= -2.9049 ZZZ= 0.8043 XYY= 2.3859 XXY= 4.5076 XXZ= 5.2047 XZZ= -1.4395 YZZ= -0.0428 YYZ= -0.2645 XYZ= -0.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.4839 YYYY= -124.7880 ZZZZ= -64.4320 XXXY= 19.3921 XXXZ= -6.9723 YYYX= -7.2125 YYYZ= 1.7011 ZZZX= -3.1752 ZZZY= -1.2157 XXYY= -89.9159 XXZZ= -75.2447 YYZZ= -34.6500 XXYZ= -2.0005 YYXZ= -1.5844 ZZXY= 0.0757 N-N= 1.675574414165D+02 E-N=-1.644954493911D+03 KE= 5.521087322712D+02 Exact polarizability: 58.533 2.918 49.996 -0.835 -0.454 45.037 Approx polarizability: 77.562 5.611 72.565 -3.332 -0.513 69.376 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277983 0.000235794 -0.000035143 2 6 -0.000576574 0.001101464 -0.000866282 3 16 0.000080765 0.000100701 -0.000083362 4 1 0.000004656 0.000021095 -0.000005227 5 1 0.000072345 -0.000312497 0.000976735 6 1 0.000247193 -0.000982745 -0.000082515 7 8 -0.000211945 -0.000115565 0.000098673 8 1 0.000081693 -0.000122596 -0.000070688 9 1 0.000050837 -0.000038034 -0.000001792 10 1 -0.000026952 0.000112383 0.000069601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101464 RMS 0.000394202 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5470942970 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000062 -0.000191 0.000128 Rot= 1.000000 -0.000037 -0.000000 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315945523 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23629785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.02D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.14D-04 3.22D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.83D-07 1.55D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.81D-10 4.19D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.29D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.10D-16 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85788 -19.12742 -10.23001 -10.21509 -7.94423 Alpha occ. eigenvalues -- -5.90803 -5.90451 -5.89824 -1.03137 -0.80653 Alpha occ. eigenvalues -- -0.71153 -0.62204 -0.52130 -0.47724 -0.45462 Alpha occ. eigenvalues -- -0.43497 -0.39102 -0.35795 -0.33471 -0.28961 Alpha occ. eigenvalues -- -0.25841 Alpha virt. eigenvalues -- -0.01278 0.00236 0.01927 0.02292 0.03159 Alpha virt. eigenvalues -- 0.04906 0.06414 0.06537 0.07293 0.08570 Alpha virt. eigenvalues -- 0.09379 0.10651 0.12045 0.13109 0.15617 Alpha virt. eigenvalues -- 0.16751 0.17611 0.18870 0.21020 0.21931 Alpha virt. eigenvalues -- 0.23823 0.24214 0.26878 0.27577 0.29708 Alpha virt. eigenvalues -- 0.31059 0.31398 0.33241 0.34805 0.36979 Alpha virt. eigenvalues -- 0.40484 0.41714 0.43524 0.45595 0.49233 Alpha virt. eigenvalues -- 0.50535 0.52346 0.55512 0.59766 0.60203 Alpha virt. eigenvalues -- 0.62955 0.64430 0.67324 0.68690 0.70416 Alpha virt. eigenvalues -- 0.76742 0.78400 0.82025 0.85807 0.88488 Alpha virt. eigenvalues -- 0.93143 0.96823 1.02641 1.05279 1.08303 Alpha virt. eigenvalues -- 1.10811 1.17042 1.20290 1.23566 1.30052 Alpha virt. eigenvalues -- 1.31353 1.39253 1.45797 1.46714 1.50556 Alpha virt. eigenvalues -- 1.52064 1.59756 1.66825 1.68615 1.72096 Alpha virt. eigenvalues -- 1.74991 1.77924 1.80798 1.86949 1.88732 Alpha virt. eigenvalues -- 1.95062 2.04478 2.08301 2.10671 2.15135 Alpha virt. eigenvalues -- 2.17279 2.20203 2.24355 2.24973 2.26290 Alpha virt. eigenvalues -- 2.29897 2.32324 2.33490 2.37786 2.41595 Alpha virt. eigenvalues -- 2.46379 2.53060 2.62116 2.69565 2.71373 Alpha virt. eigenvalues -- 2.74233 2.78337 2.81405 2.97029 3.13526 Alpha virt. eigenvalues -- 3.20968 3.26264 3.29687 3.34808 3.38958 Alpha virt. eigenvalues -- 3.40816 3.47692 3.51322 3.52448 3.55412 Alpha virt. eigenvalues -- 3.73781 3.90283 4.19052 4.20586 4.39041 Alpha virt. eigenvalues -- 5.03700 5.40674 5.74918 6.87721 6.98859 Alpha virt. eigenvalues -- 7.02735 7.15403 7.31662 7.91457 17.32770 Alpha virt. eigenvalues -- 17.37079 17.55823 23.83798 23.93476 49.93790 Alpha virt. eigenvalues -- 189.07361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004734 0.087931 0.080035 -0.005913 -0.005657 -0.033525 2 C 0.087931 5.309580 0.037454 -0.006155 0.365707 0.419469 3 S 0.080035 0.037454 15.915749 0.274694 -0.042197 -0.044327 4 H -0.005913 -0.006155 0.274694 0.647822 -0.008305 0.005169 5 H -0.005657 0.365707 -0.042197 -0.008305 0.588536 -0.030538 6 H -0.033525 0.419469 -0.044327 0.005169 -0.030538 0.540774 7 O 0.181960 0.036720 -0.065424 -0.000329 0.003975 -0.006136 8 H -0.011583 -0.030552 0.036339 -0.001617 0.000641 -0.000699 9 H 0.386561 0.005768 -0.029655 0.003187 -0.005068 0.006377 10 H 0.430041 -0.058441 0.017807 -0.000081 -0.001712 -0.006267 7 8 9 10 1 C 0.181960 -0.011583 0.386561 0.430041 2 C 0.036720 -0.030552 0.005768 -0.058441 3 S -0.065424 0.036339 -0.029655 0.017807 4 H -0.000329 -0.001617 0.003187 -0.000081 5 H 0.003975 0.000641 -0.005068 -0.001712 6 H -0.006136 -0.000699 0.006377 -0.006267 7 O 8.076620 0.277585 -0.048095 -0.058290 8 H 0.277585 0.456835 -0.006106 0.009386 9 H -0.048095 -0.006106 0.632504 -0.048515 10 H -0.058290 0.009386 -0.048515 0.603606 Mulliken charges: 1 1 C -0.114584 2 C -0.167481 3 S -0.180477 4 H 0.091528 5 H 0.134617 6 H 0.149702 7 O -0.398585 8 H 0.269772 9 H 0.103042 10 H 0.112466 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100924 2 C 0.116838 3 S -0.088948 7 O -0.128813 APT charges: 1 1 C 0.431002 2 C 0.145637 3 S -0.140643 4 H 0.020808 5 H -0.034272 6 H -0.003895 7 O -0.607400 8 H 0.282310 9 H -0.063592 10 H -0.029956 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337454 2 C 0.107470 3 S -0.119835 7 O -0.325090 Electronic spatial extent (au): = 441.3166 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6577 Y= 1.5266 Z= 1.0930 Tot= 1.9894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6799 YY= -31.7008 ZZ= -31.3631 XY= 2.8308 XZ= -0.7091 YZ= -0.5156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4320 YY= 2.5471 ZZ= 2.8849 XY= 2.8308 XZ= -0.7091 YZ= -0.5156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7743 YYY= -2.9589 ZZZ= 0.7633 XYY= 2.4116 XXY= 4.5168 XXZ= 5.2099 XZZ= -1.4331 YZZ= -0.0512 YYZ= -0.1757 XYZ= -0.4222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6766 YYYY= -124.8086 ZZZZ= -64.4407 XXXY= 19.3790 XXXZ= -6.9503 YYYX= -7.2201 YYYZ= 1.8220 ZZZX= -3.1849 ZZZY= -1.2537 XXYY= -89.9053 XXZZ= -75.2688 YYZZ= -34.6910 XXYZ= -2.0144 YYXZ= -1.6142 ZZXY= 0.0723 N-N= 1.675470942970D+02 E-N=-1.644935109051D+03 KE= 5.521076059279D+02 Exact polarizability: 58.590 2.944 49.980 -0.834 -0.398 45.050 Approx polarizability: 77.635 5.664 72.546 -3.337 -0.413 69.411 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275823 -0.000234632 0.000035178 2 6 0.000568721 -0.001084710 0.000854747 3 16 -0.000079750 -0.000101535 0.000083743 4 1 -0.000004556 -0.000021867 0.000006214 5 1 -0.000069307 0.000299135 -0.000978302 6 1 -0.000247368 0.000977491 0.000094505 7 8 0.000212197 0.000115250 -0.000098430 8 1 -0.000079777 0.000123233 0.000071204 9 1 -0.000050402 0.000038839 0.000001542 10 1 0.000026066 -0.000111204 -0.000070400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084710 RMS 0.000390763 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5524067860 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000109 0.000147 0.000149 Rot= 1.000000 -0.000005 0.000024 -0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315944568 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23671812D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.85D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.15D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.72D-07 1.55D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.65D-10 4.09D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.21D-13 1.24D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.95D-16 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85796 -19.12762 -10.22997 -10.21506 -7.94431 Alpha occ. eigenvalues -- -5.90811 -5.90459 -5.89832 -1.03162 -0.80657 Alpha occ. eigenvalues -- -0.71161 -0.62233 -0.52114 -0.47736 -0.45410 Alpha occ. eigenvalues -- -0.43526 -0.39113 -0.35792 -0.33467 -0.28968 Alpha occ. eigenvalues -- -0.25855 Alpha virt. eigenvalues -- -0.01276 0.00236 0.01925 0.02286 0.03154 Alpha virt. eigenvalues -- 0.04909 0.06420 0.06538 0.07304 0.08572 Alpha virt. eigenvalues -- 0.09399 0.10638 0.12076 0.13110 0.15569 Alpha virt. eigenvalues -- 0.16761 0.17584 0.18864 0.21096 0.21959 Alpha virt. eigenvalues -- 0.23795 0.24218 0.26888 0.27565 0.29678 Alpha virt. eigenvalues -- 0.31080 0.31403 0.33257 0.34819 0.36992 Alpha virt. eigenvalues -- 0.40487 0.41714 0.43518 0.45696 0.49260 Alpha virt. eigenvalues -- 0.50521 0.52282 0.55527 0.59699 0.60190 Alpha virt. eigenvalues -- 0.62958 0.64421 0.67286 0.68762 0.70447 Alpha virt. eigenvalues -- 0.76721 0.78409 0.81995 0.85824 0.88459 Alpha virt. eigenvalues -- 0.92920 0.96776 1.02605 1.05307 1.08213 Alpha virt. eigenvalues -- 1.10853 1.17123 1.20284 1.23565 1.30026 Alpha virt. eigenvalues -- 1.31374 1.39276 1.45957 1.46768 1.50579 Alpha virt. eigenvalues -- 1.52220 1.59862 1.66883 1.68682 1.72089 Alpha virt. eigenvalues -- 1.74969 1.78254 1.80694 1.86980 1.88848 Alpha virt. eigenvalues -- 1.95049 2.04416 2.08178 2.10702 2.14952 Alpha virt. eigenvalues -- 2.17223 2.20174 2.24370 2.25303 2.26287 Alpha virt. eigenvalues -- 2.29890 2.32646 2.33645 2.37758 2.41537 Alpha virt. eigenvalues -- 2.46511 2.52960 2.62124 2.69603 2.71388 Alpha virt. eigenvalues -- 2.74263 2.78218 2.81222 2.96935 3.13790 Alpha virt. eigenvalues -- 3.21277 3.26185 3.29500 3.34929 3.38685 Alpha virt. eigenvalues -- 3.40764 3.47790 3.51334 3.52482 3.55444 Alpha virt. eigenvalues -- 3.73722 3.90178 4.18937 4.20250 4.39572 Alpha virt. eigenvalues -- 5.03674 5.40802 5.74912 6.87663 6.98896 Alpha virt. eigenvalues -- 7.02734 7.15333 7.31623 7.91465 17.32770 Alpha virt. eigenvalues -- 17.37051 17.55802 23.83879 23.93620 49.93769 Alpha virt. eigenvalues -- 189.07376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006150 0.087037 0.079952 -0.005746 -0.005326 -0.033059 2 C 0.087037 5.309712 0.037905 -0.006546 0.365384 0.419291 3 S 0.079952 0.037905 15.914725 0.274848 -0.041831 -0.044095 4 H -0.005746 -0.006546 0.274848 0.647707 -0.008280 0.005162 5 H -0.005326 0.365384 -0.041831 -0.008280 0.588813 -0.031238 6 H -0.033059 0.419291 -0.044095 0.005162 -0.031238 0.541123 7 O 0.182235 0.036699 -0.065444 -0.000329 0.003960 -0.006226 8 H -0.011901 -0.030508 0.036480 -0.001617 0.000645 -0.000683 9 H 0.386786 0.005742 -0.029611 0.003149 -0.005065 0.006369 10 H 0.429639 -0.058009 0.017865 -0.000084 -0.001672 -0.006268 7 8 9 10 1 C 0.182235 -0.011901 0.386786 0.429639 2 C 0.036699 -0.030508 0.005742 -0.058009 3 S -0.065444 0.036480 -0.029611 0.017865 4 H -0.000329 -0.001617 0.003149 -0.000084 5 H 0.003960 0.000645 -0.005065 -0.001672 6 H -0.006226 -0.000683 0.006369 -0.006268 7 O 8.075363 0.277573 -0.047745 -0.057998 8 H 0.277573 0.456943 -0.006095 0.009405 9 H -0.047745 -0.006095 0.632677 -0.049401 10 H -0.057998 0.009405 -0.049401 0.604090 Mulliken charges: 1 1 C -0.115767 2 C -0.166707 3 S -0.180793 4 H 0.091736 5 H 0.134610 6 H 0.149623 7 O -0.398087 8 H 0.269758 9 H 0.103194 10 H 0.112434 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099860 2 C 0.117526 3 S -0.089057 7 O -0.128329 APT charges: 1 1 C 0.431566 2 C 0.145955 3 S -0.140077 4 H 0.020898 5 H -0.034621 6 H -0.004420 7 O -0.607001 8 H 0.282583 9 H -0.064250 10 H -0.030634 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.336681 2 C 0.106914 3 S -0.119179 7 O -0.324417 Electronic spatial extent (au): = 441.3573 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6599 Y= 1.5298 Z= 1.0927 Tot= 1.9924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6624 YY= -31.6859 ZZ= -31.3725 XY= 2.8290 XZ= -0.6905 YZ= -0.5249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4221 YY= 2.5544 ZZ= 2.8678 XY= 2.8290 XZ= -0.6905 YZ= -0.5249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7787 YYY= -2.9362 ZZZ= 0.7643 XYY= 2.3998 XXY= 4.5054 XXZ= 5.2491 XZZ= -1.4316 YZZ= -0.0402 YYZ= -0.2080 XYZ= -0.3834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5731 YYYY= -124.7966 ZZZZ= -64.4541 XXXY= 19.3543 XXXZ= -6.9051 YYYX= -7.2381 YYYZ= 1.7517 ZZZX= -3.2102 ZZZY= -1.2462 XXYY= -89.9049 XXZZ= -75.2357 YYZZ= -34.6619 XXYZ= -1.9573 YYXZ= -1.5768 ZZXY= 0.0847 N-N= 1.675524067860D+02 E-N=-1.644943448668D+03 KE= 5.521077987836D+02 Exact polarizability: 58.563 2.953 49.988 -0.810 -0.402 45.052 Approx polarizability: 77.594 5.663 72.552 -3.296 -0.419 69.402 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785773 0.000928611 0.001005622 2 6 0.000090337 0.000023024 -0.000005531 3 16 -0.000037827 -0.000028260 -0.000030147 4 1 0.000015681 0.000003976 0.000002415 5 1 0.000037266 0.000000593 0.000041380 6 1 -0.000046504 -0.000035844 -0.000005634 7 8 -0.000036006 0.000158963 0.000128726 8 1 0.000026235 -0.000022275 -0.000009846 9 1 -0.000751779 -0.000808945 -0.000050613 10 1 -0.000083175 -0.000219843 -0.001076372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076372 RMS 0.000407844 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5521379569 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000109 -0.000147 -0.000149 Rot= 1.000000 0.000005 -0.000024 0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315944608 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23637221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.81D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.09D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.57D-07 1.51D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.40D-10 3.99D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.93D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.74D-16 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85797 -19.12724 -10.23007 -10.21494 -7.94432 Alpha occ. eigenvalues -- -5.90811 -5.90460 -5.89833 -1.03124 -0.80651 Alpha occ. eigenvalues -- -0.71155 -0.62207 -0.52141 -0.47696 -0.45494 Alpha occ. eigenvalues -- -0.43429 -0.39123 -0.35787 -0.33490 -0.28957 Alpha occ. eigenvalues -- -0.25850 Alpha virt. eigenvalues -- -0.01278 0.00232 0.01916 0.02312 0.03156 Alpha virt. eigenvalues -- 0.04911 0.06410 0.06539 0.07302 0.08568 Alpha virt. eigenvalues -- 0.09384 0.10647 0.12031 0.13096 0.15575 Alpha virt. eigenvalues -- 0.16719 0.17610 0.18901 0.21001 0.21947 Alpha virt. eigenvalues -- 0.23856 0.24270 0.26893 0.27551 0.29687 Alpha virt. eigenvalues -- 0.31080 0.31399 0.33255 0.34780 0.36981 Alpha virt. eigenvalues -- 0.40464 0.41715 0.43524 0.45669 0.49187 Alpha virt. eigenvalues -- 0.50556 0.52311 0.55530 0.59765 0.60223 Alpha virt. eigenvalues -- 0.62918 0.64430 0.67261 0.68753 0.70408 Alpha virt. eigenvalues -- 0.76731 0.78367 0.82038 0.85779 0.88512 Alpha virt. eigenvalues -- 0.93144 0.96865 1.02603 1.05297 1.08263 Alpha virt. eigenvalues -- 1.10907 1.17056 1.20335 1.23633 1.30035 Alpha virt. eigenvalues -- 1.31334 1.39282 1.45674 1.46752 1.50578 Alpha virt. eigenvalues -- 1.51946 1.59855 1.66864 1.68634 1.72148 Alpha virt. eigenvalues -- 1.75044 1.77833 1.80842 1.86969 1.88635 Alpha virt. eigenvalues -- 1.95234 2.04406 2.08098 2.10622 2.15102 Alpha virt. eigenvalues -- 2.17232 2.20211 2.24265 2.25296 2.26282 Alpha virt. eigenvalues -- 2.29935 2.31899 2.33592 2.37798 2.41652 Alpha virt. eigenvalues -- 2.46274 2.53039 2.62143 2.69530 2.71429 Alpha virt. eigenvalues -- 2.74252 2.78491 2.81325 2.97089 3.13577 Alpha virt. eigenvalues -- 3.21173 3.26352 3.29572 3.34628 3.38930 Alpha virt. eigenvalues -- 3.40855 3.47670 3.51317 3.52453 3.55460 Alpha virt. eigenvalues -- 3.73616 3.90354 4.18924 4.20844 4.39172 Alpha virt. eigenvalues -- 5.03720 5.40696 5.74854 6.87757 6.98859 Alpha virt. eigenvalues -- 7.02740 7.15428 7.31699 7.91454 17.32768 Alpha virt. eigenvalues -- 17.37052 17.55810 23.83875 23.93470 49.93816 Alpha virt. eigenvalues -- 189.07361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003373 0.086277 0.081920 -0.005969 -0.004941 -0.033123 2 C 0.086277 5.312521 0.036672 -0.006345 0.364937 0.419325 3 S 0.081920 0.036672 15.914114 0.274791 -0.041776 -0.043959 4 H -0.005969 -0.006345 0.274791 0.647900 -0.008284 0.005164 5 H -0.004941 0.364937 -0.041776 -0.008284 0.588709 -0.031220 6 H -0.033123 0.419325 -0.043959 0.005164 -0.031220 0.541115 7 O 0.181713 0.037225 -0.065500 -0.000336 0.003988 -0.006275 8 H -0.011202 -0.030758 0.036219 -0.001621 0.000641 -0.000684 9 H 0.386792 0.005272 -0.029651 0.003226 -0.005128 0.006370 10 H 0.430495 -0.058953 0.017726 -0.000076 -0.001700 -0.006192 7 8 9 10 1 C 0.181713 -0.011202 0.386792 0.430495 2 C 0.037225 -0.030758 0.005272 -0.058953 3 S -0.065500 0.036219 -0.029651 0.017726 4 H -0.000336 -0.001621 0.003226 -0.000076 5 H 0.003988 0.000641 -0.005128 -0.001700 6 H -0.006275 -0.000684 0.006370 -0.006192 7 O 8.077674 0.277293 -0.048626 -0.058823 8 H 0.277293 0.457204 -0.006088 0.009434 9 H -0.048626 -0.006088 0.632401 -0.047481 10 H -0.058823 0.009434 -0.047481 0.603450 Mulliken charges: 1 1 C -0.115336 2 C -0.166174 3 S -0.180556 4 H 0.091552 5 H 0.134773 6 H 0.149478 7 O -0.398334 8 H 0.269561 9 H 0.102913 10 H 0.112121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099698 2 C 0.118078 3 S -0.089003 7 O -0.128773 APT charges: 1 1 C 0.430348 2 C 0.145082 3 S -0.139945 4 H 0.020826 5 H -0.034893 6 H -0.004451 7 O -0.607228 8 H 0.281995 9 H -0.062681 10 H -0.029053 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338614 2 C 0.105738 3 S -0.119119 7 O -0.325233 Electronic spatial extent (au): = 441.2876 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6622 Y= 1.5298 Z= 1.0893 Tot= 1.9914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6782 YY= -31.6995 ZZ= -31.3643 XY= 2.8343 XZ= -0.7180 YZ= -0.5502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4308 YY= 2.5478 ZZ= 2.8830 XY= 2.8343 XZ= -0.7180 YZ= -0.5502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7628 YYY= -2.9273 ZZZ= 0.8020 XYY= 2.3973 XXY= 4.5188 XXZ= 5.1657 XZZ= -1.4410 YZZ= -0.0537 YYZ= -0.2318 XYZ= -0.4432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5904 YYYY= -124.7985 ZZZZ= -64.4192 XXXY= 19.4151 XXXZ= -7.0174 YYYX= -7.1958 YYYZ= 1.7726 ZZZX= -3.1509 ZZZY= -1.2243 XXYY= -89.9167 XXZZ= -75.2776 YYZZ= -34.6791 XXYZ= -2.0571 YYXZ= -1.6217 ZZXY= 0.0636 N-N= 1.675521379569D+02 E-N=-1.644946170179D+03 KE= 5.521085452756D+02 Exact polarizability: 58.560 2.911 49.987 -0.860 -0.450 45.035 Approx polarizability: 77.604 5.612 72.558 -3.372 -0.506 69.385 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775706 -0.000916274 -0.000993896 2 6 -0.000090578 -0.000022321 0.000005933 3 16 0.000037766 0.000026564 0.000030545 4 1 -0.000014981 -0.000004581 -0.000001682 5 1 -0.000038121 -0.000001118 -0.000041897 6 1 0.000045183 0.000034880 0.000005179 7 8 0.000038291 -0.000159097 -0.000129322 8 1 -0.000025262 0.000021980 0.000010859 9 1 0.000749546 0.000807445 0.000040279 10 1 0.000073861 0.000212521 0.001074004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074004 RMS 0.000404636 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.4980521168 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000015 0.000029 0.000213 Rot= 1.000000 0.000026 -0.000042 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315913042 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23524626D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.91D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.09D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.51D-07 1.50D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.31D-10 3.92D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.88D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.62D-16 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85862 -19.12742 -10.23001 -10.21502 -7.94475 Alpha occ. eigenvalues -- -5.90857 -5.90506 -5.89876 -1.03142 -0.80623 Alpha occ. eigenvalues -- -0.71100 -0.62179 -0.52125 -0.47702 -0.45436 Alpha occ. eigenvalues -- -0.43451 -0.39086 -0.35783 -0.33476 -0.28962 Alpha occ. eigenvalues -- -0.25847 Alpha virt. eigenvalues -- -0.01347 0.00235 0.01857 0.02299 0.03152 Alpha virt. eigenvalues -- 0.04883 0.06406 0.06525 0.07302 0.08568 Alpha virt. eigenvalues -- 0.09378 0.10639 0.12030 0.13100 0.15572 Alpha virt. eigenvalues -- 0.16743 0.17595 0.18873 0.21052 0.21953 Alpha virt. eigenvalues -- 0.23826 0.24246 0.26888 0.27568 0.29694 Alpha virt. eigenvalues -- 0.31078 0.31407 0.33257 0.34791 0.36986 Alpha virt. eigenvalues -- 0.40492 0.41618 0.43535 0.45669 0.49216 Alpha virt. eigenvalues -- 0.50462 0.52297 0.55520 0.59732 0.60164 Alpha virt. eigenvalues -- 0.62936 0.64428 0.67270 0.68720 0.70300 Alpha virt. eigenvalues -- 0.76645 0.78369 0.82041 0.85800 0.88520 Alpha virt. eigenvalues -- 0.93007 0.96821 1.02607 1.05304 1.08240 Alpha virt. eigenvalues -- 1.10881 1.17088 1.20309 1.23577 1.30042 Alpha virt. eigenvalues -- 1.31355 1.39273 1.45755 1.46398 1.50264 Alpha virt. eigenvalues -- 1.52012 1.59972 1.66925 1.68781 1.72105 Alpha virt. eigenvalues -- 1.75045 1.78024 1.80760 1.86843 1.88680 Alpha virt. eigenvalues -- 1.95121 2.04586 2.08008 2.10646 2.14973 Alpha virt. eigenvalues -- 2.17300 2.20138 2.23946 2.25255 2.26257 Alpha virt. eigenvalues -- 2.29894 2.32362 2.33608 2.37758 2.41587 Alpha virt. eigenvalues -- 2.46370 2.52995 2.62127 2.69283 2.71222 Alpha virt. eigenvalues -- 2.74225 2.78355 2.81042 2.96980 3.13694 Alpha virt. eigenvalues -- 3.21177 3.26175 3.29525 3.34743 3.38810 Alpha virt. eigenvalues -- 3.40794 3.47737 3.51312 3.52463 3.55449 Alpha virt. eigenvalues -- 3.73647 3.90258 4.18909 4.20557 4.39364 Alpha virt. eigenvalues -- 5.03696 5.40749 5.74880 6.87710 6.98874 Alpha virt. eigenvalues -- 7.02737 7.15382 7.31662 7.90998 17.32729 Alpha virt. eigenvalues -- 17.36820 17.55753 23.83866 23.93543 49.93791 Alpha virt. eigenvalues -- 189.06765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003564 0.087445 0.082135 -0.005775 -0.005425 -0.033021 2 C 0.087445 5.311537 0.035524 -0.006792 0.365465 0.418947 3 S 0.082135 0.035524 15.915971 0.275392 -0.041828 -0.043815 4 H -0.005775 -0.006792 0.275392 0.645967 -0.008270 0.005134 5 H -0.005425 0.365465 -0.041828 -0.008270 0.588705 -0.031235 6 H -0.033021 0.418947 -0.043815 0.005134 -0.031235 0.541243 7 O 0.182207 0.036815 -0.065475 -0.000340 0.003977 -0.006261 8 H -0.011644 -0.030580 0.036368 -0.001605 0.000643 -0.000684 9 H 0.386983 0.005427 -0.029681 0.003214 -0.005091 0.006368 10 H 0.430000 -0.058434 0.017804 -0.000075 -0.001684 -0.006227 7 8 9 10 1 C 0.182207 -0.011644 0.386983 0.430000 2 C 0.036815 -0.030580 0.005427 -0.058434 3 S -0.065475 0.036368 -0.029681 0.017804 4 H -0.000340 -0.001605 0.003214 -0.000075 5 H 0.003977 0.000643 -0.005091 -0.001684 6 H -0.006261 -0.000684 0.006368 -0.006227 7 O 8.076454 0.277453 -0.048201 -0.058404 8 H 0.277453 0.457041 -0.006084 0.009418 9 H -0.048201 -0.006084 0.632447 -0.048436 10 H -0.058404 0.009418 -0.048436 0.603772 Mulliken charges: 1 1 C -0.116469 2 C -0.165354 3 S -0.182394 4 H 0.093152 5 H 0.134744 6 H 0.149551 7 O -0.398226 8 H 0.269676 9 H 0.103054 10 H 0.112267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098852 2 C 0.118940 3 S -0.089242 7 O -0.128550 APT charges: 1 1 C 0.430920 2 C 0.144853 3 S -0.138532 4 H 0.019932 5 H -0.034633 6 H -0.004492 7 O -0.607075 8 H 0.282245 9 H -0.063390 10 H -0.029828 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337702 2 C 0.105728 3 S -0.118600 7 O -0.324830 Electronic spatial extent (au): = 441.4315 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6607 Y= 1.5297 Z= 1.0886 Tot= 1.9904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6813 YY= -31.7014 ZZ= -31.3637 XY= 2.8332 XZ= -0.6997 YZ= -0.5330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4325 YY= 2.5474 ZZ= 2.8851 XY= 2.8332 XZ= -0.6997 YZ= -0.5330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8174 YYY= -2.9303 ZZZ= 0.7742 XYY= 2.4115 XXY= 4.5074 XXZ= 5.1844 XZZ= -1.4453 YZZ= -0.0443 YYZ= -0.2385 XYZ= -0.4208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7446 YYYY= -124.8094 ZZZZ= -64.5692 XXXY= 19.3936 XXXZ= -6.8654 YYYX= -7.2160 YYYZ= 1.7674 ZZZX= -3.1655 ZZZY= -1.2307 XXYY= -89.9355 XXZZ= -75.2820 YYZZ= -34.7129 XXYZ= -1.9944 YYXZ= -1.5679 ZZXY= 0.0718 N-N= 1.674980521168D+02 E-N=-1.644825448811D+03 KE= 5.520957182282D+02 Exact polarizability: 58.591 2.937 50.002 -0.876 -0.419 45.236 Approx polarizability: 77.640 5.647 72.585 -3.372 -0.421 69.808 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012888 0.000001438 -0.000014706 2 6 0.000008275 -0.000023442 -0.000057225 3 16 -0.000344563 0.000669893 0.004792421 4 1 0.000358200 -0.000659089 -0.004798612 5 1 -0.000008689 0.000019391 -0.000002833 6 1 -0.000009418 -0.000016232 0.000083313 7 8 -0.000005075 0.000000790 0.000000795 8 1 0.000000873 0.000006519 0.000007376 9 1 -0.000013538 0.000002481 -0.000007158 10 1 0.000001047 -0.000001751 -0.000003370 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798612 RMS 0.001253483 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.6075030410 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000015 -0.000029 -0.000213 Rot= 1.000000 -0.000026 0.000042 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315911300 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23788391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.74D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.14D-04 3.15D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.85D-07 1.55D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.93D-10 4.34D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.48D-13 1.31D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.22D-16 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85730 -19.12743 -10.23003 -10.21499 -7.94387 Alpha occ. eigenvalues -- -5.90765 -5.90412 -5.89789 -1.03144 -0.80687 Alpha occ. eigenvalues -- -0.71218 -0.62262 -0.52129 -0.47730 -0.45469 Alpha occ. eigenvalues -- -0.43504 -0.39150 -0.35796 -0.33481 -0.28964 Alpha occ. eigenvalues -- -0.25858 Alpha virt. eigenvalues -- -0.01213 0.00233 0.01984 0.02299 0.03158 Alpha virt. eigenvalues -- 0.04939 0.06423 0.06553 0.07305 0.08572 Alpha virt. eigenvalues -- 0.09406 0.10645 0.12079 0.13106 0.15573 Alpha virt. eigenvalues -- 0.16739 0.17598 0.18892 0.21046 0.21953 Alpha virt. eigenvalues -- 0.23829 0.24239 0.26892 0.27548 0.29672 Alpha virt. eigenvalues -- 0.31082 0.31395 0.33254 0.34807 0.36987 Alpha virt. eigenvalues -- 0.40460 0.41810 0.43505 0.45696 0.49228 Alpha virt. eigenvalues -- 0.50618 0.52296 0.55538 0.59731 0.60248 Alpha virt. eigenvalues -- 0.62946 0.64419 0.67276 0.68790 0.70556 Alpha virt. eigenvalues -- 0.76814 0.78410 0.81993 0.85801 0.88451 Alpha virt. eigenvalues -- 0.93057 0.96820 1.02604 1.05300 1.08237 Alpha virt. eigenvalues -- 1.10879 1.17091 1.20312 1.23623 1.30019 Alpha virt. eigenvalues -- 1.31356 1.39286 1.45847 1.47151 1.50873 Alpha virt. eigenvalues -- 1.52176 1.59732 1.66808 1.68540 1.72127 Alpha virt. eigenvalues -- 1.74960 1.78066 1.80768 1.87103 1.88812 Alpha virt. eigenvalues -- 1.95165 2.04227 2.08281 2.10677 2.15078 Alpha virt. eigenvalues -- 2.17150 2.20247 2.24644 2.25395 2.26368 Alpha virt. eigenvalues -- 2.29946 2.32241 2.33591 2.37798 2.41615 Alpha virt. eigenvalues -- 2.46395 2.52997 2.62145 2.69782 2.71636 Alpha virt. eigenvalues -- 2.74290 2.78362 2.81523 2.97048 3.13685 Alpha virt. eigenvalues -- 3.21267 3.26363 3.29552 3.34800 3.38804 Alpha virt. eigenvalues -- 3.40818 3.47718 3.51340 3.52470 3.55450 Alpha virt. eigenvalues -- 3.73692 3.90271 4.18959 4.20563 4.39374 Alpha virt. eigenvalues -- 5.03697 5.40747 5.74882 6.87709 6.98881 Alpha virt. eigenvalues -- 7.02738 7.15382 7.31661 7.91924 17.32807 Alpha virt. eigenvalues -- 17.37315 17.55857 23.83888 23.93549 49.93793 Alpha virt. eigenvalues -- 189.07982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005952 0.085836 0.079719 -0.005932 -0.004844 -0.033156 2 C 0.085836 5.310695 0.039096 -0.006100 0.364862 0.419663 3 S 0.079719 0.039096 15.912827 0.274173 -0.041777 -0.044240 4 H -0.005932 -0.006100 0.274173 0.649780 -0.008295 0.005193 5 H -0.004844 0.364862 -0.041777 -0.008295 0.588816 -0.031224 6 H -0.033156 0.419663 -0.044240 0.005193 -0.031224 0.540996 7 O 0.181746 0.037114 -0.065467 -0.000326 0.003972 -0.006241 8 H -0.011457 -0.030688 0.036332 -0.001633 0.000643 -0.000681 9 H 0.386603 0.005591 -0.029577 0.003159 -0.005102 0.006370 10 H 0.430156 -0.058529 0.017781 -0.000084 -0.001689 -0.006232 7 8 9 10 1 C 0.181746 -0.011457 0.386603 0.430156 2 C 0.037114 -0.030688 0.005591 -0.058529 3 S -0.065467 0.036332 -0.029577 0.017781 4 H -0.000326 -0.001633 0.003159 -0.000084 5 H 0.003972 0.000643 -0.005102 -0.001689 6 H -0.006241 -0.000681 0.006370 -0.006232 7 O 8.076573 0.277414 -0.048165 -0.058411 8 H 0.277414 0.457109 -0.006098 0.009420 9 H -0.048165 -0.006098 0.632582 -0.048423 10 H -0.058411 0.009420 -0.048423 0.603724 Mulliken charges: 1 1 C -0.114623 2 C -0.167541 3 S -0.178868 4 H 0.090064 5 H 0.134638 6 H 0.149550 7 O -0.398207 8 H 0.269639 9 H 0.103060 10 H 0.112288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100725 2 C 0.116647 3 S -0.088804 7 O -0.128568 APT charges: 1 1 C 0.431016 2 C 0.146169 3 S -0.141476 4 H 0.021780 5 H -0.034883 6 H -0.004369 7 O -0.607150 8 H 0.282336 9 H -0.063551 10 H -0.029871 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337593 2 C 0.106917 3 S -0.119696 7 O -0.324814 Electronic spatial extent (au): = 441.2130 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 1.5299 Z= 1.0933 Tot= 1.9933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6592 YY= -31.6838 ZZ= -31.3730 XY= 2.8301 XZ= -0.7086 YZ= -0.5421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4205 YY= 2.5548 ZZ= 2.8656 XY= 2.8301 XZ= -0.7086 YZ= -0.5421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7247 YYY= -2.9330 ZZZ= 0.7928 XYY= 2.3858 XXY= 4.5172 XXZ= 5.2297 XZZ= -1.4270 YZZ= -0.0496 YYZ= -0.2014 XYZ= -0.4060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.4153 YYYY= -124.7840 ZZZZ= -64.3028 XXXY= 19.3773 XXXZ= -7.0560 YYYX= -7.2168 YYYZ= 1.7567 ZZZX= -3.1945 ZZZY= -1.2394 XXYY= -89.8850 XXZZ= -75.2318 YYZZ= -34.6284 XXYZ= -2.0205 YYXZ= -1.6307 ZZXY= 0.0762 N-N= 1.676075030410D+02 E-N=-1.645066459410D+03 KE= 5.521211180435D+02 Exact polarizability: 58.532 2.924 49.973 -0.794 -0.433 44.853 Approx polarizability: 77.556 5.628 72.523 -3.298 -0.504 68.986 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012997 -0.000000928 0.000014671 2 6 -0.000009705 0.000022113 0.000058192 3 16 0.000366393 -0.000705665 -0.005061161 4 1 -0.000377505 0.000694139 0.005068146 5 1 0.000007329 -0.000020001 0.000002265 6 1 0.000008382 0.000015182 -0.000083856 7 8 0.000005693 -0.000000173 -0.000000713 8 1 0.000000420 -0.000006182 -0.000006693 9 1 0.000013663 -0.000001365 0.000006675 10 1 -0.000001674 0.000002881 0.000002474 ------------------------------------------------------------------- Cartesian Forces: Max 0.005068146 RMS 0.001323764 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5046916249 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000015 0.000012 0.000176 Rot= 1.000000 -0.000026 0.000033 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315901104 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23658864D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.80D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.23D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.51D-07 1.49D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.22D-10 3.90D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.74D-13 1.24D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.65D-16 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85800 -19.12770 -10.23124 -10.21513 -7.94434 Alpha occ. eigenvalues -- -5.90814 -5.90462 -5.89835 -1.03166 -0.80653 Alpha occ. eigenvalues -- -0.71122 -0.62177 -0.52073 -0.47732 -0.45430 Alpha occ. eigenvalues -- -0.43446 -0.39109 -0.35794 -0.33474 -0.28952 Alpha occ. eigenvalues -- -0.25859 Alpha virt. eigenvalues -- -0.01277 0.00233 0.01914 0.02288 0.03138 Alpha virt. eigenvalues -- 0.04904 0.06411 0.06532 0.07297 0.08567 Alpha virt. eigenvalues -- 0.09375 0.10639 0.12040 0.13095 0.15563 Alpha virt. eigenvalues -- 0.16723 0.17524 0.18819 0.21046 0.21954 Alpha virt. eigenvalues -- 0.23766 0.24219 0.26888 0.27543 0.29675 Alpha virt. eigenvalues -- 0.31073 0.31399 0.33245 0.34814 0.36987 Alpha virt. eigenvalues -- 0.40477 0.41733 0.43513 0.45673 0.49195 Alpha virt. eigenvalues -- 0.50534 0.52290 0.55489 0.59676 0.60170 Alpha virt. eigenvalues -- 0.62808 0.64196 0.67230 0.68741 0.70408 Alpha virt. eigenvalues -- 0.76709 0.78382 0.82010 0.85831 0.88491 Alpha virt. eigenvalues -- 0.92968 0.96812 1.02593 1.05290 1.08237 Alpha virt. eigenvalues -- 1.10872 1.17089 1.20289 1.23633 1.30019 Alpha virt. eigenvalues -- 1.31366 1.39253 1.45653 1.46748 1.50564 Alpha virt. eigenvalues -- 1.52003 1.59844 1.66742 1.68568 1.72062 Alpha virt. eigenvalues -- 1.74924 1.77969 1.80619 1.86951 1.88718 Alpha virt. eigenvalues -- 1.95085 2.04381 2.08061 2.10461 2.14798 Alpha virt. eigenvalues -- 2.17010 2.20127 2.24267 2.25206 2.26118 Alpha virt. eigenvalues -- 2.29573 2.31920 2.33582 2.37479 2.41483 Alpha virt. eigenvalues -- 2.45937 2.52795 2.62009 2.69538 2.71448 Alpha virt. eigenvalues -- 2.74209 2.78225 2.81297 2.96895 3.13821 Alpha virt. eigenvalues -- 3.21164 3.26117 3.29534 3.34716 3.38898 Alpha virt. eigenvalues -- 3.40947 3.47812 3.51364 3.52551 3.55439 Alpha virt. eigenvalues -- 3.73668 3.89936 4.18429 4.19436 4.39133 Alpha virt. eigenvalues -- 5.03649 5.40687 5.74824 6.87681 6.98844 Alpha virt. eigenvalues -- 7.02664 7.15330 7.31622 7.91458 17.32766 Alpha virt. eigenvalues -- 17.37050 17.55800 23.83749 23.92677 49.93765 Alpha virt. eigenvalues -- 189.07367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010545 0.085938 0.080321 -0.005840 -0.005284 -0.032942 2 C 0.085938 5.311280 0.037673 -0.006458 0.365332 0.419139 3 S 0.080321 0.037673 15.914405 0.274874 -0.041728 -0.044158 4 H -0.005840 -0.006458 0.274874 0.647614 -0.008281 0.005160 5 H -0.005284 0.365332 -0.041728 -0.008281 0.588509 -0.031252 6 H -0.032942 0.419139 -0.044158 0.005160 -0.031252 0.541226 7 O 0.181582 0.037019 -0.065492 -0.000334 0.003953 -0.006250 8 H -0.011484 -0.030631 0.036386 -0.001619 0.000644 -0.000682 9 H 0.386556 0.005152 -0.029790 0.003227 -0.005084 0.006352 10 H 0.429223 -0.058337 0.017826 -0.000080 -0.001675 -0.006231 7 8 9 10 1 C 0.181582 -0.011484 0.386556 0.429223 2 C 0.037019 -0.030631 0.005152 -0.058337 3 S -0.065492 0.036386 -0.029790 0.017826 4 H -0.000334 -0.001619 0.003227 -0.000080 5 H 0.003953 0.000644 -0.005084 -0.001675 6 H -0.006250 -0.000682 0.006352 -0.006231 7 O 8.076056 0.277386 -0.048803 -0.058387 8 H 0.277386 0.456913 -0.006015 0.009396 9 H -0.048803 -0.006015 0.633386 -0.048018 10 H -0.058387 0.009396 -0.048018 0.603497 Mulliken charges: 1 1 C -0.118615 2 C -0.166108 3 S -0.180317 4 H 0.091737 5 H 0.134866 6 H 0.149637 7 O -0.396730 8 H 0.269705 9 H 0.103037 10 H 0.112788 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097210 2 C 0.118395 3 S -0.088580 7 O -0.127025 APT charges: 1 1 C 0.435682 2 C 0.144754 3 S -0.139894 4 H 0.021006 5 H -0.034434 6 H -0.004707 7 O -0.608323 8 H 0.282523 9 H -0.066163 10 H -0.030444 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339074 2 C 0.105613 3 S -0.118888 7 O -0.325799 Electronic spatial extent (au): = 441.4515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6620 Y= 1.5252 Z= 1.0804 Tot= 1.9829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6730 YY= -31.6953 ZZ= -31.3907 XY= 2.8228 XZ= -0.7206 YZ= -0.5456 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4200 YY= 2.5577 ZZ= 2.8623 XY= 2.8228 XZ= -0.7206 YZ= -0.5456 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7421 YYY= -2.9526 ZZZ= 0.7231 XYY= 2.3916 XXY= 4.4951 XXZ= 5.1728 XZZ= -1.4649 YZZ= -0.0654 YYZ= -0.2428 XYZ= -0.4234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6430 YYYY= -124.7989 ZZZZ= -64.6988 XXXY= 19.3367 XXXZ= -7.0591 YYYX= -7.2645 YYYZ= 1.7325 ZZZX= -3.2554 ZZZY= -1.2673 XXYY= -89.9090 XXZZ= -75.3437 YYZZ= -34.7310 XXYZ= -2.0296 YYXZ= -1.6269 ZZXY= 0.0449 N-N= 1.675046916249D+02 E-N=-1.644836218815D+03 KE= 5.520926550740D+02 Exact polarizability: 58.611 2.950 50.019 -0.822 -0.411 45.230 Approx polarizability: 77.671 5.654 72.616 -3.354 -0.452 69.694 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000525876 0.000371304 0.005314905 2 6 0.000036158 -0.000239926 -0.000455305 3 16 0.000004455 -0.000000422 -0.000039611 4 1 0.000015848 0.000006796 0.000013387 5 1 -0.000029598 0.000209547 0.000096960 6 1 -0.000050350 -0.000029337 0.000398434 7 8 -0.000113017 0.000207262 0.000058489 8 1 0.000024800 0.000045861 -0.000009744 9 1 0.000477789 0.000287178 -0.005797093 10 1 -0.000891961 -0.000858263 0.000419578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005797093 RMS 0.001470085 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.6007153419 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000015 -0.000012 -0.000176 Rot= 1.000000 0.000026 -0.000033 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315898799 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23648657D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.83D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.15D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.77D-07 1.57D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.85D-10 4.20D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.42D-13 1.32D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.06D-16 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85794 -19.12716 -10.22878 -10.21488 -7.94429 Alpha occ. eigenvalues -- -5.90808 -5.90457 -5.89830 -1.03121 -0.80656 Alpha occ. eigenvalues -- -0.71196 -0.62264 -0.52183 -0.47700 -0.45476 Alpha occ. eigenvalues -- -0.43510 -0.39129 -0.35785 -0.33484 -0.28974 Alpha occ. eigenvalues -- -0.25846 Alpha virt. eigenvalues -- -0.01277 0.00236 0.01926 0.02309 0.03172 Alpha virt. eigenvalues -- 0.04916 0.06419 0.06545 0.07310 0.08572 Alpha virt. eigenvalues -- 0.09408 0.10645 0.12067 0.13111 0.15582 Alpha virt. eigenvalues -- 0.16760 0.17663 0.18950 0.21051 0.21952 Alpha virt. eigenvalues -- 0.23890 0.24266 0.26892 0.27574 0.29691 Alpha virt. eigenvalues -- 0.31087 0.31403 0.33266 0.34784 0.36985 Alpha virt. eigenvalues -- 0.40475 0.41697 0.43527 0.45692 0.49250 Alpha virt. eigenvalues -- 0.50542 0.52303 0.55568 0.59777 0.60245 Alpha virt. eigenvalues -- 0.63047 0.64684 0.67329 0.68774 0.70447 Alpha virt. eigenvalues -- 0.76744 0.78394 0.82025 0.85769 0.88480 Alpha virt. eigenvalues -- 0.93096 0.96828 1.02618 1.05315 1.08239 Alpha virt. eigenvalues -- 1.10887 1.17090 1.20332 1.23565 1.30042 Alpha virt. eigenvalues -- 1.31345 1.39306 1.45972 1.46775 1.50591 Alpha virt. eigenvalues -- 1.52153 1.59873 1.66998 1.68747 1.72173 Alpha virt. eigenvalues -- 1.75087 1.78119 1.80921 1.87001 1.88757 Alpha virt. eigenvalues -- 1.95200 2.04441 2.08209 2.10838 2.15240 Alpha virt. eigenvalues -- 2.17447 2.20257 2.24369 2.25395 2.26439 Alpha virt. eigenvalues -- 2.30255 2.32708 2.33620 2.38124 2.41706 Alpha virt. eigenvalues -- 2.46853 2.53199 2.62271 2.69589 2.71358 Alpha virt. eigenvalues -- 2.74303 2.78476 2.81239 2.97132 3.13548 Alpha virt. eigenvalues -- 3.21280 3.26417 3.29549 3.34832 3.38713 Alpha virt. eigenvalues -- 3.40668 3.47639 3.51287 3.52384 3.55466 Alpha virt. eigenvalues -- 3.73672 3.90584 4.19082 4.22067 4.39629 Alpha virt. eigenvalues -- 5.03744 5.40810 5.74940 6.87738 6.98909 Alpha virt. eigenvalues -- 7.02809 7.15432 7.31700 7.91461 17.32771 Alpha virt. eigenvalues -- 17.37053 17.55811 23.83991 23.94451 49.93819 Alpha virt. eigenvalues -- 189.07369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998929 0.087341 0.081560 -0.005873 -0.004983 -0.033233 2 C 0.087341 5.310949 0.036913 -0.006434 0.364992 0.419474 3 S 0.081560 0.036913 15.914418 0.274765 -0.041878 -0.043894 4 H -0.005873 -0.006434 0.274765 0.647988 -0.008283 0.005165 5 H -0.004983 0.364992 -0.041878 -0.008283 0.589010 -0.031206 6 H -0.033233 0.419474 -0.043894 0.005165 -0.031206 0.541007 7 O 0.182358 0.036914 -0.065450 -0.000331 0.003995 -0.006253 8 H -0.011616 -0.030636 0.036313 -0.001619 0.000642 -0.000684 9 H 0.386992 0.005892 -0.029466 0.003145 -0.005110 0.006385 10 H 0.430942 -0.058624 0.017757 -0.000079 -0.001699 -0.006226 7 8 9 10 1 C 0.182358 -0.011616 0.386992 0.430942 2 C 0.036914 -0.030636 0.005892 -0.058624 3 S -0.065450 0.036313 -0.029466 0.017757 4 H -0.000331 -0.001619 0.003145 -0.000079 5 H 0.003995 0.000642 -0.005110 -0.001699 6 H -0.006253 -0.000684 0.006385 -0.006226 7 O 8.076953 0.277482 -0.047553 -0.058427 8 H 0.277482 0.457232 -0.006167 0.009441 9 H -0.047553 -0.006167 0.631708 -0.048841 10 H -0.058427 0.009441 -0.048841 0.603994 Mulliken charges: 1 1 C -0.112418 2 C -0.166782 3 S -0.181038 4 H 0.091555 5 H 0.134519 6 H 0.149465 7 O -0.399688 8 H 0.269612 9 H 0.103014 10 H 0.111761 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102358 2 C 0.117202 3 S -0.089483 7 O -0.130076 APT charges: 1 1 C 0.426308 2 C 0.146256 3 S -0.140118 4 H 0.020721 5 H -0.035079 6 H -0.004159 7 O -0.605919 8 H 0.282061 9 H -0.060818 10 H -0.029253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.336237 2 C 0.107018 3 S -0.119397 7 O -0.323859 Electronic spatial extent (au): = 441.1931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6602 Y= 1.5343 Z= 1.1013 Tot= 2.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6672 YY= -31.6899 ZZ= -31.3464 XY= 2.8405 XZ= -0.6884 YZ= -0.5297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4327 YY= 2.5446 ZZ= 2.8881 XY= 2.8405 XZ= -0.6884 YZ= -0.5297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8004 YYY= -2.9106 ZZZ= 0.8424 XYY= 2.4060 XXY= 4.5293 XXZ= 5.2412 XZZ= -1.4083 YZZ= -0.0288 YYZ= -0.1974 XYZ= -0.4034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5156 YYYY= -124.7944 ZZZZ= -64.1768 XXXY= 19.4342 XXXZ= -6.8650 YYYX= -7.1685 YYYZ= 1.7913 ZZZX= -3.1066 ZZZY= -1.2036 XXYY= -89.9110 XXZZ= -75.1708 YYZZ= -34.6107 XXYZ= -1.9855 YYXZ= -1.5722 ZZXY= 0.1028 N-N= 1.676007153419D+02 E-N=-1.645055243770D+03 KE= 5.521241968470D+02 Exact polarizability: 58.510 2.913 49.956 -0.848 -0.440 44.859 Approx polarizability: 77.525 5.620 72.493 -3.315 -0.473 69.098 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502431 -0.000372956 -0.005678624 2 6 -0.000037580 0.000238476 0.000461059 3 16 -0.000003929 -0.000000913 0.000039980 4 1 -0.000014930 -0.000007449 -0.000012746 5 1 0.000028528 -0.000209649 -0.000097376 6 1 0.000050408 0.000028378 -0.000400223 7 8 0.000112470 -0.000201119 -0.000053720 8 1 -0.000024355 -0.000045661 0.000010443 9 1 -0.000508876 -0.000296651 0.006155206 10 1 0.000900696 0.000867544 -0.000424000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006155206 RMS 0.001561676 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5759377170 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000116 -0.000022 0.000021 Rot= 1.000000 0.000008 -0.000013 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315896834 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23833151D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.32D+01 1.92D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.16D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.89D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.14D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.63D-07 1.51D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.52D-10 4.10D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.11D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.81D-16 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85794 -19.12747 -10.23048 -10.21398 -7.94428 Alpha occ. eigenvalues -- -5.90808 -5.90457 -5.89830 -1.03145 -0.80688 Alpha occ. eigenvalues -- -0.71130 -0.62268 -0.52152 -0.47760 -0.45426 Alpha occ. eigenvalues -- -0.43472 -0.39164 -0.35812 -0.33449 -0.28966 Alpha occ. eigenvalues -- -0.25855 Alpha virt. eigenvalues -- -0.01271 0.00236 0.01918 0.02296 0.03159 Alpha virt. eigenvalues -- 0.04916 0.06413 0.06542 0.07312 0.08574 Alpha virt. eigenvalues -- 0.09409 0.10643 0.12048 0.13109 0.15636 Alpha virt. eigenvalues -- 0.16716 0.17626 0.18899 0.21048 0.21960 Alpha virt. eigenvalues -- 0.23829 0.24243 0.26898 0.27579 0.29687 Alpha virt. eigenvalues -- 0.31074 0.31397 0.33246 0.34804 0.36978 Alpha virt. eigenvalues -- 0.40482 0.41705 0.43524 0.45677 0.49230 Alpha virt. eigenvalues -- 0.50550 0.52328 0.55455 0.59783 0.60217 Alpha virt. eigenvalues -- 0.62843 0.64469 0.67262 0.69040 0.70455 Alpha virt. eigenvalues -- 0.76748 0.78389 0.82033 0.85776 0.88481 Alpha virt. eigenvalues -- 0.93058 0.96817 1.02610 1.05322 1.08228 Alpha virt. eigenvalues -- 1.10910 1.17085 1.20297 1.23565 1.30036 Alpha virt. eigenvalues -- 1.31332 1.39283 1.45798 1.46772 1.50586 Alpha virt. eigenvalues -- 1.52058 1.60056 1.66876 1.68714 1.72190 Alpha virt. eigenvalues -- 1.74998 1.78109 1.80806 1.86951 1.88629 Alpha virt. eigenvalues -- 1.95127 2.04628 2.08304 2.10712 2.15046 Alpha virt. eigenvalues -- 2.17396 2.20135 2.24326 2.25725 2.26517 Alpha virt. eigenvalues -- 2.30146 2.32100 2.33707 2.37865 2.41694 Alpha virt. eigenvalues -- 2.46368 2.52972 2.62152 2.69634 2.71348 Alpha virt. eigenvalues -- 2.74211 2.78399 2.81226 2.97022 3.13562 Alpha virt. eigenvalues -- 3.21217 3.26241 3.29701 3.34848 3.38812 Alpha virt. eigenvalues -- 3.40866 3.47512 3.51328 3.52494 3.55432 Alpha virt. eigenvalues -- 3.73843 3.90213 4.19487 4.20765 4.39492 Alpha virt. eigenvalues -- 5.03705 5.40736 5.74821 6.87702 6.98887 Alpha virt. eigenvalues -- 7.02753 7.15348 7.31654 7.91449 17.32773 Alpha virt. eigenvalues -- 17.37052 17.55798 23.84638 23.93395 49.93789 Alpha virt. eigenvalues -- 189.07358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006765 0.086969 0.080913 -0.005903 -0.004925 -0.033134 2 C 0.086969 5.305905 0.038103 -0.006250 0.365591 0.420280 3 S 0.080913 0.038103 15.913952 0.274778 -0.041578 -0.043966 4 H -0.005903 -0.006250 0.274778 0.647692 -0.008303 0.005179 5 H -0.004925 0.365591 -0.041578 -0.008303 0.588630 -0.031519 6 H -0.033134 0.420280 -0.043966 0.005179 -0.031519 0.540949 7 O 0.181688 0.037015 -0.065520 -0.000326 0.003961 -0.006220 8 H -0.011526 -0.030661 0.036396 -0.001621 0.000644 -0.000704 9 H 0.386554 0.005589 -0.029627 0.003172 -0.005100 0.006376 10 H 0.429801 -0.058605 0.017779 -0.000080 -0.001687 -0.006255 7 8 9 10 1 C 0.181688 -0.011526 0.386554 0.429801 2 C 0.037015 -0.030661 0.005589 -0.058605 3 S -0.065520 0.036396 -0.029627 0.017779 4 H -0.000326 -0.001621 0.003172 -0.000080 5 H 0.003961 0.000644 -0.005100 -0.001687 6 H -0.006220 -0.000704 0.006376 -0.006255 7 O 8.076608 0.277395 -0.048104 -0.058541 8 H 0.277395 0.457092 -0.006097 0.009384 9 H -0.048104 -0.006097 0.632233 -0.048261 10 H -0.058541 0.009384 -0.048261 0.604068 Mulliken charges: 1 1 C -0.117202 2 C -0.163935 3 S -0.181230 4 H 0.091662 5 H 0.134286 6 H 0.149015 7 O -0.397955 8 H 0.269698 9 H 0.103264 10 H 0.112397 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098459 2 C 0.119366 3 S -0.089568 7 O -0.128257 APT charges: 1 1 C 0.433665 2 C 0.142504 3 S -0.140313 4 H 0.020985 5 H -0.033466 6 H -0.003440 7 O -0.607323 8 H 0.282234 9 H -0.063382 10 H -0.031463 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338819 2 C 0.105598 3 S -0.119329 7 O -0.325089 Electronic spatial extent (au): = 441.2808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6639 Y= 1.5305 Z= 1.0906 Tot= 1.9932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6812 YY= -31.6849 ZZ= -31.3622 XY= 2.8240 XZ= -0.7036 YZ= -0.5415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4385 YY= 2.5579 ZZ= 2.8806 XY= 2.8240 XZ= -0.7036 YZ= -0.5415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7286 YYY= -2.9048 ZZZ= 0.7856 XYY= 2.3862 XXY= 4.5079 XXZ= 5.1956 XZZ= -1.4478 YZZ= -0.0393 YYZ= -0.2372 XYZ= -0.4126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.8278 YYYY= -124.6895 ZZZZ= -64.3105 XXXY= 19.2885 XXXZ= -6.9735 YYYX= -7.2844 YYYZ= 1.7243 ZZZX= -3.1705 ZZZY= -1.2268 XXYY= -89.9291 XXZZ= -75.2615 YYZZ= -34.6207 XXYZ= -2.0202 YYXZ= -1.5982 ZZXY= 0.0441 N-N= 1.675759377170D+02 E-N=-1.644996946626D+03 KE= 5.521155884274D+02 Exact polarizability: 58.639 3.004 49.931 -0.835 -0.432 44.933 Approx polarizability: 77.681 5.744 72.484 -3.329 -0.496 69.214 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002783932 0.002587182 -0.001653331 2 6 0.000828247 -0.003311215 0.002241783 3 16 -0.000070105 -0.000035399 0.000064133 4 1 0.000005517 0.000005501 -0.000046210 5 1 -0.001017371 0.003195509 0.001339987 6 1 0.000317519 0.000127216 -0.003594788 7 8 -0.000094302 0.000006554 0.000041384 8 1 0.000057660 0.000022193 -0.000022820 9 1 0.000007157 -0.000000507 0.000684643 10 1 -0.002818254 -0.002597035 0.000945218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594788 RMS 0.001591763 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5294927856 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000116 0.000022 -0.000021 Rot= 1.000000 -0.000008 0.000013 0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315896997 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23475718D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.30D+01 1.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.78D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.77D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.17D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.65D-07 1.55D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.51D-10 3.98D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.02D-13 1.25D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.89D-16 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85800 -19.12739 -10.22955 -10.21602 -7.94435 Alpha occ. eigenvalues -- -5.90815 -5.90463 -5.89835 -1.03141 -0.80622 Alpha occ. eigenvalues -- -0.71188 -0.62173 -0.52103 -0.47674 -0.45478 Alpha occ. eigenvalues -- -0.43484 -0.39073 -0.35767 -0.33509 -0.28960 Alpha occ. eigenvalues -- -0.25850 Alpha virt. eigenvalues -- -0.01284 0.00232 0.01922 0.02302 0.03150 Alpha virt. eigenvalues -- 0.04904 0.06417 0.06535 0.07294 0.08565 Alpha virt. eigenvalues -- 0.09374 0.10641 0.12057 0.13097 0.15506 Alpha virt. eigenvalues -- 0.16767 0.17569 0.18865 0.21051 0.21946 Alpha virt. eigenvalues -- 0.23825 0.24245 0.26882 0.27538 0.29678 Alpha virt. eigenvalues -- 0.31085 0.31405 0.33265 0.34794 0.36995 Alpha virt. eigenvalues -- 0.40470 0.41725 0.43516 0.45689 0.49214 Alpha virt. eigenvalues -- 0.50527 0.52263 0.55599 0.59673 0.60196 Alpha virt. eigenvalues -- 0.63052 0.64379 0.67283 0.68473 0.70407 Alpha virt. eigenvalues -- 0.76708 0.78387 0.82001 0.85824 0.88490 Alpha virt. eigenvalues -- 0.93005 0.96825 1.02602 1.05282 1.08249 Alpha virt. eigenvalues -- 1.10850 1.17094 1.20324 1.23634 1.30025 Alpha virt. eigenvalues -- 1.31377 1.39276 1.45832 1.46745 1.50570 Alpha virt. eigenvalues -- 1.52098 1.59662 1.66864 1.68603 1.72038 Alpha virt. eigenvalues -- 1.75013 1.77985 1.80728 1.86992 1.88857 Alpha virt. eigenvalues -- 1.95158 2.04187 2.07964 2.10603 2.14964 Alpha virt. eigenvalues -- 2.17067 2.20264 2.24300 2.24816 2.26107 Alpha virt. eigenvalues -- 2.29683 2.32468 2.33567 2.37713 2.41513 Alpha virt. eigenvalues -- 2.46415 2.53030 2.62117 2.69489 2.71462 Alpha virt. eigenvalues -- 2.74291 2.78311 2.81309 2.97002 3.13813 Alpha virt. eigenvalues -- 3.21233 3.26298 3.29375 3.34695 3.38806 Alpha virt. eigenvalues -- 3.40742 3.47937 3.51329 3.52447 3.55470 Alpha virt. eigenvalues -- 3.73499 3.90309 4.17612 4.21147 4.39271 Alpha virt. eigenvalues -- 5.03687 5.40760 5.74943 6.87717 6.98868 Alpha virt. eigenvalues -- 7.02721 7.15415 7.31669 7.91469 17.32764 Alpha virt. eigenvalues -- 17.37050 17.55813 23.83065 23.93768 49.93795 Alpha virt. eigenvalues -- 189.07379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002733 0.086331 0.080952 -0.005809 -0.005329 -0.033037 2 C 0.086331 5.316221 0.036505 -0.006641 0.364718 0.418327 3 S 0.080952 0.036505 15.914866 0.274858 -0.042024 -0.044077 4 H -0.005809 -0.006641 0.274858 0.647915 -0.008262 0.005147 5 H -0.005329 0.364718 -0.042024 -0.008262 0.588917 -0.030940 6 H -0.033037 0.418327 -0.044077 0.005147 -0.030940 0.541310 7 O 0.182261 0.036915 -0.065423 -0.000339 0.003987 -0.006283 8 H -0.011579 -0.030602 0.036301 -0.001617 0.000642 -0.000661 9 H 0.387038 0.005427 -0.029631 0.003201 -0.005093 0.006361 10 H 0.430336 -0.058344 0.017807 -0.000080 -0.001687 -0.006204 7 8 9 10 1 C 0.182261 -0.011579 0.387038 0.430336 2 C 0.036915 -0.030602 0.005427 -0.058344 3 S -0.065423 0.036301 -0.029631 0.017807 4 H -0.000339 -0.001617 0.003201 -0.000080 5 H 0.003987 0.000642 -0.005093 -0.001687 6 H -0.006283 -0.000661 0.006361 -0.006204 7 O 8.076415 0.277473 -0.048264 -0.058272 8 H 0.277473 0.457054 -0.006084 0.009452 9 H -0.048264 -0.006084 0.632792 -0.048597 10 H -0.058272 0.009452 -0.048597 0.603451 Mulliken charges: 1 1 C -0.113896 2 C -0.168858 3 S -0.180135 4 H 0.091627 5 H 0.135071 6 H 0.150057 7 O -0.398473 8 H 0.269620 9 H 0.102849 10 H 0.112136 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101090 2 C 0.116270 3 S -0.088508 7 O -0.128852 APT charges: 1 1 C 0.428294 2 C 0.148546 3 S -0.139699 4 H 0.020739 5 H -0.036067 6 H -0.005431 7 O -0.606908 8 H 0.282346 9 H -0.063563 10 H -0.028257 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.336474 2 C 0.107048 3 S -0.118960 7 O -0.324562 Electronic spatial extent (au): = 441.3639 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6584 Y= 1.5289 Z= 1.0914 Tot= 1.9906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6592 YY= -31.7007 ZZ= -31.3744 XY= 2.8392 XZ= -0.7050 YZ= -0.5336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4144 YY= 2.5441 ZZ= 2.8704 XY= 2.8392 XZ= -0.7050 YZ= -0.5336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8125 YYY= -2.9593 ZZZ= 0.7817 XYY= 2.4109 XXY= 4.5160 XXZ= 5.2191 XZZ= -1.4247 YZZ= -0.0548 YYZ= -0.2027 XYZ= -0.4141 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.3342 YYYY= -124.9069 ZZZZ= -64.5606 XXXY= 19.4810 XXXZ= -6.9492 YYYX= -7.1494 YYYZ= 1.7999 ZZZX= -3.1895 ZZZY= -1.2433 XXYY= -89.8924 XXZZ= -75.2519 YYZZ= -34.7207 XXYZ= -1.9947 YYXZ= -1.6006 ZZXY= 0.1038 N-N= 1.675294927856D+02 E-N=-1.644894565081D+03 KE= 5.521012734970D+02 Exact polarizability: 58.484 2.860 50.045 -0.835 -0.419 45.154 Approx polarizability: 77.517 5.532 72.628 -3.340 -0.429 69.574 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002897417 -0.002691979 0.001681288 2 6 -0.000807946 0.003204179 -0.002169996 3 16 0.000071467 0.000035101 -0.000064292 4 1 -0.000004695 -0.000006038 0.000046932 5 1 0.000986020 -0.003094066 -0.001297432 6 1 -0.000307884 -0.000125310 0.003481513 7 8 0.000095371 -0.000003513 -0.000040578 8 1 -0.000056752 -0.000021773 0.000023294 9 1 -0.000005877 0.000002925 -0.000679746 10 1 0.002927713 0.002700473 -0.000980983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481513 RMS 0.001590318 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.4950068649 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000091 0.000203 -0.000120 Rot= 1.000000 0.000034 -0.000017 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315897170 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23736205D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.33D+01 1.92D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.88D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.13D-04 3.24D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.78D-07 1.55D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.78D-10 4.06D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.27D-13 1.27D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.99D-16 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85805 -19.12755 -10.23065 -10.21589 -7.94439 Alpha occ. eigenvalues -- -5.90819 -5.90467 -5.89840 -1.03155 -0.80629 Alpha occ. eigenvalues -- -0.71127 -0.62144 -0.52134 -0.47662 -0.45411 Alpha occ. eigenvalues -- -0.43448 -0.39090 -0.35779 -0.33456 -0.28976 Alpha occ. eigenvalues -- -0.25857 Alpha virt. eigenvalues -- -0.01284 0.00231 0.01902 0.02287 0.03154 Alpha virt. eigenvalues -- 0.04895 0.06408 0.06530 0.07294 0.08570 Alpha virt. eigenvalues -- 0.09378 0.10625 0.12019 0.13092 0.15512 Alpha virt. eigenvalues -- 0.16666 0.17578 0.18843 0.21047 0.21958 Alpha virt. eigenvalues -- 0.23825 0.24182 0.26874 0.27545 0.29674 Alpha virt. eigenvalues -- 0.31093 0.31397 0.33263 0.34800 0.36996 Alpha virt. eigenvalues -- 0.40480 0.41707 0.43498 0.45680 0.49202 Alpha virt. eigenvalues -- 0.50524 0.52258 0.55427 0.59636 0.60189 Alpha virt. eigenvalues -- 0.62742 0.64460 0.67251 0.68516 0.70384 Alpha virt. eigenvalues -- 0.76727 0.78398 0.82019 0.85841 0.88484 Alpha virt. eigenvalues -- 0.92996 0.96790 1.02577 1.05292 1.08228 Alpha virt. eigenvalues -- 1.10853 1.17072 1.20302 1.23602 1.30058 Alpha virt. eigenvalues -- 1.31349 1.39270 1.45797 1.46739 1.50554 Alpha virt. eigenvalues -- 1.51999 1.59701 1.66809 1.68633 1.72032 Alpha virt. eigenvalues -- 1.74895 1.77937 1.80691 1.86921 1.88560 Alpha virt. eigenvalues -- 1.95013 2.04193 2.07917 2.10573 2.14706 Alpha virt. eigenvalues -- 2.17116 2.19969 2.24092 2.24844 2.26055 Alpha virt. eigenvalues -- 2.29773 2.31962 2.33436 2.37624 2.41322 Alpha virt. eigenvalues -- 2.46100 2.52795 2.62136 2.69627 2.71368 Alpha virt. eigenvalues -- 2.74286 2.78336 2.81247 2.96959 3.13681 Alpha virt. eigenvalues -- 3.21081 3.26332 3.29498 3.34823 3.38804 Alpha virt. eigenvalues -- 3.40855 3.47916 3.51447 3.52493 3.55411 Alpha virt. eigenvalues -- 3.73568 3.90062 4.17811 4.19713 4.39039 Alpha virt. eigenvalues -- 5.03701 5.40715 5.74790 6.87689 6.98877 Alpha virt. eigenvalues -- 7.02733 7.15320 7.31642 7.91468 17.32759 Alpha virt. eigenvalues -- 17.37045 17.55801 23.83177 23.92912 49.93778 Alpha virt. eigenvalues -- 189.07380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008799 0.085040 0.081560 -0.005807 -0.005293 -0.033243 2 C 0.085040 5.316352 0.035840 -0.006586 0.364833 0.418742 3 S 0.081560 0.035840 15.915196 0.274801 -0.042015 -0.044107 4 H -0.005807 -0.006586 0.274801 0.647925 -0.008269 0.005151 5 H -0.005293 0.364833 -0.042015 -0.008269 0.588772 -0.030975 6 H -0.033243 0.418742 -0.044107 0.005151 -0.030975 0.541153 7 O 0.181643 0.036943 -0.065480 -0.000334 0.003983 -0.006233 8 H -0.011510 -0.030692 0.036394 -0.001621 0.000638 -0.000681 9 H 0.386164 0.005894 -0.029675 0.003188 -0.005091 0.006363 10 H 0.430000 -0.058916 0.017787 -0.000080 -0.001706 -0.006240 7 8 9 10 1 C 0.181643 -0.011510 0.386164 0.430000 2 C 0.036943 -0.030692 0.005894 -0.058916 3 S -0.065480 0.036394 -0.029675 0.017787 4 H -0.000334 -0.001621 0.003188 -0.000080 5 H 0.003983 0.000638 -0.005091 -0.001706 6 H -0.006233 -0.000681 0.006363 -0.006240 7 O 8.076364 0.277354 -0.048074 -0.058563 8 H 0.277354 0.457135 -0.006106 0.009377 9 H -0.048074 -0.006106 0.632054 -0.048218 10 H -0.058563 0.009377 -0.048218 0.603889 Mulliken charges: 1 1 C -0.117355 2 C -0.167451 3 S -0.180302 4 H 0.091633 5 H 0.135124 6 H 0.150069 7 O -0.397604 8 H 0.269713 9 H 0.103503 10 H 0.112670 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098818 2 C 0.117742 3 S -0.088669 7 O -0.127891 APT charges: 1 1 C 0.432309 2 C 0.148111 3 S -0.140718 4 H 0.020822 5 H -0.035742 6 H -0.005013 7 O -0.607392 8 H 0.282182 9 H -0.063190 10 H -0.031369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337751 2 C 0.107355 3 S -0.119896 7 O -0.325210 Electronic spatial extent (au): = 441.5033 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6656 Y= 1.5222 Z= 1.0939 Tot= 1.9892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6810 YY= -31.7129 ZZ= -31.3724 XY= 2.8212 XZ= -0.7031 YZ= -0.5345 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4256 YY= 2.5426 ZZ= 2.8830 XY= 2.8212 XZ= -0.7031 YZ= -0.5345 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7162 YYY= -3.0057 ZZZ= 0.8024 XYY= 2.3763 XXY= 4.4808 XXZ= 5.2113 XZZ= -1.4431 YZZ= -0.0649 YYZ= -0.2072 XYZ= -0.4162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.7534 YYYY= -125.0744 ZZZZ= -64.4526 XXXY= 19.3115 XXXZ= -6.9578 YYYX= -7.3013 YYYZ= 1.7937 ZZZX= -3.1525 ZZZY= -1.2248 XXYY= -89.9830 XXZZ= -75.2978 YYZZ= -34.7278 XXYZ= -2.0039 YYXZ= -1.6035 ZZXY= 0.0534 N-N= 1.674950068649D+02 E-N=-1.644815732418D+03 KE= 5.520891827810D+02 Exact polarizability: 58.705 3.003 50.155 -0.860 -0.441 45.097 Approx polarizability: 77.805 5.725 72.795 -3.369 -0.468 69.493 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003488483 0.003126413 -0.002114353 2 6 -0.000689657 0.002950317 -0.001517096 3 16 -0.000004926 -0.000024607 -0.000031354 4 1 -0.000010789 -0.000003569 0.000032415 5 1 0.000915293 -0.002822084 -0.001151900 6 1 -0.000223913 -0.000097848 0.002627703 7 8 -0.000113000 -0.000020944 0.000056380 8 1 0.000078646 0.000014146 -0.000029529 9 1 -0.000018735 -0.000019830 0.001001682 10 1 -0.003421403 -0.003101994 0.001126052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488483 RMS 0.001618809 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.6104355026 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000091 -0.000203 0.000120 Rot= 1.000000 -0.000034 0.000017 0.000011 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315895622 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23573184D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.29D+01 1.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.78D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.11D-04 3.14D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.51D-07 1.51D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.29D-10 4.03D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.88D-13 1.23D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.70D-16 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85789 -19.12731 -10.22937 -10.21411 -7.94424 Alpha occ. eigenvalues -- -5.90804 -5.90452 -5.89825 -1.03132 -0.80680 Alpha occ. eigenvalues -- -0.71191 -0.62297 -0.52121 -0.47770 -0.45497 Alpha occ. eigenvalues -- -0.43505 -0.39147 -0.35800 -0.33502 -0.28950 Alpha occ. eigenvalues -- -0.25848 Alpha virt. eigenvalues -- -0.01270 0.00238 0.01938 0.02311 0.03156 Alpha virt. eigenvalues -- 0.04925 0.06423 0.06547 0.07313 0.08570 Alpha virt. eigenvalues -- 0.09405 0.10659 0.12088 0.13114 0.15632 Alpha virt. eigenvalues -- 0.16813 0.17617 0.18925 0.21051 0.21948 Alpha virt. eigenvalues -- 0.23830 0.24303 0.26907 0.27572 0.29691 Alpha virt. eigenvalues -- 0.31067 0.31405 0.33249 0.34798 0.36976 Alpha virt. eigenvalues -- 0.40472 0.41722 0.43543 0.45686 0.49243 Alpha virt. eigenvalues -- 0.50553 0.52335 0.55625 0.59828 0.60222 Alpha virt. eigenvalues -- 0.63147 0.64388 0.67298 0.68997 0.70476 Alpha virt. eigenvalues -- 0.76727 0.78378 0.82015 0.85759 0.88486 Alpha virt. eigenvalues -- 0.93067 0.96852 1.02635 1.05312 1.08249 Alpha virt. eigenvalues -- 1.10907 1.17107 1.20320 1.23598 1.30002 Alpha virt. eigenvalues -- 1.31360 1.39290 1.45833 1.46778 1.50602 Alpha virt. eigenvalues -- 1.52157 1.60017 1.66930 1.68684 1.72201 Alpha virt. eigenvalues -- 1.75115 1.78151 1.80845 1.87024 1.88921 Alpha virt. eigenvalues -- 1.95269 2.04629 2.08350 2.10743 2.15340 Alpha virt. eigenvalues -- 2.17329 2.20411 2.24539 2.25704 2.26582 Alpha virt. eigenvalues -- 2.30046 2.32665 2.33780 2.37942 2.41891 Alpha virt. eigenvalues -- 2.46674 2.53201 2.62134 2.69492 2.71444 Alpha virt. eigenvalues -- 2.74214 2.78377 2.81291 2.97067 3.13694 Alpha virt. eigenvalues -- 3.21361 3.26210 3.29574 3.34727 3.38798 Alpha virt. eigenvalues -- 3.40763 3.47544 3.51204 3.52436 3.55500 Alpha virt. eigenvalues -- 3.73773 3.90457 4.20045 4.21441 4.39731 Alpha virt. eigenvalues -- 5.03692 5.40782 5.74974 6.87730 6.98878 Alpha virt. eigenvalues -- 7.02742 7.15443 7.31681 7.91450 17.32778 Alpha virt. eigenvalues -- 17.37058 17.55811 23.84576 23.94203 49.93806 Alpha virt. eigenvalues -- 189.07356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000723 0.088226 0.080313 -0.005905 -0.004964 -0.032932 2 C 0.088226 5.305846 0.038753 -0.006306 0.365479 0.419869 3 S 0.080313 0.038753 15.913628 0.274836 -0.041590 -0.043940 4 H -0.005905 -0.006306 0.274836 0.647682 -0.008295 0.005175 5 H -0.004964 0.365479 -0.041590 -0.008295 0.588767 -0.031483 6 H -0.032932 0.419869 -0.043940 0.005175 -0.031483 0.541092 7 O 0.182302 0.036991 -0.065464 -0.000331 0.003965 -0.006269 8 H -0.011593 -0.030573 0.036304 -0.001617 0.000648 -0.000685 9 H 0.387428 0.005124 -0.029583 0.003185 -0.005101 0.006374 10 H 0.430133 -0.058033 0.017800 -0.000079 -0.001668 -0.006219 7 8 9 10 1 C 0.182302 -0.011593 0.387428 0.430133 2 C 0.036991 -0.030573 0.005124 -0.058033 3 S -0.065464 0.036304 -0.029583 0.017800 4 H -0.000331 -0.001617 0.003185 -0.000079 5 H 0.003965 0.000648 -0.005101 -0.001668 6 H -0.006269 -0.000685 0.006374 -0.006219 7 O 8.076660 0.277513 -0.048293 -0.058249 8 H 0.277513 0.457011 -0.006074 0.009460 9 H -0.048293 -0.006074 0.632972 -0.048640 10 H -0.058249 0.009460 -0.048640 0.603639 Mulliken charges: 1 1 C -0.113731 2 C -0.165375 3 S -0.181057 4 H 0.091656 5 H 0.134242 6 H 0.149016 7 O -0.398824 8 H 0.269607 9 H 0.102609 10 H 0.111856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100735 2 C 0.117883 3 S -0.089400 7 O -0.129218 APT charges: 1 1 C 0.429655 2 C 0.142918 3 S -0.139294 4 H 0.020903 5 H -0.033783 6 H -0.003851 7 O -0.606840 8 H 0.282400 9 H -0.063758 10 H -0.028351 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337547 2 C 0.105285 3 S -0.118391 7 O -0.324440 Electronic spatial extent (au): = 441.1414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6567 Y= 1.5373 Z= 1.0881 Tot= 1.9946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6595 YY= -31.6727 ZZ= -31.3641 XY= 2.8419 XZ= -0.7054 YZ= -0.5407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4274 YY= 2.5595 ZZ= 2.8680 XY= 2.8419 XZ= -0.7054 YZ= -0.5407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8249 YYY= -2.8581 ZZZ= 0.7647 XYY= 2.4208 XXY= 4.5430 XXZ= 5.2032 XZZ= -1.4295 YZZ= -0.0291 YYZ= -0.2327 XYZ= -0.4107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.4092 YYYY= -124.5214 ZZZZ= -64.4182 XXXY= 19.4577 XXXZ= -6.9651 YYYX= -7.1326 YYYZ= 1.7304 ZZZX= -3.2076 ZZZY= -1.2456 XXYY= -89.8386 XXZZ= -75.2157 YYZZ= -34.6136 XXYZ= -2.0112 YYXZ= -1.5954 ZZXY= 0.0944 N-N= 1.676104355026D+02 E-N=-1.645075812002D+03 KE= 5.521276810225D+02 Exact polarizability: 58.419 2.861 49.822 -0.810 -0.411 44.989 Approx polarizability: 77.394 5.552 72.317 -3.301 -0.457 69.293 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003650478 -0.003278369 0.002152761 2 6 0.000708831 -0.003035667 0.001544333 3 16 0.000006262 0.000023992 0.000031705 4 1 0.000011504 0.000002906 -0.000031709 5 1 -0.000941387 0.002904941 0.001186252 6 1 0.000228762 0.000098057 -0.002689885 7 8 0.000114172 0.000024844 -0.000055367 8 1 -0.000077818 -0.000013710 0.000029945 9 1 0.000020631 0.000022916 -0.000991301 10 1 0.003579521 0.003250091 -0.001176734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650478 RMS 0.001679398 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5541035899 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000059 0.000113 0.000224 Rot= 1.000000 -0.000091 -0.000001 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315894454 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23591760D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.17D+00 5.77D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.84D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.06D-04 3.20D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.28D-07 1.48D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.12D-10 3.88D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 7.83D-13 1.29D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.69D-16 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85798 -19.12748 -10.23006 -10.21496 -7.94432 Alpha occ. eigenvalues -- -5.90812 -5.90460 -5.89833 -1.03149 -0.80655 Alpha occ. eigenvalues -- -0.71155 -0.62235 -0.52147 -0.47648 -0.45444 Alpha occ. eigenvalues -- -0.43486 -0.39188 -0.35777 -0.33475 -0.28964 Alpha occ. eigenvalues -- -0.25848 Alpha virt. eigenvalues -- -0.01289 0.00238 0.01926 0.02299 0.03157 Alpha virt. eigenvalues -- 0.04911 0.06414 0.06535 0.07296 0.08576 Alpha virt. eigenvalues -- 0.09409 0.10628 0.12065 0.13112 0.15552 Alpha virt. eigenvalues -- 0.16724 0.17600 0.18857 0.21055 0.21968 Alpha virt. eigenvalues -- 0.23829 0.24249 0.26885 0.27559 0.29692 Alpha virt. eigenvalues -- 0.31065 0.31411 0.33250 0.34805 0.37001 Alpha virt. eigenvalues -- 0.40476 0.41706 0.43538 0.45662 0.49233 Alpha virt. eigenvalues -- 0.50503 0.52325 0.55527 0.59669 0.60210 Alpha virt. eigenvalues -- 0.62911 0.64413 0.67257 0.68800 0.70494 Alpha virt. eigenvalues -- 0.76766 0.78391 0.82011 0.85820 0.88485 Alpha virt. eigenvalues -- 0.93012 0.96811 1.02586 1.05299 1.08240 Alpha virt. eigenvalues -- 1.10892 1.17055 1.20304 1.23585 1.30035 Alpha virt. eigenvalues -- 1.31384 1.39292 1.45806 1.46752 1.50566 Alpha virt. eigenvalues -- 1.52072 1.59893 1.66888 1.68657 1.72068 Alpha virt. eigenvalues -- 1.75007 1.78076 1.80677 1.86966 1.88759 Alpha virt. eigenvalues -- 1.95074 2.04353 2.08090 2.10679 2.15148 Alpha virt. eigenvalues -- 2.17169 2.20253 2.24207 2.25316 2.26116 Alpha virt. eigenvalues -- 2.30020 2.32341 2.33775 2.37770 2.41658 Alpha virt. eigenvalues -- 2.46267 2.53091 2.62147 2.69568 2.71315 Alpha virt. eigenvalues -- 2.74304 2.78409 2.81289 2.96979 3.13623 Alpha virt. eigenvalues -- 3.21318 3.26203 3.29616 3.34717 3.38805 Alpha virt. eigenvalues -- 3.40861 3.47670 3.51308 3.52503 3.55438 Alpha virt. eigenvalues -- 3.73663 3.90215 4.19070 4.20525 4.39405 Alpha virt. eigenvalues -- 5.03682 5.40730 5.74876 6.87709 6.98869 Alpha virt. eigenvalues -- 7.02722 7.15386 7.31656 7.91449 17.32766 Alpha virt. eigenvalues -- 17.37049 17.55802 23.83926 23.93499 49.93785 Alpha virt. eigenvalues -- 189.07356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004646 0.087153 0.080747 -0.005782 -0.005413 -0.032619 2 C 0.087153 5.308908 0.037668 -0.006612 0.365244 0.419409 3 S 0.080747 0.037668 15.914414 0.274982 -0.042048 -0.043782 4 H -0.005782 -0.006612 0.274982 0.647521 -0.008250 0.005186 5 H -0.005413 0.365244 -0.042048 -0.008250 0.589126 -0.031248 6 H -0.032619 0.419409 -0.043782 0.005186 -0.031248 0.540742 7 O 0.181882 0.037302 -0.065449 -0.000333 0.003984 -0.006250 8 H -0.011592 -0.030648 0.036357 -0.001617 0.000639 -0.000699 9 H 0.387026 0.005286 -0.029624 0.003180 -0.005098 0.006377 10 H 0.429944 -0.058372 0.017798 -0.000079 -0.001696 -0.006229 7 8 9 10 1 C 0.181882 -0.011592 0.387026 0.429944 2 C 0.037302 -0.030648 0.005286 -0.058372 3 S -0.065449 0.036357 -0.029624 0.017798 4 H -0.000333 -0.001617 0.003180 -0.000079 5 H 0.003984 0.000639 -0.005098 -0.001696 6 H -0.006250 -0.000699 0.006377 -0.006229 7 O 8.076421 0.277431 -0.048221 -0.058414 8 H 0.277431 0.457097 -0.006103 0.009426 9 H -0.048221 -0.006103 0.632513 -0.048406 10 H -0.058414 0.009426 -0.048406 0.603737 Mulliken charges: 1 1 C -0.115991 2 C -0.165339 3 S -0.181063 4 H 0.091803 5 H 0.134760 6 H 0.149114 7 O -0.398352 8 H 0.269709 9 H 0.103069 10 H 0.112290 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099369 2 C 0.118535 3 S -0.089260 7 O -0.128643 APT charges: 1 1 C 0.431670 2 C 0.145932 3 S -0.140389 4 H 0.021201 5 H -0.035921 6 H -0.003640 7 O -0.607837 8 H 0.282379 9 H -0.063545 10 H -0.029850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.338275 2 C 0.106371 3 S -0.119188 7 O -0.325457 Electronic spatial extent (au): = 441.3323 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6607 Y= 1.5267 Z= 1.0874 Tot= 1.9875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6662 YY= -31.6992 ZZ= -31.3681 XY= 2.8289 XZ= -0.7075 YZ= -0.5417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4217 YY= 2.5453 ZZ= 2.8764 XY= 2.8289 XZ= -0.7075 YZ= -0.5417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7785 YYY= -2.9570 ZZZ= 0.7573 XYY= 2.3988 XXY= 4.5096 XXZ= 5.1982 XZZ= -1.4376 YZZ= -0.0558 YYZ= -0.2336 XYZ= -0.4149 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5610 YYYY= -124.9611 ZZZZ= -64.3439 XXXY= 19.3974 XXXZ= -6.9739 YYYX= -7.2151 YYYZ= 1.7172 ZZZX= -3.1888 ZZZY= -1.2773 XXYY= -89.9342 XXZZ= -75.2287 YYZZ= -34.6772 XXYZ= -2.0268 YYXZ= -1.6061 ZZXY= 0.0787 N-N= 1.675541035899D+02 E-N=-1.644948047364D+03 KE= 5.521085008216D+02 Exact polarizability: 58.559 2.915 50.098 -0.826 -0.376 44.953 Approx polarizability: 77.609 5.605 72.710 -3.339 -0.399 69.257 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180522 -0.000094800 0.000674183 2 6 -0.001629490 0.003586882 0.006371595 3 16 -0.000037505 -0.000038639 0.000085909 4 1 0.000032934 0.000007875 -0.000103175 5 1 0.001243420 -0.003906855 -0.001495744 6 1 0.000384244 0.000317141 -0.004905123 7 8 0.000007781 -0.000033301 -0.000047195 8 1 0.000005655 -0.000003154 0.000010220 9 1 0.000026297 0.000033866 -0.000539612 10 1 0.000147185 0.000130985 -0.000051057 ------------------------------------------------------------------- Cartesian Forces: Max 0.006371595 RMS 0.001828749 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5513108764 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000059 -0.000113 -0.000224 Rot= 1.000000 0.000091 0.000001 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315894664 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23714651D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.31D+01 1.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.15D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.01D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.19D-04 3.18D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 8.04D-07 1.58D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.99D-10 4.22D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.36D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 7.05D-16 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85797 -19.12738 -10.22997 -10.21503 -7.94431 Alpha occ. eigenvalues -- -5.90811 -5.90459 -5.89832 -1.03137 -0.80655 Alpha occ. eigenvalues -- -0.71162 -0.62208 -0.52108 -0.47784 -0.45460 Alpha occ. eigenvalues -- -0.43470 -0.39048 -0.35801 -0.33484 -0.28962 Alpha occ. eigenvalues -- -0.25857 Alpha virt. eigenvalues -- -0.01266 0.00231 0.01914 0.02299 0.03152 Alpha virt. eigenvalues -- 0.04909 0.06416 0.06541 0.07310 0.08562 Alpha virt. eigenvalues -- 0.09374 0.10656 0.12041 0.13095 0.15589 Alpha virt. eigenvalues -- 0.16760 0.17594 0.18910 0.21043 0.21938 Alpha virt. eigenvalues -- 0.23826 0.24238 0.26896 0.27557 0.29674 Alpha virt. eigenvalues -- 0.31093 0.31392 0.33261 0.34794 0.36971 Alpha virt. eigenvalues -- 0.40476 0.41724 0.43502 0.45705 0.49211 Alpha virt. eigenvalues -- 0.50574 0.52267 0.55530 0.59786 0.60203 Alpha virt. eigenvalues -- 0.62965 0.64434 0.67279 0.68734 0.70372 Alpha virt. eigenvalues -- 0.76688 0.78384 0.82024 0.85782 0.88485 Alpha virt. eigenvalues -- 0.93052 0.96831 1.02625 1.05306 1.08237 Alpha virt. eigenvalues -- 1.10869 1.17125 1.20317 1.23614 1.30026 Alpha virt. eigenvalues -- 1.31326 1.39267 1.45824 1.46765 1.50589 Alpha virt. eigenvalues -- 1.52084 1.59822 1.66851 1.68659 1.72161 Alpha virt. eigenvalues -- 1.75004 1.78009 1.80859 1.86985 1.88713 Alpha virt. eigenvalues -- 1.95209 2.04461 2.08187 2.10642 2.14893 Alpha virt. eigenvalues -- 2.17261 2.20137 2.24400 2.25132 2.26629 Alpha virt. eigenvalues -- 2.29831 2.32274 2.33457 2.37806 2.41542 Alpha virt. eigenvalues -- 2.46511 2.52905 2.62122 2.69561 2.71495 Alpha virt. eigenvalues -- 2.74195 2.78298 2.81243 2.97047 3.13742 Alpha virt. eigenvalues -- 3.21122 3.26352 3.29468 3.34828 3.38809 Alpha virt. eigenvalues -- 3.40750 3.47784 3.51341 3.52431 3.55462 Alpha virt. eigenvalues -- 3.73666 3.90304 4.18801 4.20599 4.39394 Alpha virt. eigenvalues -- 5.03711 5.40766 5.74887 6.87711 6.98886 Alpha virt. eigenvalues -- 7.02753 7.15378 7.31667 7.91469 17.32771 Alpha virt. eigenvalues -- 17.37053 17.55809 23.83855 23.93598 49.93799 Alpha virt. eigenvalues -- 189.07381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004876 0.086115 0.081125 -0.005930 -0.004840 -0.033553 2 C 0.086115 5.313275 0.036921 -0.006278 0.365061 0.419200 3 S 0.081125 0.036921 15.914405 0.274654 -0.041552 -0.044259 4 H -0.005930 -0.006278 0.274654 0.648085 -0.008315 0.005140 5 H -0.004840 0.365061 -0.041552 -0.008315 0.588425 -0.031209 6 H -0.033553 0.419200 -0.044259 0.005140 -0.031209 0.541527 7 O 0.182072 0.036627 -0.065493 -0.000332 0.003964 -0.006255 8 H -0.011512 -0.030616 0.036340 -0.001621 0.000646 -0.000666 9 H 0.386557 0.005738 -0.029635 0.003192 -0.005095 0.006360 10 H 0.430211 -0.058591 0.017787 -0.000081 -0.001678 -0.006229 7 8 9 10 1 C 0.182072 -0.011512 0.386557 0.430211 2 C 0.036627 -0.030616 0.005738 -0.058591 3 S -0.065493 0.036340 -0.029635 0.017787 4 H -0.000332 -0.001621 0.003192 -0.000081 5 H 0.003964 0.000646 -0.005095 -0.001678 6 H -0.006255 -0.000666 0.006360 -0.006229 7 O 8.076605 0.277436 -0.048148 -0.058401 8 H 0.277436 0.457052 -0.006078 0.009411 9 H -0.048148 -0.006078 0.632516 -0.048452 10 H -0.058401 0.009411 -0.048452 0.603756 Mulliken charges: 1 1 C -0.115121 2 C -0.167451 3 S -0.180294 4 H 0.091486 5 H 0.134592 6 H 0.149944 7 O -0.398076 8 H 0.269608 9 H 0.103045 10 H 0.112266 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100190 2 C 0.117085 3 S -0.088808 7 O -0.128468 APT charges: 1 1 C 0.430252 2 C 0.145154 3 S -0.139621 4 H 0.020524 5 H -0.033629 6 H -0.005252 7 O -0.606387 8 H 0.282200 9 H -0.063394 10 H -0.029847 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.337010 2 C 0.106273 3 S -0.119096 7 O -0.324187 Electronic spatial extent (au): = 441.3123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6614 Y= 1.5327 Z= 1.0947 Tot= 1.9963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6740 YY= -31.6865 ZZ= -31.3685 XY= 2.8346 XZ= -0.7010 YZ= -0.5333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4310 YY= 2.5565 ZZ= 2.8745 XY= 2.8346 XZ= -0.7010 YZ= -0.5333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7635 YYY= -2.9074 ZZZ= 0.8101 XYY= 2.3986 XXY= 4.5148 XXZ= 5.2166 XZZ= -1.4349 YZZ= -0.0384 YYZ= -0.2059 XYZ= -0.4119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5978 YYYY= -124.6361 ZZZZ= -64.5279 XXXY= 19.3739 XXXZ= -6.9488 YYYX= -7.2173 YYYZ= 1.8076 ZZZX= -3.1713 ZZZY= -1.1926 XXYY= -89.8866 XXZZ= -75.2845 YYZZ= -34.6646 XXYZ= -1.9880 YYXZ= -1.5928 ZZXY= 0.0696 N-N= 1.675513108764D+02 E-N=-1.644943434129D+03 KE= 5.521083774898D+02 Exact polarizability: 58.563 2.948 49.878 -0.844 -0.476 45.134 Approx polarizability: 77.586 5.669 72.402 -3.330 -0.525 69.532 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179281 0.000097056 -0.000678359 2 6 0.001663031 -0.003781903 -0.006211174 3 16 0.000039741 0.000039690 -0.000087064 4 1 -0.000031802 -0.000008384 0.000103990 5 1 -0.001294469 0.004077159 0.001552613 6 1 -0.000369671 -0.000298798 0.004690297 7 8 -0.000007548 0.000034080 0.000047352 8 1 -0.000004421 0.000003455 -0.000009687 9 1 -0.000026549 -0.000032641 0.000541749 10 1 -0.000147592 -0.000129713 0.000050283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006211174 RMS 0.001820676 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.6025810424 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= 0.000160 0.000146 -0.000020 Rot= 1.000000 -0.000015 -0.000001 -0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315862415 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23867132D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.29D+01 1.93D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.08D+00 5.76D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 9.97D-02 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.09D-04 3.21D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.69D-07 1.55D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.63D-10 4.13D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.12D-13 1.26D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.91D-16 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85786 -19.12683 -10.23019 -10.21504 -7.94421 Alpha occ. eigenvalues -- -5.90801 -5.90449 -5.89821 -1.03344 -0.80671 Alpha occ. eigenvalues -- -0.71200 -0.62274 -0.52219 -0.47724 -0.45484 Alpha occ. eigenvalues -- -0.43494 -0.39128 -0.35814 -0.33497 -0.29004 Alpha occ. eigenvalues -- -0.25843 Alpha virt. eigenvalues -- -0.01274 0.00250 0.01924 0.02318 0.03177 Alpha virt. eigenvalues -- 0.04919 0.06416 0.06541 0.07310 0.08572 Alpha virt. eigenvalues -- 0.09393 0.10653 0.12070 0.13118 0.15579 Alpha virt. eigenvalues -- 0.16747 0.17674 0.18983 0.21044 0.21956 Alpha virt. eigenvalues -- 0.23814 0.24234 0.26861 0.27563 0.29686 Alpha virt. eigenvalues -- 0.31075 0.31405 0.33262 0.34808 0.36991 Alpha virt. eigenvalues -- 0.40485 0.41715 0.43556 0.45681 0.49254 Alpha virt. eigenvalues -- 0.50565 0.52289 0.55788 0.59832 0.60274 Alpha virt. eigenvalues -- 0.62966 0.64417 0.67273 0.68759 0.70422 Alpha virt. eigenvalues -- 0.76737 0.78405 0.82004 0.85831 0.88489 Alpha virt. eigenvalues -- 0.93042 0.96794 1.02566 1.05284 1.08212 Alpha virt. eigenvalues -- 1.10856 1.17081 1.20269 1.23592 1.30026 Alpha virt. eigenvalues -- 1.31376 1.39422 1.45826 1.46771 1.50551 Alpha virt. eigenvalues -- 1.51981 1.59859 1.66872 1.68702 1.72172 Alpha virt. eigenvalues -- 1.75194 1.78073 1.80816 1.87050 1.88870 Alpha virt. eigenvalues -- 1.95359 2.04427 2.08293 2.10944 2.15153 Alpha virt. eigenvalues -- 2.17234 2.20184 2.24341 2.25322 2.26383 Alpha virt. eigenvalues -- 2.29968 2.32302 2.33625 2.37782 2.41616 Alpha virt. eigenvalues -- 2.46364 2.53066 2.62360 2.69610 2.71415 Alpha virt. eigenvalues -- 2.74260 2.78374 2.81286 2.98581 3.13686 Alpha virt. eigenvalues -- 3.21224 3.26278 3.29599 3.34794 3.38832 Alpha virt. eigenvalues -- 3.40820 3.47781 3.51345 3.52496 3.55545 Alpha virt. eigenvalues -- 3.73667 3.90216 4.18931 4.20537 4.39368 Alpha virt. eigenvalues -- 5.03707 5.41246 5.76912 6.87666 6.98736 Alpha virt. eigenvalues -- 7.02705 7.15411 7.31323 7.91460 17.32778 Alpha virt. eigenvalues -- 17.37061 17.55815 23.83871 23.93518 49.94315 Alpha virt. eigenvalues -- 189.07370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005258 0.086351 0.080997 -0.005944 -0.004953 -0.033165 2 C 0.086351 5.311093 0.037461 -0.006325 0.364980 0.419385 3 S 0.080997 0.037461 15.914182 0.274797 -0.041920 -0.044007 4 H -0.005944 -0.006325 0.274797 0.647900 -0.008272 0.005161 5 H -0.004953 0.364980 -0.041920 -0.008272 0.588816 -0.031218 6 H -0.033165 0.419385 -0.044007 0.005161 -0.031218 0.541083 7 O 0.182287 0.036735 -0.064886 -0.000339 0.004004 -0.006262 8 H -0.011721 -0.030090 0.035668 -0.001603 0.000622 -0.000653 9 H 0.386837 0.005404 -0.029552 0.003184 -0.005112 0.006371 10 H 0.430114 -0.058493 0.017744 -0.000078 -0.001663 -0.006227 7 8 9 10 1 C 0.182287 -0.011721 0.386837 0.430114 2 C 0.036735 -0.030090 0.005404 -0.058493 3 S -0.064886 0.035668 -0.029552 0.017744 4 H -0.000339 -0.001603 0.003184 -0.000078 5 H 0.004004 0.000622 -0.005112 -0.001663 6 H -0.006262 -0.000653 0.006371 -0.006227 7 O 8.071669 0.279984 -0.048150 -0.058397 8 H 0.279984 0.455825 -0.005967 0.009379 9 H -0.048150 -0.005967 0.632208 -0.048371 10 H -0.058397 0.009379 -0.048371 0.603773 Mulliken charges: 1 1 C -0.116061 2 C -0.166500 3 S -0.180486 4 H 0.091521 5 H 0.134715 6 H 0.149531 7 O -0.396645 8 H 0.268556 9 H 0.103148 10 H 0.112220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099307 2 C 0.117746 3 S -0.088965 7 O -0.128089 APT charges: 1 1 C 0.432305 2 C 0.145393 3 S -0.139636 4 H 0.020807 5 H -0.034755 6 H -0.004416 7 O -0.608824 8 H 0.282235 9 H -0.063310 10 H -0.029800 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339195 2 C 0.106222 3 S -0.118829 7 O -0.326589 Electronic spatial extent (au): = 441.2719 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6524 Y= 1.5350 Z= 1.0911 Tot= 1.9931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6571 YY= -31.7034 ZZ= -31.3563 XY= 2.8251 XZ= -0.7032 YZ= -0.5364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4182 YY= 2.5355 ZZ= 2.8826 XY= 2.8251 XZ= -0.7032 YZ= -0.5364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8078 YYY= -2.9167 ZZZ= 0.7833 XYY= 2.4090 XXY= 4.4773 XXZ= 5.2099 XZZ= -1.4227 YZZ= -0.0604 YYZ= -0.2192 XYZ= -0.4122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5561 YYYY= -124.7649 ZZZZ= -64.4106 XXXY= 19.3541 XXXZ= -6.9543 YYYX= -7.2276 YYYZ= 1.7616 ZZZX= -3.1793 ZZZY= -1.2307 XXYY= -89.8490 XXZZ= -75.2389 YYZZ= -34.6400 XXYZ= -2.0103 YYXZ= -1.5995 ZZXY= 0.0658 N-N= 1.676025810424D+02 E-N=-1.645051050314D+03 KE= 5.521255858662D+02 Exact polarizability: 58.461 2.924 49.900 -0.828 -0.429 45.031 Approx polarizability: 77.373 5.602 72.397 -3.314 -0.464 69.373 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224346 0.000207512 -0.000054507 2 6 -0.000001649 -0.000061906 0.000000362 3 16 -0.000046663 0.000020721 0.000000954 4 1 0.000003374 -0.000000211 -0.000007141 5 1 0.000024962 0.000000286 -0.000001071 6 1 0.000000813 0.000008214 -0.000001547 7 8 0.007390481 0.006727970 -0.000903976 8 1 -0.007528853 -0.006777798 0.000962458 9 1 0.000019082 -0.000030783 -0.000047978 10 1 -0.000085894 -0.000094006 0.000052448 ------------------------------------------------------------------- Cartesian Forces: Max 0.007528853 RMS 0.002610087 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 152 basis functions, 230 primitive gaussians, 160 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 167.5032405853 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.34D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/13275/Gau-1622935.chk" B after Tr= -0.000160 -0.000146 0.000020 Rot= 1.000000 0.000015 0.000001 0.000043 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=83432620. 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(RB3LYP) = -553.315867014 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 152 NOA= 21 NOB= 21 NVA= 131 NVB= 131 **** Warning!!: The largest alpha MO coefficient is 0.23420364D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83404586. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.34D-15 3.03D-09 XBig12= 4.33D+01 1.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.34D-15 3.03D-09 XBig12= 6.24D+00 5.79D-01. 30 vectors produced by pass 2 Test12= 8.34D-15 3.03D-09 XBig12= 1.02D-01 6.82D-02. 30 vectors produced by pass 3 Test12= 8.34D-15 3.03D-09 XBig12= 3.16D-04 3.16D-03. 30 vectors produced by pass 4 Test12= 8.34D-15 3.03D-09 XBig12= 7.63D-07 1.51D-04. 20 vectors produced by pass 5 Test12= 8.34D-15 3.03D-09 XBig12= 9.48D-10 3.95D-06. 4 vectors produced by pass 6 Test12= 8.34D-15 3.03D-09 XBig12= 8.07D-13 1.28D-07. 2 vectors produced by pass 7 Test12= 8.34D-15 3.03D-09 XBig12= 6.82D-16 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 176 with 33 vectors. Isotropic polarizability for W= 0.000000 51.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -88.85808 -19.12800 -10.22985 -10.21496 -7.94442 Alpha occ. eigenvalues -- -5.90822 -5.90470 -5.89844 -1.02948 -0.80638 Alpha occ. eigenvalues -- -0.71118 -0.62167 -0.52035 -0.47708 -0.45421 Alpha occ. eigenvalues -- -0.43462 -0.39109 -0.35766 -0.33461 -0.28922 Alpha occ. eigenvalues -- -0.25862 Alpha virt. eigenvalues -- -0.01280 0.00218 0.01915 0.02279 0.03133 Alpha virt. eigenvalues -- 0.04901 0.06414 0.06536 0.07296 0.08568 Alpha virt. eigenvalues -- 0.09390 0.10630 0.12035 0.13087 0.15564 Alpha virt. eigenvalues -- 0.16734 0.17507 0.18800 0.21055 0.21951 Alpha virt. eigenvalues -- 0.23841 0.24251 0.26920 0.27553 0.29680 Alpha virt. eigenvalues -- 0.31085 0.31397 0.33250 0.34790 0.36982 Alpha virt. eigenvalues -- 0.40467 0.41715 0.43483 0.45684 0.49183 Alpha virt. eigenvalues -- 0.50512 0.52303 0.55260 0.59628 0.60167 Alpha virt. eigenvalues -- 0.62923 0.64430 0.67274 0.68756 0.70432 Alpha virt. eigenvalues -- 0.76715 0.78371 0.82030 0.85773 0.88482 Alpha virt. eigenvalues -- 0.93022 0.96847 1.02645 1.05320 1.08264 Alpha virt. eigenvalues -- 1.10905 1.17100 1.20354 1.23608 1.30035 Alpha virt. eigenvalues -- 1.31333 1.39143 1.45807 1.46748 1.50598 Alpha virt. eigenvalues -- 1.52180 1.59859 1.66868 1.68605 1.72059 Alpha virt. eigenvalues -- 1.74800 1.78015 1.80718 1.86887 1.88613 Alpha virt. eigenvalues -- 1.94923 2.04396 2.07974 2.10374 2.14914 Alpha virt. eigenvalues -- 2.17221 2.20209 2.24307 2.25279 2.26197 Alpha virt. eigenvalues -- 2.29861 2.32301 2.33574 2.37777 2.41573 Alpha virt. eigenvalues -- 2.46402 2.52925 2.61928 2.69520 2.71392 Alpha virt. eigenvalues -- 2.74250 2.78340 2.81256 2.95539 3.13694 Alpha virt. eigenvalues -- 3.21220 3.26259 3.29479 3.34748 3.38783 Alpha virt. eigenvalues -- 3.40793 3.47675 3.51305 3.52437 3.55363 Alpha virt. eigenvalues -- 3.73672 3.90311 4.18937 4.20584 4.39371 Alpha virt. eigenvalues -- 5.03692 5.40195 5.72959 6.87741 6.99006 Alpha virt. eigenvalues -- 7.02770 7.15341 7.31993 7.91458 17.32759 Alpha virt. eigenvalues -- 17.37042 17.55796 23.83883 23.93574 49.93316 Alpha virt. eigenvalues -- 189.07366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004229 0.086960 0.080867 -0.005771 -0.005305 -0.033016 2 C 0.086960 5.311092 0.037150 -0.006566 0.365339 0.419230 3 S 0.080867 0.037150 15.914612 0.274842 -0.041691 -0.044043 4 H -0.005771 -0.006566 0.274842 0.647706 -0.008292 0.005165 5 H -0.005305 0.365339 -0.041691 -0.008292 0.588705 -0.031240 6 H -0.033016 0.419230 -0.044043 0.005165 -0.031240 0.541152 7 O 0.181680 0.037183 -0.066058 -0.000326 0.003944 -0.006240 8 H -0.011392 -0.031159 0.037024 -0.001635 0.000663 -0.000713 9 H 0.386762 0.005597 -0.029705 0.003189 -0.005081 0.006367 10 H 0.430027 -0.058456 0.017839 -0.000081 -0.001711 -0.006232 7 8 9 10 1 C 0.181680 -0.011392 0.386762 0.430027 2 C 0.037183 -0.031159 0.005597 -0.058456 3 S -0.066058 0.037024 -0.029705 0.017839 4 H -0.000326 -0.001635 0.003189 -0.000081 5 H 0.003944 0.000663 -0.005081 -0.001711 6 H -0.006240 -0.000713 0.006367 -0.006232 7 O 8.081333 0.274888 -0.048219 -0.058413 8 H 0.274888 0.458364 -0.006212 0.009457 9 H -0.048219 -0.006212 0.632824 -0.048487 10 H -0.058413 0.009457 -0.048487 0.603719 Mulliken charges: 1 1 C -0.115041 2 C -0.166372 3 S -0.180838 4 H 0.091768 5 H 0.134668 6 H 0.149569 7 O -0.399772 8 H 0.270714 9 H 0.102965 10 H 0.112339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100262 2 C 0.117865 3 S -0.089069 7 O -0.129058 APT charges: 1 1 C 0.429597 2 C 0.145635 3 S -0.140387 4 H 0.020918 5 H -0.034758 6 H -0.004449 7 O -0.605391 8 H 0.282355 9 H -0.063630 10 H -0.029890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.336077 2 C 0.106428 3 S -0.119469 7 O -0.323036 Electronic spatial extent (au): = 441.3722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6700 Y= 1.5249 Z= 1.0909 Tot= 1.9910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6829 YY= -31.6820 ZZ= -31.3802 XY= 2.8386 XZ= -0.7053 YZ= -0.5387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4345 YY= 2.5663 ZZ= 2.8682 XY= 2.8386 XZ= -0.7053 YZ= -0.5387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7350 YYY= -2.9462 ZZZ= 0.7837 XYY= 2.3879 XXY= 4.5475 XXZ= 5.2047 XZZ= -1.4496 YZZ= -0.0335 YYZ= -0.2206 XYZ= -0.4146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.6003 YYYY= -124.8293 ZZZZ= -64.4597 XXXY= 19.4163 XXXZ= -6.9684 YYYX= -7.2044 YYYZ= 1.7624 ZZZX= -3.1810 ZZZY= -1.2393 XXYY= -89.9719 XXZZ= -75.2738 YYZZ= -34.7011 XXYZ= -2.0045 YYXZ= -1.5992 ZZXY= 0.0822 N-N= 1.675032405853D+02 E-N=-1.644841330847D+03 KE= 5.520915501176D+02 Exact polarizability: 58.663 2.938 50.077 -0.842 -0.422 45.054 Approx polarizability: 77.830 5.674 72.715 -3.355 -0.462 69.412 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223343 -0.000212707 0.000053660 2 6 0.000000587 0.000060840 -0.000001163 3 16 0.000049073 -0.000023069 -0.000000536 4 1 -0.000002694 -0.000000539 0.000007884 5 1 -0.000026018 -0.000001033 0.000000670 6 1 -0.000001863 -0.000009226 0.000001473 7 8 -0.006848758 -0.006261975 0.000834091 8 1 0.006985825 0.006321129 -0.000889685 9 1 -0.000018564 0.000031555 0.000047533 10 1 0.000085756 0.000095025 -0.000053928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006985825 RMS 0.002425502 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 22 Difference= 3.7914076235D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 1 ID= 18 Difference= 2.3979556755D-03 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 150.6891 246.0787 273.7206 Red. masses -- 3.5122 1.1081 2.3610 Frc consts -- 0.0470 0.0395 0.1042 IR Inten -- 5.5927 13.0614 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 -0.02 -0.01 -0.00 -0.14 -0.04 0.12 2 6 0.02 -0.14 -0.07 -0.00 -0.01 -0.04 0.03 0.02 -0.13 3 16 -0.14 0.06 0.04 -0.02 0.03 0.00 0.11 -0.01 0.04 4 1 -0.19 0.29 -0.00 0.67 -0.65 0.15 0.12 0.25 0.01 5 1 0.08 -0.05 -0.26 0.03 0.01 -0.07 -0.02 0.09 -0.36 6 1 0.11 -0.32 -0.07 -0.01 -0.05 -0.04 0.19 -0.21 -0.13 7 8 0.27 0.08 -0.08 0.03 -0.00 0.04 -0.12 0.04 -0.07 8 1 0.48 -0.16 -0.07 -0.06 0.06 -0.26 -0.15 0.05 -0.25 9 1 -0.21 -0.30 0.06 -0.08 0.01 -0.00 -0.43 -0.28 0.10 10 1 -0.09 0.07 0.34 -0.02 0.01 0.04 -0.03 -0.04 0.49 4 5 6 A A A Frequencies -- 446.9035 485.4896 636.6678 Red. masses -- 1.1775 2.0819 3.8142 Frc consts -- 0.1386 0.2891 0.9109 IR Inten -- 93.8550 34.2715 7.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.02 0.12 0.07 0.10 0.11 0.02 0.01 2 6 -0.05 0.04 -0.01 0.11 -0.10 0.04 0.20 0.28 -0.15 3 16 0.03 0.02 -0.01 -0.05 -0.01 -0.02 -0.14 -0.12 0.03 4 1 0.22 -0.15 0.03 0.08 -0.29 0.03 0.22 0.14 0.02 5 1 -0.01 0.02 0.08 0.03 0.03 -0.36 0.09 0.12 0.18 6 1 -0.06 0.12 -0.01 0.30 -0.48 0.03 0.13 0.51 -0.14 7 8 0.00 -0.01 -0.03 -0.12 0.08 -0.08 0.00 -0.02 -0.00 8 1 0.37 -0.31 0.80 -0.01 0.04 0.50 -0.01 0.03 0.20 9 1 -0.12 -0.08 -0.02 0.30 0.09 0.11 -0.22 -0.13 -0.02 10 1 -0.05 -0.04 0.06 0.09 0.05 -0.06 0.35 -0.11 0.38 7 8 9 A A A Frequencies -- 790.0183 892.4245 931.2309 Red. masses -- 1.4323 1.4408 1.8659 Frc consts -- 0.5267 0.6761 0.9533 IR Inten -- 0.5003 2.3771 22.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.10 0.18 0.08 0.04 2 6 -0.05 0.16 0.03 -0.11 0.08 0.02 -0.15 -0.06 -0.05 3 16 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.03 -0.00 4 1 -0.49 -0.44 0.03 0.53 0.47 -0.04 -0.02 -0.04 0.00 5 1 0.04 0.37 -0.45 -0.30 0.12 -0.22 -0.44 -0.16 -0.01 6 1 -0.07 -0.40 -0.01 0.28 -0.05 0.04 -0.36 0.04 -0.06 7 8 0.05 -0.06 -0.01 0.04 -0.07 -0.03 0.01 -0.06 -0.02 8 1 0.05 -0.07 -0.05 0.05 -0.09 -0.08 -0.20 0.21 0.17 9 1 0.02 -0.05 -0.01 0.38 0.06 0.12 -0.20 -0.24 -0.00 10 1 0.07 -0.07 0.02 -0.06 -0.03 -0.23 0.34 0.05 0.48 10 11 12 A A A Frequencies -- 1079.5468 1090.0633 1201.0374 Red. masses -- 4.2908 1.5522 1.1651 Frc consts -- 2.9463 1.0866 0.9902 IR Inten -- 95.1645 10.0029 25.8592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.35 0.02 0.01 0.00 -0.15 -0.03 0.05 -0.03 2 6 0.14 -0.06 0.06 -0.00 0.01 0.15 0.06 -0.01 0.07 3 16 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 0.00 -0.01 4 1 -0.07 -0.08 0.01 0.38 0.37 -0.04 0.10 0.09 -0.01 5 1 -0.03 -0.12 0.11 0.29 0.23 -0.18 -0.36 -0.10 -0.05 6 1 0.34 0.07 0.09 -0.05 -0.35 0.12 -0.16 -0.18 0.05 7 8 0.08 -0.26 -0.10 -0.00 0.01 0.04 -0.02 0.01 0.00 8 1 -0.20 0.09 0.14 -0.14 0.18 0.12 0.30 -0.38 -0.23 9 1 -0.32 0.13 -0.03 -0.23 -0.33 -0.17 -0.26 0.27 -0.04 10 1 -0.31 0.50 0.16 0.00 0.16 0.28 0.42 -0.40 0.05 13 14 15 A A A Frequencies -- 1221.3658 1313.2648 1373.7311 Red. masses -- 1.1833 1.2744 1.1822 Frc consts -- 1.0400 1.2950 1.3145 IR Inten -- 1.3921 16.3984 7.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.10 0.03 0.06 -0.03 0.02 -0.10 0.00 2 6 -0.03 -0.02 -0.02 -0.13 -0.05 -0.01 -0.02 0.02 0.03 3 16 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 4 1 0.13 0.14 -0.02 -0.08 -0.07 0.01 -0.01 -0.01 0.00 5 1 0.66 0.17 0.08 0.44 0.12 0.03 -0.14 -0.02 0.03 6 1 -0.55 -0.06 -0.06 0.69 0.24 0.07 0.26 -0.09 0.05 7 8 0.00 -0.02 -0.04 -0.02 0.00 0.01 0.04 0.01 -0.04 8 1 0.02 -0.04 -0.03 0.12 -0.16 -0.10 -0.27 0.38 0.21 9 1 -0.10 0.37 0.11 -0.12 0.02 -0.04 -0.52 0.57 -0.01 10 1 0.05 -0.05 -0.03 0.32 -0.21 0.11 -0.01 -0.12 -0.14 16 17 18 A A A Frequencies -- 1421.7958 1459.5804 1505.2174 Red. masses -- 1.2420 1.0965 1.0869 Frc consts -- 1.4793 1.3763 1.4510 IR Inten -- 57.3686 10.9721 1.7545 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 -0.00 -0.02 -0.01 0.00 -0.04 -0.05 -0.05 2 6 -0.01 0.01 0.01 0.03 -0.06 0.05 -0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 5 1 -0.07 0.04 -0.11 -0.05 0.21 -0.67 -0.02 -0.00 -0.03 6 1 0.06 0.08 0.02 -0.17 0.67 0.06 0.03 0.02 0.00 7 8 -0.06 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 8 1 0.28 -0.41 -0.21 -0.06 0.08 0.05 -0.02 0.01 0.01 9 1 -0.34 0.22 -0.03 -0.03 0.03 0.00 0.48 0.52 0.03 10 1 -0.41 0.57 0.06 0.02 -0.08 -0.05 0.05 0.14 0.69 19 20 21 A A A Frequencies -- 2657.4051 2978.1449 3052.8726 Red. masses -- 1.0385 1.0706 1.0703 Frc consts -- 4.3209 5.5945 5.8772 IR Inten -- 2.4248 54.8541 3.5429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.07 -0.04 -0.03 0.02 2 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 -0.03 3 16 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.07 0.14 0.99 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 5 1 0.00 -0.00 0.00 0.00 -0.03 -0.02 0.15 -0.48 -0.20 6 1 0.00 0.00 -0.02 0.01 0.00 -0.06 -0.05 -0.02 0.54 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 9 1 0.00 -0.00 0.00 -0.08 -0.05 0.97 -0.00 0.00 -0.11 10 1 -0.00 0.00 0.00 0.15 0.14 -0.07 0.44 0.41 -0.15 22 23 24 A A A Frequencies -- 3065.4090 3109.3740 3752.4384 Red. masses -- 1.0796 1.1075 1.0654 Frc consts -- 5.9771 6.3085 8.8391 IR Inten -- 36.1867 9.4081 43.5303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 2 6 0.01 -0.04 0.02 0.02 -0.05 -0.08 0.00 0.00 -0.00 3 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 5 1 -0.14 0.44 0.18 -0.19 0.60 0.23 -0.00 -0.00 0.00 6 1 0.03 0.02 -0.41 -0.06 -0.05 0.72 -0.00 -0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.04 0.01 8 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.74 0.67 -0.09 9 1 0.00 0.00 -0.15 -0.00 -0.01 0.08 -0.00 0.00 0.00 10 1 0.54 0.49 -0.18 -0.02 -0.02 0.01 0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 148.643729 530.100416 618.445290 X 0.999942 0.010474 -0.002662 Y -0.010522 0.999772 -0.018572 Z 0.002466 0.018599 0.999824 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58269 0.16339 0.14005 Rotational constants (GHZ): 12.14139 3.40453 2.91819 Zero-point vibrational energy 210150.8 (Joules/Mol) 50.22725 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 216.81 354.05 393.82 642.99 698.51 (Kelvin) 916.02 1136.66 1284.00 1339.83 1553.23 1568.36 1728.02 1757.27 1889.50 1976.49 2045.65 2100.01 2165.67 3823.41 4284.89 4392.40 4410.44 4473.70 5398.92 Zero-point correction= 0.080042 (Hartree/Particle) Thermal correction to Energy= 0.085412 Thermal correction to Enthalpy= 0.086356 Thermal correction to Gibbs Free Energy= 0.051653 Sum of electronic and zero-point Energies= -553.235918 Sum of electronic and thermal Energies= -553.230548 Sum of electronic and thermal Enthalpies= -553.229604 Sum of electronic and thermal Free Energies= -553.264307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.597 18.095 73.038 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.391 Vibrational 51.819 12.134 8.668 Vibration 1 0.618 1.902 2.664 Vibration 2 0.661 1.769 1.758 Vibration 3 0.676 1.722 1.573 Vibration 4 0.806 1.368 0.805 Vibration 5 0.842 1.282 0.695 Q Log10(Q) Ln(Q) Total Bot 0.174259D-23 -23.758804 -54.706668 Total V=0 0.114294D+14 13.058025 30.067213 Vib (Bot) 0.814207D-36 -36.089265 -83.098603 Vib (Bot) 1 0.134534D+01 0.128833 0.296648 Vib (Bot) 2 0.794590D+00 -0.099857 -0.229929 Vib (Bot) 3 0.704707D+00 -0.151992 -0.349974 Vib (Bot) 4 0.384685D+00 -0.414894 -0.955330 Vib (Bot) 5 0.342864D+00 -0.464878 -1.070421 Vib (V=0) 0.534028D+01 0.727564 1.675278 Vib (V=0) 1 0.193525D+01 0.286737 0.660237 Vib (V=0) 2 0.143881D+01 0.158005 0.363820 Vib (V=0) 3 0.136407D+01 0.134836 0.310471 Vib (V=0) 4 0.113086D+01 0.053408 0.122977 Vib (V=0) 5 0.110626D+01 0.043859 0.100988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432712 17.114452 Rotational 0.790221D+05 4.897749 11.277483 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000100 0.000000355 -0.000000068 2 6 -0.000000307 -0.000000199 0.000000039 3 16 0.000000245 -0.000000656 0.000000275 4 1 0.000000333 -0.000000351 0.000000334 5 1 -0.000000526 -0.000000261 -0.000000285 6 1 -0.000000469 -0.000000480 -0.000000072 7 8 0.000000377 0.000000281 0.000000059 8 1 0.000000586 0.000000201 0.000000314 9 1 0.000000138 0.000000554 -0.000000178 10 1 -0.000000279 0.000000556 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000656 RMS 0.000000351 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 1.2797237897000 0.5073345503089 0.3285845922821 C -0.0455239529517 0.9360402308544 -0.2879550059034 S -1.4065029614720 -0.2695724903933 0.0145573422051 H -1.5048550738164 -0.0696210130518 1.3411189615931 H -0.3480093337314 1.9201986272130 0.0714278945445 H 0.0400385278146 0.9793001970573 -1.3747401154021 O 1.7316681633123 -0.7449397292085 -0.1528565277846 H 1.0059566908144 -1.3753351973804 -0.0415606236734 H 1.1967543824944 0.5006696788405 1.4240105486378 H 2.0515417235949 1.2333778959520 0.0601031512968 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : C1 Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.894541 Inertia moments : X= 148.64373 , Y= 530.10042 , Z= 618.44529 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable CUBIC force constant i= 15,j= 20,k= 21 - Fjik is NULL while MEAN(Fijk,Fjik) = -0.70610875 cm^-1 WARNING: Unreliable CUBIC force constant i= 10,j= 10,k= 20 - Fjik is NULL while Fijk = 0.35638196 cm^-1 WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 18,l= 18 - Fjjii is NULL while Fiijj = 0.36867638 cm^-1 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 9,l= 9 - Fjjii = 0.04275004 while Fiijj is NULL Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 14,j= 23 - Pji(Y) is NULL while Pij(Y) = 0.00398358 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 13,j= 23 - Pji(Y) and Pij(Y) differ by 13.4% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 10,j= 23 - Pji(X) = 0.00383334 while Pij(X) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 9,j= 23 - Pji(X) is NULL while Pij(X) = 0.00387090 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 8,j= 24 - Pji(X) is NULL while Pij(X) = 0.00386783 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 8,j= 23 - Pji(X) and Pij(X) differ by 27.1% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 8,j= 23 - Pji(Y) and Pij(Y) differ by 10.6% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 3,j= 23 - Pji(X) and Pij(X) differ by 14.1% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 3,j= 17 - Pji(Y) = 0.00373303 while Pij(Y) is NULL ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 23| 22| 21| 20| 19| 18| 17| 16| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 15| 14| 13| 12| 11| 10| 9| 8| 7| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 6| 5| 4| 3| 2| 1| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.193169D-02 0.000000D+00 3 0.350137D-02 -0.332096D-01 0.000000D+00 4 0.182586D-02 0.284191D-01 0.109313D-02 0.000000D+00 5 0.574426D-02 -0.435340D-02 0.210662D-01 0.222458D-01 0.000000D+00 6 -0.104349D-02 -0.383111D-02 0.258607D-02 -0.353754D-02 0.000000D+00 7 0.152262D-01 -0.891774D-01 0.449786D+00 0.367357D+00 -0.408558D+00 8 0.394178D-01 -0.934873D+00 -0.874137D-01 -0.214117D-01 0.243289D-01 9 -0.158593D+00 -0.134634D+00 0.130075D+00 0.145497D+00 -0.151783D+00 10 0.174314D+00 0.333123D-01 -0.113890D-01 0.490176D-01 -0.595758D+00 11 -0.764803D-01 -0.201421D+00 0.103379D+00 -0.112622D+00 0.560007D-01 12 0.104377D-02 0.147250D-01 -0.379654D-01 -0.814003D-02 -0.313660D+00 13 -0.178404D+00 0.480846D-01 -0.994349D-01 0.110618D+00 -0.210404D+00 14 0.644605D-01 0.217699D-01 -0.111849D+00 0.438735D+00 0.301222D+00 15 0.921431D-01 -0.121893D-01 0.678837D-01 -0.234436D-01 0.113412D+00 16 0.114286D+00 0.000000D+00 0.170409D+00 0.339374D-01 0.265522D+00 17 -0.326918D-01 -0.567254D-01 -0.259235D+00 0.380744D-01 -0.761771D-01 18 0.267896D-01 -0.653567D-01 0.400333D+00 -0.465984D+00 -0.258247D-01 19 0.725274D-01 0.337611D-01 0.200134D+00 -0.103663D+00 0.961313D-01 20 0.259732D+00 0.110715D-01 -0.291923D+00 0.243762D+00 -0.336470D-01 21 0.474926D+00 0.398041D-02 0.919747D-01 -0.568711D-01 0.417965D-01 22 -0.730966D-01 0.153042D-01 -0.383984D-01 0.235927D+00 0.184506D+00 23 -0.181877D+00 0.170285D-01 -0.901010D-02 0.580833D-01 -0.661844D-02 24 -0.674830D-02 0.000000D+00 -0.217334D-01 0.164642D+00 0.134422D+00 6 7 8 9 10 6 0.000000D+00 7 0.312385D-02 0.000000D+00 8 0.259763D-01 0.381132D-01 0.000000D+00 9 0.267111D-02 -0.366027D+00 0.194282D-01 0.000000D+00 10 0.616233D-02 -0.100283D-01 -0.298809D-02 -0.437851D-01 0.000000D+00 11 0.667432D-01 0.165428D+00 0.118655D+00 0.867335D-01 -0.341922D-01 12 -0.139624D+00 0.420644D-01 0.939194D-01 0.150057D-01 -0.606879D-01 13 -0.856157D-01 0.270548D+00 -0.931758D-01 0.724872D-01 -0.238470D-01 14 -0.310430D+00 -0.405070D-01 0.901908D-01 0.136520D+00 0.877725D-01 15 0.411201D-01 -0.664434D-01 -0.173212D-01 0.445371D-01 -0.477309D-01 16 0.467796D-01 0.424753D-01 -0.909044D-01 0.142115D+00 -0.681606D-01 17 -0.402379D+00 0.000000D+00 -0.284505D-02 -0.818332D-01 -0.764813D-01 18 -0.354649D+00 -0.434104D-01 -0.381394D-01 -0.271125D-01 0.654174D-01 19 -0.131005D+00 0.635239D-01 -0.377383D-01 0.377892D-01 -0.813993D-01 20 0.190357D+00 0.166660D-01 0.362949D-01 -0.132197D+00 0.155452D+00 21 0.152511D+00 0.242880D-01 0.672192D-01 -0.290843D+00 0.279244D+00 22 -0.167293D+00 0.372672D-01 -0.552869D-01 0.193223D+00 -0.153918D+00 23 0.641044D+00 -0.137855D-01 -0.197042D-01 0.101730D+00 -0.952165D-01 24 -0.124461D+00 -0.265298D-01 -0.102361D-01 0.740911D-01 0.347931D-02 11 12 13 14 15 11 0.000000D+00 12 0.963840D-01 0.000000D+00 13 0.955151D-02 -0.136440D+00 0.000000D+00 14 -0.182705D+00 -0.155377D+00 -0.207918D+00 0.000000D+00 15 0.203310D-01 -0.236464D+00 0.705069D-02 0.283609D+00 0.000000D+00 16 -0.341813D-01 -0.573164D-01 -0.715773D-01 0.183244D+00 0.142201D+00 17 0.881182D-01 0.645801D-02 0.121181D+00 -0.120886D+00 0.110618D+00 18 0.223005D-01 0.119444D+00 0.430928D-01 0.156990D+00 0.516632D-01 19 0.393521D-02 0.223769D-01 -0.220287D+00 -0.174192D+00 0.177867D-01 20 -0.327925D-02 -0.460740D-01 0.566729D-01 0.142222D+00 0.343436D+00 21 -0.155324D+00 0.304219D-01 -0.397607D+00 0.680087D-01 0.671963D-01 22 0.150349D-01 0.919919D-01 0.384448D-01 -0.114547D+00 0.386761D+00 23 0.302908D-01 0.634291D-02 0.121275D+00 0.134178D-01 -0.773966D-01 24 -0.416923D-01 0.986484D-01 0.305242D-01 0.117978D-01 0.304649D+00 16 17 18 19 20 16 0.000000D+00 17 0.775072D-01 0.000000D+00 18 -0.942334D-01 0.531848D-02 0.000000D+00 19 0.146561D+00 -0.128819D+00 0.104028D+00 0.000000D+00 20 0.774532D-01 0.413678D-01 -0.164319D-01 -0.140377D-01 0.000000D+00 21 0.198926D+00 -0.109731D-01 0.403204D-01 0.807185D-01 0.116544D+00 22 0.174419D+00 0.334969D-01 0.145823D+00 -0.253893D+00 0.165049D+00 23 -0.534690D-01 0.212507D-02 0.120947D+00 -0.113348D+00 0.564636D-01 24 0.883969D-01 0.109376D+00 0.681543D-01 -0.218840D+00 0.182924D+00 21 22 23 24 21 0.000000D+00 22 -0.611268D-01 0.000000D+00 23 0.397761D-02 0.744845D-02 0.000000D+00 24 0.372459D-01 -0.123785D+00 -0.995116D-01 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.199059D-02 0.000000D+00 3 -0.307252D-02 -0.605740D-02 0.000000D+00 4 -0.315656D-02 0.120543D-01 0.177528D-02 0.000000D+00 5 -0.151165D-02 -0.103045D-02 -0.241315D-01 -0.117252D-01 0.000000D+00 6 0.137009D-02 0.444125D-02 -0.172879D-02 0.000000D+00 0.523379D-02 7 -0.109703D-01 0.688443D-01 -0.473243D+00 -0.340175D+00 0.363455D+00 8 -0.299625D-01 -0.287743D+00 -0.111215D-01 0.336152D-01 0.358075D-02 9 0.103034D+00 -0.258119D-01 0.759808D-01 0.157992D+00 -0.375452D+00 10 -0.123631D+00 0.117570D+00 0.271768D-01 0.271404D+00 -0.468432D+00 11 0.503184D-01 0.603405D+00 -0.293392D+00 0.204810D+00 -0.209494D+00 12 -0.764768D-02 -0.189005D+00 0.375125D+00 -0.328043D+00 -0.663420D-01 13 0.114625D+00 -0.253970D+00 -0.881991D-01 -0.917799D-01 -0.231560D+00 14 -0.412484D-01 -0.255025D-01 -0.134837D+00 -0.140221D+00 -0.232598D+00 15 -0.664621D-01 0.507942D-01 -0.606576D-01 0.507189D-01 -0.725038D-01 16 -0.845696D-01 -0.164581D+00 -0.115009D+00 -0.176177D+00 -0.302239D+00 17 0.337563D-01 0.179313D+00 -0.791449D-01 0.330335D+00 0.315772D+00 18 -0.263520D-01 0.742870D-01 0.571846D-01 -0.200733D-01 -0.160294D-01 19 -0.766718D-01 -0.129578D-01 -0.620516D-01 -0.117417D+00 -0.194336D+00 20 -0.291301D+00 0.354068D-01 -0.540853D-01 0.166308D+00 0.135139D+00 21 -0.582296D+00 0.125214D-01 0.000000D+00 -0.469272D-01 -0.526261D-01 22 0.819515D-01 0.297419D-01 -0.173567D+00 -0.106389D-01 -0.220840D+00 23 0.212718D+00 0.758357D-02 -0.159484D-01 -0.133303D-01 -0.568279D-01 24 -0.182387D-01 0.178525D-01 -0.803096D-01 -0.832654D-02 -0.107926D+00 6 7 8 9 10 6 0.000000D+00 7 -0.988094D-02 0.000000D+00 8 0.313311D-02 0.103812D-01 0.000000D+00 9 -0.721060D-02 -0.305153D+00 0.537014D-01 0.000000D+00 10 -0.973978D-02 -0.913698D-02 0.843230D-01 -0.512908D-01 0.000000D+00 11 -0.810130D-01 0.159063D+00 -0.292000D+00 0.366472D-01 -0.487826D-01 12 0.125446D+00 0.103286D-01 -0.410192D+00 -0.184363D+00 0.429540D-01 13 0.938450D-01 0.281538D+00 0.196986D+00 0.110859D+00 -0.528201D-01 14 0.300001D+00 -0.210541D-01 -0.224091D+00 0.198302D+00 -0.574093D-01 15 -0.298900D-01 -0.387822D-01 0.603611D-01 0.000000D+00 0.451971D-01 16 -0.157215D-01 0.832353D-01 0.130695D+00 0.109479D+00 -0.626894D-01 17 0.423260D+00 -0.295850D-01 0.132823D+00 -0.165109D+00 -0.352148D-01 18 0.395311D+00 -0.285236D-01 0.837815D-01 0.220654D-01 0.893931D-01 19 0.175108D+00 0.786323D-01 0.483846D-01 0.537293D-01 0.505381D-01 20 0.885076D-01 0.256510D-02 0.677320D-01 -0.238966D+00 0.186989D+00 21 0.168964D+00 0.251539D-01 0.426048D-01 -0.232207D+00 0.259485D+00 22 0.452521D-02 0.284042D-01 0.466237D-01 0.428232D-01 0.136798D-01 23 0.662107D+00 -0.137613D-01 -0.371667D-01 0.118013D+00 -0.117450D+00 24 -0.320928D-01 -0.454602D-01 -0.647321D-02 -0.451538D-01 -0.765407D-02 11 12 13 14 15 11 0.000000D+00 12 -0.417452D-01 0.000000D+00 13 0.991955D-01 -0.248418D-02 0.000000D+00 14 0.122082D+00 0.192241D+00 -0.278443D+00 0.000000D+00 15 -0.107165D-01 -0.156035D+00 0.566452D-01 0.243428D+00 0.000000D+00 16 -0.155307D+00 0.706477D-01 -0.233597D+00 -0.261649D+00 0.832160D-01 17 0.107090D+00 0.151096D+00 -0.844851D-02 -0.748219D-01 0.000000D+00 18 -0.182647D+00 -0.233055D+00 0.182205D+00 -0.451149D-01 0.614385D-01 19 -0.178097D+00 -0.885046D-01 0.601518D-01 0.141324D+00 0.184059D+00 20 0.375023D-01 0.304394D+00 -0.120242D+00 0.702175D-01 0.231418D+00 21 -0.138825D+00 -0.163168D+00 -0.312586D+00 0.897710D-01 0.935358D-01 22 -0.123173D-01 -0.595935D-01 -0.128050D-01 0.148212D+00 0.317710D+00 23 0.524220D-01 -0.591912D-01 0.671407D-01 -0.455588D-01 -0.292593D-01 24 -0.611666D-01 -0.457028D-01 -0.950789D-01 0.216360D+00 0.467162D-01 16 17 18 19 20 16 0.000000D+00 17 -0.880910D-01 0.000000D+00 18 0.733812D-01 0.104233D+00 0.000000D+00 19 -0.105192D+00 0.163027D-02 0.642052D-01 0.000000D+00 20 -0.346626D-01 0.797456D-01 -0.762667D-01 -0.170201D+00 0.000000D+00 21 0.158436D+00 -0.128137D+00 0.206787D-01 0.827104D-01 0.207831D-01 22 -0.489857D+00 -0.211660D+00 -0.412270D-02 0.771805D-01 -0.112678D+00 23 -0.151070D+00 -0.176960D+00 -0.292635D-01 0.210034D-01 0.419235D-01 24 -0.239427D+00 -0.983773D-01 0.613221D-01 -0.792742D-02 -0.105462D+00 21 22 23 24 21 0.000000D+00 22 0.232886D-01 0.000000D+00 23 0.247528D-02 -0.407156D-01 0.000000D+00 24 0.161659D+00 -0.316044D+00 0.478189D-01 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.102828D-02 0.000000D+00 3 0.459021D-02 -0.244770D-02 0.000000D+00 4 0.440761D-02 0.201875D-02 0.470652D-02 0.000000D+00 5 0.000000D+00 0.355933D-02 0.670860D-02 0.000000D+00 0.000000D+00 6 0.000000D+00 -0.109271D-02 0.000000D+00 0.000000D+00 0.000000D+00 7 0.240356D-01 0.740028D-02 0.677088D-01 0.377915D-01 -0.101889D-01 8 0.928653D-01 -0.402978D-01 -0.231513D-01 -0.729404D-01 -0.120109D-01 9 -0.439243D+00 0.494965D-02 0.533808D+00 0.399316D+00 0.109168D+00 10 0.440740D+00 0.786029D-01 0.440476D-01 -0.549655D-01 -0.655163D-01 11 -0.186748D+00 -0.298750D+00 -0.473013D+00 0.552068D-01 -0.514605D-01 12 -0.287964D-01 -0.416026D+00 -0.355622D+00 0.277761D+00 -0.206144D-01 13 -0.457319D+00 0.258780D+00 -0.232009D+00 -0.533122D+00 -0.148256D+00 14 0.171284D+00 -0.159217D+00 -0.660174D-01 0.208747D+00 0.388968D-01 15 0.209563D+00 0.504773D-01 0.103277D+00 0.854078D-02 0.189370D-01 16 0.248567D+00 0.134016D+00 0.382432D-01 -0.173598D+00 -0.218817D-01 17 -0.172881D-01 0.100144D+00 0.625469D-01 -0.580839D-01 0.171771D-02 18 0.954983D-02 0.494289D-01 0.131434D+00 -0.333693D-01 0.986585D-02 19 0.199414D-01 0.433647D-01 -0.503007D-01 -0.122783D+00 -0.278222D-01 20 -0.676183D-01 0.382384D-01 0.431532D-02 0.232898D-02 -0.685464D-02 21 -0.408939D+00 -0.192246D-01 -0.175215D-01 0.213894D-02 0.689150D-02 22 0.171770D-01 0.214079D-01 -0.275817D-01 -0.268387D-01 -0.457694D-02 23 0.930358D-01 -0.163964D-01 -0.115620D-01 0.257793D-01 0.364002D-02 24 -0.159037D+00 -0.232196D-01 0.410816D-01 0.813842D-01 0.309276D-01 6 7 8 9 10 6 0.000000D+00 7 0.318227D-02 0.000000D+00 8 0.268768D-02 0.407113D-01 0.000000D+00 9 0.168654D-02 0.398561D+00 -0.327932D-01 0.000000D+00 10 0.127144D-02 0.522772D+00 -0.112450D+00 -0.149458D+00 0.000000D+00 11 0.163407D-01 -0.112039D-01 -0.587478D+00 -0.216976D-01 0.254439D+00 12 -0.234264D-01 0.193812D+00 0.170223D+00 -0.261982D-01 -0.154354D+00 13 -0.211733D-01 0.124741D+00 0.230977D+00 -0.181515D-01 -0.193627D-01 14 -0.692630D-01 -0.355371D-01 0.413975D-01 0.229905D-01 0.155088D+00 15 0.587320D-02 0.110513D-01 -0.131715D+00 0.259059D+00 -0.750081D-01 16 0.528939D-02 0.183133D-01 0.175003D+00 0.143103D+00 0.359673D+00 17 -0.970016D-01 -0.141936D+00 -0.159279D+00 0.123009D-01 -0.216619D+00 18 -0.882533D-01 0.598437D-01 -0.823755D-01 -0.125161D-01 0.163394D+00 19 -0.374849D-01 0.231472D-01 0.536130D-01 -0.117817D-01 0.175928D+00 20 0.000000D+00 -0.747069D-01 -0.409354D-01 -0.100146D+00 -0.657341D-01 21 -0.142359D-01 0.884137D-02 -0.911264D-02 0.951495D-01 -0.270161D-01 22 -0.142996D-01 0.000000D+00 -0.142173D-01 -0.264517D-01 0.144983D+00 23 -0.556476D-01 0.427569D-01 0.686990D-02 0.428472D-02 0.140478D-01 24 -0.473778D-02 0.159031D-01 -0.580688D-01 0.740282D-01 0.267210D-01 11 12 13 14 15 11 0.000000D+00 12 0.413150D-01 0.000000D+00 13 -0.540956D-01 0.160589D+00 0.000000D+00 14 -0.753351D-01 0.293420D+00 0.164202D+00 0.000000D+00 15 0.200509D+00 0.103874D+00 0.109670D+00 0.803968D-02 0.000000D+00 16 0.781163D-01 -0.194846D-01 0.131831D-01 -0.655302D-01 -0.460054D+00 17 -0.169836D+00 -0.346932D-01 -0.972288D-01 0.211226D+00 -0.436895D-02 18 0.271039D+00 -0.306400D+00 -0.421318D-01 -0.728555D-01 -0.834270D-01 19 0.261588D-01 -0.124507D+00 0.131751D+00 -0.733717D-01 0.503138D-01 20 -0.129125D+00 0.598814D-01 -0.780275D-01 0.298816D-01 -0.486744D+00 21 0.848107D-01 -0.297460D-01 0.715613D-01 -0.140699D+00 0.253564D+00 22 -0.467059D-01 0.259058D+00 0.170803D+00 0.946813D-01 0.105392D+00 23 0.757674D-01 -0.998611D-01 -0.996089D-01 -0.417932D+00 0.133305D+00 24 -0.176791D-01 0.216531D+00 0.150927D+00 -0.119599D-01 0.343388D+00 16 17 18 19 20 16 0.000000D+00 17 -0.108055D+00 0.000000D+00 18 0.197333D+00 0.275268D+00 0.000000D+00 19 -0.252437D+00 -0.238722D+00 0.272135D+00 0.000000D+00 20 0.225577D+00 -0.227762D+00 -0.646613D-01 -0.335690D+00 0.000000D+00 21 -0.147457D+00 -0.114664D+00 -0.168598D+00 0.102947D+00 0.165319D-01 22 -0.785299D-01 -0.928362D-01 0.683509D-01 0.937583D-01 0.122388D+00 23 0.866639D-01 -0.514899D+00 -0.511553D+00 -0.223475D+00 0.370366D-01 24 0.254640D+00 0.231027D+00 -0.804829D-01 -0.341850D+00 -0.385835D+00 21 22 23 24 21 0.000000D+00 22 -0.621168D-01 0.000000D+00 23 0.136432D-02 -0.137807D+00 0.000000D+00 24 0.225404D+00 0.129755D-01 0.120756D+00 0.000000D+00 272 Coriolis couplings larger than .100D-02 along the X axis 272 Coriolis couplings larger than .100D-02 along the Y axis 268 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.553316D+03 : : (cm-1): -0.252109D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 2 1 -0.00193 x 3 1 0.00350 x 3 2 -0.03321 x 4 1 0.00183 x 4 2 0.02842 x 4 3 0.00109 x 5 1 0.00574 x 5 2 -0.00435 x 5 3 0.02107 x 5 4 0.02225 x 6 1 -0.00104 x 6 2 -0.00383 x 6 3 0.00259 x 6 4 -0.00354 x 7 1 0.01523 x 7 2 -0.08918 x 7 3 0.44979 x 7 4 0.36736 x 7 5 -0.40856 x 7 6 0.00312 x 8 1 0.03942 x 8 2 -0.93487 x 8 3 -0.08741 x 8 4 -0.02141 x 8 5 0.02433 x 8 6 0.02598 x 8 7 0.03811 x 9 1 -0.15859 x 9 2 -0.13463 x 9 3 0.13008 x 9 4 0.14550 x 9 5 -0.15178 x 9 6 0.00267 x 9 7 -0.36603 x 9 8 0.01943 x 10 1 0.17431 x 10 2 0.03331 x 10 3 -0.01139 x 10 4 0.04902 x 10 5 -0.59576 x 10 6 0.00616 x 10 7 -0.01003 x 10 8 -0.00299 x 10 9 -0.04379 x 11 1 -0.07648 x 11 2 -0.20142 x 11 3 0.10338 x 11 4 -0.11262 x 11 5 0.05600 x 11 6 0.06674 x 11 7 0.16543 x 11 8 0.11866 x 11 9 0.08673 x 11 10 -0.03419 x 12 1 0.00104 x 12 2 0.01472 x 12 3 -0.03797 x 12 4 -0.00814 x 12 5 -0.31366 x 12 6 -0.13962 x 12 7 0.04206 x 12 8 0.09392 x 12 9 0.01501 x 12 10 -0.06069 x 12 11 0.09638 x 13 1 -0.17840 x 13 2 0.04808 x 13 3 -0.09943 x 13 4 0.11062 x 13 5 -0.21040 x 13 6 -0.08562 x 13 7 0.27055 x 13 8 -0.09318 x 13 9 0.07249 x 13 10 -0.02385 x 13 11 0.00955 x 13 12 -0.13644 x 14 1 0.06446 x 14 2 0.02177 x 14 3 -0.11185 x 14 4 0.43873 x 14 5 0.30122 x 14 6 -0.31043 x 14 7 -0.04051 x 14 8 0.09019 x 14 9 0.13652 x 14 10 0.08777 x 14 11 -0.18270 x 14 12 -0.15538 x 14 13 -0.20792 x 15 1 0.09214 x 15 2 -0.01219 x 15 3 0.06788 x 15 4 -0.02344 x 15 5 0.11341 x 15 6 0.04112 x 15 7 -0.06644 x 15 8 -0.01732 x 15 9 0.04454 x 15 10 -0.04773 x 15 11 0.02033 x 15 12 -0.23646 x 15 13 0.00705 x 15 14 0.28361 x 16 1 0.11429 x 16 3 0.17041 x 16 4 0.03394 x 16 5 0.26552 x 16 6 0.04678 x 16 7 0.04248 x 16 8 -0.09090 x 16 9 0.14211 x 16 10 -0.06816 x 16 11 -0.03418 x 16 12 -0.05732 x 16 13 -0.07158 x 16 14 0.18324 x 16 15 0.14220 x 17 1 -0.03269 x 17 2 -0.05673 x 17 3 -0.25924 x 17 4 0.03807 x 17 5 -0.07618 x 17 6 -0.40238 x 17 8 -0.00285 x 17 9 -0.08183 x 17 10 -0.07648 x 17 11 0.08812 x 17 12 0.00646 x 17 13 0.12118 x 17 14 -0.12089 x 17 15 0.11062 x 17 16 0.07751 x 18 1 0.02679 x 18 2 -0.06536 x 18 3 0.40033 x 18 4 -0.46598 x 18 5 -0.02582 x 18 6 -0.35465 x 18 7 -0.04341 x 18 8 -0.03814 x 18 9 -0.02711 x 18 10 0.06542 x 18 11 0.02230 x 18 12 0.11944 x 18 13 0.04309 x 18 14 0.15699 x 18 15 0.05166 x 18 16 -0.09423 x 18 17 0.00532 x 19 1 0.07253 x 19 2 0.03376 x 19 3 0.20013 x 19 4 -0.10366 x 19 5 0.09613 x 19 6 -0.13101 x 19 7 0.06352 x 19 8 -0.03774 x 19 9 0.03779 x 19 10 -0.08140 x 19 11 0.00394 x 19 12 0.02238 x 19 13 -0.22029 x 19 14 -0.17419 x 19 15 0.01779 x 19 16 0.14656 x 19 17 -0.12882 x 19 18 0.10403 x 20 1 0.25973 x 20 2 0.01107 x 20 3 -0.29192 x 20 4 0.24376 x 20 5 -0.03365 x 20 6 0.19036 x 20 7 0.01667 x 20 8 0.03629 x 20 9 -0.13220 x 20 10 0.15545 x 20 11 -0.00328 x 20 12 -0.04607 x 20 13 0.05667 x 20 14 0.14222 x 20 15 0.34344 x 20 16 0.07745 x 20 17 0.04137 x 20 18 -0.01643 x 20 19 -0.01404 x 21 1 0.47493 x 21 2 0.00398 x 21 3 0.09197 x 21 4 -0.05687 x 21 5 0.04180 x 21 6 0.15251 x 21 7 0.02429 x 21 8 0.06722 x 21 9 -0.29084 x 21 10 0.27924 x 21 11 -0.15532 x 21 12 0.03042 x 21 13 -0.39761 x 21 14 0.06801 x 21 15 0.06720 x 21 16 0.19893 x 21 17 -0.01097 x 21 18 0.04032 x 21 19 0.08072 x 21 20 0.11654 x 22 1 -0.07310 x 22 2 0.01530 x 22 3 -0.03840 x 22 4 0.23593 x 22 5 0.18451 x 22 6 -0.16729 x 22 7 0.03727 x 22 8 -0.05529 x 22 9 0.19322 x 22 10 -0.15392 x 22 11 0.01503 x 22 12 0.09199 x 22 13 0.03844 x 22 14 -0.11455 x 22 15 0.38676 x 22 16 0.17442 x 22 17 0.03350 x 22 18 0.14582 x 22 19 -0.25389 x 22 20 0.16505 x 22 21 -0.06113 x 23 1 -0.18188 x 23 2 0.01703 x 23 3 -0.00901 x 23 4 0.05808 x 23 5 -0.00662 x 23 6 0.64104 x 23 7 -0.01379 x 23 8 -0.01970 x 23 9 0.10173 x 23 10 -0.09522 x 23 11 0.03029 x 23 12 0.00634 x 23 13 0.12127 x 23 14 0.01342 x 23 15 -0.07740 x 23 16 -0.05347 x 23 17 0.00213 x 23 18 0.12095 x 23 19 -0.11335 x 23 20 0.05646 x 23 21 0.00398 x 23 22 0.00745 x 24 1 -0.00675 x 24 3 -0.02173 x 24 4 0.16464 x 24 5 0.13442 x 24 6 -0.12446 x 24 7 -0.02653 x 24 8 -0.01024 x 24 9 0.07409 x 24 10 0.00348 x 24 11 -0.04169 x 24 12 0.09865 x 24 13 0.03052 x 24 14 0.01180 x 24 15 0.30465 x 24 16 0.08840 x 24 17 0.10938 x 24 18 0.06815 x 24 19 -0.21884 x 24 20 0.18292 x 24 21 0.03725 x 24 22 -0.12378 x 24 23 -0.09951 y 2 1 0.00199 y 3 1 -0.00307 y 3 2 -0.00606 y 4 1 -0.00316 y 4 2 0.01205 y 4 3 0.00178 y 5 1 -0.00151 y 5 2 -0.00103 y 5 3 -0.02413 y 5 4 -0.01173 y 6 1 0.00137 y 6 2 0.00444 y 6 3 -0.00173 y 6 5 0.00523 y 7 1 -0.01097 y 7 2 0.06884 y 7 3 -0.47324 y 7 4 -0.34018 y 7 5 0.36345 y 7 6 -0.00988 y 8 1 -0.02996 y 8 2 -0.28774 y 8 3 -0.01112 y 8 4 0.03362 y 8 5 0.00358 y 8 6 0.00313 y 8 7 0.01038 y 9 1 0.10303 y 9 2 -0.02581 y 9 3 0.07598 y 9 4 0.15799 y 9 5 -0.37545 y 9 6 -0.00721 y 9 7 -0.30515 y 9 8 0.05370 y 10 1 -0.12363 y 10 2 0.11757 y 10 3 0.02718 y 10 4 0.27140 y 10 5 -0.46843 y 10 6 -0.00974 y 10 7 -0.00914 y 10 8 0.08432 y 10 9 -0.05129 y 11 1 0.05032 y 11 2 0.60341 y 11 3 -0.29339 y 11 4 0.20481 y 11 5 -0.20949 y 11 6 -0.08101 y 11 7 0.15906 y 11 8 -0.29200 y 11 9 0.03665 y 11 10 -0.04878 y 12 1 -0.00765 y 12 2 -0.18900 y 12 3 0.37513 y 12 4 -0.32804 y 12 5 -0.06634 y 12 6 0.12545 y 12 7 0.01033 y 12 8 -0.41019 y 12 9 -0.18436 y 12 10 0.04295 y 12 11 -0.04175 y 13 1 0.11463 y 13 2 -0.25397 y 13 3 -0.08820 y 13 4 -0.09178 y 13 5 -0.23156 y 13 6 0.09384 y 13 7 0.28154 y 13 8 0.19699 y 13 9 0.11086 y 13 10 -0.05282 y 13 11 0.09920 y 13 12 -0.00248 y 14 1 -0.04125 y 14 2 -0.02550 y 14 3 -0.13484 y 14 4 -0.14022 y 14 5 -0.23260 y 14 6 0.30000 y 14 7 -0.02105 y 14 8 -0.22409 y 14 9 0.19830 y 14 10 -0.05741 y 14 11 0.12208 y 14 12 0.19224 y 14 13 -0.27844 y 15 1 -0.06646 y 15 2 0.05079 y 15 3 -0.06066 y 15 4 0.05072 y 15 5 -0.07250 y 15 6 -0.02989 y 15 7 -0.03878 y 15 8 0.06036 y 15 10 0.04520 y 15 11 -0.01072 y 15 12 -0.15603 y 15 13 0.05665 y 15 14 0.24343 y 16 1 -0.08457 y 16 2 -0.16458 y 16 3 -0.11501 y 16 4 -0.17618 y 16 5 -0.30224 y 16 6 -0.01572 y 16 7 0.08324 y 16 8 0.13069 y 16 9 0.10948 y 16 10 -0.06269 y 16 11 -0.15531 y 16 12 0.07065 y 16 13 -0.23360 y 16 14 -0.26165 y 16 15 0.08322 y 17 1 0.03376 y 17 2 0.17931 y 17 3 -0.07914 y 17 4 0.33033 y 17 5 0.31577 y 17 6 0.42326 y 17 7 -0.02958 y 17 8 0.13282 y 17 9 -0.16511 y 17 10 -0.03521 y 17 11 0.10709 y 17 12 0.15110 y 17 13 -0.00845 y 17 14 -0.07482 y 17 16 -0.08809 y 18 1 -0.02635 y 18 2 0.07429 y 18 3 0.05718 y 18 4 -0.02007 y 18 5 -0.01603 y 18 6 0.39531 y 18 7 -0.02852 y 18 8 0.08378 y 18 9 0.02207 y 18 10 0.08939 y 18 11 -0.18265 y 18 12 -0.23306 y 18 13 0.18220 y 18 14 -0.04511 y 18 15 0.06144 y 18 16 0.07338 y 18 17 0.10423 y 19 1 -0.07667 y 19 2 -0.01296 y 19 3 -0.06205 y 19 4 -0.11742 y 19 5 -0.19434 y 19 6 0.17511 y 19 7 0.07863 y 19 8 0.04838 y 19 9 0.05373 y 19 10 0.05054 y 19 11 -0.17810 y 19 12 -0.08850 y 19 13 0.06015 y 19 14 0.14132 y 19 15 0.18406 y 19 16 -0.10519 y 19 17 0.00163 y 19 18 0.06421 y 20 1 -0.29130 y 20 2 0.03541 y 20 3 -0.05409 y 20 4 0.16631 y 20 5 0.13514 y 20 6 0.08851 y 20 7 0.00257 y 20 8 0.06773 y 20 9 -0.23897 y 20 10 0.18699 y 20 11 0.03750 y 20 12 0.30439 y 20 13 -0.12024 y 20 14 0.07022 y 20 15 0.23142 y 20 16 -0.03466 y 20 17 0.07975 y 20 18 -0.07627 y 20 19 -0.17020 y 21 1 -0.58230 y 21 2 0.01252 y 21 4 -0.04693 y 21 5 -0.05263 y 21 6 0.16896 y 21 7 0.02515 y 21 8 0.04260 y 21 9 -0.23221 y 21 10 0.25949 y 21 11 -0.13882 y 21 12 -0.16317 y 21 13 -0.31259 y 21 14 0.08977 y 21 15 0.09354 y 21 16 0.15844 y 21 17 -0.12814 y 21 18 0.02068 y 21 19 0.08271 y 21 20 0.02078 y 22 1 0.08195 y 22 2 0.02974 y 22 3 -0.17357 y 22 4 -0.01064 y 22 5 -0.22084 y 22 6 0.00453 y 22 7 0.02840 y 22 8 0.04662 y 22 9 0.04282 y 22 10 0.01368 y 22 11 -0.01232 y 22 12 -0.05959 y 22 13 -0.01281 y 22 14 0.14821 y 22 15 0.31771 y 22 16 -0.48986 y 22 17 -0.21166 y 22 18 -0.00412 y 22 19 0.07718 y 22 20 -0.11268 y 22 21 0.02329 y 23 1 0.21272 y 23 2 0.00758 y 23 3 -0.01595 y 23 4 -0.01333 y 23 5 -0.05683 y 23 6 0.66211 y 23 7 -0.01376 y 23 8 -0.03717 y 23 9 0.11801 y 23 10 -0.11745 y 23 11 0.05242 y 23 12 -0.05919 y 23 13 0.06714 y 23 14 -0.04556 y 23 15 -0.02926 y 23 16 -0.15107 y 23 17 -0.17696 y 23 18 -0.02926 y 23 19 0.02100 y 23 20 0.04192 y 23 21 0.00248 y 23 22 -0.04072 y 24 1 -0.01824 y 24 2 0.01785 y 24 3 -0.08031 y 24 4 -0.00833 y 24 5 -0.10793 y 24 6 -0.03209 y 24 7 -0.04546 y 24 8 -0.00647 y 24 9 -0.04515 y 24 10 -0.00765 y 24 11 -0.06117 y 24 12 -0.04570 y 24 13 -0.09508 y 24 14 0.21636 y 24 15 0.04672 y 24 16 -0.23943 y 24 17 -0.09838 y 24 18 0.06132 y 24 19 -0.00793 y 24 20 -0.10546 y 24 21 0.16166 y 24 22 -0.31604 y 24 23 0.04782 z 2 1 -0.00103 z 3 1 0.00459 z 3 2 -0.00245 z 4 1 0.00441 z 4 2 0.00202 z 4 3 0.00471 z 5 2 0.00356 z 5 3 0.00671 z 6 2 -0.00109 z 7 1 0.02404 z 7 2 0.00740 z 7 3 0.06771 z 7 4 0.03779 z 7 5 -0.01019 z 7 6 0.00318 z 8 1 0.09287 z 8 2 -0.04030 z 8 3 -0.02315 z 8 4 -0.07294 z 8 5 -0.01201 z 8 6 0.00269 z 8 7 0.04071 z 9 1 -0.43924 z 9 2 0.00495 z 9 3 0.53381 z 9 4 0.39932 z 9 5 0.10917 z 9 6 0.00169 z 9 7 0.39856 z 9 8 -0.03279 z 10 1 0.44074 z 10 2 0.07860 z 10 3 0.04405 z 10 4 -0.05497 z 10 5 -0.06552 z 10 6 0.00127 z 10 7 0.52277 z 10 8 -0.11245 z 10 9 -0.14946 z 11 1 -0.18675 z 11 2 -0.29875 z 11 3 -0.47301 z 11 4 0.05521 z 11 5 -0.05146 z 11 6 0.01634 z 11 7 -0.01120 z 11 8 -0.58748 z 11 9 -0.02170 z 11 10 0.25444 z 12 1 -0.02880 z 12 2 -0.41603 z 12 3 -0.35562 z 12 4 0.27776 z 12 5 -0.02061 z 12 6 -0.02343 z 12 7 0.19381 z 12 8 0.17022 z 12 9 -0.02620 z 12 10 -0.15435 z 12 11 0.04131 z 13 1 -0.45732 z 13 2 0.25878 z 13 3 -0.23201 z 13 4 -0.53312 z 13 5 -0.14826 z 13 6 -0.02117 z 13 7 0.12474 z 13 8 0.23098 z 13 9 -0.01815 z 13 10 -0.01936 z 13 11 -0.05410 z 13 12 0.16059 z 14 1 0.17128 z 14 2 -0.15922 z 14 3 -0.06602 z 14 4 0.20875 z 14 5 0.03890 z 14 6 -0.06926 z 14 7 -0.03554 z 14 8 0.04140 z 14 9 0.02299 z 14 10 0.15509 z 14 11 -0.07534 z 14 12 0.29342 z 14 13 0.16420 z 15 1 0.20956 z 15 2 0.05048 z 15 3 0.10328 z 15 4 0.00854 z 15 5 0.01894 z 15 6 0.00587 z 15 7 0.01105 z 15 8 -0.13171 z 15 9 0.25906 z 15 10 -0.07501 z 15 11 0.20051 z 15 12 0.10387 z 15 13 0.10967 z 15 14 0.00804 z 16 1 0.24857 z 16 2 0.13402 z 16 3 0.03824 z 16 4 -0.17360 z 16 5 -0.02188 z 16 6 0.00529 z 16 7 0.01831 z 16 8 0.17500 z 16 9 0.14310 z 16 10 0.35967 z 16 11 0.07812 z 16 12 -0.01948 z 16 13 0.01318 z 16 14 -0.06553 z 16 15 -0.46005 z 17 1 -0.01729 z 17 2 0.10014 z 17 3 0.06255 z 17 4 -0.05808 z 17 5 0.00172 z 17 6 -0.09700 z 17 7 -0.14194 z 17 8 -0.15928 z 17 9 0.01230 z 17 10 -0.21662 z 17 11 -0.16984 z 17 12 -0.03469 z 17 13 -0.09723 z 17 14 0.21123 z 17 15 -0.00437 z 17 16 -0.10805 z 18 1 0.00955 z 18 2 0.04943 z 18 3 0.13143 z 18 4 -0.03337 z 18 5 0.00987 z 18 6 -0.08825 z 18 7 0.05984 z 18 8 -0.08238 z 18 9 -0.01252 z 18 10 0.16339 z 18 11 0.27104 z 18 12 -0.30640 z 18 13 -0.04213 z 18 14 -0.07286 z 18 15 -0.08343 z 18 16 0.19733 z 18 17 0.27527 z 19 1 0.01994 z 19 2 0.04336 z 19 3 -0.05030 z 19 4 -0.12278 z 19 5 -0.02782 z 19 6 -0.03748 z 19 7 0.02315 z 19 8 0.05361 z 19 9 -0.01178 z 19 10 0.17593 z 19 11 0.02616 z 19 12 -0.12451 z 19 13 0.13175 z 19 14 -0.07337 z 19 15 0.05031 z 19 16 -0.25244 z 19 17 -0.23872 z 19 18 0.27213 z 20 1 -0.06762 z 20 2 0.03824 z 20 3 0.00432 z 20 4 0.00233 z 20 5 -0.00685 z 20 7 -0.07471 z 20 8 -0.04094 z 20 9 -0.10015 z 20 10 -0.06573 z 20 11 -0.12913 z 20 12 0.05988 z 20 13 -0.07803 z 20 14 0.02988 z 20 15 -0.48674 z 20 16 0.22558 z 20 17 -0.22776 z 20 18 -0.06466 z 20 19 -0.33569 z 21 1 -0.40894 z 21 2 -0.01922 z 21 3 -0.01752 z 21 4 0.00214 z 21 5 0.00689 z 21 6 -0.01424 z 21 7 0.00884 z 21 8 -0.00911 z 21 9 0.09515 z 21 10 -0.02702 z 21 11 0.08481 z 21 12 -0.02975 z 21 13 0.07156 z 21 14 -0.14070 z 21 15 0.25356 z 21 16 -0.14746 z 21 17 -0.11466 z 21 18 -0.16860 z 21 19 0.10295 z 21 20 0.01653 z 22 1 0.01718 z 22 2 0.02141 z 22 3 -0.02758 z 22 4 -0.02684 z 22 5 -0.00458 z 22 6 -0.01430 z 22 8 -0.01422 z 22 9 -0.02645 z 22 10 0.14498 z 22 11 -0.04671 z 22 12 0.25906 z 22 13 0.17080 z 22 14 0.09468 z 22 15 0.10539 z 22 16 -0.07853 z 22 17 -0.09284 z 22 18 0.06835 z 22 19 0.09376 z 22 20 0.12239 z 22 21 -0.06212 z 23 1 0.09304 z 23 2 -0.01640 z 23 3 -0.01156 z 23 4 0.02578 z 23 5 0.00364 z 23 6 -0.05565 z 23 7 0.04276 z 23 8 0.00687 z 23 9 0.00428 z 23 10 0.01405 z 23 11 0.07577 z 23 12 -0.09986 z 23 13 -0.09961 z 23 14 -0.41793 z 23 15 0.13331 z 23 16 0.08666 z 23 17 -0.51490 z 23 18 -0.51155 z 23 19 -0.22348 z 23 20 0.03704 z 23 21 0.00136 z 23 22 -0.13781 z 24 1 -0.15904 z 24 2 -0.02322 z 24 3 0.04108 z 24 4 0.08138 z 24 5 0.03093 z 24 6 -0.00474 z 24 7 0.01590 z 24 8 -0.05807 z 24 9 0.07403 z 24 10 0.02672 z 24 11 -0.01768 z 24 12 0.21653 z 24 13 0.15093 z 24 14 -0.01196 z 24 15 0.34339 z 24 16 0.25464 z 24 17 0.23103 z 24 18 -0.08048 z 24 19 -0.34185 z 24 20 -0.38584 z 24 21 0.22540 z 24 22 0.01298 z 24 23 0.12076 Num. of Coriolis couplings larger than 0.100D-02: 812 over 900 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3752.43843 8.29616 0.53287 2 2 3109.37400 5.69634 0.36588 3 3 3065.40902 5.53639 0.35561 4 4 3052.87259 5.49120 0.35270 5 5 2978.14495 5.22567 0.33565 6 6 2657.40509 4.16069 0.26724 7 7 1505.21739 1.33490 0.08574 8 8 1459.58039 1.25518 0.08062 9 9 1421.79578 1.19104 0.07650 10 10 1373.73107 1.11187 0.07142 11 11 1313.26479 1.01614 0.06527 12 12 1221.36580 0.87890 0.05645 13 13 1201.03743 0.84989 0.05459 14 14 1090.06326 0.70009 0.04497 15 15 1079.54681 0.68665 0.04410 16 16 931.23088 0.51093 0.03282 17 17 892.42452 0.46924 0.03014 18 18 790.01827 0.36773 0.02362 19 19 636.66781 0.23882 0.01534 20 20 485.48957 0.13887 0.00892 21 21 446.90346 0.11767 0.00756 22 22 273.72058 0.04414 0.00284 23 23 246.07868 0.03568 0.00229 24 24 150.68910 0.01338 0.00086 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 2590.51825 60.42184 2.05370 2 1 1 -0.70660 -0.01500 -0.00051 2 2 2 152.56962 2.68420 0.09123 3 1 1 -33.77176 -0.71195 -0.02420 3 2 1 0.53635 0.01029 0.00035 3 2 2 -869.24924 -15.18443 -0.51611 3 3 1 -14.17417 -0.27007 -0.00918 3 3 2 -59.37560 -1.02984 -0.03500 3 3 3 -1173.10659 -20.20259 -0.68667 4 1 1 -28.78956 -0.60568 -0.02059 4 2 1 0.81120 0.01554 0.00053 4 2 2 1067.10536 18.60251 0.63229 4 3 1 -11.72670 -0.22298 -0.00758 4 3 2 70.88517 1.22695 0.04170 4 3 3 -270.60471 -4.65067 -0.15807 4 4 1 -9.73415 -0.18471 -0.00628 4 4 2 48.67261 0.84075 0.02858 4 4 3 -1080.80019 -18.53682 -0.63005 4 4 4 132.03401 2.25988 0.07681 5 1 1 -20.88353 -0.43394 -0.01475 5 2 1 -0.16652 -0.00315 -0.00011 5 2 2 -47.71736 -0.82160 -0.02793 5 3 1 -2.81048 -0.05278 -0.00179 5 3 2 101.76050 1.73968 0.05913 5 3 3 -265.53368 -4.50732 -0.15320 5 4 1 -2.33279 -0.04372 -0.00149 5 4 2 -57.24937 -0.97672 -0.03320 5 4 3 -206.34535 -3.49545 -0.11881 5 4 4 -188.61388 -3.18854 -0.10838 5 5 1 -4.01131 -0.07426 -0.00252 5 5 2 -143.31090 -2.41490 -0.08208 5 5 3 261.64715 4.37767 0.14879 5 5 4 189.22179 3.15943 0.10739 5 5 5 -1832.60313 -30.22206 -1.02723 6 1 1 -2.54008 -0.04986 -0.00169 6 2 2 -15.97794 -0.25987 -0.00883 6 3 2 14.05421 0.22696 0.00771 6 3 3 -4.02200 -0.06449 -0.00219 6 4 2 -18.06043 -0.29106 -0.00989 6 4 3 5.19816 0.08318 0.00283 6 4 4 -8.30822 -0.13267 -0.00451 6 5 1 0.08902 0.00156 0.00005 6 5 2 1.37406 0.02187 0.00074 6 5 3 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-0.00010 23 22 13 5.84413 0.00533 0.00018 23 22 14 -21.08134 -0.01833 -0.00062 23 22 15 -1.50522 -0.00130 -0.00004 23 22 16 4.21340 0.00339 0.00012 23 22 17 -17.92537 -0.01410 -0.00048 23 22 18 -16.74147 -0.01239 -0.00042 23 22 19 -2.51793 -0.00167 -0.00006 23 22 21 -5.69814 -0.00317 -0.00011 23 23 1 -504.84682 -0.77220 -0.02625 23 23 2 38.85631 0.05410 0.00184 23 23 3 6.56777 0.00908 0.00031 23 23 4 10.14750 0.01400 0.00048 23 23 5 12.55756 0.01711 0.00058 23 23 6 2048.67157 2.63701 0.08963 23 23 7 7.09209 0.00687 0.00023 23 23 8 14.00207 0.01336 0.00045 23 23 9 -45.79562 -0.04312 -0.00147 23 23 10 47.75814 0.04420 0.00150 23 23 11 -54.79800 -0.04959 -0.00169 23 23 12 29.38080 0.02564 0.00087 23 23 13 -5.20363 -0.00450 -0.00015 23 23 14 68.28939 0.05630 0.00191 23 23 15 -14.94229 -0.01226 -0.00042 23 23 16 31.37266 0.02391 0.00081 23 23 17 38.34434 0.02860 0.00097 23 23 18 12.81628 0.00899 0.00031 23 23 19 -27.97530 -0.01763 -0.00060 23 23 20 21.92843 0.01206 0.00041 23 23 21 -10.56419 -0.00558 -0.00019 23 23 22 -3.95385 -0.00163 -0.00006 23 23 23 59.40768 0.02327 0.00079 24 1 1 51.53984 0.24090 0.00819 24 2 2 -4.51332 -0.01748 -0.00059 24 3 1 1.11553 0.00471 0.00016 24 3 2 -1.30261 -0.00501 -0.00017 24 3 3 -1.07774 -0.00412 -0.00014 24 4 1 0.37725 0.00159 0.00005 24 4 2 4.38801 0.01684 0.00057 24 4 3 1.80513 0.00688 0.00023 24 4 4 -3.00155 -0.01141 -0.00039 24 5 1 -2.47496 -0.01031 -0.00035 24 5 2 0.55183 0.00209 0.00007 24 5 3 -2.80064 -0.01054 -0.00036 24 5 4 -1.72172 -0.00647 -0.00022 24 5 5 11.69185 0.04337 0.00147 24 6 1 -0.89923 -0.00354 -0.00012 24 6 5 0.54049 0.00189 0.00006 24 6 6 3.88609 0.01286 0.00044 24 7 1 11.37024 0.03366 0.00114 24 7 2 -14.76197 -0.03978 -0.00135 24 7 3 141.97053 0.37986 0.01291 24 7 4 111.26823 0.29710 0.01010 24 7 5 -104.47343 -0.27552 -0.00936 24 7 7 -7.00439 -0.01313 -0.00045 24 8 1 37.00628 0.10788 0.00367 24 8 2 158.73020 0.42120 0.01432 24 8 3 -1.79744 -0.00474 -0.00016 24 8 4 -14.50078 -0.03813 -0.00130 24 8 5 -18.13156 -0.04709 -0.00160 24 8 6 -2.79967 -0.00687 -0.00023 24 8 7 -2.02343 -0.00374 -0.00013 24 8 8 -4.96841 -0.00903 -0.00031 24 9 1 -180.13369 -0.51826 -0.01762 24 9 2 12.62285 0.03306 0.00112 24 9 3 82.19892 0.21375 0.00727 24 9 4 56.89235 0.14764 0.00502 24 9 5 39.90413 0.10228 0.00348 24 9 6 -0.51305 -0.00124 -0.00004 24 9 7 4.69796 0.00856 0.00029 24 9 8 1.36225 0.00244 0.00008 24 9 9 -7.70818 -0.01365 -0.00046 24 10 1 174.34987 0.49307 0.01676 24 10 2 -32.06029 -0.08253 -0.00281 24 10 3 -9.27641 -0.02371 -0.00081 24 10 4 -30.91044 -0.07885 -0.00268 24 10 5 -36.52427 -0.09202 -0.00313 24 10 7 5.38185 0.00964 0.00033 24 10 9 2.81649 0.00490 0.00017 24 10 10 6.37283 0.01090 0.00037 24 11 1 -73.26512 -0.20259 -0.00689 24 11 2 12.68834 0.03194 0.00109 24 11 3 2.90184 0.00725 0.00025 24 11 4 -37.27473 -0.09297 -0.00316 24 11 5 20.88799 0.05145 0.00175 24 11 6 -5.89106 -0.01371 -0.00047 24 11 7 1.97828 0.00346 0.00012 24 11 8 4.95948 0.00855 0.00029 24 11 9 -5.18592 -0.00883 -0.00030 24 11 10 0.66477 0.00111 0.00004 24 11 11 3.12814 0.00512 0.00017 24 12 1 -10.94705 -0.02919 -0.00099 24 12 2 42.45277 0.10305 0.00350 24 12 3 -22.43187 -0.05406 -0.00184 24 12 4 -21.67991 -0.05214 -0.00177 24 12 5 -52.82967 -0.12550 -0.00427 24 12 6 14.29744 0.03208 0.00109 24 12 7 2.40848 0.00407 0.00014 24 12 8 1.27310 0.00212 0.00007 24 12 9 -3.96552 -0.00651 -0.00022 24 12 11 3.95098 0.00623 0.00021 24 13 1 -201.37687 -0.53250 -0.01810 24 13 2 -9.20518 -0.02216 -0.00075 24 13 3 -49.25988 -0.11773 -0.00400 24 13 4 -43.64999 -0.10411 -0.00354 24 13 5 -15.28309 -0.03600 -0.00122 24 13 6 8.16520 0.01817 0.00062 24 13 7 2.53375 0.00424 0.00014 24 13 9 -19.40780 -0.03159 -0.00107 24 13 10 2.54513 0.00407 0.00014 24 13 11 -2.60589 -0.00408 -0.00014 24 13 12 -6.29882 -0.00950 -0.00032 24 13 13 -2.40639 -0.00360 -0.00012 24 14 1 85.16331 0.21454 0.00729 24 14 2 23.42713 0.05372 0.00183 24 14 3 130.06379 0.29614 0.01007 24 14 4 -10.76276 -0.02446 -0.00083 24 14 5 108.58662 0.24370 0.00828 24 14 6 37.15816 0.07877 0.00268 24 14 7 -2.19374 -0.00350 -0.00012 24 14 8 -3.11333 -0.00489 -0.00017 24 14 9 9.84097 0.01526 0.00052 24 14 10 2.02624 0.00309 0.00010 24 14 11 5.25880 0.00784 0.00027 24 14 12 10.35477 0.01488 0.00051 24 14 14 -4.86847 -0.00661 -0.00022 24 15 1 110.34408 0.27663 0.00940 24 15 2 -5.48087 -0.01251 -0.00043 24 15 3 12.71267 0.02881 0.00098 24 15 4 24.82905 0.05615 0.00191 24 15 5 35.17707 0.07857 0.00267 24 15 6 -5.60237 -0.01182 -0.00040 24 15 7 -1.31518 -0.00209 -0.00007 24 15 8 -3.09027 -0.00483 -0.00016 24 15 9 16.06639 0.02479 0.00084 24 15 10 -13.60441 -0.02064 -0.00070 24 15 11 -2.19483 -0.00326 -0.00011 24 15 12 2.86262 0.00409 0.00014 24 15 13 1.31779 0.00187 0.00006 24 15 15 -4.05225 -0.00545 -0.00019 24 16 1 136.03947 0.31676 0.01077 24 16 2 9.54716 0.02024 0.00069 24 16 3 19.75985 0.04158 0.00141 24 16 4 70.95610 0.14902 0.00507 24 16 5 116.72347 0.24212 0.00823 24 16 6 -7.27571 -0.01426 -0.00048 24 16 7 -1.28512 -0.00190 -0.00006 24 16 8 -2.91632 -0.00424 -0.00014 24 16 9 5.14196 0.00737 0.00025 24 16 10 10.76189 0.01516 0.00052 24 16 11 4.04619 0.00557 0.00019 24 16 12 2.50098 0.00332 0.00011 24 16 13 10.02255 0.01320 0.00045 24 16 14 -12.08613 -0.01517 -0.00052 24 16 15 -10.15476 -0.01268 -0.00043 24 16 16 -2.43006 -0.00282 -0.00010 24 17 1 -7.90636 -0.01802 -0.00061 24 17 2 -17.72689 -0.03678 -0.00125 24 17 3 -12.51505 -0.02578 -0.00088 24 17 4 -95.96587 -0.19730 -0.00671 24 17 5 -84.39680 -0.17138 -0.00583 24 17 6 54.30350 0.10416 0.00354 24 17 7 -2.33185 -0.00337 -0.00011 24 17 8 1.60169 0.00228 0.00008 24 17 9 3.76772 0.00529 0.00018 24 17 10 -4.58667 -0.00633 -0.00022 24 17 11 -6.96951 -0.00940 -0.00032 24 17 12 -12.05322 -0.01567 -0.00053 24 17 13 -4.22989 -0.00545 -0.00019 24 17 14 -1.39898 -0.00172 -0.00006 24 17 15 -2.24790 -0.00275 -0.00009 24 17 17 8.01085 0.00890 0.00030 24 18 1 2.20311 0.00472 0.00016 24 18 2 -6.78372 -0.01324 -0.00045 24 18 3 -94.78315 -0.18373 -0.00624 24 18 4 132.28905 0.25590 0.00870 24 18 5 -7.33845 -0.01402 -0.00048 24 18 6 51.71321 0.09333 0.00317 24 18 7 1.82752 0.00248 0.00008 24 18 8 3.76413 0.00503 0.00017 24 18 9 -3.41187 -0.00450 -0.00015 24 18 11 1.25525 0.00159 0.00005 24 18 12 2.76665 0.00339 0.00012 24 18 13 4.87198 0.00591 0.00020 24 18 14 5.18555 0.00599 0.00020 24 18 15 -4.97666 -0.00572 -0.00019 24 18 16 14.49084 0.01548 0.00053 24 18 18 -11.12945 -0.01095 -0.00037 24 19 1 14.62847 0.02816 0.00096 24 19 2 -9.21333 -0.01615 -0.00055 24 19 3 -23.09465 -0.04019 -0.00137 24 19 4 72.05243 0.12512 0.00425 24 19 5 71.46552 0.12258 0.00417 24 19 6 20.01507 0.03243 0.00110 24 19 8 2.80186 0.00336 0.00011 24 19 9 -9.60413 -0.01138 -0.00039 24 19 10 5.36641 0.00625 0.00021 24 19 12 12.49945 0.01373 0.00047 24 19 15 -10.24486 -0.01058 -0.00036 24 19 16 -1.87416 -0.00180 -0.00006 24 19 18 6.76598 0.00598 0.00020 24 19 19 -4.34123 -0.00344 -0.00012 24 20 1 -67.55634 -0.11358 -0.00386 24 20 2 -11.79780 -0.01806 -0.00061 24 20 3 58.91332 0.08952 0.00304 24 20 4 -135.14143 -0.20493 -0.00697 24 20 5 -44.79477 -0.06709 -0.00228 24 20 6 -54.70777 -0.07740 -0.00263 24 20 7 -4.92607 -0.00525 -0.00018 24 20 8 6.34318 0.00665 0.00023 24 20 9 -19.63405 -0.02032 -0.00069 24 20 10 15.19083 0.01545 0.00053 24 20 11 -8.18941 -0.00815 -0.00028 24 20 12 -15.59678 -0.01496 -0.00051 24 20 13 -18.18651 -0.01730 -0.00059 24 20 14 5.82892 0.00528 0.00018 24 20 15 -19.19613 -0.01731 -0.00059 24 20 16 -1.73662 -0.00145 -0.00005 24 20 17 -10.51858 -0.00862 -0.00029 24 20 18 2.17264 0.00168 0.00006 24 20 19 16.34446 0.01132 0.00038 24 20 20 -24.09954 -0.01457 -0.00050 24 21 1 -369.16337 -0.59547 -0.02024 24 21 3 -7.20683 -0.01051 -0.00036 24 21 4 40.64790 0.05914 0.00201 24 21 5 37.65402 0.05411 0.00184 24 21 6 -52.20512 -0.07086 -0.00241 24 21 8 8.65358 0.00871 0.00030 24 21 9 -36.43309 -0.03617 -0.00123 24 21 10 32.88634 0.03210 0.00109 24 21 11 -7.14163 -0.00681 -0.00023 24 21 12 12.46424 0.01147 0.00039 24 21 13 -4.06130 -0.00371 -0.00013 24 21 14 4.26451 0.00371 0.00013 24 21 15 15.75436 0.01363 0.00046 24 21 16 12.26450 0.00986 0.00033 24 21 17 11.44112 0.00900 0.00031 24 21 18 4.19152 0.00310 0.00011 24 21 19 -7.05951 -0.00469 -0.00016 24 21 20 -16.93917 -0.00983 -0.00033 24 21 21 -50.89075 -0.02833 -0.00096 24 22 1 25.52179 0.03222 0.00110 24 22 2 -6.70965 -0.00771 -0.00026 24 22 3 144.18348 0.16451 0.00559 24 22 4 -18.19693 -0.02072 -0.00070 24 22 5 178.15087 0.20035 0.00681 24 22 6 60.97211 0.06477 0.00220 24 22 7 4.47323 0.00358 0.00012 24 22 8 -4.40660 -0.00347 -0.00012 24 22 9 17.33180 0.01347 0.00046 24 22 10 15.46781 0.01181 0.00040 24 22 11 7.41380 0.00554 0.00019 24 22 12 25.58349 0.01843 0.00063 24 22 13 1.81818 0.00130 0.00004 24 22 14 -26.13523 -0.01778 -0.00060 24 22 15 22.89622 0.01550 0.00053 24 22 16 18.52037 0.01165 0.00040 24 22 17 11.97823 0.00737 0.00025 24 22 18 -5.13044 -0.00297 -0.00010 24 22 19 13.49976 0.00702 0.00024 24 22 20 15.03964 0.00683 0.00023 24 22 21 13.13060 0.00572 0.00019 24 22 22 5.98009 0.00204 0.00007 24 23 1 120.02444 0.14366 0.00488 24 23 2 -7.44263 -0.00811 -0.00028 24 23 3 38.70638 0.04187 0.00142 24 23 4 -5.08275 -0.00549 -0.00019 24 23 5 19.81824 0.02113 0.00072 24 23 6 -300.85709 -0.30304 -0.01030 24 23 8 -6.11564 -0.00457 -0.00016 24 23 9 24.69677 0.01820 0.00062 24 23 10 -18.26135 -0.01323 -0.00045 24 23 11 3.72508 0.00264 0.00009 24 23 12 22.76098 0.01554 0.00053 24 23 13 27.07863 0.01834 0.00062 24 23 14 18.83163 0.01215 0.00041 24 23 15 2.47585 0.00159 0.00005 24 23 16 -3.95316 -0.00236 -0.00008 24 23 17 30.84843 0.01801 0.00061 24 23 18 15.49615 0.00851 0.00029 24 23 19 5.63494 0.00278 0.00009 24 23 20 -6.63794 -0.00286 -0.00010 24 23 21 -11.17548 -0.00462 -0.00016 24 23 22 5.40043 0.00175 0.00006 24 23 23 -8.58271 -0.00263 -0.00009 24 24 1 -231.89877 -0.21721 -0.00738 24 24 2 9.13391 0.00779 0.00026 24 24 3 173.78247 0.14712 0.00500 24 24 4 10.28997 0.00869 0.00030 24 24 5 162.36529 0.13548 0.00460 24 24 6 63.97871 0.05043 0.00171 24 24 7 7.40161 0.00439 0.00015 24 24 8 -1.97391 -0.00115 -0.00004 24 24 9 28.07331 0.01619 0.00055 24 24 10 22.25665 0.01261 0.00043 24 24 11 22.78890 0.01263 0.00043 24 24 12 38.31032 0.02047 0.00070 24 24 13 7.03352 0.00373 0.00013 24 24 14 -38.70901 -0.01954 -0.00066 24 24 15 96.21718 0.04834 0.00164 24 24 16 22.11240 0.01032 0.00035 24 24 17 17.05131 0.00779 0.00026 24 24 18 -27.70479 -0.01191 -0.00040 24 24 19 26.53572 0.01024 0.00035 24 24 20 10.87212 0.00366 0.00012 24 24 22 21.11533 0.00534 0.00018 24 24 24 -55.96246 -0.01050 -0.00036 Num. of 3rd derivatives larger than 0.371D-04: 2471 over 2600 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 1590.32647 391.32460 7.03851 2 1 1 1 -0.33461 -0.07495 -0.00135 2 2 1 1 0.12493 0.02547 0.00046 2 2 2 1 0.05783 0.01073 0.00019 2 2 2 2 570.95961 96.46617 1.73508 3 1 1 1 -19.98884 -4.44555 -0.07996 3 2 1 1 0.01758 0.00356 0.00006 3 2 2 1 -0.02203 -0.00406 -0.00007 3 2 2 2 -4.41590 -0.74079 -0.01332 3 3 1 1 0.44885 0.09022 0.00162 3 3 2 1 -0.24411 -0.04467 -0.00080 3 3 2 2 220.94498 36.80182 0.66193 3 3 3 1 6.47199 1.17585 0.02115 3 3 3 2 20.54613 3.39800 0.06112 3 3 3 3 449.47147 73.80788 1.32754 4 1 1 1 -16.47716 -3.65705 -0.06578 4 2 1 1 -0.03579 -0.00723 -0.00013 4 2 2 1 0.04181 0.00769 0.00014 4 2 2 2 47.97399 8.03144 0.14446 4 3 1 1 0.29373 0.05892 0.00106 4 3 2 2 -266.08954 -44.23062 -0.79555 4 3 3 1 5.41880 0.98249 0.01767 4 3 3 2 -40.51944 -6.68754 -0.12028 4 3 3 3 194.01878 31.79468 0.57187 4 4 1 1 0.38078 0.07623 0.00137 4 4 2 1 -0.16553 -0.03016 -0.00054 4 4 2 2 327.87113 54.38868 0.97825 4 4 3 1 4.48654 0.81179 0.01460 4 4 3 2 2.36544 0.38961 0.00701 4 4 3 3 376.71733 61.60790 1.10810 4 4 4 1 3.76497 0.67984 0.01223 4 4 4 2 -0.55696 -0.09155 -0.00165 4 4 4 3 56.65849 9.24689 0.16632 4 4 4 4 360.19779 58.66541 1.05518 5 1 1 1 -12.40453 -2.71924 -0.04891 5 2 2 1 0.02518 0.00457 0.00008 5 2 2 2 -44.15630 -7.30128 -0.13132 5 3 1 1 0.12182 0.02414 0.00043 5 3 2 2 4.94219 0.81140 0.01459 5 3 3 1 1.76968 0.31691 0.00570 5 3 3 2 -17.53989 -2.85923 -0.05143 5 3 3 3 83.02962 13.43886 0.24172 5 4 1 1 0.11701 0.02314 0.00042 5 4 2 2 -11.38384 -1.86515 -0.03355 5 4 3 3 69.84810 11.28220 0.20293 5 4 4 1 1.18399 0.21116 0.00380 5 4 4 2 -26.50321 -4.30269 -0.07739 5 4 4 3 61.42817 9.90187 0.17810 5 4 4 4 45.16173 7.26491 0.13067 5 5 1 1 0.37073 0.07240 0.00130 5 5 2 1 0.32353 0.05751 0.00103 5 5 2 2 10.87919 1.76051 0.03167 5 5 3 1 -0.37765 -0.06666 -0.00120 5 5 3 2 -16.75706 -2.69245 -0.04843 5 5 3 3 54.38593 8.67650 0.15606 5 5 4 1 -0.19207 -0.03383 -0.00061 5 5 4 2 -10.13476 -1.62508 -0.02923 5 5 4 3 38.69172 6.16008 0.11080 5 5 4 4 33.01253 5.24514 0.09434 5 5 5 1 3.98239 0.69286 0.01246 5 5 5 2 83.92780 13.29183 0.23907 5 5 5 3 -175.32823 -27.57011 -0.49589 5 5 5 4 -124.06843 -19.46965 -0.35019 5 5 5 5 1016.83273 157.60315 2.83471 6 1 1 1 -1.26915 -0.26281 -0.00473 6 2 2 2 -10.15092 -1.58550 -0.02852 6 3 1 1 0.03463 0.00648 0.00012 6 3 2 2 3.19454 0.49543 0.00891 6 3 3 2 -3.27757 -0.50470 -0.00908 6 3 3 3 0.77071 0.11784 0.00212 6 4 1 1 0.01360 0.00254 0.00005 6 4 2 2 -4.65205 -0.71999 -0.01295 6 4 3 3 -0.95903 -0.14633 -0.00263 6 4 4 2 -5.47817 -0.84010 -0.01511 6 4 4 3 1.66037 0.25282 0.00455 6 4 4 4 -2.28845 -0.34774 -0.00625 6 5 2 2 0.91833 0.14038 0.00252 6 5 3 3 0.33231 0.05008 0.00090 6 5 4 4 0.52083 0.07817 0.00141 6 5 5 1 0.01622 0.00267 0.00005 6 5 5 2 -0.06591 -0.00986 -0.00018 6 5 5 3 -0.12084 -0.01795 -0.00032 6 5 5 4 -0.18015 -0.02671 -0.00048 6 5 5 5 0.80017 0.11715 0.00211 6 6 1 1 0.11214 0.01954 0.00035 6 6 2 2 0.37245 0.05378 0.00097 6 6 3 1 0.01531 0.00241 0.00004 6 6 3 3 0.14299 0.02036 0.00037 6 6 4 2 0.04259 0.00609 0.00011 6 6 4 3 -0.09700 -0.01378 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0.00058 24 24 20 18 -24.77942 -0.04041 -0.00073 24 24 20 19 -12.56026 -0.01839 -0.00033 24 24 20 20 68.27415 0.08729 0.00157 24 24 21 1 -23.10739 -0.07880 -0.00142 24 24 21 3 0.91769 0.00283 0.00005 24 24 21 4 1.11456 0.00343 0.00006 24 24 21 5 1.26440 0.00384 0.00007 24 24 21 6 -1.47598 -0.00424 -0.00008 24 24 21 7 -3.86220 -0.00834 -0.00015 24 24 21 8 -10.04674 -0.02137 -0.00038 24 24 21 9 50.85560 0.10675 0.00192 24 24 21 10 -45.44417 -0.09377 -0.00169 24 24 21 11 19.22543 0.03879 0.00070 24 24 21 13 47.12189 0.09091 0.00164 24 24 21 14 -18.14228 -0.03334 -0.00060 24 24 21 15 -26.84265 -0.04910 -0.00088 24 24 21 16 -21.92181 -0.03724 -0.00067 24 24 21 17 -13.43423 -0.02234 -0.00040 24 24 21 18 6.00450 0.00940 0.00017 24 24 21 19 16.67470 0.02342 0.00042 24 24 21 20 69.00276 0.08464 0.00152 24 24 21 21 239.72198 0.28212 0.00507 24 24 22 1 2.48713 0.00664 0.00012 24 24 22 3 -1.33454 -0.00322 -0.00006 24 24 22 4 -1.52310 -0.00367 -0.00007 24 24 22 5 1.97930 0.00471 0.00008 24 24 22 8 -3.68368 -0.00613 -0.00011 24 24 22 9 12.70709 0.02087 0.00038 24 24 22 10 -5.37808 -0.00868 -0.00016 24 24 22 11 7.98893 0.01261 0.00023 24 24 22 12 -16.90266 -0.02574 -0.00046 24 24 22 14 43.33116 0.06233 0.00112 24 24 22 15 7.35943 0.01053 0.00019 24 24 22 16 26.11227 0.03472 0.00062 24 24 22 17 -11.27759 -0.01468 -0.00026 24 24 22 18 -12.42322 -0.01521 -0.00027 24 24 22 19 12.19633 0.01341 0.00024 24 24 22 20 -19.08950 -0.01832 -0.00033 24 24 22 21 -30.06524 -0.02769 -0.00050 24 24 22 22 79.47142 0.05728 0.00103 24 24 23 1 7.13285 0.01805 0.00032 24 24 23 3 -0.98422 -0.00225 -0.00004 24 24 23 6 -2.99136 -0.00637 -0.00011 24 24 23 7 3.71492 0.00595 0.00011 24 24 23 8 1.54271 0.00243 0.00004 24 24 23 9 -7.81678 -0.01218 -0.00022 24 24 23 10 12.52319 0.01917 0.00034 24 24 23 12 -4.32225 -0.00624 -0.00011 24 24 23 13 -16.98828 -0.02432 -0.00044 24 24 23 14 2.97251 0.00405 0.00007 24 24 23 15 12.04503 0.01635 0.00029 24 24 23 16 12.72199 0.01604 0.00029 24 24 23 17 -16.17971 -0.01997 -0.00036 24 24 23 18 -17.63243 -0.02047 -0.00037 24 24 23 19 -7.49405 -0.00781 -0.00014 24 24 23 20 -15.39109 -0.01401 -0.00025 24 24 23 21 -65.26449 -0.05699 -0.00103 24 24 23 23 163.75444 0.10611 0.00191 24 24 24 1 -11.07272 -0.02193 -0.00039 24 24 24 2 -1.92583 -0.00347 -0.00006 24 24 24 3 -2.44167 -0.00437 -0.00008 24 24 24 5 1.82532 0.00322 0.00006 24 24 24 7 2.11013 0.00265 0.00005 24 24 24 8 -11.68360 -0.01443 -0.00026 24 24 24 9 67.37763 0.08213 0.00148 24 24 24 10 -50.67208 -0.06071 -0.00109 24 24 24 11 21.10246 0.02472 0.00044 24 24 24 12 -11.06969 -0.01251 -0.00022 24 24 24 13 32.43072 0.03633 0.00065 24 24 24 14 25.11484 0.02680 0.00048 24 24 24 15 -12.78752 -0.01358 -0.00024 24 24 24 16 -13.99761 -0.01381 -0.00025 24 24 24 17 -12.29126 -0.01187 -0.00021 24 24 24 18 -11.17140 -0.01015 -0.00018 24 24 24 19 4.88023 0.00398 0.00007 24 24 24 20 -7.00311 -0.00499 -0.00009 24 24 24 21 81.00868 0.05536 0.00100 24 24 24 22 56.30564 0.03011 0.00054 24 24 24 23 -32.48966 -0.01648 -0.00030 24 24 24 24 179.67229 0.07130 0.00128 Num. of 4th derivatives larger than 0.371D-04: 6497 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,812, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.235703D-06 / 2, 2, 0.628564D-06 / 3, 3, 0.777707D-06 / 4, 4, 0.207314D-05 / 5, 5, 0.244659D-05 / 6, 6, 0.420753D-05 / 7, 7, 0.647852D-05 / 8, 8, 0.826693D-05 / 9, 9, 0.900152D-05 / 10,10, 0.120972D-04 / 11,11, 0.123340D-04 / 12,12, 0.149732D-04 / 13,13, 0.154843D-04 / 14,14, 0.179022D-04 / 15,15, 0.195887D-04 / 16,16, 0.209834D-04 / 17,17, 0.221135D-04 / 18,18, 0.235180D-04 / 19,19, 0.733022D-04 / 20,20, 0.920647D-04 / 21,21, 0.967428D-04 / 22,22, 0.975390D-04 / 23,23, 0.100357D-03 / 24,24, 0.146160D-03 / 1, 1, 1, -.764553D-09 / 1, 2, 2, -.574445D-09 / 2, 2, 2, 0.169372D-08 / 1, 1, 3, 0.116639D-08 / 1, 2, 3, 0.762429D-09 / 2, 2, 3, -.356662D-09 / 1, 3, 3, 0.445210D-09 / 3, 3, 3, 0.158105D-08 / 1, 2, 4, -.201600D-08 / 2, 2, 4, -.121766D-08 / 1, 3, 4, 0.249819D-08 / 2, 3, 4, -.138538D-08 / 3, 3, 4, -.132554D-08 / 1, 4, 4, -.618590D-08 / 2, 4, 4, -.433515D-09 / 3, 4, 4, 0.771393D-08 / 4, 4, 4, -.711611D-08 / 1, 1, 5, 0.799826D-09 / 1, 2, 5, -.124807D-08 / 2, 2, 5, 0.263439D-08 / 1, 3, 5, 0.298237D-08 / 3, 3, 5, 0.665700D-09 / 1, 4, 5, -.429209D-08 / 2, 4, 5, -.801013D-09 / 3, 4, 5, 0.357885D-08 / 4, 4, 5, -.467998D-08 / 1, 5, 5, -.318228D-08 / 2, 5, 5, 0.371539D-09 / 3, 5, 5, 0.266136D-08 / 4, 5, 5, -.630384D-09 / 5, 5, 5, 0.915880D-09 / 1, 1, 6, 0.223552D-08 / 1, 2, 6, 0.121328D-08 / 2, 2, 6, -.384870D-08 / 1, 3, 6, 0.306561D-08 / 2, 3, 6, -.730686D-09 / 3, 3, 6, 0.137540D-08 / 1, 4, 6, -.204842D-08 / 2, 4, 6, -.358235D-08 / 4, 4, 6, -.484202D-09 / 1, 5, 6, 0.494307D-08 / 2, 5, 6, -.484267D-08 / 3, 5, 6, 0.220055D-08 / 4, 5, 6, 0.643457D-08 / 5, 5, 6, -.121427D-08 / 1, 6, 6, -.751755D-09 / 2, 6, 6, 0.414666D-09 / 3, 6, 6, 0.402678D-08 / 4, 6, 6, 0.105001D-07 / 5, 6, 6, -.779691D-08 / 6, 6, 6, -.179994D-07 / 1, 1, 7, -.259995D-08 / 1, 2, 7, 0.371672D-08 / 2, 2, 7, 0.196410D-08 / 1, 3, 7, -.129780D-08 / 2, 3, 7, -.541180D-08 / 3, 3, 7, -.136568D-08 / 1, 4, 7, 0.135481D-08 / 2, 4, 7, -.306700D-08 / 3, 4, 7, 0.804094D-09 / 4, 4, 7, 0.232943D-08 / 1, 5, 7, 0.731943D-09 / 2, 5, 7, 0.334021D-08 / 3, 5, 7, -.324148D-08 / 4, 5, 7, -.919818D-09 / 5, 5, 7, 0.723052D-08 / 1, 6, 7, 0.261027D-08 / 2, 6, 7, 0.112003D-08 / 5, 6, 7, 0.197930D-08 / 6, 6, 7, 0.111333D-07 / 1, 7, 7, -.239145D-08 / 2, 7, 7, 0.912041D-08 / 3, 7, 7, 0.467804D-08 / 4, 7, 7, 0.376982D-08 / 5, 7, 7, 0.184142D-08 / 6, 7, 7, -.706493D-08 / 7, 7, 7, 0.868272D-08 / 1, 1, 8, 0.170073D-08 / 1, 2, 8, 0.786386D-08 / 2, 2, 8, 0.624554D-08 / 1, 3, 8, 0.322042D-08 / 2, 3, 8, -.615862D-08 / 3, 3, 8, 0.251158D-08 / 1, 4, 8, 0.393044D-08 / 2, 4, 8, -.625541D-09 / 3, 4, 8, -.532614D-09 / 4, 4, 8, -.473598D-08 / 1, 5, 8, -.376628D-08 / 2, 5, 8, 0.149277D-07 / 3, 5, 8, -.467559D-08 / 4, 5, 8, -.401617D-08 / 5, 5, 8, 0.729126D-09 / 2, 6, 8, -.639040D-08 / 3, 6, 8, 0.331775D-08 / 4, 6, 8, -.301456D-08 / 5, 6, 8, -.929986D-09 / 6, 6, 8, 0.414845D-08 / 2, 7, 8, 0.337891D-08 / 3, 7, 8, -.603856D-08 / 4, 7, 8, 0.700498D-08 / 5, 7, 8, -.129627D-07 / 6, 7, 8, -.138645D-07 / 7, 7, 8, 0.728573D-08 / 1, 8, 8, 0.194447D-08 / 2, 8, 8, -.544224D-08 / 3, 8, 8, 0.631634D-08 / 4, 8, 8, -.312136D-09 / 5, 8, 8, 0.284923D-08 / 6, 8, 8, -.123329D-07 / 7, 8, 8, 0.307758D-07 / 8, 8, 8, -.320010D-08 / 1, 1, 9, 0.225297D-08 / 1, 2, 9, -.102941D-08 / 2, 2, 9, 0.521991D-08 / 1, 3, 9, 0.508642D-08 / 2, 3, 9, 0.147874D-08 / 3, 3, 9, 0.436964D-08 / 1, 4, 9, 0.430393D-08 / 2, 4, 9, -.404098D-08 / 3, 4, 9, 0.213802D-08 / 4, 4, 9, 0.108737D-07 / 1, 5, 9, -.635191D-09 / 2, 5, 9, -.204942D-08 / 3, 5, 9, 0.998637D-09 / 4, 5, 9, 0.152125D-07 / 5, 5, 9, 0.248621D-08 / 1, 6, 9, -.785004D-09 / 2, 6, 9, -.876397D-09 / 3, 6, 9, 0.101813D-07 / 4, 6, 9, -.260096D-08 / 5, 6, 9, 0.769950D-08 / 6, 6, 9, 0.269001D-07 / 1, 7, 9, 0.676115D-08 / 2, 7, 9, 0.275152D-08 / 3, 7, 9, 0.631895D-08 / 4, 7, 9, 0.366569D-08 / 5, 7, 9, -.400846D-08 / 6, 7, 9, -.870579D-08 / 7, 7, 9, -.403471D-08 / 2, 8, 9, 0.293605D-08 / 3, 8, 9, -.672215D-09 / 4, 8, 9, 0.320164D-08 / 5, 8, 9, 0.278766D-08 / 6, 8, 9, -.726147D-08 / 7, 8, 9, 0.331728D-07 / 8, 8, 9, -.163406D-07 / 1, 9, 9, -.615496D-09 / 2, 9, 9, 0.699164D-09 / 3, 9, 9, 0.170728D-08 / 5, 9, 9, 0.809368D-08 / 6, 9, 9, -.277882D-07 / 7, 9, 9, 0.255392D-07 / 8, 9, 9, -.236669D-07 / 9, 9, 9, -.136735D-07 / 1, 1,10, 0.105551D-07 / 1, 2,10, 0.694165D-09 / 2, 2,10, -.267683D-08 / 1, 3,10, 0.677046D-08 / 2, 3,10, -.568788D-09 / 3, 3,10, 0.170199D-08 / 1, 4,10, 0.595262D-08 / 2, 4,10, 0.120420D-08 / 3, 4,10, -.596228D-09 / 4, 4,10, 0.517959D-09 / 1, 5,10, -.755970D-08 / 2, 5,10, -.982588D-08 / 5, 5,10, 0.328699D-08 / 1, 6,10, -.462022D-08 / 3, 6,10, -.427135D-08 / 4, 6,10, -.379168D-08 / 5, 6,10, 0.456715D-08 / 6, 6,10, -.722363D-08 / 1, 7,10, -.250010D-08 / 2, 7,10, 0.417860D-08 / 3, 7,10, -.122714D-08 / 4, 7,10, -.623952D-09 / 5, 7,10, -.577347D-08 / 6, 7,10, -.124077D-08 / 7, 7,10, -.566954D-08 / 1, 8,10, -.120023D-08 / 2, 8,10, 0.533216D-09 / 3, 8,10, -.309544D-08 / 4, 8,10, 0.464464D-08 / 5, 8,10, 0.155759D-07 / 6, 8,10, 0.896459D-08 / 7, 8,10, 0.781640D-08 / 8, 8,10, -.101094D-08 / 1, 9,10, -.553859D-08 / 2, 9,10, 0.157859D-08 / 3, 9,10, 0.377555D-08 / 4, 9,10, -.985273D-08 / 5, 9,10, 0.418255D-08 / 6, 9,10, 0.237826D-07 / 7, 9,10, -.136035D-07 / 8, 9,10, 0.250233D-07 / 9, 9,10, 0.399504D-07 / 1,10,10, -.118984D-08 / 2,10,10, 0.271643D-08 / 3,10,10, -.318098D-08 / 4,10,10, -.423588D-08 / 5,10,10, -.208864D-08 / 6,10,10, -.119257D-07 / 7,10,10, 0.490966D-07 / 8,10,10, -.863244D-07 / 9,10,10, -.984229D-07 / 10,10,10, -.541251D-07 / 1, 1,11, -.426706D-08 / 1, 2,11, 0.530555D-08 / 2, 2,11, 0.122931D-07 / 1, 3,11, -.776580D-08 / 2, 3,11, -.800486D-08 / 3, 3,11, -.182182D-08 / 1, 4,11, 0.161913D-08 / 2, 4,11, -.460422D-08 / 3, 4,11, -.162180D-08 / 4, 4,11, 0.325545D-08 / 1, 5,11, 0.230666D-08 / 2, 5,11, 0.171360D-07 / 4, 5,11, 0.168868D-07 / 5, 5,11, 0.224172D-08 / 2, 6,11, -.663213D-09 / 3, 6,11, -.164320D-08 / 4, 6,11, -.277122D-08 / 5, 6,11, 0.571396D-08 / 6, 6,11, -.310130D-08 / 1, 7,11, 0.261770D-08 / 2, 7,11, 0.455396D-08 / 3, 7,11, 0.139696D-08 / 4, 7,11, 0.371797D-08 / 5, 7,11, 0.186485D-08 / 6, 7,11, -.538306D-08 / 7, 7,11, 0.105948D-07 / 1, 8,11, -.750589D-09 / 2, 8,11, -.478299D-08 / 4, 8,11, 0.122524D-07 / 5, 8,11, -.127761D-07 / 6, 8,11, -.718718D-08 / 7, 8,11, 0.708152D-08 / 8, 8,11, 0.263488D-07 / 1, 9,11, -.662402D-08 / 2, 9,11, -.510357D-09 / 3, 9,11, -.185971D-08 / 4, 9,11, -.926412D-08 / 5, 9,11, -.323491D-08 / 6, 9,11, 0.886828D-08 / 7, 9,11, -.403485D-08 / 8, 9,11, 0.278079D-07 / 9, 9,11, 0.126310D-07 / 2,10,11, 0.793233D-08 / 3,10,11, 0.317565D-08 / 4,10,11, -.902005D-08 / 6,10,11, -.266745D-08 / 7,10,11, -.466700D-08 / 9,10,11, -.323409D-07 / 10,10,11, 0.559844D-07 / 1,11,11, -.144343D-08 / 2,11,11, 0.483223D-08 / 3,11,11, 0.197471D-08 / 4,11,11, -.631711D-08 / 5,11,11, -.257269D-08 / 6,11,11, -.176767D-07 / 7,11,11, 0.158973D-07 / 8,11,11, -.439055D-08 / 9,11,11, -.325351D-08 / 10,11,11, -.116496D-07 / 11,11,11, 0.633769D-08 / 1, 1,12, 0.813846D-09 / 1, 2,12, 0.800796D-08 / 2, 2,12, -.983259D-09 / 1, 3,12, 0.567086D-09 / 2, 3,12, 0.232932D-08 / 3, 3,12, -.148037D-08 / 1, 4,12, -.161857D-08 / 2, 4,12, 0.172227D-07 / 3, 4,12, -.555170D-08 / 4, 4,12, -.232380D-07 / 1, 5,12, -.755436D-08 / 2, 5,12, 0.175761D-07 / 3, 5,12, -.162154D-08 / 4, 5,12, -.412440D-07 / 5, 5,12, -.118608D-07 / 2, 6,12, 0.180965D-08 / 3, 6,12, -.432260D-08 / 4, 6,12, -.274348D-08 / 5, 6,12, -.984252D-08 / 6, 6,12, -.680263D-08 / 1, 7,12, 0.258156D-08 / 2, 7,12, 0.881344D-08 / 3, 7,12, 0.180081D-08 / 4, 7,12, -.183312D-08 / 5, 7,12, -.394733D-08 / 6, 7,12, -.750905D-08 / 7, 7,12, 0.554014D-08 / 1, 8,12, -.238217D-08 / 2, 8,12, 0.102575D-07 / 3, 8,12, 0.751863D-09 / 4, 8,12, -.122593D-07 / 5, 8,12, 0.782654D-08 / 6, 8,12, -.239884D-08 / 7, 8,12, 0.199492D-08 / 8, 8,12, 0.144788D-07 / 1, 9,12, 0.576587D-08 / 2, 9,12, 0.179921D-08 / 3, 9,12, -.425521D-08 / 4, 9,12, 0.134621D-08 / 5, 9,12, -.858900D-08 / 6, 9,12, -.265383D-08 / 7, 9,12, -.395780D-08 / 8, 9,12, 0.329136D-07 / 9, 9,12, 0.148119D-07 / 1,10,12, 0.816253D-09 / 2,10,12, -.713188D-09 / 3,10,12, 0.175895D-08 / 4,10,12, 0.615946D-08 / 5,10,12, -.219134D-08 / 6,10,12, -.172194D-08 / 7,10,12, 0.214782D-07 / 8,10,12, -.519143D-07 / 9,10,12, -.267146D-07 / 10,10,12, 0.189255D-07 / 2,11,12, -.193456D-08 / 3,11,12, 0.291981D-08 / 4,11,12, 0.267239D-07 / 5,11,12, 0.963955D-08 / 6,11,12, -.214655D-08 / 8,11,12, -.176399D-08 / 9,11,12, -.213929D-07 / 10,11,12, 0.601443D-07 / 11,11,12, -.108601D-08 / 1,12,12, -.786092D-09 / 2,12,12, 0.388375D-08 / 3,12,12, -.290862D-08 / 4,12,12, 0.468997D-08 / 5,12,12, -.227362D-08 / 6,12,12, -.120609D-07 / 7,12,12, 0.138785D-07 / 8,12,12, -.257084D-07 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-.413150D-01 / 15,25, 1, -.267210D-01 / 15,25, 2, -.140478D-01 / 15,25, 3, -.144983D+00 / 15,25, 4, 0.270161D-01 / 15,25, 5, 0.657341D-01 / 15,25, 6, -.175928D+00 / 15,25, 7, -.163394D+00 / 15,25, 8, 0.216619D+00 / 15,25, 9, -.359673D+00 / 15,25,10, 0.750081D-01 / 15,25,11, -.155088D+00 / 15,25,12, 0.193627D-01 / 15,25,13, 0.154354D+00 / 15,25,14, -.254439D+00 / 16,25, 1, -.740282D-01 / 16,25, 2, -.428472D-02 / 16,25, 3, 0.264517D-01 / 16,25, 4, -.951495D-01 / 16,25, 5, 0.100146D+00 / 16,25, 6, 0.117817D-01 / 16,25, 7, 0.125161D-01 / 16,25, 8, -.123009D-01 / 16,25, 9, -.143103D+00 / 16,25,10, -.259059D+00 / 16,25,11, -.229905D-01 / 16,25,12, 0.181515D-01 / 16,25,13, 0.261982D-01 / 16,25,14, 0.216976D-01 / 16,25,15, 0.149458D+00 / 17,25, 1, 0.580688D-01 / 17,25, 2, -.686990D-02 / 17,25, 3, 0.142173D-01 / 17,25, 4, 0.911264D-02 / 17,25, 5, 0.409354D-01 / 17,25, 6, -.536130D-01 / 17,25, 7, 0.823755D-01 / 17,25, 8, 0.159279D+00 / 17,25, 9, -.175003D+00 / 17,25,10, 0.131715D+00 / 17,25,11, -.413975D-01 / 17,25,12, -.230977D+00 / 17,25,13, -.170223D+00 / 17,25,14, 0.587478D+00 / 17,25,15, 0.112450D+00 / 17,25,16, 0.327932D-01 / 18,25, 1, -.159031D-01 / 18,25, 2, -.427569D-01 / 18,25, 4, -.884137D-02 / 18,25, 5, 0.747069D-01 / 18,25, 6, -.231472D-01 / 18,25, 7, -.598437D-01 / 18,25, 8, 0.141936D+00 / 18,25, 9, -.183133D-01 / 18,25,10, -.110513D-01 / 18,25,11, 0.355371D-01 / 18,25,12, -.124741D+00 / 18,25,13, -.193812D+00 / 18,25,14, 0.112039D-01 / 18,25,15, -.522772D+00 / 18,25,16, -.398561D+00 / 18,25,17, -.407113D-01 / 19,25, 1, 0.473778D-02 / 19,25, 2, 0.556476D-01 / 19,25, 3, 0.142996D-01 / 19,25, 4, 0.142359D-01 / 19,25, 6, 0.374849D-01 / 19,25, 7, 0.882533D-01 / 19,25, 8, 0.970016D-01 / 19,25, 9, -.528939D-02 / 19,25,10, -.587320D-02 / 19,25,11, 0.692630D-01 / 19,25,12, 0.211733D-01 / 19,25,13, 0.234264D-01 / 19,25,14, -.163407D-01 / 19,25,15, -.127144D-02 / 19,25,16, -.168654D-02 / 19,25,17, -.268768D-02 / 19,25,18, -.318227D-02 / 20,25, 1, -.309276D-01 / 20,25, 2, -.364002D-02 / 20,25, 3, 0.457694D-02 / 20,25, 4, -.689150D-02 / 20,25, 5, 0.685464D-02 / 20,25, 6, 0.278222D-01 / 20,25, 7, -.986585D-02 / 20,25, 8, -.171771D-02 / 20,25, 9, 0.218817D-01 / 20,25,10, -.189370D-01 / 20,25,11, -.388968D-01 / 20,25,12, 0.148256D+00 / 20,25,13, 0.206144D-01 / 20,25,14, 0.514605D-01 / 20,25,15, 0.655163D-01 / 20,25,16, -.109168D+00 / 20,25,17, 0.120109D-01 / 20,25,18, 0.101889D-01 / 21,25, 1, -.813842D-01 / 21,25, 2, -.257793D-01 / 21,25, 3, 0.268387D-01 / 21,25, 4, -.213894D-02 / 21,25, 5, -.232898D-02 / 21,25, 6, 0.122783D+00 / 21,25, 7, 0.333693D-01 / 21,25, 8, 0.580839D-01 / 21,25, 9, 0.173598D+00 / 21,25,10, -.854078D-02 / 21,25,11, -.208747D+00 / 21,25,12, 0.533122D+00 / 21,25,13, -.277761D+00 / 21,25,14, -.552068D-01 / 21,25,15, 0.549655D-01 / 21,25,16, -.399316D+00 / 21,25,17, 0.729404D-01 / 21,25,18, -.377915D-01 / 22,25, 1, -.410816D-01 / 22,25, 2, 0.115620D-01 / 22,25, 3, 0.275817D-01 / 22,25, 4, 0.175215D-01 / 22,25, 5, -.431532D-02 / 22,25, 6, 0.503007D-01 / 22,25, 7, -.131434D+00 / 22,25, 8, -.625469D-01 / 22,25, 9, -.382432D-01 / 22,25,10, -.103277D+00 / 22,25,11, 0.660174D-01 / 22,25,12, 0.232009D+00 / 22,25,13, 0.355622D+00 / 22,25,14, 0.473013D+00 / 22,25,15, -.440476D-01 / 22,25,16, -.533808D+00 / 22,25,17, 0.231513D-01 / 22,25,18, -.677088D-01 / 22,25,20, -.670860D-02 / 22,25,21, -.470652D-02 / 23,25, 1, 0.232196D-01 / 23,25, 2, 0.163964D-01 / 23,25, 3, -.214079D-01 / 23,25, 4, 0.192246D-01 / 23,25, 5, -.382384D-01 / 23,25, 6, -.433647D-01 / 23,25, 7, -.494289D-01 / 23,25, 8, -.100144D+00 / 23,25, 9, -.134016D+00 / 23,25,10, -.504773D-01 / 23,25,11, 0.159217D+00 / 23,25,12, -.258780D+00 / 23,25,13, 0.416026D+00 / 23,25,14, 0.298750D+00 / 23,25,15, -.786029D-01 / 23,25,16, -.494965D-02 / 23,25,17, 0.402978D-01 / 23,25,18, -.740028D-02 / 23,25,19, 0.109271D-02 / 23,25,20, -.355933D-02 / 23,25,21, -.201875D-02 / 23,25,22, 0.244770D-02 / 24,25, 1, 0.159037D+00 / 24,25, 2, -.930358D-01 / 24,25, 3, -.171770D-01 / 24,25, 4, 0.408939D+00 / 24,25, 5, 0.676183D-01 / 24,25, 6, -.199414D-01 / 24,25, 7, -.954983D-02 / 24,25, 8, 0.172881D-01 / 24,25, 9, -.248567D+00 / 24,25,10, -.209563D+00 / 24,25,11, -.171284D+00 / 24,25,12, 0.457319D+00 / 24,25,13, 0.287964D-01 / 24,25,14, 0.186748D+00 / 24,25,15, -.440740D+00 / 24,25,16, 0.439243D+00 / 24,25,17, -.928653D-01 / 24,25,18, -.240356D-01 / 24,25,21, -.440761D-02 / 24,25,22, -.459021D-02 / 24,25,23, 0.102828D-02 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.82280 0.93508 -1.02846 -0.13501 -0.13940 -1.84406 Q( 2) -0.07542 0.40464 -1.09489 0.02990 -0.47850 1.15725 Q( 3) 2.25819 -0.46930 1.63282 0.44848 -0.03956 2.41671 Q( 4) -1.76032 -0.88424 -0.83839 0.01340 0.53661 0.22467 Q( 5) 2.48510 -0.19262 2.47950 0.27971 0.14625 0.49429 Q( 6) 2.69493 0.02327 2.65204 0.18830 -0.38945 0.08796 Q( 7) 0.12287 0.04676 -0.15017 -0.91773 -1.03776 0.49539 Q( 8) -0.45803 0.00477 -0.46492 0.02286 1.44494 0.09600 Q( 9) 2.74441 -0.31135 -1.23514 -0.03397 -0.20506 1.99884 Q( 10) -1.87825 0.99457 1.14897 1.98414 -0.77101 -0.45821 Q( 11) -0.01699 -1.13567 0.76677 1.06215 0.01387 1.56626 Q( 12) 2.84998 -0.75062 1.09971 -1.83440 -2.00298 1.33168 Q( 13) -1.05221 0.11660 -0.91423 0.59261 -1.78534 -0.05981 Q( 14) -2.76194 -1.11496 -3.39159 -0.51759 -0.68085 -0.75022 Q( 15) 4.76247 0.49476 -1.60107 2.41648 -2.09323 3.27712 Q( 16) 0.33310 2.08916 5.38028 -2.05915 -0.34577 4.35193 Q( 17) 4.18818 3.12107 2.99760 -1.93313 -1.24185 5.87307 Q( 18) -4.94536 -1.92307 -3.10658 -0.73113 -0.82115 -8.18665 Q( 19) 6.01923 -4.84425 8.87173 0.49390 1.64665 13.13928 Q( 20) -1.71724 -6.16042 1.93578 -0.68868 -1.16248 -1.33191 Q( 21) 1.19001 3.68310 -4.66086 -0.16914 1.29506 -3.65922 Q( 22) 0.90007 -0.07410 -12.63844 1.29820 0.12214 -15.65277 Q( 23) -0.16512 0.55715 0.98094 -1.28481 1.44694 -0.33977 Q( 24) -3.13258 2.77003 15.57972 1.78578 -0.42368 10.41498 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) 0.00234 -0.00094 -0.00049 Q( 2) -0.00031 0.00011 0.00005 Q( 3) -0.00002 0.00006 0.00004 Q( 4) -0.00013 0.00009 0.00005 Q( 5) 0.00028 -0.00019 -0.00013 Q( 6) 0.00051 -0.00003 -0.00004 Q( 7) -0.00127 0.00007 -0.00008 Q( 8) 0.00002 0.00002 -0.00005 Q( 9) 0.00101 0.00017 0.00016 Q( 10) 0.00068 -0.00008 0.00001 Q( 11) 0.00088 -0.00002 0.00011 Q( 12) 0.00005 -0.00004 -0.00009 Q( 13) 0.00075 0.00003 0.00010 Q( 14) 0.00066 0.00019 0.00014 Q( 15) 0.00191 0.00013 0.00011 Q( 16) 0.00086 0.00019 0.00020 Q( 17) 0.00110 0.00005 0.00007 Q( 18) -0.00019 0.00035 0.00026 Q( 19) 0.00078 0.00036 0.00032 Q( 20) -0.00124 0.00053 0.00036 Q( 21) -0.00144 0.00113 0.00066 Q( 22) 0.00022 0.00007 0.00008 Q( 23) -0.00024 0.00008 0.00019 Q( 24) -0.00365 0.00096 0.00059 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) 70.26355 -28.16078 -14.66323 Q( 2) -9.37345 3.26753 1.63438 Q( 3) -0.59002 1.78919 1.16191 Q( 4) -3.77612 2.64665 1.43840 Q( 5) 8.38137 -5.68943 -3.81443 Q( 6) 15.34786 -0.84525 -1.22616 Q( 7) -38.19645 2.14897 -2.38306 Q( 8) 0.55728 0.45159 -1.49193 Q( 9) 30.36084 5.15264 4.65024 Q( 10) 20.46428 -2.38873 0.35085 Q( 11) 26.29237 -0.61169 3.20194 Q( 12) 1.49892 -1.05522 -2.61025 Q( 13) 22.61972 0.82690 2.97670 Q( 14) 19.79904 5.56285 4.25079 Q( 15) 57.19754 4.04073 3.30743 Q( 16) 25.68646 5.65382 6.13022 Q( 17) 33.12664 1.50207 2.20623 Q( 18) -5.59090 10.40608 7.82270 Q( 19) 23.43399 10.91469 9.68014 Q( 20) -37.30184 15.77300 10.67739 Q( 21) -43.30511 33.77042 19.87851 Q( 22) 6.60054 2.00581 2.53141 Q( 23) -7.25908 2.36301 5.64049 Q( 24) -109.46900 28.69567 17.57463 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.4175945329D-05 -0.1251916915D+00 TauP bbaa 0.4292532818D-06 0.1286868964D-01 TauP bbbb -0.5222614566D-06 -0.1565700458D-01 TauP ccaa 0.3293892711D-06 0.9874841923D-02 TauP ccbb -0.3011456415D-06 -0.9028119209D-02 TauP cccc -0.1861342454D-06 -0.5580164294D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8945405890 | [2B-A-C]/[A-C] Delta : 0.0527297055 | [B-C]/[A-C] Sigma : 36.9286031271 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.8854946274D-07 0.2654646109D-02 DELTA K : 0.1335459486D-05 0.4003606818D-01 DELTA JK : -0.3800226161D-06 -0.1139279142D-01 delta J : 0.2100795070D-07 0.6298025178D-03 delta K : 0.2114020464D-06 0.6337673912D-02 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.404993113 0.404993086 12141.38728 b 0.113562798 0.113563301 3404.54213 c 0.097340359 0.097339883 2918.17627 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8523369965D-07 0.2555242032D-02 DJK -0.3601280375D-06 -0.1079636696D-01 DK 0.1318880670D-05 0.3953904779D-01 dJ 0.2100795070D-07 0.6298025178D-03 R5 0.1674547602D-07 0.5020167415D-03 R6 -0.1657881545D-08 -0.4970203835D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.8568715510D-07 0.2568836285D-02 D JK : -0.3628487702D-06 -0.1087793247D-01 D K : 0.1321147947D-05 0.3960701905D-01 d 1 : -0.2100795070D-07 -0.6298025178D-03 d 2 : -0.1431153825D-08 -0.4290491228D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.404993113 0.404993101 12141.38771 b 0.113562798 0.113562873 3404.52928 c 0.097340359 0.097340300 2918.18877 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.1305653641D-06 0.3914251145D-02 DJK -0.4757573692D-06 -0.1426284711D-01 DK 0.1389178337D-05 0.4164651883D-01 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8523369965D-07 0.2555242032D-02 DJK -0.3601280375D-06 -0.1079636696D-01 DK 0.1318880670D-05 0.3953904779D-01 dJ 0.2100795070D-07 0.6298025178D-03 R5 0.1674547602D-07 0.5020167415D-03 R6 -0.1657881545D-08 -0.4970203835D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.4049931 A00= 0.4032124 A0= 0.4032124 Be= 0.1135628 B00= 0.1119247 B0= 0.1119247 Ce= 0.0973404 C00= 0.0960240 C0= 0.0960240 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 12141.388 A00= 12088.004 A0= 12088.003 Be= 3404.527 B00= 3355.417 B0= 3355.419 Ce= 2918.191 C00= 2878.728 C0= 2878.726 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.2315684691D-10 0.6942248054D+00 Phi aab -0.5630162411D-11 -0.1687880228D+00 Phi aac -0.5980950540D-11 -0.1793043863D+00 Phi abb 0.1463788913D-11 0.4388328762D-01 Phi abc 0.7186527599D-12 0.2154466773D-01 Phi acc 0.6545921992D-12 0.1962418044D-01 Phi bbb -0.2227207562D-12 -0.6677000296D-02 Phi bbc -0.2213009299D-12 -0.6634434974D-02 Phi bcc -0.1282820684D-12 -0.3845799662D-02 Phi ccc -0.4608557337D-13 -0.1381610732D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.8945405890 | [2B-A-C]/[A-C] Delta : 0.0527297055 | [B-C]/[A-C] Sigma : 36.9286031271 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : -0.1344031648D-12 -0.4029305514D-02 Phi K : 0.3744324531D-10 0.1122520255D+01 Phi JK : 0.2525684131D-11 0.7571810537D-01 Phi KJ : -0.1667767937D-10 -0.4999842493D+00 phi j : -0.4415879572D-13 -0.1323847391D-02 phi k : 0.4744444035D-11 0.1422348539D+00 phi jk : -0.1571739744D-11 -0.4711957213D-01 rho : 0.2267277205D-09 mu : 0.2103981748D-14 nu : 0.4289086685D-15 lambda : 0.3849231680D-14 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : -0.1315490845D-12 -0.3943742338D-02 H K : 0.3664938086D-10 0.1098720797D+01 H JK : 0.2168332027D-11 0.6500495883D-01 H KJ : -0.1552931690D-10 -0.4655572084D+00 h 1 : -0.4473461907D-13 -0.1341110141D-02 h 2 : -0.1427040162D-14 -0.4278158777D-04 h 3 : 0.5758233579D-15 0.1726274998D-04 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.016043 0.016043 0.069952 2 0.019361 0.019361 0.101878 3 0.019638 0.019638 0.104821 4 0.019719 0.019719 0.105684 5 0.020214 0.020214 0.111054 6 0.022654 0.022654 0.139479 7 0.039994 0.040050 0.434737 8 0.041245 0.041317 0.462348 9 0.042341 0.042429 0.487249 10 0.043822 0.043938 0.521942 11 0.045840 0.046002 0.571111 12 0.049289 0.049561 0.660289 13 0.050123 0.050429 0.682829 14 0.055226 0.055803 0.828938 15 0.055764 0.056377 0.845167 16 0.064645 0.066107 1.135823 17 0.067456 0.069300 1.236751 18 0.076200 0.079644 1.578160 19 0.094554 0.103738 2.429962 20 0.123998 0.150351 4.178934 21 0.134704 0.169958 4.931714 22 0.219931 0.380070 13.146507 23 0.244636 0.459336 16.265871 24 0.399496 1.146754 43.377212 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 0.021355 0.040812 2 -0.000736 -0.001404 3 0.015017 0.006349 4 -0.005261 -0.004928 5 0.015658 0.006954 6 -0.022134 -0.062415 7 0.002960 0.002068 8 -0.002444 -0.002703 9 0.020380 0.021308 10 -0.016412 -0.022547 11 0.010419 0.011481 12 0.010175 0.002692 13 0.000970 0.002349 14 -0.022921 -0.022028 15 0.005401 -0.007921 16 0.013910 0.004379 17 0.020209 0.012981 18 -0.046859 -0.043150 19 0.060037 0.058029 20 -0.010620 -0.020453 21 0.007001 0.018725 22 -0.093997 -0.147767 23 -0.038133 -0.076074 24 0.157827 0.346421 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.040958 0.047068 Y(1) (Angs) 0.034071 0.041017 Z(1) (Angs) 0.036638 0.045637 X(2) (Angs) 0.036440 0.038412 Y(2) (Angs) 0.044923 0.057946 Z(2) (Angs) 0.036490 0.045415 X(3) (Angs) 0.034085 0.050978 Y(3) (Angs) 0.017287 0.023949 Z(3) (Angs) 0.011056 0.015247 X(4) (Angs) 0.202870 0.263966 Y(4) (Angs) 0.199765 0.263168 Z(4) (Angs) 0.087243 0.094680 X(5) (Angs) 0.116344 0.118721 Y(5) (Angs) 0.092027 0.094370 Z(5) (Angs) 0.133980 0.158902 X(6) (Angs) 0.124553 0.132246 Y(6) (Angs) 0.142360 0.169189 Z(6) (Angs) 0.079253 0.083663 X(7) (Angs) 0.056520 0.089444 Y(7) (Angs) 0.027719 0.034699 Z(7) (Angs) 0.026318 0.036146 X(8) (Angs) 0.136747 0.185524 Y(8) (Angs) 0.108357 0.118436 Z(8) (Angs) 0.181714 0.210750 X(9) (Angs) 0.139235 0.161932 Y(9) (Angs) 0.127861 0.153152 Z(9) (Angs) 0.079988 0.083102 X(10) (Angs) 0.102141 0.105774 Y(10) (Angs) 0.098716 0.100947 Z(10) (Angs) 0.143092 0.179538 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 1.279724 1.285847 1.286367 Y(1) (Angs) 0.507335 0.506534 0.501163 Z(1) (Angs) 0.328585 0.330265 0.331203 X(2) (Angs) -0.045524 -0.045969 -0.045376 Y(2) (Angs) 0.936040 0.937210 0.929953 Z(2) (Angs) -0.287955 -0.289455 -0.290046 X(3) (Angs) -1.406503 -1.417522 -1.426169 Y(3) (Angs) -0.269572 -0.269055 -0.265882 Z(3) (Angs) 0.014557 0.015834 0.017547 X(4) (Angs) -1.504855 -1.534710 -1.558924 Y(4) (Angs) -0.069621 -0.059727 -0.040288 Z(4) (Angs) 1.341119 1.327368 1.303546 X(5) (Angs) -0.348009 -0.345901 -0.340739 Y(5) (Angs) 1.920199 1.928130 1.921011 Z(5) (Angs) 0.071428 0.069455 0.065239 X(6) (Angs) 0.040039 0.039630 0.041685 Y(6) (Angs) 0.979300 0.980231 0.970851 Z(6) (Angs) -1.374740 -1.381773 -1.379929 X(7) (Angs) 1.731668 1.747683 1.763145 Y(7) (Angs) -0.744940 -0.746833 -0.742560 Z(7) (Angs) -0.152857 -0.155400 -0.158168 X(8) (Angs) 1.005957 1.049771 1.091324 Y(8) (Angs) -1.375335 -1.389000 -1.396097 Z(8) (Angs) -0.041561 -0.034731 -0.028700 X(9) (Angs) 1.196754 1.202005 1.200901 Y(9) (Angs) 0.500670 0.495562 0.481347 Z(9) (Angs) 1.424011 1.432483 1.429277 X(10) (Angs) 2.051542 2.058422 2.050621 Y(10) (Angs) 1.233378 1.242623 1.242874 Z(10) (Angs) 0.060103 0.065278 0.074091 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.523217 0.000000 3 S 2.813896 1.843171 0.000000 4 H 3.018606 2.407256 1.345147 0.000000 5 H 2.170675 1.090514 2.432846 2.628648 0.000000 6 H 2.158909 1.091006 2.362692 3.295880 1.768410 7 O 1.415708 2.449971 3.178383 3.628099 3.387968 8 H 1.938144 2.551231 2.654397 3.149741 3.564623 9 H 1.098584 2.159544 3.058885 2.762390 2.496164 10 H 1.093126 2.146448 3.770810 3.998345 2.495936 6 7 8 9 10 6 H 0.000000 7 O 2.706957 0.000000 8 H 2.873095 0.967700 0.000000 9 H 3.065956 2.079468 2.388241 0.000000 10 H 2.483843 2.015294 2.812289 1.768549 0.000000 Interatomic angles: C1-C2-S3=113.0726 C1-C2-H4= 97.8129 C1-S3-H4= 85.3368 C2-S3-H4= 96.8123 C1-C2-H5=111.2191 C1-H5-S3= 75.1182 S3-C2-H5=109.3539 C1-H5-H4= 77.296 H4-C2-H5= 89.189 H4-S3-H5= 82.8172 C1-C2-H6=110.2503 C1-H6-S3= 76.8252 S3-C2-H6=104.3199 H4-C2-H6=137.5804 H4-S3-H6=123.0988 C1-H6-H5= 66.2411 H5-C2-H6=108.3154 S3-H6-H5= 70.4897 H4-H5-H6= 95.0957 C2-C1-O7=112.8956 S3-C1-O7= 91.2937 S3-C2-O7= 94.4611 H4-C2-O7= 96.6495 H5-C1-O7=140.791 H5-C2-O7=143.3448 H6-C1-O7= 96.2219 H6-C2-O7= 91.4466 S3-H6-O7= 77.3199 H5-H6-O7= 96.1365 C2-C1-H8= 94.1976 C1-H8-S3= 73.721 S3-C2-H8= 72.2943 H4-C2-H8= 78.8141 H4-S3-H8= 98.582 H5-C1-H8=120.2458 H5-C2-H8=154.1736 H5-S3-H8= 88.8553 H6-C1-H8= 88.8866 H6-C2-H8= 95.728 H6-S3-H8= 69.5936 H5-H6-H8= 97.4899 C1-O7-H8=107.3204 C2-O7-H8= 84.7967 S3-H8-O7=114.3707 H6-O7-H8= 89.8974 C2-C1-H9=109.8523 S3-C1-H9= 92.1494 S3-C2-H9= 99.3684 C1-H9-H4= 92.5903 H4-C2-H9= 74.2185 S3-H4-H9= 89.3567 H5-C1-H9= 93.7523 H5-C2-H9= 94.603 S3-H5-H9= 76.7062 H4-H5-H9= 65.1744 H6-C1-H9=138.1304 H6-C2-H9=138.8123 H6-H5-H9= 90.2724 O7-C1-H9=110.9674 C2-H9-O7= 70.5852 H4-H9-O7= 96.0363 H5-H9-O7= 95.1025 H6-O7-H9= 78.4625 H8-C1-H9=100.0129 C2-H9-H8= 68.0331 S3-H8-H9= 74.4789 H4-H9-H8= 75.0061 H5-H9-H8= 93.7125 H6-H8-H9= 70.6003 H8-O7-H9= 96.3205 C2-C1-H10=109.1445 S3-C1-H10=146.0988 S3-C2-H10=141.7574 H4-C2-H10=122.7115 H5-C1-H10= 93.902 H5-C2-H10= 95.3099 S3-H5-H10= 99.8166 H4-H5-H10=102.5321 H6-C1-H10= 93.8104 H6-C2-H10= 94.5549 S3-H6-H10=102.1345 H5-H6-H10= 69.566 O7-C1-H10=106.176 C2-H10-O7= 72.0498 H5-H10-O7= 96.7774 H6-H10-O7= 73.1421 H8-C1-H10=134.2673 H8-C2-H10= 72.9729 S3-H8-H10= 87.1752 H5-H10-H8= 84.1449 H6-H10-H8= 65.3635 H8-O7-H10=138.2763 H9-C1-H10=107.5932 C2-H10-H9= 66.1375 H4-H9-H10=122.3495 H5-H10-H9= 69.2582 H6-H10-H9= 90.6707 O7-H10-H9= 66.3018 H8-H9-H10= 83.7306 Dihedral angles: H4-S3-C2-C1= 68.14 H5-C2-S3-C1=-124.51 H4-S3-H5-C1= 90.16 H5-C2-S3-H4= -56.38 H6-C2-S3-C1= 119.8 H4-S3-H6-C1= 44.77 H6-C2-S3-H4=-172.06 H6-C2-H5-C1=-121.31 H5-H6-S3-C1= -69.14 H6-C2-H5-S3= 113.1 H4-H5-H6-C1= -73.55 H6-C2-H5-H4= 140.62 H5-H6-S3-H4= -24.38 O7-C1-C2-S3= 58.76 O7-C1-C2-H4= 90.08 O7-C1-S3-H4= 119.59 O7-C2-S3-H4= 95.3 O7-C1-C2-H5=-177.75 O7-C1-H5-S3= 40.26 O7-C2-H5-S3=-127.6 O7-C1-H5-H4= 71.62 O7-C2-H5-H4=-100.08 O7-C1-C2-H6= -57.58 O7-C1-H6-S3= 87.19 O7-C2-H6-S3= 94.98 O7-H6-S3-H4= 76.92 O7-C1-H6-H5= 161.42 O7-C2-H6-H5=-148.61 O7-H6-H5-S3= -74.2 O7-H6-H5-H4= -63.97 H8-C1-C2-S3= 36.56 H8-C1-C2-H4= 67.87 H4-S3-H8-C1= -72.81 H8-C2-S3-H4= 96.41 H8-C1-C2-H5= 160.05 H8-C1-H5-S3= 13.78 H8-C2-H5-S3= -89.19 H8-C1-H5-H4= 45.14 H8-C2-H5-H4= -61.67 H8-S3-H5-H4= -98.8 H8-C1-C2-H6= -79.78 H8-C1-H6-S3= 59.64 H8-C2-H6-S3= 73.15 H8-C1-H6-H5= 133.87 H8-C2-H6-H5=-170.44 H8-S3-H6-H5=-111.37 H8-H6-H5-H4= -44.19 H8-O7-C1-C2= -52.25 S3-H8-O7-C1= 24.91 H8-O7-C2-S3= 2.81 H8-O7-C2-H4= 36.6 O7-H8-S3-H4= -90.63 H8-O7-C1-H5= -53.92 H8-O7-C2-H5= 134.23 O7-H8-S3-H5= -8.07 H8-O7-C1-H6= -75.99 H8-O7-C2-H6=-101.68 O7-H8-S3-H6= 31.59 H8-O7-H6-H5= 95.09 H9-C1-C2-S3= -65.67 H9-C1-C2-H4= -34.36 S3-H4-H9-C1= 8.68 H9-C2-S3-H4= 41.91 H9-C1-C2-H5= 57.82 H9-C1-H5-S3= -90.11 H9-C2-H5-S3=-101.62 H9-C1-H5-H4= -58.74 H9-C2-H5-H4= -74.1 H9-H5-S3-H4= 63.33 H9-C1-C2-H6= 177.99 H9-C1-H6-S3= -44.18 H9-C2-H6-S3= 123.15 H6-C1-H9-H4= 30.62 H9-H4-S3-H6= -35.25 H9-C1-H6-H5= 30.05 H9-C2-H6-H5=-120.44 H9-H5-H6-S3= 75.33 H9-C1-O7-C2= 123.82 O7-H9-C2-S3= 88.57 O7-C1-H9-H4= -96.35 O7-H9-C2-H4= 111.22 O7-H9-H4-S3= -30.76 O7-H9-C2-H5=-160.93 O7-H9-H5-S3= 64.03 O7-H9-H5-H4= 94.02 H9-C1-O7-H6= 147.56 O7-H9-C2-H6= -36.13 H9-O7-H6-S3= -69.76 H6-O7-H9-H4= 61.01 O7-H9-H5-H6= -1.47 H9-C1-H8-C2= 111.02 H9-C1-H8-S3= 87.67 H8-H9-C2-S3= 63.3 H8-C1-H9-H4= -69.02 H8-H9-C2-H4= 85.95 H9-H8-S3-H4= -44.79 H8-H9-C2-H5= 173.8 H8-H9-H5-S3= 40.25 H8-H9-H5-H4= 70.24 H9-C1-H8-H6= 138.84 H8-H9-C2-H6= -61.4 H9-H8-S3-H6= 77.43 H6-H8-H9-H4= 73.45 H8-H9-H5-H6= -25.25 H9-C1-O7-H8= 71.57 H8-O7-H9-C2= -79.41 H9-O7-H8-S3= 53.01 H8-O7-H9-H4= -27.59 H8-O7-H9-H5= -87.62 H9-O7-H8-H6= 78.38 H10-C1-C2-S3= 176.58 H10-C1-C2-H4=-152.1 H10-C1-S3-H4=-118.19 H10-C2-S3-H4= 70.79 H10-C1-C2-H5= -59.92 H10-C1-H5-S3= 161.95 H10-C2-H5-S3=-150.3 H10-C1-H5-H4=-166.69 H10-C2-H5-H4=-122.78 H10-H5-S3-H4= 98.06 H10-C1-C2-H6= 60.24 H10-C1-H6-S3=-166.06 H10-C2-H6-S3= 146.46 H10-H6-S3-H4= 38.56 H10-C1-H6-H5= -91.83 H10-C2-H6-H5= -97.13 H10-H6-H5-S3=-111.72 H10-H6-H5-H4=-101.48 H10-C1-O7-C2=-119.55 O7-H10-C2-S3= 31.91 O7-H10-C2-H4= 70.42 O7-H10-C2-H5= 162.87 O7-H10-H5-S3= 4.67 O7-H10-H5-H4= 35.67 H10-C1-O7-H6= -95.81 O7-H10-C2-H6= -88.22 O7-H10-H6-S3= 58.21 O7-H10-H6-H5= 121.8 H10-C1-H8-C2=-122.06 H10-C1-H8-S3=-145.41 H10-C2-H8-S3= 163.74 H10-H8-S3-H4= -81.91 H10-H5-S3-H8= -0.74 H8-H10-H5-H4= 31.7 H10-C1-H8-H6= -94.24 H10-C2-H8-H6= -93.02 H10-H6-S3-H8= -48.44 H8-H10-H6-H5= 110.33 H10-C1-O7-H8=-171.8 H8-O7-H10-C2= -24.91 H10-O7-H8-S3= 18.51 H8-O7-H10-H5= -17.5 H8-O7-H10-H6= -52.12 H10-C1-H9-C2= 118.7 H9-H10-C2-S3= -39.51 H10-C1-H9-H4= 147.89 H9-H10-C2-H4= -1. H10-H9-H4-S3= 30.44 H10-C1-H9-H5= 95.3 H9-H10-C2-H5= 91.45 H9-H10-H5-S3= -56.78 H9-H10-H5-H4= -25.79 H9-H10-C2-H6=-159.64 H9-H10-H6-S3= -6.74 H6-H10-H9-H4= -7.9 H9-H10-H6-H5= 56.86 H10-C1-H9-O7=-115.75 H9-H10-O7-C2= 71.2 O7-H10-H9-H4= -79.12 H9-H10-O7-H6= 98.42 H10-C1-H9-H8=-143.09 H8-H9-H10-C2= 68.68 H10-H9-H8-S3=-105.36 H8-H9-H10-H5= 96.39 H8-H9-H10-H6= 59.91 H9-H10-O7-H8= 46.3 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530774 0.000000 3 S 2.829949 1.851873 0.000000 4 H 3.044735 2.413369 1.333294 0.000000 5 H 2.179807 1.095764 2.445172 2.635751 0.000000 6 H 2.169913 1.096511 2.374302 3.301440 1.775728 7 O 1.421299 2.463971 3.205638 3.666717 3.404274 8 H 1.944737 2.583946 2.710050 3.209645 3.600292 9 H 1.105457 2.171995 3.074647 2.794460 2.511197 10 H 1.099508 2.155823 3.790752 4.024870 2.500141 6 7 8 9 10 6 H 0.000000 7 O 2.721063 0.000000 8 H 2.906572 0.956043 0.000000 9 H 3.083190 2.088704 2.393213 0.000000 10 H 2.497664 2.025634 2.820074 1.777864 0.000000 Interatomic angles: C1-C2-S3=113.2266 C1-C2-H4= 98.5838 C1-S3-H4= 86.0801 C2-S3-H4= 97.1804 C1-C2-H5=111.0982 C1-H5-S3= 75.2069 S3-C2-H5=109.4102 C1-H5-H4= 77.7998 H4-C2-H5= 89.1565 H4-S3-H5= 82.8695 C1-C2-H6=110.2681 C1-H6-S3= 76.8898 S3-C2-H6=104.3353 H4-C2-H6=137.0329 H4-S3-H6=123.3921 C1-H6-H5= 66.1975 H5-C2-H6=108.1905 S3-H6-H5= 70.5222 H4-H5-H6= 94.8972 C2-C1-O7=113.1085 S3-C1-O7= 91.7625 S3-C2-O7= 94.8749 H4-C2-O7= 97.4853 H5-C1-O7=141.0292 H5-C2-O7=143.083 H6-C1-O7= 96.288 H6-C2-O7= 91.3859 S3-H6-O7= 77.6421 H5-H6-O7= 96.1285 C2-C1-H8= 95.3149 C1-H8-S3= 72.7954 S3-C2-H8= 73.2267 H4-C2-H8= 79.8434 H4-S3-H8= 99.3959 H5-C1-H8=121.4892 H5-C2-H8=153.8835 H5-S3-H8= 88.4386 H6-C1-H8= 89.7124 H6-C2-H8= 95.7633 H6-S3-H8= 69.3729 H5-H6-H8= 97.5749 C1-O7-H8=108.1795 C2-O7-H8= 86.2468 S3-H8-O7=112.9161 H6-O7-H8= 91.4312 C2-C1-H9=109.905 S3-C1-H9= 92.0408 S3-C2-H9= 99.3465 C1-H9-H4= 92.2204 H4-C2-H9= 74.8894 S3-H4-H9= 88.9756 H5-C1-H9= 93.9563 H5-C2-H9= 94.6737 S3-H5-H9= 76.6695 H4-H5-H9= 65.7154 H6-C1-H9=138.1837 H6-C2-H9=138.8408 H6-H5-H9= 90.3003 O7-C1-H9=110.8913 C2-H9-O7= 70.6315 H4-H9-O7= 96.2612 H5-H9-O7= 95.0329 H6-O7-H9= 78.5278 H8-C1-H9= 99.6863 C2-H9-H8= 68.7482 S3-H8-H9= 73.8025 H4-H9-H8= 76.0052 H5-H9-H8= 94.4305 H6-H8-H9= 70.3881 H8-O7-H9= 96.4806 C2-C1-H10=108.9903 S3-C1-H10=145.8864 S3-C2-H10=142.0097 H4-C2-H10=123.3973 H5-C1-H10= 93.4712 H5-C2-H10= 94.8864 S3-H5-H10=100.0814 H4-H5-H10=103.1649 H6-C1-H10= 93.856 H6-C2-H10= 94.7126 S3-H6-H10=102.1395 H5-H6-H10= 69.2628 O7-C1-H10=106.2422 C2-H10-O7= 72.133 H5-H10-O7= 97.0045 H6-H10-O7= 73.1248 H8-C1-H10=133.8361 H8-C2-H10= 72.3848 S3-H8-H10= 86.5216 H5-H10-H8= 84.9493 H6-H10-H8= 65.9412 H8-O7-H10=139.282 H9-C1-H10=107.4718 C2-H10-H9= 66.221 H4-H9-H10=121.7577 H5-H10-H9= 69.5543 H6-H10-H9= 90.6899 O7-H10-H9= 66.2458 H8-H9-H10= 83.6888 Dihedral angles: H4-S3-C2-C1= 68.99 H5-C2-S3-C1=-124.51 H4-S3-H5-C1= 91.12 H5-C2-S3-H4= -55.52 H6-C2-S3-C1= 119.92 H4-S3-H6-C1= 45.84 H6-C2-S3-H4=-171.09 H6-C2-H5-C1=-121.17 H5-H6-S3-C1= -69.07 H6-C2-H5-S3= 113.09 H4-H5-H6-C1= -74.23 H6-C2-H5-H4= 139.95 H5-H6-S3-H4= -23.24 O7-C1-C2-S3= 59.25 O7-C1-C2-H4= 90.41 O7-C1-S3-H4= 120.44 O7-C2-S3-H4= 96.22 O7-C1-C2-H5=-177.17 O7-C1-H5-S3= 40.99 O7-C2-H5-S3=-128.24 O7-C1-H5-H4= 71.88 O7-C2-H5-H4=-101.38 O7-C1-C2-H6= -57.22 O7-C1-H6-S3= 87.72 O7-C2-H6-S3= 95.39 O7-H6-S3-H4= 77.92 O7-C1-H6-H5= 161.96 O7-C2-H6-H5=-148.19 O7-H6-H5-S3= -74.56 O7-H6-H5-H4= -64.93 H8-C1-C2-S3= 37.04 H8-C1-C2-H4= 68.2 H4-S3-H8-C1= -72.8 H8-C2-S3-H4= 97.12 H8-C1-C2-H5= 160.62 H8-C1-H5-S3= 14.05 H8-C2-H5-S3= -91.35 H8-C1-H5-H4= 44.95 H8-C2-H5-H4= -64.49 H8-S3-H5-H4= -99.67 H8-C1-C2-H6= -79.43 H8-C1-H6-S3= 60.61 H8-C2-H6-S3= 74.12 H8-C1-H6-H5= 134.85 H8-C2-H6-H5=-169.45 H8-S3-H6-H5=-110.99 H8-H6-H5-H4= -45.65 H8-O7-C1-C2= -53.69 S3-H8-O7-C1= 25.76 H8-O7-C2-S3= 2.32 H8-O7-C2-H4= 35.66 O7-H8-S3-H4= -91.22 H8-O7-C1-H5= -55.8 H8-O7-C2-H5= 134.3 O7-H8-S3-H5= -8.71 H8-O7-C1-H6= -77.33 H8-O7-C2-H6=-102.19 O7-H8-S3-H6= 31.04 H8-O7-H6-H5= 95.44 H9-C1-C2-S3= -65.28 H9-C1-C2-H4= -34.12 S3-H4-H9-C1= 9.56 H9-C2-S3-H4= 42.85 H9-C1-C2-H5= 58.3 H9-C1-H5-S3= -89.84 H9-C2-H5-S3=-101.63 H9-C1-H5-H4= -58.95 H9-C2-H5-H4= -74.76 H9-H5-S3-H4= 64.29 H9-C1-C2-H6= 178.25 H9-C1-H6-S3= -43.68 H9-C2-H6-S3= 123.16 H6-C1-H9-H4= 29.89 H9-H4-S3-H6= -36.2 H9-C1-H6-H5= 30.57 H9-C2-H6-H5=-120.41 H9-H5-H6-S3= 75.28 H9-C1-O7-C2= 123.99 O7-H9-C2-S3= 89.09 O7-C1-H9-H4= -97.16 O7-H9-C2-H4= 111.8 O7-H9-H4-S3= -29.83 O7-H9-C2-H5=-160.34 O7-H9-H5-S3= 64.56 O7-H9-H5-H4= 94.3 H9-C1-O7-H6= 147.63 O7-H9-C2-H6= -35.63 H9-O7-H6-S3= -69.36 H6-O7-H9-H4= 60.22 O7-H9-H5-H6= -0.94 H9-C1-H8-C2= 111.27 H9-C1-H8-S3= 87.94 H8-H9-C2-S3= 64.21 H8-C1-H9-H4= -70.66 H8-H9-C2-H4= 86.92 H9-H8-S3-H4= -44.52 H8-H9-C2-H5= 174.78 H8-H9-H5-S3= 41.1 H8-H9-H5-H4= 70.84 H9-C1-H8-H6= 139.04 H8-H9-C2-H6= -60.51 H9-H8-S3-H6= 77.75 H6-H8-H9-H4= 72.36 H8-H9-H5-H6= -24.39 H9-C1-O7-H8= 70.31 H8-O7-H9-C2= -81.08 H9-O7-H8-S3= 53.7 H8-O7-H9-H4= -29.93 H8-O7-H9-H5= -89.53 H9-O7-H8-H6= 78.62 H10-C1-C2-S3= 177.18 H10-C1-C2-H4=-151.66 H10-C1-S3-H4=-116.58 H10-C2-S3-H4= 71.2 H10-C1-C2-H5= -59.23 H10-C1-H5-S3= 162.36 H10-C2-H5-S3=-150.32 H10-C1-H5-H4=-166.75 H10-C2-H5-H4=-123.45 H10-H5-S3-H4= 98.89 H10-C1-C2-H6= 60.71 H10-C1-H6-S3=-165.46 H10-C2-H6-S3= 146.85 H10-H6-S3-H4= 39.36 H10-C1-H6-H5= -91.21 H10-C2-H6-H5= -96.72 H10-H6-H5-S3=-111.86 H10-H6-H5-H4=-102.24 H10-C1-O7-C2=-119.53 O7-H10-C2-S3= 32.59 O7-H10-C2-H4= 71.02 O7-H10-C2-H5= 163.23 O7-H10-H5-S3= 5. O7-H10-H5-H4= 35.61 H10-C1-O7-H6= -95.89 O7-H10-C2-H6= -88.02 O7-H10-H6-S3= 58.72 O7-H10-H6-H5= 122.22 H10-C1-H8-C2=-122.85 H10-C1-H8-S3=-146.17 H10-C2-H8-S3= 163.6 H10-H8-S3-H4= -81.82 H10-H5-S3-H8= -0.78 H8-H10-H5-H4= 31.37 H10-C1-H8-H6= -95.07 H10-C2-H8-H6= -93.13 H10-H6-S3-H8= -48.39 H8-H10-H6-H5= 110.93 H10-C1-O7-H8=-173.21 H8-O7-H10-C2= -26.75 H10-O7-H8-S3= 20.34 H8-O7-H10-H5= -19.46 H8-O7-H10-H6= -53.94 H10-C1-H9-C2= 118.48 H9-H10-C2-S3= -38.72 H10-C1-H9-H4= 147.12 H9-H10-C2-H4= -0.29 H10-H9-H4-S3= 31.69 H10-C1-H9-H5= 94.9 H9-H10-C2-H5= 91.92 H9-H10-H5-S3= -56.39 H9-H10-H5-H4= -25.77 H9-H10-C2-H6=-159.33 H9-H10-H6-S3= -6.15 H6-H10-H9-H4= -8.64 H9-H10-H6-H5= 57.35 H10-C1-H9-O7=-115.72 H9-H10-O7-C2= 71.28 O7-H10-H9-H4= -79.83 H9-H10-O7-H6= 98.47 H10-C1-H9-H8=-142.22 H8-H9-H10-C2= 69.48 H10-H9-H8-S3=-105.1 H8-H9-H10-H5= 97.24 H8-H9-H10-H6= 60.59 H9-H10-O7-H8= 44.53 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530800 0.000000 3 S 2.836299 1.852357 0.000000 4 H 3.055209 2.402443 1.312368 0.000000 5 H 2.175817 1.093464 2.441912 2.619937 0.000000 6 H 2.167444 1.094119 2.374245 3.284111 1.771317 7 O 1.419031 2.466869 3.229524 3.696747 3.401596 8 H 1.940919 2.602094 2.759944 3.261427 3.614254 9 H 1.101573 2.170374 3.074545 2.811502 2.511949 10 H 1.095594 2.150283 3.790463 4.023292 2.485670 6 7 8 9 10 6 H 0.000000 7 O 2.718806 0.000000 8 H 2.920616 0.946158 0.000000 9 H 3.078154 2.081837 2.379600 0.000000 10 H 2.494794 2.019539 2.809802 1.771574 0.000000 Interatomic angles: C1-C2-S3=113.5952 C1-C2-H4= 99.5414 C1-S3-H4= 86.6687 C2-S3-H4= 97.305 C1-C2-H5=110.9164 C1-H5-S3= 75.5451 S3-C2-H5=109.2571 C1-H5-H4= 78.5464 H4-C2-H5= 88.8732 H4-S3-H5= 82.639 C1-C2-H6=110.2128 C1-H6-S3= 77.1425 S3-C2-H6=104.4099 H4-C2-H6=136.5504 H4-S3-H6=123.3512 C1-H6-H5= 66.1789 H5-C2-H6=108.136 S3-H6-H5= 70.4711 H4-H5-H6= 94.844 C2-C1-O7=113.4436 S3-C1-O7= 92.6458 S3-C2-O7= 95.7345 H4-C2-O7= 98.7776 H5-C1-O7=141.3562 H5-C2-O7=142.6698 H6-C1-O7= 96.3509 H6-C2-O7= 91.1609 S3-H6-O7= 78.3857 H5-H6-O7= 96.207 C2-C1-H8= 96.3805 C1-H8-S3= 71.8359 S3-C2-H8= 74.4467 H4-C2-H8= 81.2326 H4-S3-H8=100.3164 H5-C1-H8=122.6881 H5-C2-H8=153.5806 H5-S3-H8= 87.8002 H6-C1-H8= 90.4428 H6-C2-H8= 95.6644 H6-S3-H8= 68.8701 H5-H6-H8= 97.7501 C1-O7-H8=108.6409 C2-O7-H8= 87.4245 S3-H8-O7=111.5376 H6-O7-H8= 92.7059 C2-C1-H9=110.004 S3-C1-H9= 91.7862 S3-C2-H9= 99.3844 C1-H9-H4= 92.0011 H4-C2-H9= 75.6892 S3-H4-H9= 88.6487 H5-C1-H9= 94.3338 H5-C2-H9= 94.8791 S3-H5-H9= 76.7107 H4-H5-H9= 66.4005 H6-C1-H9=138.2714 H6-C2-H9=138.6897 H6-H5-H9= 90.1776 O7-C1-H9=110.7363 C2-H9-O7= 70.8856 H4-H9-O7= 97.0035 H5-H9-O7= 95.0845 H6-O7-H9= 78.5308 H8-C1-H9= 99.1755 C2-H9-H8= 69.5903 S3-H8-H9= 73.061 H4-H9-H8= 77.3505 H5-H9-H8= 95.2334 H6-H8-H9= 70.1602 H8-O7-H9= 96.3137 C2-C1-H10=108.7833 S3-C1-H10=145.5141 S3-C2-H10=142.4135 H4-C2-H10=124.0932 H5-C1-H10= 92.9342 H5-C2-H10= 94.3804 S3-H5-H10=100.5666 H4-H5-H10=103.9697 H6-C1-H10= 93.9343 H6-C2-H10= 94.9155 S3-H6-H10=102.2154 H6-H5-H10= 69.4426 O7-C1-H10=106.1439 C2-H10-O7= 72.4645 H5-H10-O7= 97.519 H6-H10-O7= 73.211 H8-C1-H10=133.4996 H8-C2-H10= 71.776 S3-H8-H10= 85.7676 H5-H10-H8= 85.8507 H6-H10-H8= 66.5062 H8-O7-H10=139.8535 H9-C1-H10=107.4716 C2-H10-H9= 66.3877 H4-H9-H10=121.0891 H5-H10-H9= 70.035 H6-H10-H9= 90.7296 O7-H10-H9= 66.2404 H8-H9-H10= 83.8313 Dihedral angles: H4-S3-C2-C1= 69.9 H5-C2-S3-C1=-124.42 H4-S3-H5-C1= 92.15 H5-C2-S3-H4= -54.52 H6-C2-S3-C1= 120.1 H4-S3-H6-C1= 46.95 H6-C2-S3-H4=-170. H6-C2-H5-C1=-120.96 H5-H6-S3-C1= -68.99 H6-C2-H5-S3= 113.07 H4-H5-H6-C1= -75.11 H6-C2-H5-H4= 139.26 H5-H6-S3-H4= -22.04 O7-C1-C2-S3= 60.24 O7-C1-C2-H4= 91.3 O7-C1-S3-H4= 121.78 O7-C2-S3-H4= 97.31 O7-C1-C2-H5=-176.24 O7-C1-H5-S3= 42.29 O7-C2-H5-S3=-129.24 O7-C1-H5-H4= 72.72 O7-C2-H5-H4=-103.06 O7-C1-C2-H6= -56.52 O7-C1-H6-S3= 88.75 O7-C2-H6-S3= 96.22 O7-H6-S3-H4= 78.92 O7-C1-H6-H5= 162.84 O7-C2-H6-H5=-147.51 O7-H6-H5-S3= -75.32 O7-H6-H5-H4= -66.25 H8-C1-C2-S3= 37.8 H8-C1-C2-H4= 68.86 H4-S3-H8-C1= -72.33 H8-C2-S3-H4= 98.03 H8-C1-C2-H5= 161.32 H8-C1-H5-S3= 14.53 H8-C2-H5-S3= -93.72 H8-C1-H5-H4= 44.97 H8-C2-H5-H4= -67.53 H8-S3-H5-H4=-100.7 H8-C1-C2-H6= -78.96 H8-C1-H6-S3= 61.82 H8-C2-H6-S3= 75.36 H8-C1-H6-H5= 135.91 H8-C2-H6-H5=-168.38 H8-S3-H6-H5=-110.63 H8-H6-H5-H4= -47.29 H8-O7-C1-C2= -55.22 S3-H8-O7-C1= 26.54 H8-O7-C2-S3= 1.91 H8-O7-C2-H4= 34.85 O7-H8-S3-H4= -91.34 H8-O7-C1-H5= -58.04 H8-O7-C2-H5= 134.62 O7-H8-S3-H5= -9.23 H8-O7-C1-H6= -78.65 H8-O7-C2-H6=-102.7 H8-O7-H6-S3= 27.25 H8-O7-H6-H5= 95.81 H9-C1-C2-S3= -64.41 H9-C1-C2-H4= -33.35 S3-H4-H9-C1= 11.01 H9-C2-S3-H4= 44.05 H9-C1-C2-H5= 59.11 H9-C1-H5-S3= -89.27 H9-C2-H5-S3=-101.72 H9-C1-H5-H4= -58.84 H9-C2-H5-H4= -75.53 H9-H5-S3-H4= 65.45 H9-C1-C2-H6= 178.83 H9-C1-H6-S3= -42.56 H9-C2-H6-S3= 123.19 H6-C1-H9-H4= 28.45 H9-H4-S3-H6= -37.31 H9-C1-H6-H5= 31.54 H9-C2-H6-H5=-120.55 H9-H5-H6-S3= 75.39 H9-C1-O7-C2= 124.25 O7-H9-C2-S3= 90.11 O7-C1-H9-H4= -98.58 O7-H9-C2-H4= 112.99 O7-H9-H4-S3= -28.42 O7-H9-C2-H5=-159.43 O7-H9-H5-S3= 65.57 O7-H9-H5-H4= 95.11 H9-C1-O7-H6= 147.68 O7-H9-C2-H6= -34.65 H9-O7-H6-S3= -68.64 H6-O7-H9-H4= 59.04 O7-H9-H5-H6= -0.1 H9-C1-H8-C2= 111.51 H9-C1-H8-S3= 88.14 H8-H9-C2-S3= 65.39 H8-C1-H9-H4= -72.67 H8-H9-C2-H4= 88.27 H9-H8-S3-H4= -43.81 H8-H9-C2-H5= 175.85 H8-H9-H5-S3= 42.19 H8-H9-H5-H4= 71.74 H9-C1-H8-H6= 139.22 H8-H9-C2-H6= -59.37 H9-H8-S3-H6= 78.11 H6-H8-H9-H4= 71.09 H8-H9-H5-H6= -23.47 H9-C1-O7-H8= 69.03 H8-O7-H9-C2= -82.63 H9-O7-H8-S3= 54.24 H8-O7-H9-H4= -32.45 H8-O7-H9-H5= -91.43 H9-O7-H8-H6= 78.75 H10-C1-C2-S3= 178.12 H10-C1-C2-H4=-150.82 H10-C1-S3-H4=-114.24 H10-C2-S3-H4= 71.39 H10-C1-C2-H5= -58.36 H10-C1-H5-S3= 162.95 H10-C2-H5-S3=-150.3 H10-C1-H5-H4=-166.62 H10-C2-H5-H4=-124.11 H10-H5-S3-H4= 99.7 H10-C1-C2-H6= 61.36 H10-C1-H6-S3=-164.51 H10-C2-H6-S3= 147.49 H10-H6-S3-H4= 40.07 H10-C1-H6-H5= -90.42 H10-C2-H6-H5= -96.25 H10-H5-H6-S3= 112.18 H10-C1-O7-C2=-119.4 O7-H10-C2-S3= 33.87 O7-H10-C2-H4= 72.19 O7-H10-C2-H5= 163.79 O7-H10-H5-S3= 5.59 O7-H10-H5-H4= 35.89 H10-C1-O7-H6= -95.97 O7-H10-C2-H6= -87.55 O7-H10-H6-S3= 59.76 O7-H10-H5-H6= -54.09 H10-C1-H8-C2=-123.56 H10-C1-H8-S3=-146.93 H10-C2-H8-S3= 163.26 H10-H8-S3-H4= -81.23 H10-H5-S3-H8= -1. H8-H10-H5-H4= 31.29 H10-C1-H8-H6= -95.85 H10-C2-H8-H6= -93.32 H10-H6-S3-H8= -48.52 H8-H10-H5-H6= -58.69 H10-C1-O7-H8=-174.62 H8-O7-H10-C2= -28.72 H10-O7-H8-S3= 22.19 H8-O7-H10-H5= -21.63 H8-O7-H10-H6= -55.85 H10-C1-H9-C2= 118.28 H9-H10-C2-S3= -37.29 H10-C1-H9-H4= 145.9 H9-H10-C2-H4= 1.03 H10-H9-H4-S3= 33.73 H10-C1-H9-H5= 94.45 H9-H10-C2-H5= 92.64 H9-H10-H5-S3= -55.7 H9-H10-H5-H4= -25.4 H9-H10-C2-H6=-158.7 H9-H10-H6-S3= -5.11 H6-H10-H9-H4= -9.99 H9-H10-H5-H6=-115.38 H10-C1-H9-O7=-115.52 H9-H10-O7-C2= 71.35 O7-H10-H9-H4= -81.25 H9-H10-O7-H6= 98.47 H10-C1-H9-H8=-141.43 H8-H9-H10-C2= 70.34 H10-H9-H8-S3=-104.8 H8-H9-H10-H5= 98.13 H8-H9-H10-H6= 61.21 H9-H10-O7-H8= 42.63 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.6744 Y= 1.5428 Z= 1.0642 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.6238 Y= 1.4695 Z= 1.0495 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= -0.5878 Y= 1.4368 Z= 1.0578 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 5 7 7 -32.290 121.095 24.949 10 17 20 -4.183 12.402 5.050 10 16 21 -4.403 14.492 8.073 15 16 24 -2.373 -10.155 12.431 16 20 21 -1.162 24.151 3386.655 17 21 21 -1.382 -16.010 97.155 18 19 24 2.661 6.766 1.737 19 20 24 0.489 16.344 9527.980 20 23 23 -6.668 21.928 3.047 9 Active Fermi resonances over 9 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 2 2 3 3 87.92997 -50.712 3 3 4 4 25.07285 -84.140 9 9 10 10 96.12941 -18.476 20 20 21 21 77.17223 -16.919 4 Active 2-2 Darling-Dennison resonances over 4 (1-1) I J Freq. Diff. Darl. Denn. 3 5 87.26407 20.050 3 4 12.53643 -53.226 4 5 74.72764 16.567 9 10 48.06471 -35.584 10 11 60.46628 -17.988 16 17 38.80636 20.476 20 21 38.58612 -135.285 22 23 27.64191 49.871 23 24 95.38958 38.701 9 Active 1-1 Darling-Dennison resonances over 9 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.420137D-05 0.000000D+00 3 0.165081D-04 0.902909D-03 0.000000D+00 4 0.893223D-05 0.688094D-03 0.599618D-05 0.000000D+00 5 0.279766D-04 0.180753D-04 0.500691D-03 0.432200D-03 0.000000D+00 6 0.138697D-05 0.168061D-04 0.615809D-05 0.102340D-04 0.626198D-05 7 0.474035D-03 0.959833D-02 0.272502D+00 0.171280D+00 0.205208D+00 8 0.464899D-02 0.945055D+00 0.814341D-02 0.213768D-02 0.645818D-03 9 0.910634D-01 0.196174D-01 0.923364D-01 0.703644D-01 0.681559D-01 10 0.102068D+00 0.708937D-02 0.871577D-03 0.257402D-01 0.444544D+00 11 0.194079D-01 0.185443D+00 0.991296D-01 0.280912D-01 0.176387D-01 12 0.298332D-03 0.616876D-01 0.839746D-01 0.572893D-01 0.115037D+00 13 0.119658D+00 0.439727D-01 0.298160D-01 0.985613D-01 0.754108D-01 14 0.176634D-01 0.875509D-02 0.239336D-01 0.266608D+00 0.133336D+00 15 0.309183D-01 0.194031D-02 0.106040D-01 0.166018D-02 0.182309D-01 16 0.518297D-01 0.175533D-01 0.481990D-01 0.248138D-01 0.136825D+00 17 0.262705D-02 0.223661D-01 0.105480D+00 0.494138D-01 0.497297D-01 18 0.187697D-02 0.108705D-01 0.277072D+00 0.363222D+00 0.124580D-02 19 0.172001D-01 0.337745D-02 0.849049D-01 0.369530D-01 0.396545D-01 20 0.293932D+00 0.219352D-02 0.225545D+00 0.175405D+00 0.159764D-01 21 0.124441D+01 0.427480D-03 0.242084D-01 0.108878D-01 0.699552D-02 22 0.407304D-01 0.274657D-02 0.461956D-01 0.254376D+00 0.212063D+00 23 0.296765D+00 0.190894D-02 0.937483D-03 0.181205D-01 0.470064D-02 24 0.628096D-01 0.183405D-02 0.221865D-01 0.236206D+00 0.173052D+00 6 7 8 9 10 6 0.000000D+00 7 0.373692D-04 0.000000D+00 8 0.651952D-03 0.152446D-02 0.000000D+00 9 0.218071D-04 0.160854D+00 0.117049D-02 0.000000D+00 10 0.644951D-04 0.535276D-01 0.409142D-02 0.650291D-02 0.000000D+00 11 0.648414D-02 0.281976D-01 0.985067D-01 0.651044D-02 0.141052D-01 12 0.256573D-01 0.896242D-02 0.518131D-01 0.812892D-02 0.809618D-02 13 0.106912D-01 0.823752D-01 0.267318D-01 0.721291D-02 0.117783D-02 14 0.141592D+00 0.176358D-02 0.191144D-01 0.249872D-01 0.119848D-01 15 0.226446D-02 0.416099D-02 0.465187D-02 0.152318D-01 0.350397D-02 16 0.293830D-02 0.346452D-02 0.182333D-01 0.251644D-01 0.321241D-01 17 0.287726D+00 0.469680D-02 0.100580D-01 0.129313D-01 0.154920D-01 18 0.254232D+00 0.292636D-02 0.488931D-02 0.867346D-03 0.121237D-01 19 0.466489D-01 0.665742D-02 0.306281D-02 0.246566D-02 0.156908D-01 20 0.880406D-01 0.224718D-02 0.406561D-02 0.475429D-01 0.451289D-01 21 0.775419D-01 0.116683D-02 0.730204D-02 0.144245D+00 0.133582D+00 22 0.111426D+00 0.371587D-02 0.830444D-02 0.829403D-01 0.608521D-01 23 0.235817D+01 0.173603D-02 0.194410D-02 0.343645D-01 0.302916D-01 24 0.113098D+00 0.549201D-02 0.367512D-02 0.285112D-01 0.747842D-03 11 12 13 14 15 11 0.000000D+00 12 0.827451D-02 0.000000D+00 13 0.288995D-02 0.201034D-01 0.000000D+00 14 0.320767D-01 0.449991D-01 0.581459D-01 0.000000D+00 15 0.834558D-02 0.533245D-01 0.312828D-02 0.786255D-01 0.000000D+00 16 0.806690D-02 0.401161D-02 0.171169D-01 0.441248D-01 0.598029D-01 17 0.156059D-01 0.572404D-02 0.143620D-01 0.222317D-01 0.100952D-01 18 0.252214D-01 0.462347D-01 0.102259D-01 0.225801D-01 0.458921D-02 19 0.936187D-02 0.634624D-02 0.525682D-01 0.346285D-01 0.964836D-02 20 0.549469D-02 0.341752D-01 0.101750D-01 0.237819D-01 0.205612D+00 21 0.415091D-01 0.107978D-01 0.231366D+00 0.134346D-01 0.256946D-01 22 0.160761D-02 0.485639D-01 0.159564D-01 0.367514D-01 0.306943D+00 23 0.686360D-02 0.715259D-02 0.378074D-01 0.805899D-01 0.196273D-01 24 0.102362D-01 0.719366D-01 0.293169D-01 0.397087D-01 0.360169D+00 16 17 18 19 20 16 0.000000D+00 17 0.890951D-02 0.000000D+00 18 0.162133D-01 0.173702D-01 0.000000D+00 19 0.346826D-01 0.259487D-01 0.246831D-01 0.000000D+00 20 0.183428D-01 0.154006D-01 0.263834D-02 0.297374D-01 0.000000D+00 21 0.538195D-01 0.797553D-02 0.810613D-02 0.945732D-02 0.111912D-01 22 0.148476D+00 0.227614D-01 0.293159D-01 0.761695D-01 0.325665D-01 23 0.181402D-01 0.114592D+00 0.110920D+00 0.300786D-01 0.402787D-02 24 0.101379D+00 0.678517D-01 0.159676D-01 0.137323D+00 0.103513D+00 21 22 23 24 21 0.000000D+00 22 0.437907D-02 0.000000D+00 23 0.172406D-04 0.414193D-02 0.000000D+00 24 0.279929D-01 0.415761D-01 0.127753D-01 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.192277D+03 2 0.695516D+00 -0.676422D+02 3 -0.166171D+01 -0.101278D+03 -0.523628D+02 4 -0.941575D+00 -0.150891D+03 -0.176619D+03 -0.418568D+02 5 -0.303889D+01 -0.582007D+01 -0.242313D+02 -0.147752D+02 -0.123264D+03 6 -0.469442D+00 -0.129710D+01 -0.244546D+00 -0.569630D+00 -0.255441D+00 7 0.384077D+00 0.242832D+00 0.333412D+02 0.262238D+02 0.274068D+02 8 0.248617D+01 0.425327D+02 0.212190D+02 0.313656D+02 0.117345D+01 9 0.464021D+02 0.108564D+01 0.323097D+02 0.233093D+02 0.432692D+02 10 0.417964D+02 0.509901D+01 0.402364D+01 0.402847D+01 0.719322D+02 11 0.679473D+01 0.507750D+02 0.277383D+02 0.389243D+02 0.364261D+01 12 -0.163970D+00 0.390743D+02 0.192396D+02 0.245122D+02 0.116329D+02 13 0.531701D+02 0.153081D+02 0.329183D+02 0.274882D+02 0.101087D+02 14 0.877449D+01 0.170572D+02 0.198732D+02 0.183638D+02 0.132745D+02 15 0.175245D+02 0.157712D+01 0.289686D+01 0.253797D+01 0.761544D+01 16 0.251033D+02 0.712207D+01 0.128102D+02 0.107200D+02 0.251359D+02 17 -0.401263D+00 0.173176D+02 0.155065D+02 0.161824D+02 0.152880D+02 18 0.191189D+01 0.435035D+02 0.180827D+02 0.259903D+02 0.219310D+01 19 0.527772D+01 0.851244D+01 0.110898D+02 0.995767D+01 0.103553D+02 20 0.107543D+03 0.308687D+02 0.152162D+02 0.202536D+02 0.784693D+01 21 0.530720D+03 0.116604D+01 0.611361D+00 0.797606D+00 0.687048D+01 22 0.155352D+02 0.188647D+02 0.297291D+02 0.262698D+02 0.387367D+02 23 0.117008D+03 0.334606D+01 0.193867D+01 0.221816D+01 0.443162D+01 24 0.559650D+02 0.141236D+02 0.247958D+02 0.211946D+02 0.257858D+02 6 7 8 9 10 6 -0.104388D+03 7 -0.881920D-01 -0.770842D+01 8 -0.327070D+00 -0.972177D+00 -0.102232D+02 9 0.851106D-01 -0.710751D+01 -0.152693D+01 -0.120460D+02 10 -0.278781D+00 -0.389735D+01 -0.187537D+01 -0.242388D+02 -0.116917D+02 11 0.483696D+00 -0.208873D+01 -0.633159D+01 -0.720845D+01 -0.515672D+01 12 0.194035D+01 -0.245425D+01 -0.566979D+01 -0.356116D+01 -0.763065D+01 13 0.114801D+01 -0.218872D+01 -0.419722D+01 -0.279862D+02 -0.164497D+02 14 0.141746D+02 -0.118798D+02 -0.886660D+01 -0.533577D+01 -0.330813D+01 15 0.273956D+00 -0.290177D+01 -0.120820D+01 -0.998711D+01 -0.102912D+02 16 0.413102D+00 -0.122315D+02 -0.236098D+01 -0.880215D+01 -0.851211D+01 17 0.367519D+02 -0.825175D+01 -0.512714D+01 -0.366000D+01 -0.495626D+01 18 0.371580D+02 -0.677790D+00 -0.237174D+02 -0.179157D+01 -0.106445D+01 19 0.869023D+01 -0.540542D+01 -0.289593D+01 -0.269941D+01 -0.143233D+01 20 0.113443D+02 -0.225394D+01 -0.163167D+02 -0.631593D+01 -0.645070D+01 21 0.130502D+02 -0.153617D+01 -0.274260D+01 -0.267935D+02 -0.213819D+02 22 0.116022D+02 -0.170095D+02 -0.905809D+01 -0.438325D+01 -0.354618D+01 23 0.401441D+03 -0.751232D+00 -0.245211D+01 -0.691272D+01 -0.510059D+01 24 0.124370D+02 -0.127408D+02 -0.837905D+01 -0.111318D+02 -0.744844D+01 11 12 13 14 15 11 -0.112321D+02 12 -0.221711D+02 -0.679862D+01 13 -0.152332D+02 -0.109787D+02 -0.786253D+01 14 -0.626020D+01 -0.797949D+01 -0.639712D+01 -0.285739D+01 15 -0.354808D+01 -0.661162D+01 -0.958450D+01 -0.494514D+01 -0.105700D+02 16 -0.652779D+01 -0.558353D+01 -0.118474D+02 -0.473937D+01 -0.934386D+01 17 -0.918362D+01 -0.721310D+01 -0.482073D+01 -0.940938D+01 -0.642559D+01 18 -0.935799D+01 -0.749694D+01 -0.417834D+01 -0.132827D+02 -0.318224D+01 19 -0.187771D+01 -0.480839D+01 -0.425331D+01 -0.616580D+01 -0.686094D+00 20 -0.605211D+01 -0.514986D+01 -0.926394D+01 -0.620311D+01 -0.309736D+01 21 -0.327135D+01 -0.177464D+00 -0.322349D+02 -0.611849D+01 -0.128333D+02 22 -0.423669D+01 -0.272967D+01 -0.595273D+01 -0.102952D+02 0.216927D+01 23 -0.237670D+01 0.313700D+00 -0.880554D+01 -0.136184D+02 -0.275929D+01 24 -0.266777D+01 -0.198208D+01 -0.132002D+02 -0.664332D+01 0.497356D+01 16 17 18 19 20 16 -0.418249D+01 17 -0.720043D+01 -0.559138D+01 18 -0.629864D+01 -0.164497D+02 -0.940779D+01 19 -0.534415D+01 -0.447190D+01 -0.869436D+01 -0.635455D+01 20 -0.734723D+01 -0.679340D+01 -0.169970D+02 -0.660012D+01 -0.163044D+02 21 -0.132858D+02 -0.276292D+01 -0.438108D+01 -0.954522D+01 -0.220011D+03 22 -0.745715D+01 -0.122941D+02 -0.103977D+02 -0.938605D+01 -0.165624D+02 23 -0.515388D+01 -0.317018D+02 -0.389207D+02 -0.136720D+02 -0.825386D+02 24 -0.151974D+02 -0.558958D+01 -0.662768D+01 -0.325020D+01 -0.186673D+02 21 22 23 24 21 -0.283620D+03 22 -0.325925D+02 -0.776858D+01 23 -0.272942D+03 -0.298906D+02 -0.317343D+03 24 -0.624136D+02 -0.237420D+02 -0.422160D+02 -0.114567D+02 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.993954D+02 2 0.312323D-01 0.356850D+02 3 0.112212D+00 0.552362D+02 0.280920D+02 4 0.951953D-01 0.819678D+02 0.941793D+02 0.225124D+02 5 0.926835D-01 0.271980D+01 0.135965D+02 0.825313D+01 0.635520D+02 6 0.280358D-01 0.931120D-01 0.357483D-01 0.543743D-01 0.427173D-01 7 -0.546304D+00 -0.694167D+00 -0.347285D+02 -0.237233D+02 -0.515359D+02 8 -0.222877D+01 -0.634678D+02 -0.210539D+02 -0.302588D+02 -0.694514D+00 9 -0.488060D+02 -0.160165D+01 -0.340467D+02 -0.238737D+02 -0.257720D+02 10 -0.492410D+02 -0.636967D+01 -0.528589D+01 -0.515076D+01 -0.657903D+02 11 -0.921541D+01 -0.562368D+02 -0.286384D+02 -0.370710D+02 -0.340933D+01 12 -0.163818D+00 -0.438451D+02 -0.213655D+02 -0.279244D+02 -0.137005D+02 13 -0.600005D+02 -0.164590D+02 -0.344900D+02 -0.284293D+02 -0.126091D+02 14 -0.899318D+01 -0.186900D+02 -0.202363D+02 -0.195495D+02 -0.169728D+02 15 -0.173677D+02 -0.183453D+01 -0.210908D+01 -0.209653D+01 -0.270636D+01 16 -0.261720D+02 -0.752400D+01 -0.158160D+02 -0.130209D+02 -0.241154D+02 17 -0.682591D+00 -0.178164D+02 -0.157086D+02 -0.165892D+02 -0.174660D+02 18 -0.671668D+00 -0.457489D+02 -0.192119D+02 -0.276695D+02 -0.873095D+00 19 -0.546302D+01 -0.749929D+01 -0.119272D+02 -0.104436D+02 -0.962999D+01 20 -0.102240D+03 -0.313779D+02 -0.157572D+02 -0.208242D+02 -0.546684D+01 21 -0.512191D+03 -0.266357D+01 -0.368719D+01 -0.350678D+01 -0.938615D+00 22 -0.148276D+02 -0.188269D+02 -0.298551D+02 -0.265027D+02 -0.382499D+02 23 -0.111186D+03 -0.210528D+01 -0.140335D+01 -0.157197D+01 -0.155151D+01 24 -0.545809D+02 -0.141680D+02 -0.246923D+02 -0.214045D+02 -0.242596D+02 6 7 8 9 10 6 0.491924D+02 7 0.218183D-01 0.118061D+01 8 -0.321152D+00 -0.257252D+00 0.138769D+01 9 0.000000D+00 0.251805D+01 0.261381D+00 0.371078D+01 10 -0.271986D-01 0.120257D+01 0.595129D+00 0.104778D+02 0.453419D+01 11 -0.110032D+01 0.441412D+00 0.439821D+01 0.337043D+01 0.236869D+01 12 -0.305152D+01 0.824128D+00 0.268199D+01 0.132356D+01 0.438966D+01 13 -0.150494D+01 0.863747D+00 0.228343D+01 0.179730D+02 0.111157D+02 14 -0.188750D+02 0.604618D+01 0.493652D+01 0.372561D+01 0.349417D+01 15 -0.258928D+00 0.519211D+00 -0.904518D-01 0.261012D+01 0.290203D+01 16 -0.379283D+00 0.769170D+01 0.142983D+01 0.712059D+01 0.697061D+01 17 -0.435701D+02 0.500703D+01 0.406831D+01 0.281659D+01 0.367432D+01 18 -0.416684D+02 0.460845D-01 0.190729D+02 0.719718D+00 0.902048D+00 19 -0.917046D+01 0.385469D+01 0.232010D+01 0.260263D+01 0.143215D+01 20 -0.113390D+02 0.167816D+01 0.159246D+02 0.552417D+01 0.736229D+01 21 -0.139291D+02 0.783617D+00 0.274355D+01 0.249269D+02 0.244663D+02 22 -0.119159D+02 0.174236D+02 0.911622D+01 0.416146D+01 0.383102D+01 23 -0.412349D+03 0.477081D+00 0.152038D+01 0.567425D+01 0.597185D+01 24 -0.125799D+02 0.122099D+02 0.747704D+01 0.118583D+02 0.856273D+01 11 12 13 14 15 11 0.621080D+01 12 0.143237D+02 0.460439D+01 13 0.101161D+02 0.735931D+01 0.606484D+01 14 0.438328D+01 0.541214D+01 0.503806D+01 0.169522D+01 15 0.902004D+00 0.176062D+01 0.437834D+01 0.221447D+01 0.490879D+01 16 0.286040D+01 0.358286D+01 0.107428D+02 0.553529D+01 0.565763D+01 17 0.720699D+01 0.604620D+01 0.401525D+01 0.607783D+01 0.378294D+01 18 0.963367D+01 0.736002D+01 0.353295D+01 0.104014D+02 0.122426D+01 19 0.296501D+01 0.163884D+01 0.363082D+01 0.364506D+01 -0.362680D+00 20 0.670625D+01 0.481317D+01 0.102818D+02 0.546415D+01 0.106485D+00 21 0.494676D+01 0.775849D+00 0.377530D+02 0.756677D+01 0.116966D+02 22 0.418518D+01 0.371409D+01 0.480796D+01 0.930035D+01 -0.329633D+01 23 0.150679D+01 0.362280D+00 0.877618D+01 0.964184D+01 0.244642D+01 24 0.344478D+01 0.143498D+01 0.132962D+02 0.873643D+01 -0.605488D+01 16 17 18 19 20 16 0.234624D+01 17 0.585084D+01 0.429873D+01 18 0.272344D+01 0.150582D+02 0.883436D+01 19 0.518478D+01 0.475526D+01 0.602166D+01 0.343023D+01 20 0.639827D+01 0.727325D+01 0.171327D+02 0.539686D+01 0.150735D+02 21 0.186557D+02 0.266178D+01 0.394849D+01 0.877140D+01 0.201868D+03 22 0.905438D+01 0.116322D+02 0.103320D+02 0.683742D+01 0.174973D+02 23 0.501500D+01 0.363904D+02 0.404295D+02 0.124631D+02 0.740879D+02 24 0.101051D+02 0.636660D+01 0.744053D+01 0.257360D+01 0.170685D+02 21 22 23 24 21 0.265881D+03 22 0.304085D+02 0.725445D+01 23 0.262214D+03 0.309734D+02 0.294237D+03 24 0.599305D+02 0.198679D+02 0.409386D+02 0.112295D+02 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.928811D+02 2 0.726752D+00 -0.319573D+02 3 -0.154948D+01 -0.460408D+02 -0.242708D+02 4 -0.846371D+00 -0.689225D+02 -0.824399D+02 -0.193444D+02 5 -0.294618D+01 -0.310025D+01 -0.106343D+02 -0.652161D+01 -0.597124D+02 6 -0.441405D+00 -0.120397D+01 -0.208791D+00 -0.515245D+00 -0.212717D+00 7 -0.161753D+00 -0.441737D+00 -0.111484D+01 0.267175D+01 -0.239238D+02 8 0.262052D+00 -0.199900D+02 0.173187D+00 0.110894D+01 0.479578D+00 9 -0.231288D+01 -0.496389D+00 -0.164470D+01 -0.494014D+00 0.175653D+02 10 -0.734245D+01 -0.126357D+01 -0.126138D+01 -0.109656D+01 0.658647D+01 11 -0.240127D+01 -0.527628D+01 -0.800926D+00 0.188137D+01 0.250915D+00 12 -0.327490D+00 -0.470906D+01 -0.204192D+01 -0.335491D+01 -0.195256D+01 13 -0.671073D+01 -0.110691D+01 -0.154191D+01 -0.842533D+00 -0.242502D+01 14 -0.201019D+00 -0.162402D+01 -0.339204D+00 -0.919141D+00 -0.356496D+01 15 0.187676D+00 -0.255471D+00 0.798385D+00 0.443104D+00 0.492731D+01 16 -0.101682D+01 -0.384373D+00 -0.295768D+01 -0.227605D+01 0.115733D+01 17 -0.108123D+01 -0.476432D+00 -0.966154D-01 -0.357393D+00 -0.212819D+01 18 0.124210D+01 -0.223446D+01 -0.852072D+00 -0.131597D+01 0.132125D+01 19 -0.168109D+00 0.101653D+01 -0.752435D+00 -0.448936D+00 0.764974D+00 20 0.559758D+01 -0.507060D+00 -0.315411D+00 -0.395179D+00 0.239607D+01 21 0.197739D+02 -0.149711D+01 -0.305162D+01 -0.269828D+01 0.593886D+01 22 0.748262D+00 0.404986D-01 -0.798233D-01 0.214629D-01 0.698876D+00 23 0.611886D+01 0.124269D+01 0.536255D+00 0.664319D+00 0.288481D+01 24 0.144697D+01 -0.425453D-01 0.125735D+00 0.263002D-01 0.169926D+01 6 7 8 9 10 6 -0.551957D+02 7 -0.663363D-01 -0.652781D+01 8 -0.647570D+00 -0.122790D+01 -0.883554D+01 9 0.851324D-01 -0.442860D+01 -0.126438D+01 -0.833525D+01 10 -0.305915D+00 -0.264126D+01 -0.127615D+01 -0.137545D+02 -0.715751D+01 11 -0.610144D+00 -0.161912D+01 -0.183487D+01 -0.383152D+01 -0.277392D+01 12 -0.108551D+01 -0.162116D+01 -0.293598D+01 -0.222947D+01 -0.323289D+01 13 -0.346241D+00 -0.124260D+01 -0.188706D+01 -0.100060D+02 -0.533281D+01 14 -0.455879D+01 -0.583181D+01 -0.391097D+01 -0.158518D+01 0.198027D+00 15 0.172926D-01 -0.237840D+01 -0.129400D+01 -0.736176D+01 -0.738570D+01 16 0.367571D-01 -0.453634D+01 -0.912916D+00 -0.165640D+01 -0.150938D+01 17 -0.653039D+01 -0.324002D+01 -0.104877D+01 -0.830479D+00 -0.126645D+01 18 -0.425619D+01 -0.628779D+00 -0.463955D+01 -0.107099D+01 -0.150282D+00 19 -0.433578D+00 -0.154408D+01 -0.572763D+00 -0.943165D-01 0.155173D-01 20 0.932953D-01 -0.573533D+00 -0.387960D+00 -0.744214D+00 0.956711D+00 21 -0.801355D+00 -0.751384D+00 0.825094D-02 -0.172243D+01 0.321803D+01 22 -0.202327D+00 0.417781D+00 0.664398D-01 -0.138853D+00 0.345692D+00 23 -0.855061D+01 -0.272415D+00 -0.929787D+00 -0.120410D+01 0.901552D+00 24 -0.297881D-01 -0.525420D+00 -0.898342D+00 0.754946D+00 0.111504D+01 11 12 13 14 15 11 -0.502133D+01 12 -0.783910D+01 -0.219423D+01 13 -0.511422D+01 -0.359930D+01 -0.179769D+01 14 -0.184484D+01 -0.252235D+01 -0.130091D+01 -0.116217D+01 15 -0.263773D+01 -0.479768D+01 -0.520303D+01 -0.265205D+01 -0.566116D+01 16 -0.365932D+01 -0.199666D+01 -0.108740D+01 0.840049D+00 -0.362643D+01 17 -0.196103D+01 -0.116118D+01 -0.791119D+00 -0.330932D+01 -0.263256D+01 18 0.300897D+00 -0.906809D-01 -0.635168D+00 -0.285878D+01 -0.195339D+01 19 0.109667D+01 -0.316320D+01 -0.569928D+00 -0.248611D+01 -0.103913D+01 20 0.659637D+00 -0.302519D+00 0.102802D+01 -0.715178D+00 -0.278527D+01 21 0.171692D+01 0.609183D+00 0.574947D+01 0.146172D+01 -0.111098D+01 22 -0.499061D-01 0.103299D+01 -0.112881D+01 -0.958143D+00 -0.820116D+00 23 -0.863049D+00 0.683132D+00 0.844169D-02 -0.389594D+01 -0.293238D+00 24 0.787244D+00 -0.475166D+00 0.125284D+00 0.213282D+01 -0.721146D+00 16 17 18 19 20 16 -0.183625D+01 17 -0.134069D+01 -0.129265D+01 18 -0.355898D+01 -0.137408D+01 -0.573426D+00 19 -0.124689D+00 0.309304D+00 -0.264802D+01 -0.292432D+01 20 -0.930618D+00 0.495244D+00 0.138311D+00 -0.117352D+01 -0.123084D+01 21 0.542371D+01 -0.931676D-01 -0.424484D+00 -0.764360D+00 -0.181318D+02 22 0.174570D+01 -0.639078D+00 -0.364418D-01 -0.247246D+01 0.967525D+00 23 -0.120742D+00 0.480322D+01 0.161972D+01 -0.117890D+01 -0.844661D+01 24 -0.499095D+01 0.844867D+00 0.828815D+00 -0.539271D+00 -0.149527D+01 21 22 23 24 21 -0.177394D+02 22 -0.217967D+01 -0.514131D+00 23 -0.107283D+02 0.108698D+01 -0.231066D+02 24 -0.245513D+01 -0.383257D+01 -0.126460D+01 -0.227192D+00 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 24(1) | | 23(1) | 0.14654D+03 | 0.19350D+02 | 0.19127D+03 -- -- -- -- -- -- 1-1 | 23(1) | | 22(1) | 0.19127D+03 | 0.24935D+02 | 0.27001D+03 -- -- -- -- -- -- 1-1 | 21(1) | | 20(1) | 0.41017D+03 | -0.67642D+02 | 0.47074D+03 -- -- -- -- -- -- 2-2 | 21(2) | | 20(2) | 0.78486D+03 | -0.84597D+01 | 0.93902D+03 -- -- -- -- -- -- 1-2 | 20(1) | | 23(2) | 0.47074D+03 | 0.54821D+01 | 0.33632D+03 -- -- -- -- -- -- 1-2 | 19(1) | | 20(1) 24(1) | 0.62233D+03 | 0.57786D+01 | 0.61579D+03 -- -- -- -- -- -- 1-2 | 18(1) | | 19(1) 24(1) | 0.77723D+03 | 0.23921D+01 | 0.76834D+03 -- -- -- -- -- -- 1-2 | 17(1) | | 21(2) | 0.87789D+03 | -0.40026D+01 | 0.78486D+03 -- -- -- -- -- -- 1-1 | 17(1) | | 16(1) | 0.87789D+03 | 0.10238D+02 | 0.91382D+03 -- -- -- -- -- -- 1-2 | 16(1) | | 20(1) 21(1) | 0.91382D+03 | 0.85387D+01 | 0.86278D+03 -- -- -- -- -- -- 1-2 | 15(1) | | 16(1) 24(1) | 0.10469D+04 | -0.35902D+01 | 0.10554D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 10(1) | 0.12850D+04 | -0.89941D+01 | 0.13408D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 17(1) 20(1) | 0.13408D+04 | 0.43848D+01 | 0.13491D+04 -- -- -- -- -- -- 1-2 | 10(1) | | 16(1) 21(1) | 0.13408D+04 | 0.51238D+01 | 0.13294D+04 -- -- -- -- -- -- 1-1 | 10(1) | | 9(1) | 0.13408D+04 | -0.17792D+02 | 0.13859D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 9(2) | 0.26673D+04 | -0.92381D+01 | 0.27551D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 7(2) | 0.28534D+04 | 0.30274D+02 | 0.29156D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 4(1) | 0.28534D+04 | 0.82837D+01 | 0.29309D+04 -- -- -- -- -- -- 1-1 | 5(1) | | 3(1) | 0.28534D+04 | 0.10025D+02 | 0.29388D+04 -- -- -- -- -- -- 1-1 | 4(1) | | 3(1) | 0.29309D+04 | -0.26613D+02 | 0.29388D+04 -- -- -- -- -- -- 2-2 | 4(2) | | 3(2) | 0.58231D+04 | -0.42070D+02 | 0.58291D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58291D+04 | -0.25356D+02 | 0.58705D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |23(1)> has overlap of 77.8% with state 2 State |21(1)> has overlap of 70.0% with state 4 State |20(1)> has overlap of 70.4% with state 5 State |19(1)> has overlap of 74.6% with state 6 State |10(1)> has overlap of 58.4% with state 15 State |4(1)> has overlap of 52.7% with state 21 State |3(1)> has overlap of 57.9% with state 22 State |24(1);20(1)> has overlap of 74.6% with state 35 State |21(1);16(1)> has overlap of 75.6% with state 64 State |7(2)> has overlap of 78.6% with state 195 State |2(2)> has overlap of 55.9% with state 300 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |4(2)> has overlap of 47.4% with state 255 Highest overlap with available state (19.8% vs 48.7%). State |3(2)> has overlap of 19.8% with state 277 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 3(1) 2938.822 2961.810 4(1) 2930.870 2908.800 5(1) 2853.351 2838.967 9(1) 1385.892 1392.244 10(1) 1340.788 1337.429 11(1) 1285.010 1283.494 15(1) 1046.937 1045.616 16(1) 913.817 917.778 17(1) 877.886 875.668 18(1) 777.233 777.835 19(1) 622.334 625.703 20(1) 470.742 514.688 21(1) 410.170 366.635 22(1) 270.009 277.470 23(1) 191.266 191.636 24(1) 146.543 138.713 2(2) 5870.458 5889.501 3(2) 5829.103 5852.679 4(2) 5823.051 5780.432 7(2) 2915.586 2929.052 9(2) 2755.114 2756.075 10(2) 2667.261 2666.300 20(2) 939.022 939.486 21(2) 784.861 784.226 23(2) 336.319 335.909 20(1) 17(1) 1349.124 1350.329 21(1) 16(1) 1329.410 1326.729 21(1) 20(1) 862.780 861.209 24(1) 16(1) 1055.369 1056.691 24(1) 19(1) 768.338 767.735 24(1) 20(1) 615.790 612.421 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.15397 ; Kcal/mol = -0.000 ; KJ/mol = -0.002 Coriolis : cm-1 = -2.20375 ; Kcal/mol = -0.006 ; KJ/mol = -0.026 Anharmonic : cm-1 = -29.68645 ; Kcal/mol = -0.085 ; KJ/mol = -0.355 Total X0 : cm-1 = -32.04417 ; Kcal/mol = -0.092 ; KJ/mol = -0.383 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17567.23483 ; Kcal/mol = 50.227 ; KJ/mol = 210.151 Anharmonic Pot.: cm-1 = -259.75343 ; Kcal/mol = -0.743 ; KJ/mol = -3.107 Watson+Coriolis: cm-1 = 2.04481 ; Kcal/mol = 0.006 ; KJ/mol = 0.024 Total Anharm : cm-1 = 17309.52621 ; Kcal/mol = 49.490 ; KJ/mol = 207.068 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.404993 0.113563 0.097340 Ground State 17567.235 17309.526 0.403212 0.111925 0.096024 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3752.438 3570.975 0.400869 0.112865 0.096513 2(1) active 3109.374 2967.186 0.403525 0.111816 0.095969 H 3(1) active 3065.409 2961.810 0.403232 0.111865 0.095985 H 4(1) active 3052.873 2908.800 0.403338 0.111837 0.095976 5(1) active 2978.145 2838.967 0.402933 0.112115 0.096151 6(1) active 2657.405 2531.626 0.402700 0.111953 0.096064 7(1) active 1505.217 1464.321 0.404486 0.111853 0.096103 8(1) active 1459.580 1420.129 0.403194 0.111910 0.096073 9(1) active 1421.796 1392.244 0.402200 0.111753 0.095868 H 10(1) active 1373.731 1337.429 0.402530 0.112005 0.096012 11(1) active 1313.265 1283.494 0.402335 0.111946 0.095917 12(1) active 1221.366 1193.421 0.403162 0.111960 0.096111 13(1) active 1201.037 1175.462 0.402458 0.111898 0.095924 14(1) active 1090.063 1067.516 0.402552 0.111740 0.095882 15(1) active 1079.547 1045.616 0.401304 0.111790 0.095913 16(1) active 931.231 917.778 0.402356 0.111737 0.095819 17(1) active 892.425 875.668 0.402107 0.111875 0.095950 18(1) active 790.018 777.835 0.403399 0.111578 0.095763 H 19(1) active 636.668 625.703 0.402431 0.111561 0.095701 H 20(1) active 485.490 514.688 0.404457 0.111399 0.095667 H 21(1) active 446.903 366.635 0.404657 0.110799 0.095360 22(1) active 273.721 277.470 0.402992 0.111858 0.095939 H 23(1) active 246.079 191.636 0.403455 0.111846 0.095835 24(1) active 150.689 138.713 0.406864 0.110968 0.095437 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7504.877 6956.187 0.398525 0.113804 0.097002 H 2(2) 6218.748 5889.501 0.403838 0.111707 0.095915 L 3(2) 6130.818 5852.679 0.403252 0.111806 0.095946 L 4(2) 6105.745 5780.432 0.403464 0.111749 0.095928 5(2) 5956.290 5587.277 0.402653 0.112305 0.096278 6(2) 5314.810 4952.861 0.402188 0.111982 0.096105 H 7(2) 3010.435 2929.052 0.405761 0.111782 0.096183 8(2) 2919.161 2822.587 0.403175 0.111895 0.096123 9(2) 2843.592 2756.075 0.401187 0.111581 0.095713 10(2) 2747.462 2666.300 0.401847 0.112085 0.096000 11(2) 2626.530 2559.978 0.401458 0.111966 0.095810 12(2) 2442.732 2382.453 0.403112 0.111996 0.096198 13(2) 2402.075 2347.328 0.401703 0.111870 0.095825 14(2) 2180.127 2132.707 0.401892 0.111554 0.095740 15(2) 2159.094 2082.552 0.399397 0.111656 0.095803 16(2) 1862.462 1823.961 0.401499 0.111548 0.095615 17(2) 1784.849 1753.188 0.401002 0.111825 0.095876 18(2) 1580.037 1553.319 0.403585 0.111231 0.095502 19(2) 1273.336 1238.819 0.401649 0.111197 0.095378 20(2) 970.979 939.486 0.405701 0.110873 0.095311 21(2) 893.807 784.226 0.406101 0.109672 0.094697 22(2) 547.441 538.990 0.402772 0.111791 0.095855 23(2) 492.157 335.909 0.403697 0.111768 0.095647 24(2) 301.378 292.632 0.410515 0.110011 0.094851 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6861.812 6538.888 0.401181 0.112756 0.096458 3(1) 1(1) 6817.847 6508.247 0.400888 0.112805 0.096474 3(1) 2(1) 6174.783 5859.968 0.403545 0.111756 0.095930 4(1) 1(1) 6805.311 6500.998 0.400995 0.112776 0.096465 4(1) 2(1) 6162.247 5829.134 0.403651 0.111728 0.095921 4(1) 3(1) 6118.282 5787.252 0.403358 0.111777 0.095937 5(1) 1(1) 6730.583 6421.379 0.400589 0.113054 0.096640 5(1) 2(1) 6087.519 5817.437 0.403245 0.112006 0.096096 5(1) 3(1) 6043.554 5781.539 0.402952 0.112055 0.096112 5(1) 4(1) 6031.018 5777.699 0.403059 0.112027 0.096103 6(1) 1(1) 6409.844 6102.160 0.400357 0.112893 0.096554 6(1) 2(1) 5766.779 5497.609 0.403013 0.111844 0.096010 6(1) 3(1) 5722.814 5470.240 0.402720 0.111894 0.096026 6(1) 4(1) 5710.278 5461.981 0.402826 0.111865 0.096016 6(1) 5(1) 5635.550 5384.765 0.402421 0.112143 0.096192 7(1) 1(1) 5257.656 5035.134 0.402143 0.112793 0.096592 7(1) 2(1) 4614.591 4431.065 0.404799 0.111744 0.096049 7(1) 3(1) 4570.626 4402.028 0.404506 0.111794 0.096064 7(1) 4(1) 4558.090 4397.863 0.404612 0.111765 0.096055 7(1) 5(1) 4483.362 4293.748 0.404207 0.112043 0.096230 7(1) 6(1) 4162.622 3995.881 0.403975 0.111882 0.096144 8(1) 1(1) 5212.019 4991.366 0.400850 0.112849 0.096562 8(1) 2(1) 4568.954 4367.325 0.403506 0.111801 0.096019 8(1) 3(1) 4524.989 4359.124 0.403213 0.111850 0.096035 8(1) 4(1) 4512.453 4352.108 0.403320 0.111822 0.096025 8(1) 5(1) 4437.725 4273.960 0.402914 0.112100 0.096201 8(1) 6(1) 4116.985 3951.108 0.402682 0.111938 0.096114 8(1) 7(1) 2964.798 2883.222 0.404468 0.111838 0.096153 9(1) 1(1) 5174.234 4954.554 0.399856 0.112693 0.096358 9(1) 2(1) 4531.170 4352.582 0.402512 0.111644 0.095814 9(1) 3(1) 4487.205 4323.070 0.402219 0.111694 0.095830 9(1) 4(1) 4474.668 4316.268 0.402326 0.111665 0.095820 9(1) 5(1) 4399.941 4256.809 0.401920 0.111943 0.095996 9(1) 6(1) 4079.201 3917.604 0.401688 0.111781 0.095909 9(1) 7(1) 2927.013 2845.785 0.403474 0.111682 0.095948 9(1) 8(1) 2881.376 2804.757 0.402181 0.111738 0.095918 10(1) 1(1) 5126.169 4904.420 0.400186 0.112944 0.096501 10(1) 2(1) 4483.105 4306.711 0.402842 0.111896 0.095957 10(1) 3(1) 4439.140 4278.349 0.402549 0.111945 0.095973 10(1) 4(1) 4426.604 4270.562 0.402656 0.111917 0.095964 10(1) 5(1) 4351.876 4200.725 0.402250 0.112195 0.096139 10(1) 6(1) 4031.136 3872.108 0.402018 0.112033 0.096053 10(1) 7(1) 2878.948 2802.468 0.403804 0.111933 0.096091 10(1) 8(1) 2833.311 2759.641 0.402511 0.111990 0.096062 10(1) 9(1) 2795.527 2712.926 0.401517 0.111833 0.095857 11(1) 1(1) 5065.703 4853.584 0.399992 0.112885 0.096406 11(1) 2(1) 4422.639 4246.920 0.402648 0.111837 0.095862 11(1) 3(1) 4378.674 4223.032 0.402355 0.111886 0.095878 11(1) 4(1) 4366.137 4217.762 0.402461 0.111857 0.095869 11(1) 5(1) 4291.410 4138.612 0.402056 0.112135 0.096044 11(1) 6(1) 3970.670 3816.027 0.401823 0.111974 0.095958 11(1) 7(1) 2818.482 2747.712 0.403609 0.111874 0.095996 11(1) 8(1) 2772.845 2703.304 0.402317 0.111930 0.095967 11(1) 9(1) 2735.061 2667.071 0.401323 0.111774 0.095762 11(1) 10(1) 2686.996 2623.024 0.401653 0.112025 0.095905 12(1) 1(1) 4973.804 4764.068 0.400819 0.112900 0.096600 12(1) 2(1) 4330.740 4155.898 0.403475 0.111851 0.096056 12(1) 3(1) 4286.775 4130.201 0.403182 0.111901 0.096072 12(1) 4(1) 4274.238 4120.936 0.403288 0.111872 0.096063 12(1) 5(1) 4199.511 4044.819 0.402883 0.112150 0.096238 12(1) 6(1) 3878.771 3723.961 0.402650 0.111989 0.096152 12(1) 7(1) 2726.583 2656.120 0.404436 0.111889 0.096190 12(1) 8(1) 2680.946 2610.614 0.403144 0.111945 0.096160 12(1) 9(1) 2643.162 2577.084 0.402150 0.111788 0.095956 12(1) 10(1) 2595.097 2530.976 0.402480 0.112040 0.096099 12(1) 11(1) 2534.631 2470.592 0.402285 0.111981 0.096004 13(1) 1(1) 4953.476 4739.726 0.400114 0.112837 0.096413 13(1) 2(1) 4310.411 4141.541 0.402771 0.111789 0.095870 13(1) 3(1) 4266.446 4112.742 0.402478 0.111838 0.095886 13(1) 4(1) 4253.910 4105.489 0.402584 0.111809 0.095876 13(1) 5(1) 4179.182 4026.388 0.402178 0.112087 0.096051 13(1) 6(1) 3858.443 3706.742 0.401946 0.111926 0.095965 13(1) 7(1) 2706.255 2638.540 0.403732 0.111826 0.096004 13(1) 8(1) 2660.618 2593.704 0.402439 0.111883 0.095974 13(1) 9(1) 2622.833 2551.348 0.401445 0.111726 0.095769 13(1) 10(1) 2574.769 2510.917 0.401775 0.111977 0.095913 13(1) 11(1) 2514.302 2455.358 0.401581 0.111918 0.095817 13(1) 12(1) 2422.403 2365.283 0.402408 0.111933 0.096011 14(1) 1(1) 4842.502 4638.289 0.400208 0.112679 0.096371 14(1) 2(1) 4199.437 4033.078 0.402865 0.111631 0.095827 14(1) 3(1) 4155.472 4005.999 0.402572 0.111680 0.095843 14(1) 4(1) 4142.936 3997.467 0.402678 0.111651 0.095834 14(1) 5(1) 4068.208 3917.302 0.402272 0.111929 0.096009 14(1) 6(1) 3747.468 3594.583 0.402040 0.111768 0.095923 14(1) 7(1) 2595.281 2526.005 0.403826 0.111668 0.095961 14(1) 8(1) 2549.644 2483.734 0.402533 0.111725 0.095932 14(1) 9(1) 2511.859 2451.823 0.401539 0.111568 0.095727 14(1) 10(1) 2463.794 2408.502 0.401869 0.111819 0.095870 14(1) 11(1) 2403.328 2350.681 0.401675 0.111760 0.095775 14(1) 12(1) 2311.429 2258.414 0.402502 0.111775 0.095969 14(1) 13(1) 2291.101 2241.677 0.401797 0.111712 0.095782 15(1) 1(1) 4831.985 4618.100 0.398961 0.112730 0.096402 15(1) 2(1) 4188.921 4013.868 0.401617 0.111681 0.095859 15(1) 3(1) 4144.956 3986.558 0.401324 0.111731 0.095874 15(1) 4(1) 4132.419 3978.251 0.401430 0.111702 0.095865 15(1) 5(1) 4057.692 3905.216 0.401025 0.111980 0.096040 15(1) 6(1) 3736.952 3578.581 0.400793 0.111819 0.095954 15(1) 7(1) 2584.764 2508.880 0.402579 0.111719 0.095993 15(1) 8(1) 2539.127 2465.772 0.401286 0.111775 0.095963 15(1) 9(1) 2501.343 2425.468 0.400292 0.111619 0.095758 15(1) 10(1) 2453.278 2380.340 0.400622 0.111870 0.095902 15(1) 11(1) 2392.812 2329.310 0.400427 0.111811 0.095806 15(1) 12(1) 2300.913 2235.560 0.401254 0.111826 0.096000 15(1) 13(1) 2280.584 2217.196 0.400550 0.111763 0.095814 15(1) 14(1) 2169.610 2111.801 0.400644 0.111605 0.095771 16(1) 1(1) 4683.669 4483.775 0.400012 0.112676 0.096308 16(1) 2(1) 4040.605 3880.619 0.402668 0.111628 0.095765 16(1) 3(1) 3996.640 3849.681 0.402375 0.111677 0.095780 16(1) 4(1) 3984.103 3842.411 0.402482 0.111648 0.095771 16(1) 5(1) 3909.376 3768.325 0.402076 0.111926 0.095946 16(1) 6(1) 3588.636 3445.480 0.401844 0.111765 0.095860 16(1) 7(1) 2436.448 2373.601 0.403630 0.111665 0.095899 16(1) 8(1) 2390.811 2333.033 0.402337 0.111722 0.095869 16(1) 9(1) 2353.027 2298.053 0.401343 0.111565 0.095664 16(1) 10(1) 2304.962 2253.096 0.401673 0.111816 0.095807 16(1) 11(1) 2244.496 2195.168 0.401479 0.111757 0.095712 16(1) 12(1) 2152.597 2105.241 0.402306 0.111772 0.095906 16(1) 13(1) 2132.268 2088.191 0.401601 0.111709 0.095720 16(1) 14(1) 2021.294 1982.173 0.401695 0.111551 0.095677 16(1) 15(1) 2010.778 1957.128 0.400448 0.111602 0.095709 17(1) 1(1) 4644.863 4447.780 0.399764 0.112814 0.096439 17(1) 2(1) 4001.799 3844.596 0.402420 0.111766 0.095895 17(1) 3(1) 3957.834 3816.612 0.402127 0.111815 0.095911 17(1) 4(1) 3945.297 3808.399 0.402233 0.111787 0.095902 17(1) 5(1) 3870.569 3729.109 0.401828 0.112065 0.096077 17(1) 6(1) 3549.830 3402.982 0.401595 0.111903 0.095991 17(1) 7(1) 2397.642 2338.967 0.403381 0.111803 0.096029 17(1) 8(1) 2352.005 2296.967 0.402089 0.111860 0.096000 17(1) 9(1) 2314.220 2262.948 0.401095 0.111703 0.095795 17(1) 10(1) 2266.156 2217.408 0.401425 0.111955 0.095938 17(1) 11(1) 2205.689 2160.936 0.401230 0.111895 0.095843 17(1) 12(1) 2113.790 2070.146 0.402057 0.111910 0.096037 17(1) 13(1) 2093.462 2052.557 0.401353 0.111847 0.095851 17(1) 14(1) 1982.488 1942.093 0.401447 0.111689 0.095808 17(1) 15(1) 1971.971 1922.191 0.400199 0.111740 0.095840 17(1) 16(1) 1823.655 1790.363 0.401251 0.111686 0.095745 18(1) 1(1) 4542.457 4349.450 0.401055 0.112517 0.096252 18(1) 2(1) 3899.392 3742.185 0.403712 0.111469 0.095708 18(1) 3(1) 3855.427 3715.203 0.403419 0.111518 0.095724 18(1) 4(1) 3842.891 3706.787 0.403525 0.111490 0.095715 18(1) 5(1) 3768.163 3631.905 0.403119 0.111768 0.095890 18(1) 6(1) 3447.423 3304.603 0.402887 0.111606 0.095804 18(1) 7(1) 2295.236 2240.925 0.404673 0.111506 0.095842 18(1) 8(1) 2249.599 2192.722 0.403380 0.111563 0.095812 18(1) 9(1) 2211.814 2162.054 0.402386 0.111406 0.095607 18(1) 10(1) 2163.749 2117.870 0.402716 0.111658 0.095751 18(1) 11(1) 2103.283 2062.544 0.402522 0.111598 0.095656 18(1) 12(1) 2011.384 1970.563 0.403349 0.111613 0.095850 18(1) 13(1) 1991.056 1952.059 0.402644 0.111550 0.095663 18(1) 14(1) 1880.082 1841.890 0.402738 0.111392 0.095621 18(1) 15(1) 1869.565 1822.217 0.401491 0.111443 0.095652 18(1) 16(1) 1721.249 1687.491 0.402542 0.111389 0.095558 18(1) 17(1) 1682.443 1653.745 0.402294 0.111528 0.095689 19(1) 1(1) 4389.106 4193.140 0.400087 0.112500 0.096190 19(1) 2(1) 3746.042 3590.537 0.402743 0.111452 0.095646 19(1) 3(1) 3702.077 3560.404 0.402450 0.111501 0.095662 19(1) 4(1) 3689.540 3552.755 0.402557 0.111473 0.095653 19(1) 5(1) 3614.813 3476.450 0.402151 0.111751 0.095828 19(1) 6(1) 3294.073 3153.527 0.401919 0.111589 0.095742 19(1) 7(1) 2141.885 2085.111 0.403705 0.111489 0.095780 19(1) 8(1) 2096.248 2041.890 0.402412 0.111546 0.095750 19(1) 9(1) 2058.464 2008.132 0.401418 0.111389 0.095546 19(1) 10(1) 2010.399 1963.137 0.401748 0.111641 0.095689 19(1) 11(1) 1949.933 1908.441 0.401554 0.111581 0.095594 19(1) 12(1) 1858.034 1812.591 0.402381 0.111596 0.095788 19(1) 13(1) 1837.705 1797.226 0.401676 0.111534 0.095601 19(1) 14(1) 1726.731 1687.364 0.401770 0.111376 0.095559 19(1) 15(1) 1716.215 1668.232 0.400523 0.111426 0.095590 19(1) 16(1) 1567.899 1536.026 0.401574 0.111372 0.095496 19(1) 17(1) 1529.092 1500.530 0.401326 0.111511 0.095627 19(1) 18(1) 1426.686 1396.919 0.402617 0.111214 0.095440 20(1) 1(1) 4237.928 4047.314 0.402113 0.112338 0.096157 20(1) 2(1) 3594.864 3437.421 0.404769 0.111290 0.095613 20(1) 3(1) 3550.899 3409.249 0.404476 0.111339 0.095629 20(1) 4(1) 3538.362 3401.217 0.404583 0.111311 0.095619 20(1) 5(1) 3463.635 3326.489 0.404177 0.111589 0.095795 20(1) 6(1) 3142.895 3002.462 0.403945 0.111427 0.095708 20(1) 7(1) 1990.707 1934.489 0.405731 0.111327 0.095747 20(1) 8(1) 1945.070 1890.483 0.404438 0.111384 0.095717 20(1) 9(1) 1907.285 1855.890 0.403444 0.111227 0.095512 20(1) 10(1) 1859.221 1812.487 0.403774 0.111479 0.095656 20(1) 11(1) 1798.754 1756.412 0.403580 0.111419 0.095561 20(1) 12(1) 1706.855 1663.860 0.404407 0.111434 0.095754 20(1) 13(1) 1686.527 1647.232 0.403702 0.111371 0.095568 20(1) 14(1) 1575.553 1537.543 0.403796 0.111213 0.095526 20(1) 15(1) 1565.036 1514.894 0.402549 0.111264 0.095557 20(1) 16(1) 1416.720 1383.628 0.403600 0.111210 0.095463 20(1) 17(1) 1377.914 1350.329 0.403352 0.111349 0.095594 20(1) 18(1) 1275.508 1248.113 0.404643 0.111052 0.095406 20(1) 19(1) 1122.157 1091.902 0.403675 0.111035 0.095344 21(1) 1(1) 4199.342 4000.918 0.402313 0.111738 0.095850 21(1) 2(1) 3556.277 3375.859 0.404970 0.110690 0.095306 21(1) 3(1) 3512.312 3345.940 0.404677 0.110739 0.095322 21(1) 4(1) 3499.776 3338.342 0.404783 0.110710 0.095312 21(1) 5(1) 3425.048 3269.460 0.404377 0.110988 0.095488 21(1) 6(1) 3104.309 2940.995 0.404145 0.110827 0.095401 21(1) 7(1) 1952.121 1873.739 0.405931 0.110727 0.095440 21(1) 8(1) 1906.484 1830.307 0.404638 0.110784 0.095410 21(1) 9(1) 1868.699 1794.340 0.403644 0.110627 0.095205 21(1) 10(1) 1820.635 1754.176 0.403974 0.110878 0.095349 21(1) 11(1) 1760.168 1696.897 0.403780 0.110819 0.095254 21(1) 12(1) 1668.269 1604.200 0.404607 0.110834 0.095448 21(1) 13(1) 1647.941 1591.381 0.403902 0.110771 0.095261 21(1) 14(1) 1536.967 1479.147 0.403996 0.110613 0.095219 21(1) 15(1) 1526.450 1455.996 0.402749 0.110664 0.095250 H 21(1) 16(1) 1378.134 1326.729 0.403800 0.110610 0.095156 21(1) 17(1) 1339.328 1287.963 0.403552 0.110749 0.095287 21(1) 18(1) 1236.922 1186.978 0.404843 0.110452 0.095100 21(1) 19(1) 1083.571 1031.739 0.403875 0.110435 0.095038 21(1) 20(1) 932.393 861.209 0.405901 0.110273 0.095004 22(1) 1(1) 4026.159 3841.732 0.400648 0.112798 0.096428 22(1) 2(1) 3383.095 3237.236 0.403305 0.111749 0.095885 22(1) 3(1) 3339.130 3208.752 0.403012 0.111799 0.095900 22(1) 4(1) 3326.593 3200.901 0.403118 0.111770 0.095891 22(1) 5(1) 3251.866 3124.059 0.402713 0.112048 0.096066 22(1) 6(1) 2931.126 2801.433 0.402480 0.111886 0.095980 22(1) 7(1) 1778.938 1734.748 0.404266 0.111787 0.096019 22(1) 8(1) 1733.301 1690.205 0.402974 0.111843 0.095989 22(1) 9(1) 1695.516 1655.763 0.401979 0.111686 0.095784 22(1) 10(1) 1647.452 1611.143 0.402310 0.111938 0.095927 22(1) 11(1) 1586.985 1554.970 0.402115 0.111879 0.095832 22(1) 12(1) 1495.086 1464.463 0.402942 0.111893 0.096026 22(1) 13(1) 1474.758 1444.342 0.402238 0.111831 0.095840 22(1) 14(1) 1363.784 1336.567 0.402332 0.111673 0.095797 22(1) 15(1) 1353.267 1316.127 0.401084 0.111723 0.095829 22(1) 16(1) 1204.951 1185.572 0.402135 0.111670 0.095735 22(1) 17(1) 1166.145 1147.257 0.401887 0.111808 0.095866 22(1) 18(1) 1063.739 1047.206 0.403179 0.111511 0.095678 22(1) 19(1) 910.388 889.871 0.402211 0.111494 0.095616 22(1) 20(1) 759.210 741.719 0.404236 0.111332 0.095583 22(1) 21(1) 720.624 677.999 0.404437 0.110732 0.095276 23(1) 1(1) 3998.517 3768.360 0.401111 0.112786 0.096325 23(1) 2(1) 3355.453 3159.695 0.403767 0.111737 0.095781 23(1) 3(1) 3311.488 3130.625 0.403474 0.111787 0.095797 23(1) 4(1) 3298.951 3122.801 0.403580 0.111758 0.095787 23(1) 5(1) 3224.224 3047.502 0.403175 0.112036 0.095963 23(1) 6(1) 2903.484 2714.342 0.402943 0.111875 0.095876 23(1) 7(1) 1751.296 1655.315 0.404729 0.111775 0.095915 23(1) 8(1) 1705.659 1610.465 0.403436 0.111831 0.095885 23(1) 9(1) 1667.874 1575.955 0.402442 0.111674 0.095680 23(1) 10(1) 1619.810 1532.956 0.402772 0.111926 0.095824 23(1) 11(1) 1559.343 1475.414 0.402577 0.111867 0.095729 23(1) 12(1) 1467.444 1385.370 0.403405 0.111882 0.095922 23(1) 13(1) 1447.116 1366.737 0.402700 0.111819 0.095736 23(1) 14(1) 1336.142 1254.886 0.402794 0.111661 0.095694 23(1) 15(1) 1325.625 1237.910 0.401547 0.111712 0.095725 23(1) 16(1) 1177.310 1104.962 0.402598 0.111658 0.095631 23(1) 17(1) 1138.503 1073.956 0.402350 0.111796 0.095762 23(1) 18(1) 1036.097 970.119 0.403641 0.111499 0.095574 23(1) 19(1) 882.746 812.421 0.402673 0.111482 0.095513 23(1) 20(1) 731.568 653.562 0.404699 0.111320 0.095479 23(1) 21(1) 692.982 590.708 0.404899 0.110720 0.095172 23(1) 22(1) 519.799 462.363 0.403234 0.111779 0.095751 24(1) 1(1) 3903.128 3718.965 0.404520 0.111907 0.095926 24(1) 2(1) 3260.063 3113.687 0.407177 0.110859 0.095383 24(1) 3(1) 3216.098 3085.491 0.406884 0.110908 0.095399 24(1) 4(1) 3203.562 3077.440 0.406990 0.110880 0.095389 24(1) 5(1) 3128.834 3001.593 0.406584 0.111158 0.095565 24(1) 6(1) 2808.094 2678.140 0.406352 0.110996 0.095478 24(1) 7(1) 1655.906 1610.339 0.408138 0.110896 0.095517 24(1) 8(1) 1610.269 1565.774 0.406845 0.110953 0.095487 24(1) 9(1) 1572.485 1533.191 0.405851 0.110796 0.095282 24(1) 10(1) 1524.420 1488.446 0.406181 0.111048 0.095426 24(1) 11(1) 1463.954 1432.341 0.405987 0.110988 0.095331 24(1) 12(1) 1372.055 1339.489 0.406814 0.111003 0.095524 24(1) 13(1) 1351.727 1322.130 0.406109 0.110940 0.095338 24(1) 14(1) 1240.752 1216.192 0.406203 0.110782 0.095296 24(1) 15(1) 1230.236 1192.759 0.404956 0.110833 0.095327 24(1) 16(1) 1081.920 1056.691 0.406007 0.110779 0.095233 24(1) 17(1) 1043.114 1025.275 0.405759 0.110918 0.095364 24(1) 18(1) 940.707 924.605 0.407050 0.110621 0.095176 24(1) 19(1) 787.357 767.735 0.406082 0.110604 0.095114 H 24(1) 20(1) 636.179 612.421 0.408108 0.110442 0.095081 24(1) 21(1) 597.593 554.258 0.408308 0.109842 0.094774 24(1) 22(1) 424.410 412.720 0.406644 0.110901 0.095353 24(1) 23(1) 396.768 336.545 0.407106 0.110889 0.095249 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.21015D+03 kJ/mol ZPE(anh)= 0.20707D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.81421D-36 0.36313D-35 QZvib 0.53403D+01 0.68673D+01 Energy 0.22425D+03 0.22165D+03 kJ/mol Enthalpy 0.22673D+03 0.22413D+03 kJ/mol Entropy 0.30559D+03 0.30930D+03 J/(mol K) Sp.Heat(V) 0.75711D+02 0.77524D+02 J/(mol K) Sp.Heat(P) 0.84025D+02 0.85839D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.81421D-36 0.36313D-35 QZvib 0.53403D+01 0.68673D+01 Energy 0.22425D+03 0.22165D+03 kJ/mol Enthalpy 0.22673D+03 0.22413D+03 kJ/mol Entropy 0.30559D+03 0.30930D+03 J/(mol K) Sp.Heat(V) 0.75711D+02 0.77524D+02 J/(mol K) Sp.Heat(P) 0.84025D+02 0.85839D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.41218D-20 0.12353D-19 QZvib 0.37065D+02 0.52918D+02 Energy 0.24336D+03 0.24116D+03 kJ/mol Enthalpy 0.24752D+03 0.24531D+03 kJ/mol Entropy 0.35804D+03 0.36275D+03 J/(mol K) Sp.Heat(V) 0.11210D+03 0.11415D+03 J/(mol K) Sp.Heat(P) 0.12041D+03 0.12246D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.55260D-07 0.13361D-06 QZvib 0.52402D+04 0.87444D+04 Energy 0.31404D+03 0.31296D+03 kJ/mol Enthalpy 0.32236D+03 0.32127D+03 kJ/mol Entropy 0.45972D+03 0.46598D+03 J/(mol K) Sp.Heat(V) 0.16376D+03 0.16610D+03 J/(mol K) Sp.Heat(P) 0.17207D+03 0.17441D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.21549D-01 0.50865D-01 QZvib 0.44811D+06 0.82609D+06 Energy 0.40285D+03 0.40285D+03 kJ/mol Enthalpy 0.41532D+03 0.41532D+03 kJ/mol Entropy 0.53477D+03 0.54191D+03 J/(mol K) Sp.Heat(V) 0.18867D+03 0.19062D+03 J/(mol K) Sp.Heat(P) 0.19699D+03 0.19893D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.70218D+02 0.16709D+03 QZvib 0.21623D+08 0.42748D+08 Energy 0.50077D+03 0.50161D+03 kJ/mol Enthalpy 0.51739D+03 0.51824D+03 kJ/mol Entropy 0.59341D+03 0.60104D+03 J/(mol K) Sp.Heat(V) 0.20166D+03 0.20310D+03 J/(mol K) Sp.Heat(P) 0.20997D+03 0.21141D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.230684D-01 0.126121D-01 -0.122271D-03 2(1) 0.125444D-02 -0.103894D-01 -0.127814D-01 3(1) -0.126253D-01 -0.233925D-01 0.910596D-02 4(1) -0.913276D-02 0.220835D-02 -0.124489D-02 5(1) -0.262766D-02 -0.124820D-01 -0.297511D-01 6(1) 0.819351D-03 0.176211D-03 -0.882777D-02 7(1) 0.512846D-02 -0.111792D-02 0.612843D-02 8(1) -0.945263D-02 0.803130D-02 -0.780428D-02 9(1) 0.353867D-01 -0.286993D-01 -0.108072D-01 10(1) -0.133694D-01 0.124910D-01 0.311309D-02 11(1) -0.119124D-01 -0.235218D-01 0.279355D-02 12(1) -0.858276D-02 -0.184025D-02 0.384054D-02 13(1) 0.197376D-01 -0.237056D-01 -0.130675D-01 14(1) -0.204199D-01 0.916434D-02 -0.877645D-02 15(1) -0.319296D-01 0.557282D-01 0.188751D-01 16(1) -0.154857D-01 0.187332D-01 0.129326D-01 17(1) -0.972522D-03 0.499271D-02 -0.753200D-02 18(1) 0.355360D-02 -0.257595D-02 -0.454129D-02 19(1) 0.209118D-01 0.136054D-01 0.812349D-02 20(1) 0.505472D-01 -0.200811D-01 0.527343D-01 21(1) 0.676083D-01 -0.491572D-01 0.830870D-01 22(1) -0.637705D-02 0.537583D-02 -0.133019D-01 23(1) 0.325788D-01 -0.368080D-01 -0.413613D-01 24(1) 0.222129D-01 -0.388267D-01 0.868396D-02 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.852075D-03 0.438897D-02 0.230737D-03 2(2) 0.923992D-04 -0.207879D-02 0.137972D-02 3(2) -0.123492D-02 -0.130511D-02 0.177563D-04 4(2) -0.117572D-02 -0.186363D-02 0.681435D-03 5(2) -0.481991D-03 0.133430D-03 -0.186273D-02 6(2) 0.980132D-03 0.305421D-03 -0.151808D-02 7(2) 0.751246D-02 0.541123D-02 -0.345258D-02 8(2) 0.762988D-03 0.489258D-02 -0.205367D-02 9(2) 0.340275D-02 0.431268D-02 0.462711D-02 10(2) 0.737171D-03 0.230546D-02 0.442603D-02 11(2) 0.116659D-02 0.836555D-03 0.563565D-03 12(2) 0.812620D-03 -0.534342D-03 0.245994D-03 13(2) 0.392098D-03 0.830146D-03 -0.981392D-04 14(2) 0.954997D-03 0.940418D-03 -0.138906D-03 15(2) 0.310044D-02 -0.402330D-02 -0.206391D-02 16(2) 0.164503D-02 0.200912D-02 0.178899D-03 17(2) 0.148895D-02 -0.104951D-03 -0.281311D-03 18(2) 0.140037D-02 -0.897097D-03 -0.520032D-03 19(2) 0.210933D-02 0.661344D-02 -0.534750D-03 20(2) 0.643833D-02 -0.281004D-02 -0.100187D-02 21(2) 0.209875D-01 -0.549986D-02 -0.786995D-02 22(2) -0.848681D-03 -0.420485D-04 -0.142518D-02 23(2) 0.303765D-02 0.243435D-02 -0.124516D-01 24(2) -0.286519D-02 0.233838D-02 -0.482673D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.974601D-04 0.101890D-03 0.613257D-04 3(1) 1(1) -0.352464D-03 -0.229216D-03 -0.134201D-03 3(1) 2(1) 0.282704D-03 -0.102775D-02 -0.879841D-03 4(1) 1(1) -0.248907D-04 -0.345363D-03 -0.140086D-03 4(1) 2(1) -0.197887D-03 0.140635D-02 0.173275D-02 4(1) 3(1) -0.194834D-02 -0.213329D-03 -0.235350D-03 5(1) 1(1) 0.213661D-03 0.348877D-03 0.367745D-03 5(1) 2(1) -0.236687D-03 0.517658D-03 -0.306096D-03 5(1) 3(1) 0.888042D-04 0.603993D-03 0.135196D-02 5(1) 4(1) 0.611755D-04 -0.251728D-03 0.419533D-03 6(1) 1(1) 0.376769D-04 -0.461912D-04 -0.124037D-03 6(1) 2(1) -0.245362D-03 -0.649603D-04 0.416227D-03 6(1) 3(1) -0.769690D-06 0.885812D-04 -0.363966D-04 6(1) 4(1) -0.148978D-03 -0.194557D-03 0.328137D-04 6(1) 5(1) 0.369698D-04 0.243611D-04 0.323287D-03 7(1) 1(1) 0.540106D-03 0.276783D-03 -0.781562D-05 7(1) 2(1) -0.184528D-03 0.140032D-03 -0.109248D-03 7(1) 3(1) -0.159347D-02 -0.964096D-03 0.958142D-03 7(1) 4(1) -0.147940D-02 -0.129481D-02 0.642108D-03 7(1) 5(1) -0.804656D-03 -0.479781D-03 -0.239793D-02 7(1) 6(1) -0.696463D-04 0.144019D-04 0.272095D-03 8(1) 1(1) 0.337639D-03 -0.461853D-03 -0.949485D-04 8(1) 2(1) 0.369787D-03 -0.134955D-02 -0.192947D-02 8(1) 3(1) 0.298478D-03 -0.629698D-03 0.316743D-03 8(1) 4(1) -0.301732D-03 0.734299D-03 -0.831156D-03 8(1) 5(1) -0.258406D-04 0.297883D-03 0.433706D-03 8(1) 6(1) -0.631825D-04 0.917069D-04 0.236493D-03 8(1) 7(1) 0.124426D-03 0.318172D-02 0.636611D-02 9(1) 1(1) -0.104785D-02 0.302428D-02 0.476089D-03 9(1) 2(1) 0.106800D-03 -0.457061D-03 -0.988033D-03 9(1) 3(1) 0.271869D-03 -0.168419D-03 0.424300D-03 9(1) 4(1) 0.363673D-03 0.481610D-03 -0.497391D-03 9(1) 5(1) 0.719775D-03 -0.997734D-04 -0.402030D-03 9(1) 6(1) 0.599031D-04 -0.399228D-04 -0.312990D-03 9(1) 7(1) 0.167549D-02 -0.367843D-02 -0.655048D-02 9(1) 8(1) -0.689388D-03 -0.368450D-03 0.158402D-03 10(1) 1(1) 0.235731D-02 -0.239087D-02 -0.381496D-03 10(1) 2(1) -0.504624D-03 0.503897D-03 -0.486017D-03 10(1) 3(1) -0.285301D-03 0.144714D-03 0.584018D-03 10(1) 4(1) -0.925672D-04 -0.516078D-03 -0.369646D-03 10(1) 5(1) 0.328783D-03 -0.848012D-04 -0.816676D-03 10(1) 6(1) 0.371636D-04 -0.533829D-04 -0.744864D-04 10(1) 7(1) -0.219186D-03 -0.149695D-03 0.240462D-02 10(1) 8(1) 0.960304D-04 0.789307D-04 0.802142D-03 10(1) 9(1) -0.533309D-03 0.971514D-03 0.582274D-02 11(1) 1(1) -0.133021D-02 0.827796D-03 0.204813D-03 11(1) 2(1) -0.199801D-03 -0.874714D-03 -0.348845D-03 11(1) 3(1) 0.292458D-03 -0.159257D-03 0.105779D-03 11(1) 4(1) 0.168899D-03 0.638130D-03 0.890811D-04 11(1) 5(1) 0.102573D-03 0.282021D-03 -0.152310D-02 11(1) 6(1) -0.344241D-03 -0.216597D-03 0.679527D-03 11(1) 7(1) -0.479316D-03 -0.703239D-03 -0.216356D-02 11(1) 8(1) -0.168060D-02 -0.296901D-03 -0.332574D-03 11(1) 9(1) -0.602567D-03 -0.331106D-03 0.367943D-03 11(1) 10(1) 0.318764D-03 -0.142171D-02 0.155123D-03 12(1) 1(1) -0.618755D-03 0.686780D-04 0.187182D-03 12(1) 2(1) 0.845279D-03 -0.404662D-03 -0.222661D-03 12(1) 3(1) 0.252925D-03 -0.449745D-03 -0.370404D-03 12(1) 4(1) 0.717783D-04 0.929717D-03 0.174837D-04 12(1) 5(1) 0.488971D-03 0.160198D-03 0.142664D-02 12(1) 6(1) 0.646769D-03 0.680807D-03 -0.133346D-03 12(1) 7(1) -0.187186D-03 -0.580127D-03 0.785098D-03 12(1) 8(1) 0.553507D-05 -0.414771D-03 0.690853D-03 12(1) 9(1) -0.107351D-02 -0.145497D-03 0.642969D-03 12(1) 10(1) 0.119184D-03 -0.392863D-03 0.695475D-03 12(1) 11(1) -0.362103D-03 0.140091D-03 -0.585549D-03 13(1) 1(1) -0.282439D-02 0.172604D-02 0.500756D-03 13(1) 2(1) -0.176685D-03 0.512141D-03 -0.713596D-03 13(1) 3(1) 0.556802D-03 0.813928D-03 0.295910D-03 13(1) 4(1) 0.300126D-03 0.639150D-03 -0.990229D-03 13(1) 5(1) 0.483191D-03 -0.994859D-04 -0.366347D-03 13(1) 6(1) 0.563444D-03 0.278532D-03 -0.473084D-03 13(1) 7(1) 0.131733D-04 -0.963284D-04 0.722238D-03 13(1) 8(1) 0.921029D-03 0.238885D-04 -0.266069D-03 13(1) 9(1) 0.424325D-03 0.138673D-02 0.551386D-04 13(1) 10(1) -0.969331D-03 -0.210845D-02 0.590595D-03 13(1) 11(1) 0.709243D-03 0.173531D-02 -0.538062D-03 13(1) 12(1) -0.539514D-05 0.442214D-03 0.149986D-03 14(1) 1(1) 0.109898D-02 -0.422907D-03 -0.345709D-03 14(1) 2(1) 0.258230D-03 0.895380D-03 -0.153376D-02 14(1) 3(1) -0.119278D-03 0.133436D-03 0.107229D-02 14(1) 4(1) 0.527389D-03 0.125771D-03 -0.132064D-02 14(1) 5(1) 0.504140D-03 0.239952D-03 -0.175655D-02 14(1) 6(1) 0.577541D-03 0.601191D-03 0.656324D-04 14(1) 7(1) 0.683111D-03 -0.228901D-04 -0.586132D-03 14(1) 8(1) -0.394445D-03 -0.421931D-04 -0.131728D-02 14(1) 9(1) 0.278830D-03 -0.764769D-03 -0.702184D-04 14(1) 10(1) 0.107606D-03 0.108787D-02 -0.782740D-03 14(1) 11(1) 0.402717D-03 -0.465541D-03 0.116483D-03 14(1) 12(1) -0.639960D-03 -0.101981D-02 0.112734D-03 14(1) 13(1) -0.164287D-03 0.205980D-03 0.400901D-03 15(1) 1(1) -0.188129D-03 0.203833D-03 -0.143660D-04 15(1) 2(1) -0.335881D-03 0.174899D-03 0.479586D-03 15(1) 3(1) 0.597588D-03 0.853681D-03 -0.648675D-03 15(1) 4(1) 0.440442D-03 0.631643D-03 -0.194703D-03 15(1) 5(1) 0.137000D-03 0.119839D-02 0.210431D-02 15(1) 6(1) -0.340062D-03 -0.264775D-03 0.109615D-03 15(1) 7(1) 0.125365D-02 0.131432D-03 0.410745D-03 15(1) 8(1) -0.254871D-03 0.523679D-03 -0.327591D-03 15(1) 9(1) -0.325908D-02 0.615248D-03 -0.230680D-03 15(1) 10(1) 0.146999D-03 -0.147577D-03 -0.146804D-02 15(1) 11(1) -0.106194D-02 -0.535148D-04 0.776129D-03 15(1) 12(1) 0.288585D-03 -0.101738D-02 -0.120788D-02 15(1) 13(1) -0.104743D-02 0.201428D-03 0.256818D-03 15(1) 14(1) -0.303828D-03 0.152893D-02 0.769122D-03 16(1) 1(1) 0.128463D-02 -0.399315D-03 -0.204394D-03 16(1) 2(1) 0.615843D-04 -0.413418D-03 0.241641D-03 16(1) 3(1) 0.299071D-03 0.190445D-03 -0.590903D-03 16(1) 4(1) -0.829633D-04 0.894931D-03 -0.216561D-03 16(1) 5(1) 0.748690D-03 0.936473D-03 0.219982D-03 16(1) 6(1) 0.145811D-03 0.397388D-04 -0.299179D-03 16(1) 7(1) -0.107853D-02 -0.691724D-03 -0.540519D-03 16(1) 8(1) 0.124098D-02 -0.993562D-04 0.432393D-03 16(1) 9(1) -0.200689D-03 0.573793D-03 0.103593D-02 16(1) 10(1) 0.395042D-03 0.102304D-02 -0.476454D-03 16(1) 11(1) 0.146410D-02 0.244253D-02 -0.260306D-03 16(1) 12(1) -0.444160D-03 0.152801D-03 -0.106817D-03 16(1) 13(1) -0.192381D-03 -0.157077D-02 0.789801D-03 16(1) 14(1) 0.694418D-03 0.744636D-03 0.277604D-03 16(1) 15(1) 0.110432D-02 -0.218931D-02 -0.973968D-03 17(1) 1(1) -0.633079D-03 0.328000D-04 0.108976D-03 17(1) 2(1) 0.464027D-03 0.468984D-03 0.924966D-04 17(1) 3(1) -0.139742D-03 0.100369D-03 0.407495D-03 17(1) 4(1) 0.520851D-03 -0.131689D-03 -0.192079D-03 17(1) 5(1) -0.117593D-02 0.155308D-03 0.683266D-03 17(1) 6(1) 0.905648D-03 0.742353D-03 0.371005D-03 17(1) 7(1) -0.537300D-03 0.314734D-03 -0.432347D-03 17(1) 8(1) 0.727044D-03 -0.906086D-03 -0.477208D-03 17(1) 9(1) -0.539104D-03 0.944094D-03 0.277283D-04 17(1) 10(1) 0.785589D-03 0.460567D-04 0.284124D-03 17(1) 11(1) -0.102197D-03 0.300478D-03 0.126020D-03 17(1) 12(1) -0.304476D-03 0.350232D-03 -0.173614D-03 17(1) 13(1) 0.439457D-03 0.660332D-04 -0.786394D-03 17(1) 14(1) 0.260131D-03 -0.117709D-03 -0.422185D-03 17(1) 15(1) 0.185645D-02 -0.318634D-02 -0.153425D-02 17(1) 16(1) -0.135034D-03 -0.848549D-03 -0.788402D-03 18(1) 1(1) 0.443617D-03 -0.172074D-03 -0.633237D-04 18(1) 2(1) 0.631918D-03 -0.297293D-03 -0.978133D-03 18(1) 3(1) 0.232721D-03 -0.843664D-03 -0.110292D-03 18(1) 4(1) 0.182776D-03 0.820709D-03 0.281494D-03 18(1) 5(1) 0.698884D-03 -0.116466D-04 -0.403963D-03 18(1) 6(1) 0.424750D-03 0.391575D-03 0.639670D-03 18(1) 7(1) -0.101853D-05 -0.534046D-04 0.140164D-03 18(1) 8(1) -0.700146D-03 0.139189D-02 0.192424D-02 18(1) 9(1) -0.152370D-03 -0.936045D-03 -0.107416D-03 18(1) 10(1) -0.226717D-03 -0.524857D-03 -0.474212D-03 18(1) 11(1) -0.936880D-04 -0.476988D-03 0.298829D-03 18(1) 12(1) 0.742763D-03 0.496670D-03 0.468262D-04 18(1) 13(1) 0.166003D-03 -0.297348D-03 -0.251867D-03 18(1) 14(1) 0.128760D-03 0.849064D-04 -0.658271D-03 18(1) 15(1) -0.134166D-02 0.201598D-02 0.962776D-03 18(1) 16(1) 0.865733D-04 0.445143D-03 -0.271158D-04 18(1) 17(1) -0.397811D-03 0.411392D-03 -0.128257D-03 19(1) 1(1) -0.935699D-05 0.165386D-03 -0.236660D-03 19(1) 2(1) 0.145556D-03 0.699963D-03 -0.280850D-03 19(1) 3(1) 0.345404D-03 0.695887D-03 -0.481731D-03 19(1) 4(1) -0.118954D-03 0.873608D-04 -0.286741D-03 19(1) 5(1) 0.660590D-03 0.398350D-03 0.291462D-03 19(1) 6(1) -0.687120D-03 -0.394264D-03 0.809153D-03 19(1) 7(1) -0.348494D-03 -0.201713D-03 0.378879D-03 19(1) 8(1) -0.639523D-03 -0.779248D-03 0.142502D-02 19(1) 9(1) 0.118688D-03 0.335506D-03 0.548269D-03 19(1) 10(1) 0.302359D-03 -0.961012D-04 0.103085D-04 19(1) 11(1) -0.177371D-02 -0.101535D-02 0.682826D-03 19(1) 12(1) 0.360715D-03 0.616545D-03 0.968491D-04 19(1) 13(1) -0.105017D-02 -0.541970D-03 0.708434D-03 19(1) 14(1) 0.818707D-03 0.893809D-03 0.112406D-02 19(1) 15(1) -0.220718D-03 0.332899D-05 -0.465013D-03 19(1) 16(1) -0.141625D-02 0.314915D-03 0.489852D-03 19(1) 17(1) 0.676638D-03 0.656329D-03 0.149474D-02 19(1) 18(1) -0.301863D-02 0.347978D-02 -0.744145D-03 20(1) 1(1) -0.257180D-04 0.568327D-03 -0.691567D-03 20(1) 2(1) 0.310685D-03 -0.127045D-02 0.672960D-03 20(1) 3(1) 0.915551D-03 -0.119556D-03 0.147936D-03 20(1) 4(1) 0.538167D-03 0.791594D-03 0.255522D-03 20(1) 5(1) -0.110024D-02 0.252610D-03 -0.119959D-03 20(1) 6(1) 0.139221D-03 0.208484D-03 -0.616508D-03 20(1) 7(1) -0.229299D-04 0.153715D-03 -0.648402D-03 20(1) 8(1) 0.204401D-03 -0.764241D-03 -0.158159D-02 20(1) 9(1) -0.125281D-02 0.605356D-03 0.629966D-03 20(1) 10(1) 0.753125D-03 0.107271D-02 0.313976D-03 20(1) 11(1) -0.587642D-03 -0.954638D-03 0.290049D-03 20(1) 12(1) -0.126056D-02 0.329772D-03 0.253080D-03 20(1) 13(1) -0.135798D-03 -0.173583D-03 0.296474D-03 20(1) 14(1) 0.753390D-03 -0.849835D-03 -0.374265D-03 20(1) 15(1) -0.394534D-04 0.716502D-03 -0.905604D-03 20(1) 16(1) 0.575471D-02 -0.242193D-02 -0.167979D-02 20(1) 17(1) 0.708712D-03 0.101845D-02 -0.318359D-03 20(1) 18(1) 0.993343D-03 -0.332914D-03 0.320647D-03 20(1) 19(1) -0.119048D-02 0.156391D-02 -0.703194D-03 21(1) 1(1) -0.386999D-02 0.251216D-02 -0.157906D-02 21(1) 2(1) -0.190999D-03 0.636815D-04 0.431505D-04 21(1) 3(1) -0.709659D-03 -0.385908D-03 -0.315552D-03 21(1) 4(1) -0.224683D-03 0.163688D-03 0.162223D-03 21(1) 5(1) 0.390940D-03 0.639482D-03 0.367183D-03 21(1) 6(1) 0.244367D-03 0.991409D-04 -0.998520D-03 21(1) 7(1) 0.205709D-03 0.387765D-03 0.744668D-03 21(1) 8(1) 0.197301D-03 -0.741033D-04 0.294907D-03 21(1) 9(1) -0.125532D-02 0.789852D-03 0.113129D-02 21(1) 10(1) 0.314397D-02 -0.891766D-03 -0.361344D-03 21(1) 11(1) -0.305905D-03 0.383568D-03 0.467318D-03 21(1) 12(1) -0.215481D-02 0.103844D-02 0.793349D-04 21(1) 13(1) -0.455605D-02 0.144487D-02 0.156598D-02 21(1) 14(1) 0.443895D-02 -0.417511D-02 -0.216627D-02 21(1) 15(1) -0.259170D-03 -0.194512D-02 -0.327791D-02 21(1) 16(1) 0.587973D-02 -0.477647D-02 -0.117942D-02 21(1) 17(1) -0.705459D-03 0.272273D-02 -0.667794D-03 21(1) 18(1) 0.259162D-03 -0.108432D-02 -0.143467D-03 21(1) 19(1) 0.145335D-01 -0.292320D-01 -0.121169D-01 21(1) 20(1) 0.153863D-01 -0.398977D-02 -0.197049D-02 22(1) 1(1) 0.384812D-03 -0.510112D-03 0.305335D-03 22(1) 2(1) 0.596883D-03 -0.477644D-03 0.696697D-03 22(1) 3(1) -0.120404D-02 -0.495246D-03 -0.799665D-03 22(1) 4(1) -0.108273D-02 -0.165591D-03 -0.813448D-03 22(1) 5(1) 0.130448D-02 0.105161D-02 0.103862D-03 22(1) 6(1) -0.566712D-04 -0.141601D-03 0.481955D-03 22(1) 7(1) -0.291736D-03 -0.297494D-03 0.429650D-03 22(1) 8(1) -0.244511D-03 -0.552046D-03 -0.485091D-03 22(1) 9(1) 0.848564D-03 0.848861D-04 -0.888653D-03 22(1) 10(1) -0.134043D-02 0.993639D-03 0.289006D-03 22(1) 11(1) 0.211156D-02 0.338590D-03 0.249472D-03 22(1) 12(1) 0.155046D-03 -0.276500D-03 0.926358D-04 22(1) 13(1) 0.191447D-02 -0.965620D-03 0.398602D-03 22(1) 14(1) 0.396206D-02 -0.274890D-02 -0.322173D-03 22(1) 15(1) 0.144184D-02 0.398941D-03 -0.287562D-03 22(1) 16(1) -0.992241D-02 0.159767D-01 0.806658D-02 22(1) 17(1) 0.557846D-03 -0.855208D-03 -0.787311D-03 22(1) 18(1) -0.724683D-03 0.320002D-02 0.150724D-02 22(1) 19(1) 0.574218D-02 -0.647810D-02 -0.622953D-02 22(1) 20(1) -0.235857D-04 -0.136966D-02 0.105700D-02 22(1) 21(1) 0.151092D-02 -0.524762D-02 0.304628D-02 23(1) 1(1) 0.110094D-02 -0.111742D-02 0.856219D-03 23(1) 2(1) -0.101221D-02 -0.303633D-03 0.269729D-03 23(1) 3(1) -0.252645D-03 -0.149480D-03 -0.108458D-03 23(1) 4(1) 0.168993D-03 0.117533D-03 -0.394363D-03 23(1) 5(1) 0.976382D-03 0.113291D-03 0.429889D-03 23(1) 6(1) -0.798031D-03 0.957545D-03 -0.645731D-03 23(1) 7(1) -0.458226D-03 -0.121948D-03 0.583363D-03 23(1) 8(1) -0.877229D-03 -0.590463D-03 -0.208545D-03 23(1) 9(1) 0.180075D-02 -0.518075D-03 -0.514064D-03 23(1) 10(1) -0.267967D-03 0.257356D-03 -0.197485D-03 23(1) 11(1) 0.165472D-02 -0.478101D-03 -0.214379D-03 23(1) 12(1) 0.861143D-02 -0.917555D-02 0.298784D-02 23(1) 13(1) 0.363767D-02 -0.149823D-02 -0.537170D-03 23(1) 14(1) 0.278556D-02 0.215553D-02 -0.139686D-02 23(1) 15(1) 0.973139D-03 0.347569D-02 -0.593591D-04 23(1) 16(1) -0.175575D-02 0.144109D-02 0.177156D-02 23(1) 17(1) -0.227941D-02 0.438611D-02 0.225667D-02 23(1) 18(1) -0.266603D-03 -0.578813D-03 -0.102904D-02 23(1) 19(1) -0.495750D-02 0.495045D-02 -0.536402D-02 23(1) 20(1) -0.735553D-02 0.825489D-03 0.170063D-02 23(1) 21(1) -0.111364D-01 -0.219431D-03 -0.252251D-02 23(1) 22(1) -0.229048D-03 0.335108D-02 -0.156334D-02 24(1) 1(1) -0.220245D-02 0.311151D-02 0.122484D-03 24(1) 2(1) 0.902530D-04 -0.647369D-04 0.462809D-03 24(1) 3(1) -0.278774D-03 -0.232812D-03 -0.493895D-03 24(1) 4(1) 0.592451D-03 -0.546782D-03 -0.716772D-03 24(1) 5(1) 0.161466D-02 0.920493D-03 -0.679281D-03 24(1) 6(1) 0.136232D-05 -0.280728D-03 -0.102544D-03 24(1) 7(1) 0.634863D-03 0.533310D-04 0.210934D-03 24(1) 8(1) 0.567560D-03 -0.380842D-03 -0.421138D-03 24(1) 9(1) -0.106574D-02 0.155848D-02 -0.500082D-03 24(1) 10(1) 0.309833D-02 -0.113466D-02 0.109002D-02 24(1) 11(1) -0.957863D-02 0.683356D-02 -0.284915D-02 24(1) 12(1) -0.755395D-03 -0.159547D-02 0.104073D-04 24(1) 13(1) 0.368454D-02 -0.115173D-02 -0.178609D-02 24(1) 14(1) -0.109601D-02 -0.556458D-03 0.912202D-03 24(1) 15(1) -0.416072D-02 -0.140488D-02 0.831361D-03 24(1) 16(1) -0.952451D-02 -0.348937D-02 -0.756507D-02 24(1) 17(1) -0.210141D-02 0.448895D-03 -0.210792D-04 24(1) 18(1) -0.116598D-01 0.152947D-01 0.102104D-01 24(1) 19(1) 0.301725D-04 -0.375816D-05 0.641235D-03 24(1) 20(1) -0.322579D-02 0.210015D-02 -0.278145D-02 24(1) 21(1) -0.603343D-02 0.591817D-02 -0.787078D-02 24(1) 22(1) -0.174471D-01 0.987442D-02 -0.228742D-01 24(1) 23(1) 0.473295D-02 -0.468254D-02 0.971627D-02 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.230684D-01 0.126121D-01 -0.122271D-03 2(1) 0.125444D-02 -0.103894D-01 -0.127814D-01 3(1) -0.363449D-02 -0.194642D-01 0.691979D-02 4(1) -0.168043D-01 -0.153000D-01 0.383727D-02 5(1) -0.248691D-02 -0.107681D-01 -0.269891D-01 6(1) 0.819351D-03 0.176211D-03 -0.882777D-02 7(1) 0.512846D-02 -0.111792D-02 0.612843D-02 8(1) -0.945263D-02 0.803130D-02 -0.780428D-02 9(1) 0.372498D-01 -0.317523D-01 -0.110877D-01 10(1) 0.394008D-02 0.195357D-02 -0.150363D-02 11(1) -0.130557D-01 -0.218550D-01 0.298355D-02 12(1) -0.858276D-02 -0.184025D-02 0.384054D-02 13(1) 0.197376D-01 -0.237056D-01 -0.130675D-01 14(1) -0.204199D-01 0.916434D-02 -0.877645D-02 15(1) -0.332542D-01 0.510923D-01 0.150999D-01 16(1) -0.129523D-01 0.186251D-01 0.102950D-01 17(1) -0.660829D-03 0.143159D-02 -0.952485D-02 18(1) 0.345335D-02 -0.249886D-02 -0.424714D-02 19(1) 0.164415D-01 0.128116D-01 0.561719D-02 20(1) 0.577857D-02 0.990936D-02 -0.119262D-02 21(1) 0.841031D-01 -0.517185D-01 0.967264D-01 22(1) 0.416602D-02 -0.703872D-02 -0.242097D-01 23(1) 0.389328D-01 -0.486705D-01 -0.294622D-01 24(1) 0.789556D-02 -0.217459D-01 0.225604D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.852075D-03 0.438897D-02 0.230737D-03 2(2) 0.344419D-03 -0.148344D-02 0.126342D-02 3(2) 0.252008D-03 -0.722446D-03 0.452929D-03 4(2) -0.165340D-02 -0.260294D-02 0.752934D-03 5(2) -0.481991D-03 0.133430D-03 -0.186273D-02 6(2) 0.980132D-03 0.305421D-03 -0.151808D-02 7(2) 0.208987D-02 -0.287552D-02 -0.138020D-01 8(2) 0.762988D-03 0.489258D-02 -0.205367D-02 9(2) 0.330822D-02 0.405102D-02 0.414437D-02 10(2) 0.108525D-02 0.273927D-02 0.488098D-02 11(2) 0.116659D-02 0.836555D-03 0.563565D-03 12(2) 0.812620D-03 -0.534342D-03 0.245994D-03 13(2) 0.392098D-03 0.830146D-03 -0.981392D-04 14(2) 0.954997D-03 0.940418D-03 -0.138906D-03 15(2) 0.310044D-02 -0.402330D-02 -0.206391D-02 16(2) 0.164503D-02 0.200912D-02 0.178899D-03 17(2) 0.148895D-02 -0.104951D-03 -0.281311D-03 18(2) 0.140037D-02 -0.897097D-03 -0.520032D-03 19(2) 0.210933D-02 0.661344D-02 -0.534750D-03 20(2) 0.525453D-02 -0.245681D-02 -0.578315D-03 21(2) 0.213046D-01 -0.549062D-02 -0.827444D-02 22(2) -0.848681D-03 -0.420485D-04 -0.142518D-02 23(2) -0.533050D-02 0.725325D-02 -0.219541D-01 24(2) -0.286519D-02 0.233838D-02 -0.482673D-02 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.974601D-04 0.101890D-03 0.613257D-04 3(1) 1(1) -0.352464D-03 -0.229216D-03 -0.134201D-03 3(1) 2(1) 0.282704D-03 -0.102775D-02 -0.879841D-03 4(1) 1(1) -0.248907D-04 -0.345363D-03 -0.140086D-03 4(1) 2(1) -0.197887D-03 0.140635D-02 0.173275D-02 4(1) 3(1) -0.194834D-02 -0.213329D-03 -0.235350D-03 5(1) 1(1) 0.213661D-03 0.348877D-03 0.367745D-03 5(1) 2(1) -0.236687D-03 0.517658D-03 -0.306096D-03 5(1) 3(1) 0.888042D-04 0.603993D-03 0.135196D-02 5(1) 4(1) 0.611755D-04 -0.251728D-03 0.419533D-03 6(1) 1(1) 0.376769D-04 -0.461912D-04 -0.124037D-03 6(1) 2(1) -0.245362D-03 -0.649603D-04 0.416227D-03 6(1) 3(1) -0.769690D-06 0.885812D-04 -0.363966D-04 6(1) 4(1) -0.148978D-03 -0.194557D-03 0.328137D-04 6(1) 5(1) 0.369698D-04 0.243611D-04 0.323287D-03 7(1) 1(1) 0.540106D-03 0.276783D-03 -0.781562D-05 7(1) 2(1) -0.184528D-03 0.140032D-03 -0.109248D-03 7(1) 3(1) -0.159347D-02 -0.964096D-03 0.958142D-03 7(1) 4(1) -0.147940D-02 -0.129481D-02 0.642108D-03 7(1) 5(1) -0.804656D-03 -0.479781D-03 -0.239793D-02 7(1) 6(1) -0.696463D-04 0.144019D-04 0.272095D-03 8(1) 1(1) 0.337639D-03 -0.461853D-03 -0.949485D-04 8(1) 2(1) 0.369787D-03 -0.134955D-02 -0.192947D-02 8(1) 3(1) 0.298478D-03 -0.629698D-03 0.316743D-03 8(1) 4(1) -0.301732D-03 0.734299D-03 -0.831156D-03 8(1) 5(1) -0.258406D-04 0.297883D-03 0.433706D-03 8(1) 6(1) -0.631825D-04 0.917069D-04 0.236493D-03 8(1) 7(1) 0.124426D-03 0.318172D-02 0.636611D-02 9(1) 1(1) -0.104785D-02 0.302428D-02 0.476089D-03 9(1) 2(1) 0.106800D-03 -0.457061D-03 -0.988033D-03 9(1) 3(1) 0.271869D-03 -0.168419D-03 0.424300D-03 9(1) 4(1) 0.363673D-03 0.481610D-03 -0.497391D-03 9(1) 5(1) 0.719775D-03 -0.997734D-04 -0.402030D-03 9(1) 6(1) 0.599031D-04 -0.399228D-04 -0.312990D-03 9(1) 7(1) 0.167549D-02 -0.367843D-02 -0.655048D-02 9(1) 8(1) -0.689388D-03 -0.368450D-03 0.158402D-03 10(1) 1(1) 0.235731D-02 -0.239087D-02 -0.381496D-03 10(1) 2(1) -0.504624D-03 0.503897D-03 -0.486017D-03 10(1) 3(1) -0.285301D-03 0.144714D-03 0.584018D-03 10(1) 4(1) -0.925672D-04 -0.516078D-03 -0.369646D-03 10(1) 5(1) 0.328783D-03 -0.848012D-04 -0.816676D-03 10(1) 6(1) 0.371636D-04 -0.533829D-04 -0.744864D-04 10(1) 7(1) -0.219186D-03 -0.149695D-03 0.240462D-02 10(1) 8(1) 0.960304D-04 0.789307D-04 0.802142D-03 10(1) 9(1) -0.533309D-03 0.971514D-03 0.582274D-02 11(1) 1(1) -0.133021D-02 0.827796D-03 0.204813D-03 11(1) 2(1) -0.199801D-03 -0.874714D-03 -0.348845D-03 11(1) 3(1) 0.292458D-03 -0.159257D-03 0.105779D-03 11(1) 4(1) 0.168899D-03 0.638130D-03 0.890811D-04 11(1) 5(1) 0.102573D-03 0.282021D-03 -0.152310D-02 11(1) 6(1) -0.344241D-03 -0.216597D-03 0.679527D-03 11(1) 7(1) -0.479316D-03 -0.703239D-03 -0.216356D-02 11(1) 8(1) -0.168060D-02 -0.296901D-03 -0.332574D-03 11(1) 9(1) -0.602567D-03 -0.331106D-03 0.367943D-03 11(1) 10(1) 0.318764D-03 -0.142171D-02 0.155123D-03 12(1) 1(1) -0.618755D-03 0.686780D-04 0.187182D-03 12(1) 2(1) 0.845279D-03 -0.404662D-03 -0.222661D-03 12(1) 3(1) 0.252925D-03 -0.449745D-03 -0.370404D-03 12(1) 4(1) 0.717783D-04 0.929717D-03 0.174837D-04 12(1) 5(1) 0.488971D-03 0.160198D-03 0.142664D-02 12(1) 6(1) 0.646769D-03 0.680807D-03 -0.133346D-03 12(1) 7(1) -0.187186D-03 -0.580127D-03 0.785098D-03 12(1) 8(1) 0.553507D-05 -0.414771D-03 0.690853D-03 12(1) 9(1) -0.107351D-02 -0.145497D-03 0.642969D-03 12(1) 10(1) 0.119184D-03 -0.392863D-03 0.695475D-03 12(1) 11(1) -0.362103D-03 0.140091D-03 -0.585549D-03 13(1) 1(1) -0.282439D-02 0.172604D-02 0.500756D-03 13(1) 2(1) -0.176685D-03 0.512141D-03 -0.713596D-03 13(1) 3(1) 0.556802D-03 0.813928D-03 0.295910D-03 13(1) 4(1) 0.300126D-03 0.639150D-03 -0.990229D-03 13(1) 5(1) 0.483191D-03 -0.994859D-04 -0.366347D-03 13(1) 6(1) 0.563444D-03 0.278532D-03 -0.473084D-03 13(1) 7(1) 0.131733D-04 -0.963284D-04 0.722238D-03 13(1) 8(1) 0.921029D-03 0.238885D-04 -0.266069D-03 13(1) 9(1) 0.424325D-03 0.138673D-02 0.551386D-04 13(1) 10(1) -0.969331D-03 -0.210845D-02 0.590595D-03 13(1) 11(1) 0.709243D-03 0.173531D-02 -0.538062D-03 13(1) 12(1) -0.539514D-05 0.442214D-03 0.149986D-03 14(1) 1(1) 0.109898D-02 -0.422907D-03 -0.345709D-03 14(1) 2(1) 0.258230D-03 0.895380D-03 -0.153376D-02 14(1) 3(1) -0.119278D-03 0.133436D-03 0.107229D-02 14(1) 4(1) 0.527389D-03 0.125771D-03 -0.132064D-02 14(1) 5(1) 0.504140D-03 0.239952D-03 -0.175655D-02 14(1) 6(1) 0.577541D-03 0.601191D-03 0.656324D-04 14(1) 7(1) 0.683111D-03 -0.228901D-04 -0.586132D-03 14(1) 8(1) -0.394445D-03 -0.421931D-04 -0.131728D-02 14(1) 9(1) 0.278830D-03 -0.764769D-03 -0.702184D-04 14(1) 10(1) 0.107606D-03 0.108787D-02 -0.782740D-03 14(1) 11(1) 0.402717D-03 -0.465541D-03 0.116483D-03 14(1) 12(1) -0.639960D-03 -0.101981D-02 0.112734D-03 14(1) 13(1) -0.164287D-03 0.205980D-03 0.400901D-03 15(1) 1(1) -0.188129D-03 0.203833D-03 -0.143660D-04 15(1) 2(1) -0.335881D-03 0.174899D-03 0.479586D-03 15(1) 3(1) 0.597588D-03 0.853681D-03 -0.648675D-03 15(1) 4(1) 0.440442D-03 0.631643D-03 -0.194703D-03 15(1) 5(1) 0.137000D-03 0.119839D-02 0.210431D-02 15(1) 6(1) -0.340062D-03 -0.264775D-03 0.109615D-03 15(1) 7(1) 0.125365D-02 0.131432D-03 0.410745D-03 15(1) 8(1) -0.254871D-03 0.523679D-03 -0.327591D-03 15(1) 9(1) -0.325908D-02 0.615248D-03 -0.230680D-03 15(1) 10(1) 0.146999D-03 -0.147577D-03 -0.146804D-02 15(1) 11(1) -0.106194D-02 -0.535148D-04 0.776129D-03 15(1) 12(1) 0.288585D-03 -0.101738D-02 -0.120788D-02 15(1) 13(1) -0.104743D-02 0.201428D-03 0.256818D-03 15(1) 14(1) -0.303828D-03 0.152893D-02 0.769122D-03 16(1) 1(1) 0.128463D-02 -0.399315D-03 -0.204394D-03 16(1) 2(1) 0.615843D-04 -0.413418D-03 0.241641D-03 16(1) 3(1) 0.299071D-03 0.190445D-03 -0.590903D-03 16(1) 4(1) -0.829633D-04 0.894931D-03 -0.216561D-03 16(1) 5(1) 0.748690D-03 0.936473D-03 0.219982D-03 16(1) 6(1) 0.145811D-03 0.397388D-04 -0.299179D-03 16(1) 7(1) -0.107853D-02 -0.691724D-03 -0.540519D-03 16(1) 8(1) 0.124098D-02 -0.993562D-04 0.432393D-03 16(1) 9(1) -0.200689D-03 0.573793D-03 0.103593D-02 16(1) 10(1) 0.395042D-03 0.102304D-02 -0.476454D-03 16(1) 11(1) 0.146410D-02 0.244253D-02 -0.260306D-03 16(1) 12(1) -0.444160D-03 0.152801D-03 -0.106817D-03 16(1) 13(1) -0.192381D-03 -0.157077D-02 0.789801D-03 16(1) 14(1) 0.694418D-03 0.744636D-03 0.277604D-03 16(1) 15(1) 0.110432D-02 -0.218931D-02 -0.973968D-03 17(1) 1(1) -0.633079D-03 0.328000D-04 0.108976D-03 17(1) 2(1) 0.464027D-03 0.468984D-03 0.924966D-04 17(1) 3(1) -0.139742D-03 0.100369D-03 0.407495D-03 17(1) 4(1) 0.520851D-03 -0.131689D-03 -0.192079D-03 17(1) 5(1) -0.117593D-02 0.155308D-03 0.683266D-03 17(1) 6(1) 0.905648D-03 0.742353D-03 0.371005D-03 17(1) 7(1) -0.537300D-03 0.314734D-03 -0.432347D-03 17(1) 8(1) 0.727044D-03 -0.906086D-03 -0.477208D-03 17(1) 9(1) -0.539104D-03 0.944094D-03 0.277283D-04 17(1) 10(1) 0.785589D-03 0.460567D-04 0.284124D-03 17(1) 11(1) -0.102197D-03 0.300478D-03 0.126020D-03 17(1) 12(1) -0.304476D-03 0.350232D-03 -0.173614D-03 17(1) 13(1) 0.439457D-03 0.660332D-04 -0.786394D-03 17(1) 14(1) 0.260131D-03 -0.117709D-03 -0.422185D-03 17(1) 15(1) 0.185645D-02 -0.318634D-02 -0.153425D-02 17(1) 16(1) -0.135034D-03 -0.848549D-03 -0.788402D-03 18(1) 1(1) 0.443617D-03 -0.172074D-03 -0.633237D-04 18(1) 2(1) 0.631918D-03 -0.297293D-03 -0.978133D-03 18(1) 3(1) 0.232721D-03 -0.843664D-03 -0.110292D-03 18(1) 4(1) 0.182776D-03 0.820709D-03 0.281494D-03 18(1) 5(1) 0.698884D-03 -0.116466D-04 -0.403963D-03 18(1) 6(1) 0.424750D-03 0.391575D-03 0.639670D-03 18(1) 7(1) -0.101853D-05 -0.534046D-04 0.140164D-03 18(1) 8(1) -0.700146D-03 0.139189D-02 0.192424D-02 18(1) 9(1) -0.152370D-03 -0.936045D-03 -0.107416D-03 18(1) 10(1) -0.226717D-03 -0.524857D-03 -0.474212D-03 18(1) 11(1) -0.936880D-04 -0.476988D-03 0.298829D-03 18(1) 12(1) 0.742763D-03 0.496670D-03 0.468262D-04 18(1) 13(1) 0.166003D-03 -0.297348D-03 -0.251867D-03 18(1) 14(1) 0.128760D-03 0.849064D-04 -0.658271D-03 18(1) 15(1) -0.134166D-02 0.201598D-02 0.962776D-03 18(1) 16(1) 0.865733D-04 0.445143D-03 -0.271158D-04 18(1) 17(1) -0.397811D-03 0.411392D-03 -0.128257D-03 19(1) 1(1) -0.935699D-05 0.165386D-03 -0.236660D-03 19(1) 2(1) 0.145556D-03 0.699963D-03 -0.280850D-03 19(1) 3(1) 0.345404D-03 0.695887D-03 -0.481731D-03 19(1) 4(1) -0.118954D-03 0.873608D-04 -0.286741D-03 19(1) 5(1) 0.660590D-03 0.398350D-03 0.291462D-03 19(1) 6(1) -0.687120D-03 -0.394264D-03 0.809153D-03 19(1) 7(1) -0.348494D-03 -0.201713D-03 0.378879D-03 19(1) 8(1) -0.639523D-03 -0.779248D-03 0.142502D-02 19(1) 9(1) 0.118688D-03 0.335506D-03 0.548269D-03 19(1) 10(1) 0.302359D-03 -0.961012D-04 0.103085D-04 19(1) 11(1) -0.177371D-02 -0.101535D-02 0.682826D-03 19(1) 12(1) 0.360715D-03 0.616545D-03 0.968491D-04 19(1) 13(1) -0.105017D-02 -0.541970D-03 0.708434D-03 19(1) 14(1) 0.818707D-03 0.893809D-03 0.112406D-02 19(1) 15(1) -0.220718D-03 0.332899D-05 -0.465013D-03 19(1) 16(1) -0.141625D-02 0.314915D-03 0.489852D-03 19(1) 17(1) 0.676638D-03 0.656329D-03 0.149474D-02 19(1) 18(1) -0.301863D-02 0.347978D-02 -0.744145D-03 20(1) 1(1) -0.257180D-04 0.568327D-03 -0.691567D-03 20(1) 2(1) 0.310685D-03 -0.127045D-02 0.672960D-03 20(1) 3(1) 0.915551D-03 -0.119556D-03 0.147936D-03 20(1) 4(1) 0.538167D-03 0.791594D-03 0.255522D-03 20(1) 5(1) -0.110024D-02 0.252610D-03 -0.119959D-03 20(1) 6(1) 0.139221D-03 0.208484D-03 -0.616508D-03 20(1) 7(1) -0.229299D-04 0.153715D-03 -0.648402D-03 20(1) 8(1) 0.204401D-03 -0.764241D-03 -0.158159D-02 20(1) 9(1) -0.125281D-02 0.605356D-03 0.629966D-03 20(1) 10(1) 0.753125D-03 0.107271D-02 0.313976D-03 20(1) 11(1) -0.587642D-03 -0.954638D-03 0.290049D-03 20(1) 12(1) -0.126056D-02 0.329772D-03 0.253080D-03 20(1) 13(1) -0.135798D-03 -0.173583D-03 0.296474D-03 20(1) 14(1) 0.753390D-03 -0.849835D-03 -0.374265D-03 20(1) 15(1) -0.394534D-04 0.716502D-03 -0.905604D-03 20(1) 16(1) 0.575471D-02 -0.242193D-02 -0.167979D-02 20(1) 17(1) 0.261878D-02 0.102378D-02 -0.108111D-02 20(1) 18(1) 0.993343D-03 -0.332914D-03 0.320647D-03 20(1) 19(1) -0.119048D-02 0.156391D-02 -0.703194D-03 21(1) 1(1) -0.386999D-02 0.251216D-02 -0.157906D-02 21(1) 2(1) -0.190999D-03 0.636815D-04 0.431505D-04 21(1) 3(1) -0.709659D-03 -0.385908D-03 -0.315552D-03 21(1) 4(1) -0.224683D-03 0.163688D-03 0.162223D-03 21(1) 5(1) 0.390940D-03 0.639482D-03 0.367183D-03 21(1) 6(1) 0.244367D-03 0.991409D-04 -0.998520D-03 21(1) 7(1) 0.205709D-03 0.387765D-03 0.744668D-03 21(1) 8(1) 0.197301D-03 -0.741033D-04 0.294907D-03 21(1) 9(1) -0.125532D-02 0.789852D-03 0.113129D-02 21(1) 10(1) 0.314397D-02 -0.891766D-03 -0.361344D-03 21(1) 11(1) -0.305905D-03 0.383568D-03 0.467318D-03 21(1) 12(1) -0.215481D-02 0.103844D-02 0.793349D-04 21(1) 13(1) -0.455605D-02 0.144487D-02 0.156598D-02 21(1) 14(1) 0.443895D-02 -0.417511D-02 -0.216627D-02 21(1) 15(1) -0.259170D-03 -0.194512D-02 -0.327791D-02 21(1) 16(1) 0.524970D-02 -0.812940D-02 -0.717704D-03 21(1) 17(1) -0.705459D-03 0.272273D-02 -0.667794D-03 21(1) 18(1) 0.259162D-03 -0.108432D-02 -0.143467D-03 21(1) 19(1) 0.145335D-01 -0.292320D-01 -0.121169D-01 21(1) 20(1) 0.175990D-01 -0.669309D-02 -0.502942D-02 22(1) 1(1) 0.384812D-03 -0.510112D-03 0.305335D-03 22(1) 2(1) 0.596883D-03 -0.477644D-03 0.696697D-03 22(1) 3(1) -0.120404D-02 -0.495246D-03 -0.799665D-03 22(1) 4(1) -0.108273D-02 -0.165591D-03 -0.813448D-03 22(1) 5(1) 0.130448D-02 0.105161D-02 0.103862D-03 22(1) 6(1) -0.566712D-04 -0.141601D-03 0.481955D-03 22(1) 7(1) -0.291736D-03 -0.297494D-03 0.429650D-03 22(1) 8(1) -0.244511D-03 -0.552046D-03 -0.485091D-03 22(1) 9(1) 0.848564D-03 0.848861D-04 -0.888653D-03 22(1) 10(1) -0.134043D-02 0.993639D-03 0.289006D-03 22(1) 11(1) 0.211156D-02 0.338590D-03 0.249472D-03 22(1) 12(1) 0.155046D-03 -0.276500D-03 0.926358D-04 22(1) 13(1) 0.191447D-02 -0.965620D-03 0.398602D-03 22(1) 14(1) 0.396206D-02 -0.274890D-02 -0.322173D-03 22(1) 15(1) 0.144184D-02 0.398941D-03 -0.287562D-03 22(1) 16(1) -0.992241D-02 0.159767D-01 0.806658D-02 22(1) 17(1) 0.557846D-03 -0.855208D-03 -0.787311D-03 22(1) 18(1) -0.724683D-03 0.320002D-02 0.150724D-02 22(1) 19(1) 0.574218D-02 -0.647810D-02 -0.622953D-02 22(1) 20(1) -0.235857D-04 -0.136966D-02 0.105700D-02 22(1) 21(1) 0.151092D-02 -0.524762D-02 0.304628D-02 23(1) 1(1) 0.110094D-02 -0.111742D-02 0.856219D-03 23(1) 2(1) -0.101221D-02 -0.303633D-03 0.269729D-03 23(1) 3(1) -0.252645D-03 -0.149480D-03 -0.108458D-03 23(1) 4(1) 0.168993D-03 0.117533D-03 -0.394363D-03 23(1) 5(1) 0.976382D-03 0.113291D-03 0.429889D-03 23(1) 6(1) -0.798031D-03 0.957545D-03 -0.645731D-03 23(1) 7(1) -0.458226D-03 -0.121948D-03 0.583363D-03 23(1) 8(1) -0.877229D-03 -0.590463D-03 -0.208545D-03 23(1) 9(1) 0.180075D-02 -0.518075D-03 -0.514064D-03 23(1) 10(1) -0.267967D-03 0.257356D-03 -0.197485D-03 23(1) 11(1) 0.165472D-02 -0.478101D-03 -0.214379D-03 23(1) 12(1) 0.861143D-02 -0.917555D-02 0.298784D-02 23(1) 13(1) 0.363767D-02 -0.149823D-02 -0.537170D-03 23(1) 14(1) 0.278556D-02 0.215553D-02 -0.139686D-02 23(1) 15(1) 0.973139D-03 0.347569D-02 -0.593591D-04 23(1) 16(1) -0.175575D-02 0.144109D-02 0.177156D-02 23(1) 17(1) -0.227941D-02 0.438611D-02 0.225667D-02 23(1) 18(1) -0.266603D-03 -0.578813D-03 -0.102904D-02 23(1) 19(1) -0.495750D-02 0.495045D-02 -0.536402D-02 23(1) 20(1) -0.735553D-02 0.825489D-03 0.170063D-02 23(1) 21(1) -0.111364D-01 -0.219431D-03 -0.252251D-02 23(1) 22(1) -0.229048D-03 0.335108D-02 -0.156334D-02 24(1) 1(1) -0.220245D-02 0.311151D-02 0.122484D-03 24(1) 2(1) 0.902530D-04 -0.647369D-04 0.462809D-03 24(1) 3(1) -0.278774D-03 -0.232812D-03 -0.493895D-03 24(1) 4(1) 0.592451D-03 -0.546782D-03 -0.716772D-03 24(1) 5(1) 0.161466D-02 0.920493D-03 -0.679281D-03 24(1) 6(1) 0.136232D-05 -0.280728D-03 -0.102544D-03 24(1) 7(1) 0.634863D-03 0.533310D-04 0.210934D-03 24(1) 8(1) 0.567560D-03 -0.380842D-03 -0.421138D-03 24(1) 9(1) -0.106574D-02 0.155848D-02 -0.500082D-03 24(1) 10(1) 0.309833D-02 -0.113466D-02 0.109002D-02 24(1) 11(1) -0.957863D-02 0.683356D-02 -0.284915D-02 24(1) 12(1) -0.755395D-03 -0.159547D-02 0.104073D-04 24(1) 13(1) 0.368454D-02 -0.115173D-02 -0.178609D-02 24(1) 14(1) -0.109601D-02 -0.556458D-03 0.912202D-03 24(1) 15(1) -0.416072D-02 -0.140488D-02 0.831361D-03 24(1) 16(1) 0.209157D-02 -0.225253D-01 -0.136196D-01 24(1) 17(1) -0.210141D-02 0.448895D-03 -0.210792D-04 24(1) 18(1) -0.116598D-01 0.152947D-01 0.102104D-01 24(1) 19(1) -0.838676D-03 0.625509D-03 0.173098D-02 24(1) 20(1) -0.133187D-01 -0.503776D-02 -0.649421D-02 24(1) 21(1) -0.603343D-02 0.591817D-02 -0.787078D-02 24(1) 22(1) -0.174471D-01 0.987442D-02 -0.228742D-01 24(1) 23(1) 0.473295D-02 -0.468254D-02 0.971627D-02 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3752.438 3570.975 43.53028086 39.97303967 2(1) 3109.374 2967.186 9.40808413 13.11205986 3(1) 3065.409 2961.810 36.18670101 21.10159431 4(1) 3052.873 2908.800 3.54290273 25.02242818 5(1) 2978.145 2838.967 54.85412583 39.10345185 6(1) 2657.405 2531.626 2.42478550 3.22370388 7(1) 1505.217 1464.321 1.75454890 1.54394158 8(1) 1459.580 1420.129 10.97206796 4.93900858 9(1) 1421.796 1392.244 57.36860495 56.78683560 10(1) 1373.731 1337.429 7.73370089 0.46785737 11(1) 1313.265 1283.494 16.39838358 13.65566311 12(1) 1221.366 1193.421 1.39206132 1.77416319 13(1) 1201.037 1175.462 25.85924021 21.36343815 14(1) 1090.063 1067.516 10.00294446 9.99186669 15(1) 1079.547 1045.616 95.16453784 66.78762901 16(1) 931.231 917.778 22.25541506 9.22435252 17(1) 892.425 875.668 2.37707682 1.32176512 18(1) 790.018 777.835 0.50026917 0.45608959 19(1) 636.668 625.703 7.78681638 4.72196551 20(1) 485.490 514.688 34.27152189 1.10862329 21(1) 446.903 366.635 93.85499688 113.42730315 22(1) 273.721 277.470 0.85345796 2.93421885 23(1) 246.079 191.636 13.06135183 14.74913215 24(1) 150.689 138.713 5.59274297 2.34561027 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7504.877 6956.187 2.25775597 2(2) 6218.748 5889.501 0.37343609 3(2) 6130.818 5852.679 0.07493037 4(2) 6105.745 5780.432 0.94319834 5(2) 5956.290 5587.277 0.33658000 6(2) 5314.810 4952.861 0.26937752 7(2) 3010.435 2929.052 9.63526742 8(2) 2919.161 2822.587 1.31355209 9(2) 2843.592 2756.075 1.98751303 10(2) 2747.462 2666.300 1.40352888 11(2) 2626.530 2559.978 0.09859869 12(2) 2442.732 2382.453 0.03882807 13(2) 2402.075 2347.328 0.03240653 14(2) 2180.127 2132.707 0.06270935 15(2) 2159.094 2082.552 1.01375532 16(2) 1862.462 1823.961 0.20010759 17(2) 1784.849 1753.188 0.06550257 18(2) 1580.037 1553.319 0.07637559 19(2) 1273.336 1238.819 0.97244135 20(2) 970.979 939.486 0.51698376 21(2) 893.807 784.226 7.01663781 22(2) 547.441 538.990 0.02403094 23(2) 492.157 335.909 3.06260495 24(2) 301.378 292.632 0.17521989 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6861.812 6538.888 0.00250336 3(1) 1(1) 6817.847 6508.247 0.02052899 3(1) 2(1) 6174.783 5859.968 0.18128294 4(1) 1(1) 6805.311 6500.998 0.01468828 4(1) 2(1) 6162.247 5829.134 0.47382069 4(1) 3(1) 6118.282 5787.252 0.36521601 5(1) 1(1) 6730.583 6421.379 0.03146717 5(1) 2(1) 6087.519 5817.437 0.03934935 5(1) 3(1) 6043.554 5781.539 0.20602575 5(1) 4(1) 6031.018 5777.699 0.02274717 6(1) 1(1) 6409.844 6102.160 0.00187146 6(1) 2(1) 5766.779 5497.609 0.02115925 6(1) 3(1) 5722.814 5470.240 0.00081250 6(1) 4(1) 5710.278 5461.981 0.00540650 6(1) 5(1) 5635.550 5384.765 0.00928478 7(1) 1(1) 5257.656 5035.134 0.03003788 7(1) 2(1) 4614.591 4431.065 0.00470690 7(1) 3(1) 4570.626 4402.028 0.31271123 7(1) 4(1) 4558.090 4397.863 0.30463654 7(1) 5(1) 4483.362 4293.748 0.46084827 7(1) 6(1) 4162.622 3995.881 0.00511813 8(1) 1(1) 5212.019 4991.366 0.02718526 8(1) 2(1) 4568.954 4367.325 0.40178033 8(1) 3(1) 4524.989 4359.124 0.04136244 8(1) 4(1) 4512.453 4352.108 0.09310614 8(1) 5(1) 4437.725 4273.960 0.01920679 8(1) 6(1) 4116.985 3951.108 0.00437215 8(1) 7(1) 2964.798 2883.222 2.36566159 9(1) 1(1) 5174.234 4954.554 0.84013172 9(1) 2(1) 4531.170 4352.582 0.08433813 9(1) 3(1) 4487.205 4323.070 0.01976391 9(1) 4(1) 4474.668 4316.268 0.04275001 9(1) 5(1) 4399.941 4256.809 0.04754179 9(1) 6(1) 4079.201 3917.604 0.00654374 9(1) 7(1) 2927.013 2845.785 2.73039215 9(1) 8(1) 2881.376 2804.757 0.02889208 10(1) 1(1) 5126.169 4904.420 0.90690275 10(1) 2(1) 4483.105 4306.711 0.05194276 10(1) 3(1) 4439.140 4278.349 0.03072159 10(1) 4(1) 4426.604 4270.562 0.02846151 10(1) 5(1) 4351.876 4200.725 0.05321400 10(1) 6(1) 4031.136 3872.108 0.00061320 10(1) 7(1) 2878.948 2802.468 0.26561322 10(1) 8(1) 2833.311 2759.641 0.02944544 10(1) 9(1) 2795.527 2712.926 1.54349103 11(1) 1(1) 5065.703 4853.584 0.19623488 11(1) 2(1) 4422.639 4246.920 0.06373646 11(1) 3(1) 4378.674 4223.032 0.00834907 11(1) 4(1) 4366.137 4217.762 0.03030408 11(1) 5(1) 4291.410 4138.612 0.16151328 11(1) 6(1) 3970.670 3816.027 0.03875748 11(1) 7(1) 2818.482 2747.712 0.24051795 11(1) 8(1) 2772.845 2703.304 0.13234761 11(1) 9(1) 2735.061 2667.071 0.02626437 11(1) 10(1) 2686.996 2623.024 0.09119650 12(1) 1(1) 4973.804 4764.068 0.03260439 12(1) 2(1) 4330.740 4155.898 0.06244364 12(1) 3(1) 4286.775 4130.201 0.02698409 12(1) 4(1) 4274.238 4120.936 0.05804816 12(1) 5(1) 4199.511 4044.819 0.15065821 12(1) 6(1) 3878.771 3723.961 0.05425090 12(1) 7(1) 2726.583 2656.120 0.04249584 12(1) 8(1) 2680.946 2610.614 0.02745198 12(1) 9(1) 2643.162 2577.084 0.06623166 12(1) 10(1) 2595.097 2530.976 0.02673292 12(1) 11(1) 2534.631 2470.592 0.01974894 13(1) 1(1) 4953.476 4739.726 0.86020972 13(1) 2(1) 4310.411 4141.541 0.05383766 13(1) 3(1) 4266.446 4112.742 0.07060304 13(1) 4(1) 4253.910 4105.489 0.09834036 13(1) 5(1) 4179.182 4026.388 0.02461972 13(1) 6(1) 3858.443 3706.742 0.03714838 13(1) 7(1) 2706.255 2638.540 0.02269243 13(1) 8(1) 2660.618 2593.704 0.03862811 13(1) 9(1) 2622.833 2551.348 0.08701830 13(1) 10(1) 2574.769 2510.917 0.23315497 13(1) 11(1) 2514.302 2455.358 0.15124966 13(1) 12(1) 2422.403 2365.283 0.00835319 14(1) 1(1) 4842.502 4638.289 0.11312849 14(1) 2(1) 4199.437 4033.078 0.21035778 14(1) 3(1) 4155.472 4005.999 0.07667054 14(1) 4(1) 4142.936 3997.467 0.13193372 14(1) 5(1) 4068.208 3917.302 0.21550843 14(1) 6(1) 3747.468 3594.583 0.04070651 14(1) 7(1) 2595.281 2526.005 0.03316341 14(1) 8(1) 2549.644 2483.734 0.07612371 14(1) 9(1) 2511.859 2451.823 0.02650510 14(1) 10(1) 2463.794 2408.502 0.07050737 14(1) 11(1) 2403.328 2350.681 0.01494051 14(1) 12(1) 2311.429 2258.414 0.05347993 14(1) 13(1) 2291.101 2241.677 0.00835452 15(1) 1(1) 4831.985 4618.100 0.00576949 15(1) 2(1) 4188.921 4013.868 0.02427195 15(1) 3(1) 4144.956 3986.558 0.09726821 15(1) 4(1) 4132.419 3978.251 0.04064332 15(1) 5(1) 4057.692 3905.216 0.37205065 15(1) 6(1) 3736.952 3578.581 0.01146076 15(1) 7(1) 2584.764 2508.880 0.07141091 15(1) 8(1) 2539.127 2465.772 0.01782978 15(1) 9(1) 2501.343 2425.468 0.43415534 15(1) 10(1) 2453.278 2380.340 0.08474801 15(1) 11(1) 2392.812 2329.310 0.06536909 15(1) 12(1) 2300.913 2235.560 0.09330622 15(1) 13(1) 2280.584 2217.196 0.04321710 15(1) 14(1) 2169.610 2111.801 0.10333055 16(1) 1(1) 4683.669 4483.775 0.13443884 16(1) 2(1) 4040.605 3880.619 0.01464860 16(1) 3(1) 3996.640 3849.681 0.02960497 16(1) 4(1) 3984.103 3842.411 0.05318215 16(1) 5(1) 3909.376 3768.325 0.09067725 16(1) 6(1) 3588.636 3445.480 0.00626863 16(1) 7(1) 2436.448 2373.601 0.07433512 16(1) 8(1) 2390.811 2333.033 0.06562126 16(1) 9(1) 2353.027 2298.053 0.05368885 16(1) 10(1) 2304.962 2253.096 0.05216454 16(1) 11(1) 2244.496 2195.168 0.29069290 16(1) 12(1) 2152.597 2105.241 0.00791069 16(1) 13(1) 2132.268 2088.191 0.10578110 16(1) 14(1) 2021.294 1982.173 0.03575126 16(1) 15(1) 2010.778 1957.128 0.22062803 17(1) 1(1) 4644.863 4447.780 0.02980083 17(1) 2(1) 4001.799 3844.596 0.02763229 17(1) 3(1) 3957.834 3816.612 0.01209270 17(1) 4(1) 3945.297 3808.399 0.02007609 17(1) 5(1) 3870.569 3729.109 0.11315746 17(1) 6(1) 3549.830 3402.982 0.08315459 17(1) 7(1) 2397.642 2338.967 0.02176715 17(1) 8(1) 2352.005 2296.967 0.05867182 17(1) 9(1) 2314.220 2262.948 0.04334232 17(1) 10(1) 2266.156 2217.408 0.02513617 17(1) 11(1) 2205.689 2160.936 0.00408079 17(1) 12(1) 2113.790 2070.146 0.00823051 17(1) 13(1) 2093.462 2052.557 0.02711990 17(1) 14(1) 1982.488 1942.093 0.00816969 17(1) 15(1) 1971.971 1922.191 0.49659045 17(1) 16(1) 1823.655 1790.363 0.03942649 18(1) 1(1) 4542.457 4349.450 0.01622944 18(1) 2(1) 3899.392 3742.185 0.08753548 18(1) 3(1) 3855.427 3715.203 0.04681341 18(1) 4(1) 3842.891 3706.787 0.04719465 18(1) 5(1) 3768.163 3631.905 0.03833354 18(1) 6(1) 3447.423 3304.603 0.03975748 18(1) 7(1) 2295.236 2240.925 0.00081648 18(1) 8(1) 2249.599 2192.722 0.21768072 18(1) 9(1) 2211.814 2162.054 0.03189417 18(1) 10(1) 2163.749 2117.870 0.01892348 18(1) 11(1) 2103.283 2062.544 0.01087516 18(1) 12(1) 2011.384 1970.563 0.02554740 18(1) 13(1) 1991.056 1952.059 0.00567147 18(1) 14(1) 1880.082 1841.890 0.01363453 18(1) 15(1) 1869.565 1822.217 0.20040199 18(1) 16(1) 1721.249 1687.491 0.00563990 18(1) 17(1) 1682.443 1653.745 0.00921121 19(1) 1(1) 4389.106 4193.140 0.00566648 19(1) 2(1) 3746.042 3590.537 0.03430652 19(1) 3(1) 3702.077 3560.404 0.04818021 19(1) 4(1) 3689.540 3552.755 0.00598365 19(1) 5(1) 3614.813 3476.450 0.03828331 19(1) 6(1) 3294.073 3153.527 0.06548553 19(1) 7(1) 2141.885 2085.111 0.01032194 19(1) 8(1) 2096.248 2041.890 0.10075015 19(1) 9(1) 2058.464 2008.132 0.01389412 19(1) 10(1) 2010.399 1963.137 0.00320337 19(1) 11(1) 1949.933 1908.441 0.14350144 19(1) 12(1) 1858.034 1812.591 0.01525264 19(1) 13(1) 1837.705 1797.226 0.05525370 19(1) 14(1) 1726.731 1687.364 0.07467168 19(1) 15(1) 1716.215 1668.232 0.00715815 19(1) 16(1) 1567.899 1536.026 0.05832822 19(1) 17(1) 1529.092 1500.530 0.07588444 19(1) 18(1) 1426.686 1396.919 0.49258404 20(1) 1(1) 4237.928 4047.314 0.05256007 20(1) 2(1) 3594.864 3437.421 0.12042954 20(1) 3(1) 3550.899 3409.249 0.04827609 20(1) 4(1) 3538.362 3401.217 0.05406267 20(1) 5(1) 3463.635 3326.489 0.06942365 20(1) 6(1) 3142.895 3002.462 0.02153621 20(1) 7(1) 1990.707 1934.489 0.01392749 20(1) 8(1) 1945.070 1890.483 0.09574014 20(1) 9(1) 1907.285 1855.890 0.07011230 20(1) 10(1) 1859.221 1812.487 0.05331647 20(1) 11(1) 1798.754 1756.412 0.03813665 20(1) 12(1) 1706.855 1663.860 0.04747149 20(1) 13(1) 1686.527 1647.232 0.00364038 20(1) 14(1) 1575.553 1537.543 0.03560303 20(1) 15(1) 1565.036 1514.894 0.03275191 20(1) 16(1) 1416.720 1383.628 0.93668944 20(1) 17(1) 1377.914 1350.329 0.19844539 20(1) 18(1) 1275.508 1248.113 0.02426208 20(1) 19(1) 1122.157 1091.902 0.07705168 21(1) 1(1) 4199.342 4000.918 1.54081457 21(1) 2(1) 3556.277 3375.859 0.00231785 21(1) 3(1) 3512.312 3345.940 0.04075296 21(1) 4(1) 3499.776 3338.342 0.00560037 21(1) 5(1) 3425.048 3269.460 0.03688189 21(1) 6(1) 3104.309 2940.995 0.05079810 21(1) 7(1) 1952.121 1873.739 0.02267292 21(1) 8(1) 1906.484 1830.307 0.00389440 21(1) 9(1) 1868.699 1794.340 0.10110629 21(1) 10(1) 1820.635 1754.176 0.30709358 21(1) 11(1) 1760.168 1696.897 0.01261562 21(1) 12(1) 1668.269 1604.200 0.14880149 21(1) 13(1) 1647.941 1591.381 0.65194185 21(1) 14(1) 1536.967 1479.147 1.00193853 21(1) 15(1) 1526.450 1455.996 0.34413748 21(1) 16(1) 1378.134 1326.729 2.02308115 21(1) 17(1) 1339.328 1287.963 0.17430281 21(1) 18(1) 1236.922 1186.978 0.02428714 21(1) 19(1) 1083.571 1031.739 20.25948885 21(1) 20(1) 932.393 861.209 5.29710329 22(1) 1(1) 4026.159 3841.732 0.03120150 22(1) 2(1) 3383.095 3237.236 0.05608331 22(1) 3(1) 3339.130 3208.752 0.12130491 22(1) 4(1) 3326.593 3200.901 0.09648779 22(1) 5(1) 3251.866 3124.059 0.14258411 22(1) 6(1) 2931.126 2801.433 0.01159314 22(1) 7(1) 1778.938 1734.748 0.01006312 22(1) 8(1) 1733.301 1690.205 0.01641883 22(1) 9(1) 1695.516 1655.763 0.04067543 22(1) 10(1) 1647.452 1611.143 0.07481862 22(1) 11(1) 1586.985 1554.970 0.11672974 22(1) 12(1) 1495.086 1464.463 0.00258674 22(1) 13(1) 1474.758 1444.342 0.11125390 22(1) 14(1) 1363.784 1336.567 0.50557524 22(1) 15(1) 1353.267 1316.127 0.04946310 22(1) 16(1) 1204.951 1185.572 8.04026164 22(1) 17(1) 1166.145 1147.257 0.03088598 22(1) 18(1) 1063.739 1047.206 0.22108965 22(1) 19(1) 910.388 889.871 1.63914838 22(1) 20(1) 759.210 741.719 0.03595954 22(1) 21(1) 720.624 677.999 0.42930403 23(1) 1(1) 3998.517 3768.360 0.19490298 23(1) 2(1) 3355.453 3159.695 0.06086533 23(1) 3(1) 3311.488 3130.625 0.00496519 23(1) 4(1) 3298.951 3122.801 0.01000773 23(1) 5(1) 3224.224 3047.502 0.05680177 23(1) 6(1) 2903.484 2714.342 0.08662542 23(1) 7(1) 1751.296 1655.315 0.01514975 23(1) 8(1) 1705.659 1610.465 0.03029637 23(1) 9(1) 1667.874 1575.955 0.09635217 23(1) 10(1) 1619.810 1532.956 0.00439497 23(1) 11(1) 1559.343 1475.414 0.07198106 23(1) 12(1) 1467.444 1385.370 3.75277796 23(1) 13(1) 1447.116 1366.737 0.34894731 23(1) 14(1) 1336.142 1254.886 0.29175644 23(1) 15(1) 1325.625 1237.910 0.26122983 23(1) 16(1) 1177.310 1104.962 0.14848083 23(1) 17(1) 1138.503 1073.956 0.51351301 23(1) 18(1) 1036.097 970.119 0.02301595 23(1) 19(1) 882.746 812.421 1.02431323 23(1) 20(1) 731.568 653.562 0.61044855 23(1) 21(1) 692.982 590.708 1.24768979 23(1) 22(1) 519.799 462.363 0.10277579 24(1) 1(1) 3903.128 3718.965 0.87611667 24(1) 2(1) 3260.063 3113.687 0.01142235 24(1) 3(1) 3216.098 3085.491 0.01877992 24(1) 4(1) 3203.562 3077.440 0.05799615 24(1) 5(1) 3128.834 3001.593 0.19034274 24(1) 6(1) 2808.094 2678.140 0.00387406 24(1) 7(1) 1655.906 1610.339 0.01174525 24(1) 8(1) 1610.269 1565.774 0.01634269 24(1) 9(1) 1572.485 1533.191 0.09471503 24(1) 10(1) 1524.420 1488.446 0.29106297 24(1) 11(1) 1463.954 1432.341 3.39965262 24(1) 12(1) 1372.055 1339.489 0.06759740 24(1) 13(1) 1351.727 1322.130 0.38737214 24(1) 14(1) 1240.752 1216.192 0.04614569 24(1) 15(1) 1230.236 1192.759 0.38585809 24(1) 16(1) 1081.920 1056.691 11.93156763 24(1) 17(1) 1043.114 1025.275 0.07667234 24(1) 18(1) 940.707 924.605 7.09927042 24(1) 19(1) 787.357 767.735 0.05086181 24(1) 20(1) 636.179 612.421 2.42924248 24(1) 21(1) 597.593 554.258 1.19714626 24(1) 22(1) 424.410 412.720 6.18326420 24(1) 23(1) 396.768 336.545 0.75610070 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3752.438 3570.975 46.27914193 44.65682206 2(1) 3109.374 2967.186 12.07078827 17.62923718 3(1) 3065.409 2961.810 47.09425867 28.42270778 4(1) 3052.873 2908.800 4.62975440 34.31807772 5(1) 2978.145 2838.967 73.48029146 54.94929027 6(1) 2657.405 2531.626 3.64018091 5.07999084 7(1) 1505.217 1464.321 4.65022163 4.20631710 8(1) 1459.580 1420.129 29.98940662 13.87456513 9(1) 1421.796 1392.244 160.96982490 162.71955232 10(1) 1373.731 1337.429 22.45913640 1.39556489 11(1) 1313.265 1283.494 49.81454222 42.44499152 12(1) 1221.366 1193.421 4.54694830 5.93072030 13(1) 1201.037 1175.462 85.89475013 72.50534481 14(1) 1090.063 1067.516 36.60863690 37.34046300 15(1) 1079.547 1045.616 351.67465198 254.81870640 16(1) 931.231 917.778 95.34232419 40.09642818 17(1) 892.425 875.668 10.62622795 6.02174323 18(1) 790.018 777.835 2.52623653 2.33921375 19(1) 636.668 625.703 48.79265423 30.10664135 20(1) 485.490 514.688 281.61830912 8.59305488 21(1) 446.903 366.635 837.82070423 1234.21739275 22(1) 273.721 277.470 12.43890289 42.18755139 23(1) 246.079 191.636 211.74908771 307.04061698 24(1) 150.689 138.713 148.06432560 67.46011477 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7504.877 6956.187 1.29483121 2(2) 6218.748 5889.501 0.25295613 3(2) 6130.818 5852.679 0.05107526 4(2) 6105.745 5780.432 0.65095370 5(2) 5956.290 5587.277 0.24032309 6(2) 5314.810 4952.861 0.21697644 7(2) 3010.435 2929.052 13.12333358 8(2) 2919.161 2822.587 1.85655309 9(2) 2843.592 2756.075 2.87691033 10(2) 2747.462 2666.300 2.10000217 11(2) 2626.530 2559.978 0.15365344 12(2) 2442.732 2382.453 0.06501730 13(2) 2402.075 2347.328 0.05507647 14(2) 2180.127 2132.707 0.11730282 15(2) 2159.094 2082.552 1.94197942 16(2) 1862.462 1823.961 0.43767862 17(2) 1784.849 1753.188 0.14905185 18(2) 1580.037 1553.319 0.19615592 19(2) 1273.336 1238.819 3.13157627 20(2) 970.979 939.486 2.19530039 21(2) 893.807 784.226 35.69400626 22(2) 547.441 538.990 0.17786775 23(2) 492.157 335.909 36.37283050 24(2) 301.378 292.632 2.38873957 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6861.812 6538.888 0.00152731 3(1) 1(1) 6817.847 6508.247 0.01258378 3(1) 2(1) 6174.783 5859.968 0.12341533 4(1) 1(1) 6805.311 6500.998 0.00901360 4(1) 2(1) 6162.247 5829.134 0.32427794 4(1) 3(1) 6118.282 5787.252 0.25175887 5(1) 1(1) 6730.583 6421.379 0.01954955 5(1) 2(1) 6087.519 5817.437 0.02698443 5(1) 3(1) 6043.554 5781.539 0.14216263 5(1) 4(1) 6031.018 5777.699 0.01570652 6(1) 1(1) 6409.844 6102.160 0.00122350 6(1) 2(1) 5766.779 5497.609 0.01535443 6(1) 3(1) 5722.814 5470.240 0.00059255 6(1) 4(1) 5710.278 5461.981 0.00394888 6(1) 5(1) 5635.550 5384.765 0.00687879 7(1) 1(1) 5257.656 5035.134 0.02379938 7(1) 2(1) 4614.591 4431.065 0.00423774 7(1) 3(1) 4570.626 4402.028 0.28339883 7(1) 4(1) 4558.090 4397.863 0.27634253 7(1) 5(1) 4483.362 4293.748 0.42818239 7(1) 6(1) 4162.622 3995.881 0.00510983 8(1) 1(1) 5212.019 4991.366 0.02172809 8(1) 2(1) 4568.954 4367.325 0.36701223 8(1) 3(1) 4524.989 4359.124 0.03785422 8(1) 4(1) 4512.453 4352.108 0.08534657 8(1) 5(1) 4437.725 4273.960 0.01792800 8(1) 6(1) 4116.985 3951.108 0.00441452 8(1) 7(1) 2964.798 2883.222 3.27327081 9(1) 1(1) 5174.234 4954.554 0.67647259 9(1) 2(1) 4531.170 4352.582 0.07730087 9(1) 3(1) 4487.205 4323.070 0.01823845 9(1) 4(1) 4474.668 4316.268 0.03951256 9(1) 5(1) 4399.941 4256.809 0.04455524 9(1) 6(1) 4079.201 3917.604 0.00666366 9(1) 7(1) 2927.013 2845.785 3.82763389 9(1) 8(1) 2881.376 2804.757 0.04109519 10(1) 1(1) 5126.169 4904.420 0.73770114 10(1) 2(1) 4483.105 4306.711 0.04811569 10(1) 3(1) 4439.140 4278.349 0.02864672 10(1) 4(1) 4426.604 4270.562 0.02658768 10(1) 5(1) 4351.876 4200.725 0.05053695 10(1) 6(1) 4031.136 3872.108 0.00063178 10(1) 7(1) 2878.948 2802.468 0.37810855 10(1) 8(1) 2833.311 2759.641 0.04256698 10(1) 9(1) 2795.527 2712.926 2.26972680 11(1) 1(1) 5065.703 4853.584 0.16129507 11(1) 2(1) 4422.639 4246.920 0.05987165 11(1) 3(1) 4378.674 4223.032 0.00788717 11(1) 4(1) 4366.137 4217.762 0.02866332 11(1) 5(1) 4291.410 4138.612 0.15569006 11(1) 6(1) 3970.670 3816.027 0.04051833 11(1) 7(1) 2818.482 2747.712 0.34920759 11(1) 8(1) 2772.845 2703.304 0.19531182 11(1) 9(1) 2735.061 2667.071 0.03928618 11(1) 10(1) 2686.996 2623.024 0.13870216 12(1) 1(1) 4973.804 4764.068 0.02730269 12(1) 2(1) 4330.740 4155.898 0.05994193 12(1) 3(1) 4286.775 4130.201 0.02606418 12(1) 4(1) 4274.238 4120.936 0.05619530 12(1) 5(1) 4199.511 4044.819 0.14859395 12(1) 6(1) 3878.771 3723.961 0.05811780 12(1) 7(1) 2726.583 2656.120 0.06382724 12(1) 8(1) 2680.946 2610.614 0.04195063 12(1) 9(1) 2643.162 2577.084 0.10252849 12(1) 10(1) 2595.097 2530.976 0.04213721 12(1) 11(1) 2534.631 2470.592 0.03188969 13(1) 1(1) 4953.476 4739.726 0.72403330 13(1) 2(1) 4310.411 4141.541 0.05185989 13(1) 3(1) 4266.446 4112.742 0.06848561 13(1) 4(1) 4253.910 4105.489 0.09555958 13(1) 5(1) 4179.182 4026.388 0.02439354 13(1) 6(1) 3858.443 3706.742 0.03998112 13(1) 7(1) 2706.255 2638.540 0.03431031 13(1) 8(1) 2660.618 2593.704 0.05941423 13(1) 9(1) 2622.833 2551.348 0.13606557 13(1) 10(1) 2574.769 2510.917 0.37044158 13(1) 11(1) 2514.302 2455.358 0.24574631 13(1) 12(1) 2422.403 2365.283 0.01408889 14(1) 1(1) 4842.502 4638.289 0.09730195 14(1) 2(1) 4199.437 4033.078 0.20807953 14(1) 3(1) 4155.472 4005.999 0.07635283 14(1) 4(1) 4142.936 3997.467 0.13166743 14(1) 5(1) 4068.208 3917.302 0.21947479 14(1) 6(1) 3747.468 3594.583 0.04517755 14(1) 7(1) 2595.281 2526.005 0.05237600 14(1) 8(1) 2549.644 2483.734 0.12227067 14(1) 9(1) 2511.859 2451.823 0.04312686 14(1) 10(1) 2463.794 2408.502 0.11678712 14(1) 11(1) 2403.328 2350.681 0.02535591 14(1) 12(1) 2311.429 2258.414 0.09447016 14(1) 13(1) 2291.101 2241.677 0.01486811 15(1) 1(1) 4831.985 4618.100 0.00498404 15(1) 2(1) 4188.921 4013.868 0.02412398 15(1) 3(1) 4144.956 3986.558 0.09733751 15(1) 4(1) 4132.419 3978.251 0.04075721 15(1) 5(1) 4057.692 3905.216 0.38007075 15(1) 6(1) 3736.952 3578.581 0.01277644 15(1) 7(1) 2584.764 2508.880 0.11355130 15(1) 8(1) 2539.127 2465.772 0.02884698 15(1) 9(1) 2501.343 2425.468 0.71409666 15(1) 10(1) 2453.278 2380.340 0.14203586 15(1) 11(1) 2392.812 2329.310 0.11195734 15(1) 12(1) 2300.913 2235.560 0.16650666 15(1) 13(1) 2280.584 2217.196 0.07776048 15(1) 14(1) 2169.610 2111.801 0.19520149 16(1) 1(1) 4683.669 4483.775 0.11961575 16(1) 2(1) 4040.605 3880.619 0.01505922 16(1) 3(1) 3996.640 3849.681 0.03067942 16(1) 4(1) 3984.103 3842.411 0.05521657 16(1) 5(1) 3909.376 3768.325 0.09599693 16(1) 6(1) 3588.636 3445.480 0.00725822 16(1) 7(1) 2436.448 2373.601 0.12493774 16(1) 8(1) 2390.811 2333.033 0.11220988 16(1) 9(1) 2353.027 2298.053 0.09320334 16(1) 10(1) 2304.962 2253.096 0.09236409 16(1) 11(1) 2244.496 2195.168 0.52829206 16(1) 12(1) 2152.597 2105.241 0.01499064 16(1) 13(1) 2132.268 2088.191 0.20209017 16(1) 14(1) 2021.294 1982.173 0.07195439 16(1) 15(1) 2010.778 1957.128 0.44972692 17(1) 1(1) 4644.863 4447.780 0.02672960 17(1) 2(1) 4001.799 3844.596 0.02867302 17(1) 3(1) 3957.834 3816.612 0.01264017 17(1) 4(1) 3945.297 3808.399 0.02103023 17(1) 5(1) 3870.569 3729.109 0.12105577 17(1) 6(1) 3549.830 3402.982 0.09748413 17(1) 7(1) 2397.642 2338.967 0.03712657 17(1) 8(1) 2352.005 2296.967 0.10190189 17(1) 9(1) 2314.220 2262.948 0.07640907 17(1) 10(1) 2266.156 2217.408 0.04522316 17(1) 11(1) 2205.689 2160.936 0.00753372 17(1) 12(1) 2113.790 2070.146 0.01586110 17(1) 13(1) 2093.462 2052.557 0.05271088 17(1) 14(1) 1982.488 1942.093 0.01678196 17(1) 15(1) 1971.971 1922.191 1.03064518 17(1) 16(1) 1823.655 1790.363 0.08785257 18(1) 1(1) 4542.457 4349.450 0.01488595 18(1) 2(1) 3899.392 3742.185 0.09331819 18(1) 3(1) 3855.427 3715.203 0.05026841 18(1) 4(1) 3842.891 3706.787 0.05079284 18(1) 5(1) 3768.163 3631.905 0.04210677 18(1) 6(1) 3447.423 3304.603 0.04799621 18(1) 7(1) 2295.236 2240.925 0.00145354 18(1) 8(1) 2249.599 2192.722 0.39604427 18(1) 9(1) 2211.814 2162.054 0.05885076 18(1) 10(1) 2163.749 2117.870 0.03564585 18(1) 11(1) 2103.283 2062.544 0.02103486 18(1) 12(1) 2011.384 1970.563 0.05172063 18(1) 13(1) 1991.056 1952.059 0.01159071 18(1) 14(1) 1880.082 1841.890 0.02953140 18(1) 15(1) 1869.565 1822.217 0.43874220 18(1) 16(1) 1721.249 1687.491 0.01333330 18(1) 17(1) 1682.443 1653.745 0.02222057 19(1) 1(1) 4389.106 4193.140 0.00539115 19(1) 2(1) 3746.042 3590.537 0.03811753 19(1) 3(1) 3702.077 3560.404 0.05398547 19(1) 4(1) 3689.540 3552.755 0.00671906 19(1) 5(1) 3614.813 3476.450 0.04393199 19(1) 6(1) 3294.073 3153.527 0.08284308 19(1) 7(1) 2141.885 2085.111 0.01974874 19(1) 8(1) 2096.248 2041.890 0.19684335 19(1) 9(1) 2058.464 2008.132 0.02760237 19(1) 10(1) 2010.399 1963.137 0.00650974 19(1) 11(1) 1949.933 1908.441 0.29997495 19(1) 12(1) 1858.034 1812.591 0.03357009 19(1) 13(1) 1837.705 1797.226 0.12264962 19(1) 14(1) 1726.731 1687.364 0.17654470 19(1) 15(1) 1716.215 1668.232 0.01711796 19(1) 16(1) 1567.899 1536.026 0.15149125 19(1) 17(1) 1529.092 1500.530 0.20175096 19(1) 18(1) 1426.686 1396.919 1.40674912 20(1) 1(1) 4237.928 4047.314 0.05180795 20(1) 2(1) 3594.864 3437.421 0.13976798 20(1) 3(1) 3550.899 3409.249 0.05649120 20(1) 4(1) 3538.362 3401.217 0.06341187 20(1) 5(1) 3463.635 3326.489 0.08325853 20(1) 6(1) 3142.895 3002.462 0.02861536 20(1) 7(1) 1990.707 1934.489 0.02872194 20(1) 8(1) 1945.070 1890.483 0.20203596 20(1) 9(1) 1907.285 1855.890 0.15071251 20(1) 10(1) 1859.221 1812.487 0.11735294 20(1) 11(1) 1798.754 1756.412 0.08662107 20(1) 12(1) 1706.855 1663.860 0.11382128 20(1) 13(1) 1686.527 1647.232 0.00881655 20(1) 14(1) 1575.553 1537.543 0.09237770 20(1) 15(1) 1565.036 1514.894 0.08625053 20(1) 16(1) 1416.720 1383.628 2.70074492 20(1) 17(1) 1377.914 1350.329 0.58628494 20(1) 18(1) 1275.508 1248.113 0.07754994 20(1) 19(1) 1122.157 1091.902 0.28151770 21(1) 1(1) 4199.342 4000.918 1.53637806 21(1) 2(1) 3556.277 3375.859 0.00273910 21(1) 3(1) 3512.312 3345.940 0.04859016 21(1) 4(1) 3499.776 3338.342 0.00669257 21(1) 5(1) 3425.048 3269.460 0.04500333 21(1) 6(1) 3104.309 2940.995 0.06890656 21(1) 7(1) 1952.121 1873.739 0.04827317 21(1) 8(1) 1906.484 1830.307 0.00848836 21(1) 9(1) 1868.699 1794.340 0.22479203 21(1) 10(1) 1820.635 1754.176 0.69840130 21(1) 11(1) 1760.168 1696.897 0.02965928 21(1) 12(1) 1668.269 1604.200 0.37004651 21(1) 13(1) 1647.941 1591.381 1.63433877 21(1) 14(1) 1536.967 1479.147 2.70232169 21(1) 15(1) 1526.450 1455.996 0.94292938 21(1) 16(1) 1378.134 1326.729 6.08329123 21(1) 17(1) 1339.328 1287.963 0.53989387 21(1) 18(1) 1236.922 1186.978 0.08162838 21(1) 19(1) 1083.571 1031.739 78.33682623 21(1) 20(1) 932.393 861.209 24.53790197 22(1) 1(1) 4026.159 3841.732 0.03240080 22(1) 2(1) 3383.095 3237.236 0.06911410 22(1) 3(1) 3339.130 3208.752 0.15081678 22(1) 4(1) 3326.593 3200.901 0.12025622 22(1) 5(1) 3251.866 3124.059 0.18207876 22(1) 6(1) 2931.126 2801.433 0.01650928 22(1) 7(1) 1778.938 1734.748 0.02314216 22(1) 8(1) 1733.301 1690.205 0.03875343 22(1) 9(1) 1695.516 1655.763 0.09800347 22(1) 10(1) 1647.452 1611.143 0.18526058 22(1) 11(1) 1586.985 1554.970 0.29947941 22(1) 12(1) 1495.086 1464.463 0.00704663 22(1) 13(1) 1474.758 1444.342 0.30729288 22(1) 14(1) 1363.784 1336.567 1.50904592 22(1) 15(1) 1353.267 1316.127 0.14993089 22(1) 16(1) 1204.951 1185.572 27.05513226 22(1) 17(1) 1166.145 1147.257 0.10740096 22(1) 18(1) 1063.739 1047.206 0.84225542 22(1) 19(1) 910.388 889.871 7.34850161 22(1) 20(1) 759.210 741.719 0.19341146 22(1) 21(1) 720.624 677.999 2.52605646 23(1) 1(1) 3998.517 3768.360 0.20633530 23(1) 2(1) 3355.453 3159.695 0.07684794 23(1) 3(1) 3311.488 3130.625 0.00632721 23(1) 4(1) 3298.951 3122.801 0.01278495 23(1) 5(1) 3224.224 3047.502 0.07435758 23(1) 6(1) 2903.484 2714.342 0.12731753 23(1) 7(1) 1751.296 1655.315 0.03651171 23(1) 8(1) 1705.659 1610.465 0.07504928 23(1) 9(1) 1667.874 1575.955 0.24390755 23(1) 10(1) 1619.810 1532.956 0.01143756 23(1) 11(1) 1559.343 1475.414 0.19463095 23(1) 12(1) 1467.444 1385.370 10.80673516 23(1) 13(1) 1447.116 1366.737 1.01855026 23(1) 14(1) 1336.142 1254.886 0.92752053 23(1) 15(1) 1325.625 1237.910 0.84186215 23(1) 16(1) 1177.310 1104.962 0.53608084 23(1) 17(1) 1138.503 1073.956 1.90753455 23(1) 18(1) 1036.097 970.119 0.09464799 23(1) 19(1) 882.746 812.421 5.02989578 23(1) 20(1) 731.568 653.562 3.72623200 23(1) 21(1) 692.982 590.708 8.42638700 23(1) 22(1) 519.799 462.363 0.88677935 24(1) 1(1) 3903.128 3718.965 0.93982561 24(1) 2(1) 3260.063 3113.687 0.01463483 24(1) 3(1) 3216.098 3085.491 0.02428157 24(1) 4(1) 3203.562 3077.440 0.07518254 24(1) 5(1) 3128.834 3001.593 0.25298329 24(1) 6(1) 2808.094 2678.140 0.00577086 24(1) 7(1) 1655.906 1610.339 0.02909727 24(1) 8(1) 1610.269 1565.774 0.04163915 24(1) 9(1) 1572.485 1533.191 0.24645075 24(1) 10(1) 1524.420 1488.446 0.78011961 24(1) 11(1) 1463.954 1432.341 9.46881372 24(1) 12(1) 1372.055 1339.489 0.20132530 24(1) 13(1) 1351.727 1322.130 1.16885735 24(1) 14(1) 1240.752 1216.192 0.15136881 24(1) 15(1) 1230.236 1192.759 1.29057175 24(1) 16(1) 1081.920 1056.691 45.04607722 24(1) 17(1) 1043.114 1025.275 0.29833617 24(1) 18(1) 940.707 924.605 30.63126602 24(1) 19(1) 787.357 767.735 0.26429426 24(1) 20(1) 636.179 612.421 15.82442708 24(1) 21(1) 597.593 554.258 8.61673523 24(1) 22(1) 424.410 412.720 59.76813147 24(1) 23(1) 396.768 336.545 8.96280697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000129 RMS 0.000000038 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00330 0.00398 0.01045 0.04095 0.04510 Eigenvalues --- 0.04906 0.05977 0.08793 0.10024 0.11001 Eigenvalues --- 0.13378 0.15778 0.17165 0.21120 0.21998 Eigenvalues --- 0.24382 0.26130 0.29691 0.31110 0.32888 Eigenvalues --- 0.33553 0.34044 0.38061 0.50940 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87846 0.00000 0.00000 0.00000 0.00000 2.87846 R2 2.67530 0.00000 0.00000 0.00000 0.00000 2.67530 R3 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 R4 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R5 3.48309 -0.00000 0.00000 -0.00000 -0.00000 3.48309 R6 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 R7 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R8 2.54196 -0.00000 0.00000 -0.00000 -0.00000 2.54196 R9 1.82869 -0.00000 0.00000 -0.00000 -0.00000 1.82869 A1 1.97040 0.00000 0.00000 0.00000 0.00000 1.97040 A2 1.91728 -0.00000 0.00000 0.00000 0.00000 1.91728 A3 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A4 1.93675 -0.00000 0.00000 -0.00000 -0.00000 1.93675 A5 1.85312 -0.00000 0.00000 -0.00000 -0.00000 1.85312 A6 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A7 1.97349 -0.00000 0.00000 -0.00000 -0.00000 1.97349 A8 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A9 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A10 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A11 1.82073 -0.00000 0.00000 -0.00000 -0.00000 1.82072 A12 1.89046 -0.00000 0.00000 -0.00000 -0.00000 1.89046 A13 1.68969 -0.00000 0.00000 -0.00000 -0.00000 1.68969 A14 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87309 D1 1.02559 -0.00000 0.00000 -0.00000 -0.00000 1.02559 D2 -3.10227 0.00000 0.00000 -0.00000 -0.00000 -3.10227 D3 -1.00493 0.00000 0.00000 -0.00000 -0.00000 -1.00493 D4 -1.14620 -0.00000 0.00000 -0.00000 -0.00000 -1.14620 D5 1.00912 0.00000 0.00000 -0.00000 -0.00000 1.00912 D6 3.10646 0.00000 0.00000 -0.00000 -0.00000 3.10646 D7 3.08198 -0.00000 0.00000 -0.00000 -0.00000 3.08198 D8 -1.04589 0.00000 0.00000 -0.00000 -0.00000 -1.04589 D9 1.05145 0.00000 0.00000 -0.00000 -0.00000 1.05145 D10 -0.91195 -0.00000 0.00000 0.00000 0.00000 -0.91195 D11 1.24916 0.00000 0.00000 0.00000 0.00000 1.24916 D12 -2.99849 -0.00000 0.00000 0.00000 0.00000 -2.99849 D13 1.18919 0.00000 0.00000 0.00000 0.00000 1.18919 D14 -0.98397 -0.00000 0.00000 0.00000 0.00000 -0.98397 D15 -3.00304 0.00000 0.00000 0.00000 0.00000 -3.00304 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.661729D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5232 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4157 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8432 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,6) 1.091 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3451 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9677 -DE/DX = 0.0 ! ! A1 A(2,1,7) 112.8956 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.8523 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.1445 -DE/DX = 0.0 ! ! A4 A(7,1,9) 110.9674 -DE/DX = 0.0 ! ! A5 A(7,1,10) 106.176 -DE/DX = 0.0 ! ! A6 A(9,1,10) 107.5932 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.0726 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.2191 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.2503 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.3539 -DE/DX = 0.0 ! ! A11 A(3,2,6) 104.3199 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.3154 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.8123 -DE/DX = 0.0 ! ! A14 A(1,7,8) 107.3204 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 58.7622 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -177.7472 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) -57.5783 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -65.6725 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 57.8182 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 177.987 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 176.5844 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -59.925 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) 60.2439 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -52.251 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 71.5715 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -171.8008 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 68.1354 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) -56.3774 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -172.0617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.783678D+00 0.199191D+01 0.664430D+01 x -0.260098D+00 -0.661103D+00 -0.220520D+01 y 0.602005D+00 0.153014D+01 0.510401D+01 z 0.429057D+00 0.109055D+01 0.363770D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.511969D+02 0.758659D+01 0.844122D+01 aniso 0.129906D+02 0.192501D+01 0.214186D+01 xx 0.585606D+02 0.867779D+01 0.965534D+01 yx 0.293129D+01 0.434373D+00 0.483305D+00 yy 0.499870D+02 0.740731D+01 0.824174D+01 zx -0.835411D+00 -0.123795D+00 -0.137741D+00 zy -0.427194D+00 -0.633036D-01 -0.704347D-01 zz 0.450430D+02 0.667469D+01 0.742659D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00006213 -0.00008873 -0.00003358 6 -2.55769921 1.00808701 0.85297727 16 -5.16877485 -1.22080102 0.26454892 1 -4.45496261 -2.97564267 1.95941087 1 -2.53071559 1.51653749 2.84985885 1 -3.06310361 2.68442111 -0.23564032 8 0.06827944 -0.59166130 -2.60821438 1 -1.35060464 -1.69218188 -2.95421845 1 0.52770172 -1.64646895 1.14921268 1 1.43536312 1.45525100 0.29777876 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.783678D+00 0.199191D+01 0.664430D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.783678D+00 0.199191D+01 0.664430D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.511969D+02 0.758659D+01 0.844122D+01 aniso 0.129906D+02 0.192501D+01 0.214186D+01 xx 0.571742D+02 0.847235D+01 0.942676D+01 yx 0.485319D+01 0.719169D+00 0.800183D+00 yy 0.485173D+02 0.718953D+01 0.799943D+01 zx -0.209041D+01 -0.309767D+00 -0.344662D+00 zy 0.119861D+01 0.177616D+00 0.197624D+00 zz 0.478990D+02 0.709791D+01 0.789749D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1S1\ESSELMAN\10-Ja n-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\2-mercaptoethanol C1 H-bond\\0,1\C,-0.0000323772,-0.000 0481186,0.0000154287\C,-1.3190532938,0.4537839484,-0.6118763038\S,-2.6 933975299,-0.7427682227,-0.3348917579\H,-2.793215561,-0.5660834988,0.9 948594709\H,-1.6121759453,1.434335203,-0.2352869092\H,-1.2301206253,0. 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NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 6 hours 33 minutes 39.2 seconds. Elapsed time: 0 days 0 hours 25 minutes 32.7 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 10 07:33:53 2025. -----Kestrel cluster job statistics----- Time info: real 26m4.653s user 397m28.025s sys 1m38.968s Disk space usage: 272K /scratch/13275