Primary working directories : /tmp/samir Secondary working directories : /tmp/samir Wavefunction directory : /home/samir/wfu/ Main file repository : /tmp/samir/ ARCHNAME : Linux/x86_64 FC : /opt/intel/compilerpro-12.0.2.137/bin/intel64/ifort FCVERSION : 12.0.2 BLASLIB : id : samstohme Nodes nprocs samslaptop 1 Using customized tuning parameters: mindgm=4; mindgv=4; mindgc=1; mindgr=1; noblas=0; mincuda=1000; minvec=7 default implementation of scratch files=df ***,Input file generated by gabedit; Memory,2000000000; Gprint,basis; ! Print basis information Gprint,orbital; ! Print orbitals in SCF and MCSCF !geomtyp=xyz geometry={ANGSTROM; 2 ! number of atoms GeomXYZ Na,0.0,0.0,0.0 Yb,0.0,0.0,4.027 } basis={ ! 6-31G(3df,3pd) EMSL Basis Set Exchange Library 3/30/14 6:43 AM ! Elements References ! -------- ---------- ! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, ! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. ! Pople, J. Chem. Phys. 62, 2921 (1975). ! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, ! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) ! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. ! 109, 1223 (1998) ! Note: He and Ne are unpublished basis sets taken from the Gaussian ! program ! ! Elements References ! -------- ---------- ! H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) ! ! ! SODIUM (16s,10p,3d,1f) -> [4s,3p,3d,1f] ! SODIUM (3d,1f) s, NA , 9993.2000000, 1499.8900000, 341.9510000, 94.6797000, 29.7345000, 10.0063000, 150.9630000, 35.5878000, 11.1683000, 3.9020100, 1.3817700, 0.4663820, 0.4979660, 0.0843530, 0.0666350, 0.0259544 c, 1.6, 0.0019377, 0.0148070, 0.0727060, 0.2526290, 0.4932420, 0.3131690 c, 7.12, -0.0035421, -0.0439590, -0.1097521, 0.1873980, 0.6466990, 0.3060580 c, 13.15, -0.2485030, -0.1317040, 1.2335200 c, 16.16, 1.0000000 p, NA , 150.9630000, 35.5878000, 11.1683000, 3.9020100, 1.3817700, 0.4663820, 0.4979660, 0.0843530, 0.0666350, 0.0259544 c, 1.6, 0.0050017, 0.0355110, 0.1428250, 0.3386200, 0.4515790, 0.2732710 c, 7.9, -0.0230230, 0.9503590, 0.0598580 c, 10.10, 1.0000000 d, NA , 0.7000, 0.1750, 0.04375 c, 1.1, 1 c, 2.2, 1 c, 3.3, 1 f, NA , 0.15000 c, 1.1, 1 ECP,Yb,ECP60MDF s,Yb,ECP60MDF;c p,Yb,ECP60MWB;c d,Yb,ECP60MWB;c f,Yb,ECP28MWB_ANO;c } hf; wf,21,1,1; orbprint,2000; multi;orbital,ignore_error=1 occ,12,5,5,1; closed,4,2,2,0; wf,21,1,1;state,7; wf,21,2,1;state,4; wf,21,3,1;state,4; wf,21,4,1;state,3; wf,21,1,3;state,4; wf,21,2,3;state,4; wf,21,3,3;state,4; wf,21,4,3;state,3; NatOrb; Orbital,7100.2; r0 = 4.02 step = 0.02 do i=1,1 r = r0 + (i-1)*step dist(i) = r !geomtyp=xyz geometry={ANGSTROM; 2 ! number of atoms GeomXYZ Na,0.0,0.0,0.0 Yb,0.0,0.0,r } multi;orbital,ignore_error=1 occ,12,5,5,1; closed,4,2,2,0; wf,21,1,1;state,7; wf,21,2,1;state,4; wf,21,3,1;state,4; wf,21,4,1;state,3; wf,21,1,3;state,4; wf,21,2,3;state,4; wf,21,3,3;state,4; wf,21,4,3;state,3; TRAN2,LXX,LYY,LZZ; ! Doublet States D_Lz_1_1(i)= sqrt(abs(LZLZ(1))) D_Lz_1_2(i)= sqrt(abs(LZLZ(2))) D_Lz_1_3(i)= sqrt(abs(LZLZ(3))) D_Lz_1_4(i)= sqrt(abs(LZLZ(4))) D_Lz_1_5(i)= sqrt(abs(LZLZ(5))) D_Lz_1_6(i)= sqrt(abs(LZLZ(6))) D_Lz_1_7(i)= sqrt(abs(LZLZ(7))) D_Lz_2_1(i)= sqrt(abs(LZLZ(8))) D_Lz_2_2(i)= sqrt(abs(LZLZ(9))) D_Lz_2_3(i)= sqrt(abs(LZLZ(10))) D_Lz_2_4(i)= sqrt(abs(LZLZ(11))) D_Lz_3_1(i)= sqrt(abs(LZLZ(12))) D_Lz_3_2(i)= sqrt(abs(LZLZ(13))) D_Lz_3_3(i)= sqrt(abs(LZLZ(14))) D_Lz_3_4(i)= sqrt(abs(LZLZ(15))) D_Lz_4_1(i)= sqrt(abs(LZLZ(16))) D_Lz_4_2(i)= sqrt(abs(LZLZ(17))) D_Lz_4_3(i)= sqrt(abs(LZLZ(18))) ! Quartet states Q_Lz_1_1(i)= sqrt(abs(LZLZ(19))) Q_Lz_1_2(i)= sqrt(abs(LZLZ(20))) Q_Lz_1_3(i)= sqrt(abs(LZLZ(21))) Q_Lz_1_4(i)= sqrt(abs(LZLZ(22))) Q_Lz_2_1(i)= sqrt(abs(LZLZ(23))) Q_Lz_2_2(i)= sqrt(abs(LZLZ(24))) Q_Lz_2_3(i)= sqrt(abs(LZLZ(25))) Q_Lz_2_4(i)= sqrt(abs(LZLZ(26))) Q_Lz_3_1(i)= sqrt(abs(LZLZ(27))) Q_Lz_3_2(i)= sqrt(abs(LZLZ(28))) Q_Lz_3_3(i)= sqrt(abs(LZLZ(29))) Q_Lz_3_4(i)= sqrt(abs(LZLZ(30))) Q_Lz_4_1(i)= sqrt(abs(LZLZ(31))) Q_Lz_4_2(i)= sqrt(abs(LZLZ(32))) Q_Lz_4_3(i)= sqrt(abs(LZLZ(33))) {mrcc,method=ccsdt,eom_nstates=1 Maxit,50,500; occ,12,5,5,1; core,4,2,2,0; wf,21,1,1;} !state,1,3; e(i)= energy table,dist,D_Lz_1_1,e DIGITS,,8 enddo !================================================== table,dist,D_Lz_1_1,e DIGITS,,8 put,molden,MRCC_State1.molden Variables initialized (660), CPU time= 0.01 sec Commands initialized (462), CPU time= 0.03 sec, 486 directives. Default parameters read. Elapsed time= 0.13 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2010.1 linked 15 Sep 2011 09:40:53 ********************************************************************************************************************************** LABEL * Input file generated by gabedit; Linux-2.6.32-279.14.1.el6.x86_64/samslaptop(x86_64) 64 bit serial version DATE: 12-Jun-15 TIME: 18:08:18 ********************************************************************************************************************************** SHA1: c82fc9886d3ef081defdb91dc08d0bb97a8ad3e0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2000000000 words, buffer space 230000 words SETTING BASIS = USERDEF Recomputing integrals since basis changed Using spherical harmonics Library entry Yb ECP ECP60MDF selected for group 2 Library entry YB S ECP60MDF selected for orbital group 2 Library entry YB P ECP60MWB selected for orbital group 2 Library entry YB D ECP60MWB selected for orbital group 2 Library entry YB F ECP28MWB_ANO selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 11.00 0.000000000 0.000000000 0.000000000 2 YB 10.00 0.000000000 0.000000000 7.609927131 Bond lengths in Bohr (Angstrom) 1-2 7.609927131 ( 4.027000000) YB CORE POTENTIAL g POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - g POTENTIAL POWERS 2 2 2 2 EXPONENTIALS 9.043610 4.518599 1.499985 0.4943862 COEFFICIENTS 592.0684 -37.94069 1.9534980E-02 -2.3856037E-02 p - g POTENTIAL POWERS 2 2 2 2 EXPONENTIALS 7.564260 3.811792 1.199008 0.3986555 COEFFICIENTS 334.8455 -13.86382 6.6082454E-02 -4.0080801E-02 d - g POTENTIAL POWERS 2 2 2 2 EXPONENTIALS 4.739704 2.382664 1.100005 0.2974499 COEFFICIENTS 90.54008 -6.633788 6.0046297E-03 -1.3732009E-02 f - g POTENTIAL POWERS 2 EXPONENTIALS 0.2456369 COEFFICIENTS 1.442731 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A1 1 1s 9993.200000 0.001938 1499.890000 0.014807 341.951000 0.072706 94.679700 0.252629 29.734500 0.493242 10.006300 0.313169 2.1 A1 1 1s 150.963000 -0.003542 35.587800 -0.043959 11.168300 -0.109752 3.902010 0.187398 1.381770 0.646699 0.466382 0.306058 3.1 A1 1 1s 0.497966 -0.248503 0.084353 -0.131704 0.066635 1.233520 4.1 A1 1 1s 0.025954 1.000000 5.1 A1 1 2pz 150.963000 0.005002 35.587800 0.035511 11.168300 0.142825 3.902010 0.338620 1.381770 0.451579 0.466382 0.273271 6.1 A1 1 2pz 0.497966 -0.023023 0.084353 0.950359 0.066635 0.059858 7.1 A1 1 2pz 0.025954 1.000000 8.1 A1 1 3d0 0.700000 1.000000 9.1 A1 1 3d2+ 0.700000 1.000000 10.1 A1 1 3d0 0.175000 1.000000 11.1 A1 1 3d2+ 0.175000 1.000000 12.1 A1 1 3d0 0.043750 1.000000 13.1 A1 1 3d2+ 0.043750 1.000000 14.1 A1 1 4f0 0.150000 1.000000 15.1 A1 1 4f2+ 0.150000 1.000000 16.1 A1 2 1s 12.222735 1.000000 17.1 A1 2 1s 8.147737 1.000000 18.1 A1 2 1s 5.078666 1.000000 19.1 A1 2 1s 0.734744 1.000000 20.1 A1 2 1s 0.319998 1.000000 21.1 A1 2 1s 0.070091 1.000000 22.1 A1 2 1s 0.027363 1.000000 23.1 A1 2 2pz 5.706376 1.193125 5.021693 -1.580640 0.913209 1.167384 24.1 A1 2 2pz 0.392740 1.000000 25.1 A1 2 2pz 0.148453 1.000000 26.1 A1 2 2pz 0.036586 1.000000 27.1 A1 2 3d0 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 28.1 A1 2 3d2+ 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 29.1 A1 2 3d0 0.127548 1.000000 30.1 A1 2 3d2+ 0.127548 1.000000 31.1 A1 2 3d0 0.038334 1.000000 32.1 A1 2 3d2+ 0.038334 1.000000 33.1 A1 2 4f0 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 34.1 A1 2 4f2+ 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 35.1 A1 2 4f0 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 36.1 A1 2 4f2+ 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 37.1 A1 2 4f0 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 38.1 A1 2 4f2+ 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 39.1 A1 2 4f0 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 40.1 A1 2 4f2+ 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 1.2 B1 1 2px 150.963000 0.005002 35.587800 0.035511 11.168300 0.142825 3.902010 0.338620 1.381770 0.451579 0.466382 0.273271 2.2 B1 1 2px 0.497966 -0.023023 0.084353 0.950359 0.066635 0.059858 3.2 B1 1 2px 0.025954 1.000000 4.2 B1 1 3d1+ 0.700000 1.000000 5.2 B1 1 3d1+ 0.175000 1.000000 6.2 B1 1 3d1+ 0.043750 1.000000 7.2 B1 1 4f1+ 0.150000 1.000000 8.2 B1 1 4f3+ 0.150000 1.000000 9.2 B1 2 2px 5.706376 1.193125 5.021693 -1.580640 0.913209 1.167384 10.2 B1 2 2px 0.392740 1.000000 11.2 B1 2 2px 0.148453 1.000000 12.2 B1 2 2px 0.036586 1.000000 13.2 B1 2 3d1+ 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 14.2 B1 2 3d1+ 0.127548 1.000000 15.2 B1 2 3d1+ 0.038334 1.000000 16.2 B1 2 4f1+ 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 17.2 B1 2 4f3+ 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 18.2 B1 2 4f1+ 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 19.2 B1 2 4f3+ 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 20.2 B1 2 4f1+ 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 21.2 B1 2 4f3+ 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 22.2 B1 2 4f1+ 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 23.2 B1 2 4f3+ 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 1.3 B2 1 2py 150.963000 0.005002 35.587800 0.035511 11.168300 0.142825 3.902010 0.338620 1.381770 0.451579 0.466382 0.273271 2.3 B2 1 2py 0.497966 -0.023023 0.084353 0.950359 0.066635 0.059858 3.3 B2 1 2py 0.025954 1.000000 4.3 B2 1 3d1- 0.700000 1.000000 5.3 B2 1 3d1- 0.175000 1.000000 6.3 B2 1 3d1- 0.043750 1.000000 7.3 B2 1 4f1- 0.150000 1.000000 8.3 B2 1 4f3- 0.150000 1.000000 9.3 B2 2 2py 5.706376 1.193125 5.021693 -1.580640 0.913209 1.167384 10.3 B2 2 2py 0.392740 1.000000 11.3 B2 2 2py 0.148453 1.000000 12.3 B2 2 2py 0.036586 1.000000 13.3 B2 2 3d1- 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 14.3 B2 2 3d1- 0.127548 1.000000 15.3 B2 2 3d1- 0.038334 1.000000 16.3 B2 2 4f1- 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 17.3 B2 2 4f3- 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 18.3 B2 2 4f1- 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 19.3 B2 2 4f3- 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 20.3 B2 2 4f1- 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 21.3 B2 2 4f3- 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 22.3 B2 2 4f1- 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 23.3 B2 2 4f3- 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 1.4 A2 1 3d2- 0.700000 1.000000 2.4 A2 1 3d2- 0.175000 1.000000 3.4 A2 1 3d2- 0.043750 1.000000 4.4 A2 1 4f2- 0.150000 1.000000 5.4 A2 2 3d2- 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 6.4 A2 2 3d2- 0.127548 1.000000 7.4 A2 2 3d2- 0.038334 1.000000 8.4 A2 2 4f2- 142.029300 0.005957 -0.006919 0.007761 0.009217 9.4 A2 51.086200 0.053180 -0.061411 0.069674 0.092048 10.4 A2 22.874100 0.178076 -0.209551 0.242106 0.306778 11.4 A2 10.502500 0.300600 -0.317706 0.304367 0.323257 4.787200 0.350342 -0.176046 -0.159669 -0.845264 2.108800 0.297764 0.267158 -0.662576 -0.001500 0.860900 0.188153 0.500503 0.173811 0.936532 0.306000 0.073278 0.298717 0.674477 -0.838250 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 209 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 97 ( 40A1 + 23B1 + 23B2 + 11A2 ) NUMBER OF CORE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 3B2 + 1A2 ) NUCLEAR REPULSION ENERGY 14.45480333 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 Eigenvalues of metric 1 0.168E-02 0.280E-02 0.260E-01 0.453E-01 0.744E-01 0.103E+00 0.177E+00 0.207E+00 2 0.497E-01 0.908E-01 0.307E+00 0.337E+00 0.376E+00 0.498E+00 0.901E+00 0.931E+00 3 0.497E-01 0.908E-01 0.307E+00 0.337E+00 0.376E+00 0.498E+00 0.901E+00 0.931E+00 4 0.292E+00 0.387E+00 0.753E+00 0.977E+00 0.996E+00 0.100E+01 0.100E+01 0.100E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 13.631 MB (compressed) written to integral file ( 38.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2971657. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2971657 RECORD LENGTH: 524288 Memory used in sort: 3.53 MW SORT1 READ 4371118. AND WROTE 2060294. INTEGRALS IN 6 RECORDS. CPU TIME: 0.32 SEC, REAL TIME: 0.39 SEC SORT2 READ 2060294. AND WROTE 2971657. INTEGRALS IN 52 RECORDS. CPU TIME: 0.36 SEC, REAL TIME: 0.44 SEC FILE SIZES: FILE 1: 16.5 MBYTE, FILE 4: 25.2 MBYTE, TOTAL: 41.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 11.36 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 10.60 10.14 REAL TIME * 10.95 SEC DISK USED * 42.17 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Atom=NA basis=cc-pVTZ lmin=0 lmax=1 Atom=YB basis=ECP60MDF_GUESS lmin=0 lmax=1 Orbital guess generated from atomic densities. Full valence occupancy: 7 2 2 0 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -194.47259648 201.813172 0.00000 0.00000 0.63879 0 2 0.000D+00 0.628D-03 -194.47411509 201.995159 0.00000 0.00000 0.44914 1 3 0.318D-02 0.342D-03 -194.47498809 202.098201 0.00000 0.00000 0.31282 2 4 0.220D-02 0.194D-03 -194.47544157 202.131877 0.00000 0.00000 0.23383 3 5 0.196D-02 0.105D-03 -194.47557469 202.114152 0.00000 0.00000 0.23599 4 6 0.122D-02 0.434D-04 -194.47559528 202.105229 0.00000 0.00000 0.25125 5 7 0.427D-03 0.155D-04 -194.47559648 202.105806 0.00000 0.00000 0.26218 6 8 0.157D-03 0.727D-05 -194.47559675 202.107423 0.00000 0.00000 0.26875 7 9 0.962D-04 0.239D-05 -194.47559677 202.107731 0.00000 0.00000 0.27162 8 10 0.294D-04 0.974D-06 -194.47559678 202.107732 0.00000 0.00000 0.27258 9 11 0.143D-04 0.453D-06 -194.47559678 202.107713 0.00000 0.00000 0.27326 9 12 0.536D-05 0.277D-06 -194.47559678 202.107709 0.00000 0.00000 0.27337 0 Final alpha occupancy: 7 2 2 0 Final beta occupancy: 6 2 2 0 !RHF STATE 1.1 Energy -194.475596780997 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0.000099 -0.000771 0.000419 -0.008296 -0.000611 0.002654 -0.002851 -0.001025 0.000000 0.002522 0.000000 0.004631 0.000000 0.003818 0.000000 5.587770 -7.514844 2.965962 -0.329861 0.218425 -0.086457 0.043545 0.003163 -0.007468 0.009164 -0.007006 0.001272 0.000000 -0.004395 0.000000 0.004521 0.000000 0.000063 0.000000 0.000253 0.000000 0.000444 0.000000 -0.000491 0.000000 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 1.2 2 -1.5204 -15.5807 0.998113 0.010351 -0.001512 0.000076 0.000142 0.000071 0.000099 0.000000 0.000025 0.000071 -0.000081 0.000081 -0.000011 0.000078 0.000091 -0.000009 0.000000 -0.000029 0.000000 -0.000043 0.000000 0.000023 0.000000 2.2 2 -1.1494 -8.2650 -0.000153 -0.000160 0.003396 0.000067 -0.000202 0.002343 -0.000173 0.000000 0.469988 0.481565 0.135962 -0.008249 0.000245 -0.000651 0.002722 -0.000062 0.000000 -0.000124 0.000000 -0.000091 0.000000 0.000023 0.000000 3.2 0 0.0194 -3.1175 -0.059721 0.056516 0.710689 0.001011 0.001410 0.051558 0.004262 0.000000 -0.054903 -0.089240 0.003048 0.440444 -0.019198 -0.038904 0.052431 0.000053 0.000000 0.000043 0.000000 -0.000057 0.000000 0.000051 0.000000 4.2 0 0.0516 -2.8326 0.044242 -0.043453 -0.642809 0.002018 -0.001712 0.087314 -0.001393 0.000000 -0.067510 -0.100654 -0.041271 0.908684 0.045898 0.041211 0.202843 -0.000147 0.000000 -0.000359 0.000000 -0.000414 0.000000 0.000189 0.000000 5.2 0 0.0988 -3.1233 0.008942 -0.097905 0.690425 -0.005856 -0.006643 -0.174524 0.007241 0.000000 0.018197 0.029670 0.005391 -0.271314 0.170231 0.146437 0.855441 0.000005 0.000000 0.000013 0.000000 0.000011 0.000000 -0.000003 0.000000 6.2 0 0.1827 -2.5981 0.030654 -0.274595 1.229156 0.018047 -0.061761 1.598784 0.004119 0.000000 0.033701 0.054892 0.035465 -1.257241 0.068694 0.043082 1.115591 -0.000225 0.000000 -0.001275 0.000000 -0.002327 0.000000 0.001250 0.000000 7.2 0 0.2017 -3.7970 -0.206969 1.359315 -0.749746 0.001848 -0.003613 0.248674 0.003689 0.000000 0.002125 -0.004300 0.032938 -0.112394 0.052959 0.024527 0.313874 0.001043 0.000000 0.002572 0.000000 0.002990 0.000000 -0.001362 0.000000 8.2 0 0.2301 -3.8215 -0.001605 -0.042160 -0.447424 0.003059 -0.027531 -0.237213 -0.053850 0.000000 -0.016841 -0.038147 0.028822 0.314450 0.374353 0.867042 -1.095388 -0.000404 0.000000 -0.000940 0.000000 -0.001020 0.000000 0.000447 0.000000 9.2 0 0.4333 -3.4483 0.007444 -0.052988 0.443147 -0.005151 0.130179 0.244121 0.113373 0.000000 -0.238917 -0.835588 1.788453 -1.089324 -0.010116 -0.041505 0.356990 0.001773 0.000000 0.004523 0.000000 0.005370 0.000000 -0.002447 0.000000 10.2 0 0.5480 -3.9467 0.000501 0.011478 -0.219041 -0.014051 1.083652 -0.674734 0.235106 0.000000 0.042161 0.137002 -0.300163 0.396538 0.184885 -0.078038 -0.165965 0.005093 0.000000 0.013569 0.000000 0.016688 0.000000 -0.007705 0.000000 11.2 0 0.6060 -3.0368 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999993 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000484 0.000000 0.001280 0.000000 0.001571 0.000000 -0.000726 12.2 0 0.6315 -3.2188 0.001622 -0.029982 0.350063 -0.000647 -0.392216 0.514531 0.938769 0.000000 0.019989 0.057024 -0.084779 -0.378716 0.288149 -0.131190 0.392808 0.009792 0.000000 0.024763 0.000000 0.028668 0.000000 -0.012719 0.000000 13.2 0 0.8165 -3.6396 0.008400 -0.017365 0.118217 -0.010750 -0.084006 0.010183 -0.364016 0.000000 -0.016995 -0.050831 0.116870 -0.062913 1.043681 -1.137809 0.465856 -0.006745 0.000000 -0.017214 0.000000 -0.019990 0.000000 0.008837 0.000000 14.2 0 1.4779 -2.2263 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004181 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.271150 0.000000 0.643862 0.000000 0.664942 0.000000 -0.264141 15.2 0 1.5049 -2.2655 0.006897 -0.033120 -0.121230 -0.025536 0.012079 -0.171386 -0.153620 0.000000 0.001680 0.006976 -0.033409 0.162235 0.017771 -0.026444 -0.140526 0.274588 0.000000 0.649674 0.000000 0.666937 0.000000 -0.263404 0.000000 16.2 0 2.0139 -4.1602 0.000526 -0.009327 0.099608 1.145740 -0.625106 0.278706 0.014713 0.000000 -0.006834 -0.006659 0.027504 -0.132747 0.024883 -0.040855 0.102919 0.008255 0.000000 0.017474 0.000000 0.014688 0.000000 -0.004628 0.000000 17.2 0 4.4910 2.1010 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.001339 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.569110 0.000000 0.468377 0.000000 -0.508990 0.000000 0.444598 18.2 0 4.5078 2.1015 -0.003090 0.015252 0.053864 -0.006153 0.002658 0.073914 0.054376 0.000000 -0.002763 -0.000665 0.014318 -0.070440 -0.003387 0.004446 0.064818 0.567841 0.000000 0.461496 0.000000 -0.517795 0.000000 0.447514 0.000000 19.2 0 11.0050 16.0540 -0.002718 0.018038 -0.174486 -0.011412 0.026105 -0.116615 0.022388 0.000000 -2.170220 3.078008 -1.550992 0.503870 -0.011074 0.036724 -0.136415 -0.004122 0.000000 0.003481 0.000000 0.005547 0.000000 0.001384 0.000000 20.2 0 13.1444 18.6225 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000782 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.645367 0.000000 0.357065 0.000000 0.176359 0.000000 0.651846 21.2 0 13.1657 18.6497 -0.001964 0.009644 0.037075 -0.002195 -0.000051 0.050203 0.033437 0.000000 0.014857 -0.024149 0.021390 -0.050270 -0.001601 0.001706 0.044047 -0.645399 0.000000 0.355591 0.000000 0.170680 0.000000 0.655357 0.000000 22.2 0 60.3635 112.7276 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000465 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.431384 0.000000 -0.488434 0.000000 0.517377 0.000000 0.554671 23.2 0 60.4020 112.7987 -0.001228 0.006029 0.022818 -0.001112 -0.000350 0.031385 0.020600 0.000000 0.001817 -0.004521 0.008080 -0.029907 -0.000942 0.001007 0.027319 0.430763 0.000000 -0.489423 0.000000 0.514776 0.000000 0.557283 0.000000 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 1.3 2 -1.5204 -15.5807 0.998113 0.010351 -0.001512 0.000076 0.000142 0.000071 0.000099 0.000000 0.000025 0.000071 -0.000081 0.000081 -0.000011 0.000078 0.000091 -0.000009 0.000000 -0.000029 0.000000 -0.000043 0.000000 0.000023 0.000000 2.3 2 -1.1494 -8.2650 -0.000153 -0.000160 0.003396 0.000067 -0.000202 0.002343 -0.000173 0.000000 0.469988 0.481565 0.135962 -0.008249 0.000245 -0.000651 0.002722 -0.000062 0.000000 -0.000124 0.000000 -0.000091 0.000000 0.000023 0.000000 3.3 0 0.0194 -3.1175 -0.059721 0.056516 0.710689 0.001011 0.001410 0.051558 0.004262 0.000000 -0.054903 -0.089240 0.003048 0.440444 -0.019198 -0.038904 0.052431 0.000053 0.000000 0.000043 0.000000 -0.000057 0.000000 0.000051 0.000000 4.3 0 0.0516 -2.8326 0.044242 -0.043453 -0.642809 0.002018 -0.001712 0.087314 -0.001393 0.000000 -0.067510 -0.100654 -0.041271 0.908684 0.045898 0.041211 0.202843 -0.000147 0.000000 -0.000359 0.000000 -0.000414 0.000000 0.000189 0.000000 5.3 0 0.0988 -3.1233 0.008942 -0.097905 0.690425 -0.005856 -0.006643 -0.174524 0.007241 0.000000 0.018197 0.029670 0.005391 -0.271314 0.170231 0.146437 0.855441 0.000005 0.000000 0.000013 0.000000 0.000011 0.000000 -0.000003 0.000000 6.3 0 0.1827 -2.5981 0.030654 -0.274595 1.229156 0.018047 -0.061761 1.598784 0.004119 0.000000 0.033701 0.054892 0.035465 -1.257241 0.068694 0.043082 1.115591 -0.000225 0.000000 -0.001275 0.000000 -0.002327 0.000000 0.001250 0.000000 7.3 0 0.2017 -3.7970 -0.206969 1.359315 -0.749746 0.001848 -0.003613 0.248674 0.003689 0.000000 0.002125 -0.004300 0.032938 -0.112394 0.052959 0.024527 0.313874 0.001043 0.000000 0.002572 0.000000 0.002990 0.000000 -0.001362 0.000000 8.3 0 0.2301 -3.8215 -0.001605 -0.042160 -0.447424 0.003059 -0.027531 -0.237213 -0.053850 0.000000 -0.016841 -0.038147 0.028822 0.314450 0.374353 0.867042 -1.095388 -0.000404 0.000000 -0.000940 0.000000 -0.001020 0.000000 0.000447 0.000000 9.3 0 0.4333 -3.4483 0.007444 -0.052988 0.443147 -0.005151 0.130179 0.244121 0.113373 0.000000 -0.238917 -0.835588 1.788453 -1.089324 -0.010116 -0.041505 0.356990 0.001773 0.000000 0.004523 0.000000 0.005370 0.000000 -0.002447 0.000000 10.3 0 0.5480 -3.9467 0.000501 0.011478 -0.219041 -0.014051 1.083652 -0.674734 0.235106 0.000000 0.042161 0.137002 -0.300163 0.396538 0.184885 -0.078038 -0.165965 0.005093 0.000000 0.013569 0.000000 0.016688 0.000000 -0.007705 0.000000 11.3 0 0.6060 -3.0368 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.999993 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000484 0.000000 0.001280 0.000000 0.001571 0.000000 -0.000726 12.3 0 0.6315 -3.2188 0.001622 -0.029982 0.350063 -0.000647 -0.392216 0.514531 0.938769 0.000000 0.019989 0.057024 -0.084779 -0.378716 0.288149 -0.131190 0.392808 0.009792 0.000000 0.024763 0.000000 0.028668 0.000000 -0.012719 0.000000 13.3 0 0.8165 -3.6396 0.008400 -0.017365 0.118217 -0.010750 -0.084006 0.010183 -0.364016 0.000000 -0.016995 -0.050831 0.116870 -0.062913 1.043681 -1.137809 0.465856 -0.006745 0.000000 -0.017214 0.000000 -0.019990 0.000000 0.008837 0.000000 14.3 0 1.4779 -2.2263 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004181 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.271150 0.000000 0.643862 0.000000 0.664942 0.000000 -0.264141 15.3 0 1.5049 -2.2655 0.006897 -0.033120 -0.121230 -0.025536 0.012079 -0.171386 -0.153620 0.000000 0.001680 0.006976 -0.033409 0.162235 0.017771 -0.026444 -0.140526 0.274588 0.000000 0.649674 0.000000 0.666937 0.000000 -0.263404 0.000000 16.3 0 2.0139 -4.1602 0.000526 -0.009327 0.099608 1.145740 -0.625106 0.278706 0.014713 0.000000 -0.006834 -0.006659 0.027504 -0.132747 0.024883 -0.040855 0.102919 0.008255 0.000000 0.017474 0.000000 0.014688 0.000000 -0.004628 0.000000 17.3 0 4.4910 2.1010 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.001339 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.569110 0.000000 0.468377 0.000000 -0.508990 0.000000 0.444598 18.3 0 4.5078 2.1015 -0.003090 0.015252 0.053864 -0.006153 0.002658 0.073914 0.054376 0.000000 -0.002763 -0.000665 0.014318 -0.070440 -0.003387 0.004446 0.064818 0.567841 0.000000 0.461496 0.000000 -0.517795 0.000000 0.447514 0.000000 19.3 0 11.0050 16.0540 -0.002718 0.018038 -0.174486 -0.011412 0.026105 -0.116615 0.022388 0.000000 -2.170220 3.078008 -1.550992 0.503870 -0.011074 0.036724 -0.136415 -0.004122 0.000000 0.003481 0.000000 0.005547 0.000000 0.001384 0.000000 20.3 0 13.1444 18.6225 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000782 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.645367 0.000000 0.357065 0.000000 0.176359 0.000000 0.651846 21.3 0 13.1657 18.6497 -0.001964 0.009644 0.037075 -0.002195 -0.000051 0.050203 0.033437 0.000000 0.014857 -0.024149 0.021390 -0.050270 -0.001601 0.001706 0.044047 -0.645399 0.000000 0.355591 0.000000 0.170680 0.000000 0.655357 0.000000 22.3 0 60.3635 112.7276 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000465 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.431384 0.000000 -0.488434 0.000000 0.517377 0.000000 0.554671 23.3 0 60.4020 112.7987 -0.001228 0.006029 0.022818 -0.001112 -0.000350 0.031385 0.020600 0.000000 0.001817 -0.004521 0.008080 -0.029907 -0.000942 0.001007 0.027319 0.430763 0.000000 -0.489423 0.000000 0.514776 0.000000 0.557283 0.000000 1 3d2- 1 3d2- 1 3d2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- 2 4f2- 2 4f2- 1.4 0 0.0878 -2.9719 0.004202 -0.007671 0.202700 -0.000303 0.158415 0.121350 0.813004 0.000013 0.000073 0.000132 -0.000070 2.4 0 0.1376 -2.7289 0.016321 -0.045339 1.039125 -0.000443 -0.082624 -0.088054 -0.405293 -0.000257 -0.000500 -0.000427 0.000161 3.4 0 0.2255 -3.8898 0.001217 0.001086 0.177319 0.010207 0.384049 0.858837 -0.804658 -0.000076 -0.000181 -0.000209 0.000097 4.4 0 0.5438 -3.8476 -0.014219 1.132494 -0.510445 0.069458 -0.030559 0.005460 0.078674 0.000038 -0.000019 -0.000172 0.000119 5.4 0 0.6083 -3.0993 -0.000070 -0.089825 0.074433 1.000833 -0.051700 0.051355 -0.129796 -0.004245 -0.011099 -0.013405 0.006128 6.4 0 0.7833 -3.7571 0.002033 0.031926 -0.062720 0.050362 1.090463 -1.095071 0.431692 -0.000014 -0.000073 -0.000131 0.000070 7.4 0 1.4811 -2.2687 -0.003950 -0.010086 0.034664 0.041264 -0.001659 0.004741 -0.016474 0.271460 0.644352 0.665038 -0.264025 8.4 0 2.0056 -4.1558 1.142863 -0.603804 0.190466 0.004232 -0.005463 0.012190 -0.034746 0.001973 0.004385 0.004042 -0.001428 9.4 0 4.4927 2.0846 -0.002025 0.005959 -0.016518 -0.013857 0.000485 -0.001952 0.007043 0.569004 0.467761 -0.509771 0.444844 10.4 0 13.1464 18.6167 -0.001027 0.003718 -0.010815 -0.008306 0.000304 -0.001259 0.004521 -0.645360 0.356954 0.175869 0.652154 11.4 0 60.3669 112.7307 -0.000608 0.002322 -0.006796 -0.005010 0.000185 -0.000782 0.002813 0.431332 -0.488514 0.517157 0.554896 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 11.36 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 3 0.37 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 11.59 0.99 10.14 REAL TIME * 12.07 SEC DISK USED * 42.17 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 8 ( 4 2 2 0 ) Number of active orbitals: 15 ( 8 3 3 1 ) Number of external orbitals: 74 ( 28 18 18 10 ) State symmetry 1 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=1 Number of states: 7 Number of CSFs: 7050 (12016 determinants, 47775 intermediate states) State symmetry 2 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=2 Number of states: 4 Number of CSFs: 6810 (11931 determinants, 47775 intermediate states) State symmetry 3 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=3 Number of states: 4 Number of CSFs: 6810 (11931 determinants, 47775 intermediate states) State symmetry 4 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=4 Number of states: 3 Number of CSFs: 6630 (11897 determinants, 47775 intermediate states) State symmetry 5 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=1 Number of states: 4 Number of CSFs: 4244 (4966 determinants, 20475 intermediate states) State symmetry 6 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=2 Number of states: 4 Number of CSFs: 4380 (5121 determinants, 20475 intermediate states) State symmetry 7 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=3 Number of states: 4 Number of CSFs: 4380 (5121 determinants, 20475 intermediate states) State symmetry 8 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=4 Number of states: 3 Number of CSFs: 4468 (5267 determinants, 20475 intermediate states) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 Wavefunction dump at record 7100.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.03030 0.03030 0.03030 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 2: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 3: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 4: 0.03030 0.03030 0.03030 Weight factors for state symmetry 5: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 6: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 7: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 8: 0.03030 0.03030 0.03030 Number of orbital rotations: 570 ( 44 Core/Active 184 Core/Virtual 0 Active/Active 342 Active/Virtual) Total number of variables: 292454 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 90 172 0 -194.39213357 -194.41143002 -0.01929645 0.03408124 0.00008015 0.03635393 0.14D+01 118.06 2 60 206 0 -194.41039097 -194.41093813 -0.00054716 0.02276570 0.00000015 0.02190786 0.46D+00 274.21 3 60 199 0 -194.41094787 -194.41095106 -0.00000320 0.00051025 0.00000001 0.00298631 0.42D-01 417.19 4 60 187 0 -194.41095115 -194.41095123 -0.00000008 0.00002158 0.00000000 0.00132608 0.76D-02 548.81 5 60 181 0 -194.41095124 -194.41095126 -0.00000002 0.00001190 0.00000000 0.00077399 0.37D-02 685.77 6 60 155 0 -194.41095127 -194.41095127 0.00000000 0.00000749 0.00000000 0.00062772 0.12D-02 796.98 7 60 94 0 -194.41095128 -194.41095128 0.00000000 0.00000597 0.00000000 0.00056816 0.63D-03 856.57 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.50D-05 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -194.513463299937 Nuclear energy 14.45480333 Kinetic energy 173.42036977 One electron energy -309.93835711 Two electron energy 100.97009049 Virial ratio 2.12162985 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.08784378 Dipole moment /Debye 0.00000000 0.00000000 0.22326200 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -194.461465226072 Nuclear energy 14.45480333 Kinetic energy 173.40623300 One electron energy -309.63870445 Two electron energy 100.72243589 Virial ratio 2.12142143 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.07230321 Dipole moment /Debye 0.00000000 0.00000000 -0.18376438 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -194.439266000958 Nuclear energy 14.45480333 Kinetic energy 173.46100735 One electron energy -309.75600908 Two electron energy 100.86193975 Virial ratio 2.12093933 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.71488299 Dipole moment /Debye 0.00000000 0.00000000 -1.81693232 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -194.418971835049 Nuclear energy 14.45480333 Kinetic energy 173.51837965 One electron energy -309.96379222 Two electron energy 101.09001706 Virial ratio 2.12045175 !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.67887570 Dipole moment /Debye 0.00000000 0.00000000 -1.72541691 Results for state 5.1 ===================== !MCSCF STATE 5.1 Energy -194.417530866715 Nuclear energy 14.45480333 Kinetic energy 173.47738603 One electron energy -309.70511221 Two electron energy 100.83277802 Virial ratio 2.12070821 !MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 -1.75906295 Dipole moment /Debye 0.00000000 0.00000000 -4.47079922 Results for state 6.1 ===================== !MCSCF STATE 6.1 Energy -194.386908584609 Nuclear energy 14.45480333 Kinetic energy 173.51164160 One electron energy -309.44325116 Two electron energy 100.60153925 Virial ratio 2.12031047 !MCSCF STATE 6.1 Dipole moment 0.00000000 0.00000000 -1.40141086 Dipole moment /Debye 0.00000000 0.00000000 -3.56179781 Results for state 7.1 ===================== !MCSCF STATE 7.1 Energy -194.385248710824 Nuclear energy 14.45480333 Kinetic energy 173.47777468 One electron energy -309.43097030 Two electron energy 100.59091826 Virial ratio 2.12051961 !MCSCF STATE 7.1 Dipole moment 0.00000000 0.00000000 -0.08851571 Dipole moment /Debye 0.00000000 0.00000000 -0.22496977 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -194.470603796114 Nuclear energy 14.45480333 Kinetic energy 173.32223955 One electron energy -309.43755788 Two electron energy 100.51215076 Virial ratio 2.12201760 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.23453443 Dipole moment /Debye 0.00000000 0.00000000 -3.13766802 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -194.444389790966 Nuclear energy 14.45480333 Kinetic energy 173.38216389 One electron energy -309.36983960 Two electron energy 100.47064649 Virial ratio 2.12147862 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.39129453 Dipole moment /Debye 0.00000000 0.00000000 -3.53608635 Results for state 3.2 ===================== !MCSCF STATE 3.2 Energy -194.405976856060 Nuclear energy 14.45480333 Kinetic energy 173.53847059 One electron energy -309.79748325 Two electron energy 100.93670307 Virial ratio 2.12024715 !MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 1.37663473 Dipole moment /Debye 0.00000000 0.00000000 3.49882729 Results for state 4.2 ===================== !MCSCF STATE 4.2 Energy -194.394203735972 Nuclear energy 14.45480333 Kinetic energy 173.42834140 One electron energy -309.30433128 Two electron energy 100.45532422 Virial ratio 2.12089064 !MCSCF STATE 4.2 Dipole moment 0.00000000 0.00000000 -0.77035645 Dipole moment /Debye 0.00000000 0.00000000 -1.95792254 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -194.470603796043 Nuclear energy 14.45480333 Kinetic energy 173.32223955 One electron energy -309.43755785 Two electron energy 100.51215072 Virial ratio 2.12201760 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.23453424 Dipole moment /Debye 0.00000000 0.00000000 -3.13766754 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -194.444389791467 Nuclear energy 14.45480333 Kinetic energy 173.38216389 One electron energy -309.36983955 Two electron energy 100.47064643 Virial ratio 2.12147862 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.39129402 Dipole moment /Debye 0.00000000 0.00000000 -3.53608506 Results for state 3.3 ===================== !MCSCF STATE 3.3 Energy -194.405976858451 Nuclear energy 14.45480333 Kinetic energy 173.53847057 One electron energy -309.79748328 Two electron energy 100.93670310 Virial ratio 2.12024715 !MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 1.37663486 Dipole moment /Debye 0.00000000 0.00000000 3.49882763 Results for state 4.3 ===================== !MCSCF STATE 4.3 Energy -194.394203749289 Nuclear energy 14.45480333 Kinetic energy 173.42834132 One electron energy -309.30433102 Two electron energy 100.45532395 Virial ratio 2.12089064 !MCSCF STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.77035675 Dipole moment /Debye 0.00000000 0.00000000 -1.95792332 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -194.417530867468 Nuclear energy 14.45480333 Kinetic energy 173.47738615 One electron energy -309.70511255 Two electron energy 100.83277836 Virial ratio 2.12070821 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.75906240 Dipole moment /Debye 0.00000000 0.00000000 -4.47079781 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -194.386908584959 Nuclear energy 14.45480333 Kinetic energy 173.51164170 One electron energy -309.44325143 Two electron energy 100.60153952 Virial ratio 2.12031047 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -1.40141017 Dipole moment /Debye 0.00000000 0.00000000 -3.56179607 Results for state 3.4 ===================== !MCSCF STATE 3.4 Energy -194.370444382910 Nuclear energy 14.45480333 Kinetic energy 173.35949636 One electron energy -308.82158517 Two electron energy 99.99633747 Virial ratio 2.12119871 !MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 -0.97537004 Dipole moment /Debye 0.00000000 0.00000000 -2.47898099 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -194.426768453644 Nuclear energy 14.45480333 Kinetic energy 173.46483772 One electron energy -309.52973091 Two electron energy 100.64815913 Virial ratio 2.12084254 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 2.28063036 Dipole moment /Debye 0.00000000 0.00000000 5.79640452 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -194.398209100091 Nuclear energy 14.45480333 Kinetic energy 173.57003616 One electron energy -309.80668120 Two electron energy 100.95366877 Virial ratio 2.11999867 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.08303931 Dipole moment /Debye 0.00000000 0.00000000 -2.75263105 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -194.391720193747 Nuclear energy 14.45480333 Kinetic energy 173.53651286 One electron energy -309.57454928 Two electron energy 100.72802577 Virial ratio 2.12017763 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.98823047 Dipole moment /Debye 0.00000000 0.00000000 -2.51166680 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -194.366180618820 Nuclear energy 14.45480333 Kinetic energy 173.40719973 One electron energy -309.00275798 Two electron energy 100.18177403 Virial ratio 2.12086569 !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -1.11472686 Dipole moment /Debye 0.00000000 0.00000000 -2.83316750 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -194.445111103662 Nuclear energy 14.45480333 Kinetic energy 173.38967813 One electron energy -309.41035227 Two electron energy 100.51043784 Virial ratio 2.12143418 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.50614007 Dipole moment /Debye 0.00000000 0.00000000 -1.28639547 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -194.407446121941 Nuclear energy 14.45480333 Kinetic energy 173.50402108 One electron energy -309.54325122 Two electron energy 100.68100177 Virial ratio 2.12047804 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.07486150 Dipole moment /Debye 0.00000000 0.00000000 -2.73184649 Results for state 3.2 ===================== !MCSCF STATE 3.2 Energy -194.382853119827 Nuclear energy 14.45480333 Kinetic energy 173.41017946 One electron energy -309.11224117 Two electron energy 100.27458472 Virial ratio 2.12094258 !MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 1.19278762 Dipole moment /Debye 0.00000000 0.00000000 3.03156517 Results for state 4.2 ===================== !MCSCF STATE 4.2 Energy -194.360817395143 Nuclear energy 14.45480333 Kinetic energy 173.53275183 One electron energy -309.40460374 Two electron energy 100.58898302 Virial ratio 2.12002383 !MCSCF STATE 4.2 Dipole moment 0.00000000 0.00000000 0.75007631 Dipole moment /Debye 0.00000000 0.00000000 1.90637896 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -194.445111103683 Nuclear energy 14.45480333 Kinetic energy 173.38967813 One electron energy -309.41035227 Two electron energy 100.51043784 Virial ratio 2.12143418 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.50614003 Dipole moment /Debye 0.00000000 0.00000000 -1.28639538 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -194.407446122073 Nuclear energy 14.45480333 Kinetic energy 173.50402107 One electron energy -309.54325119 Two electron energy 100.68100174 Virial ratio 2.12047804 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.07486154 Dipole moment /Debye 0.00000000 0.00000000 -2.73184660 Results for state 3.3 ===================== !MCSCF STATE 3.3 Energy -194.382853119703 Nuclear energy 14.45480333 Kinetic energy 173.41017943 One electron energy -309.11224111 Two electron energy 100.27458466 Virial ratio 2.12094258 !MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 1.19278781 Dipole moment /Debye 0.00000000 0.00000000 3.03156565 Results for state 4.3 ===================== !MCSCF STATE 4.3 Energy -194.360817400774 Nuclear energy 14.45480333 Kinetic energy 173.53275182 One electron energy -309.40460378 Two electron energy 100.58898305 Virial ratio 2.12002383 !MCSCF STATE 4.3 Dipole moment 0.00000000 0.00000000 0.75008027 Dipole moment /Debye 0.00000000 0.00000000 1.90638901 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -194.400070793703 Nuclear energy 14.45480333 Kinetic energy 173.27653324 One electron energy -308.80429361 Two electron energy 99.94941949 Virial ratio 2.12190651 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.08931805 Dipole moment /Debye 0.00000000 0.00000000 -2.76858896 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -194.391720195246 Nuclear energy 14.45480333 Kinetic energy 173.53651297 One electron energy -309.57454955 Two electron energy 100.72802603 Virial ratio 2.12017763 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.98823016 Dipole moment /Debye 0.00000000 0.00000000 -2.51166601 Results for state 3.4 ===================== !MCSCF STATE 3.4 Energy -194.366180619914 Nuclear energy 14.45480333 Kinetic energy 173.40719973 One electron energy -309.00275794 Two electron energy 100.18177400 Virial ratio 2.12086569 !MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 -1.11472703 Dipole moment /Debye 0.00000000 0.00000000 -2.83316793 State-averaged charge density matrix saved on record 7100.2 (density set 1) !MCSCF trans <1.2|DMX|1.1> -0.522578345382 au = -1.328174671055 Debye !MCSCF trans <1.2|DMX|2.1> 0.465590138831 au = 1.183334585051 Debye !MCSCF trans <1.2|DMX|3.1> 0.410040612245 au = 1.042151019269 Debye !MCSCF trans <1.2|DMX|4.1> 0.838442312558 au = 2.130968212752 Debye !MCSCF trans <1.2|DMX|5.1> -0.833816579874 au = -2.119211543075 Debye !MCSCF trans <1.2|DMX|6.1> 0.238374961930 au = 0.605849035741 Debye !MCSCF trans <1.2|DMX|7.1> 0.077429005116 au = 0.196792010822 Debye !MCSCF trans <2.2|DMX|1.1> 1.120387397922 au = 2.847554202810 Debye !MCSCF trans <2.2|DMX|2.1> 0.009848052511 au = 0.025029613302 Debye !MCSCF trans <2.2|DMX|3.1> -0.304278962455 au = -0.773349325396 Debye !MCSCF trans <2.2|DMX|4.1> 0.177831434688 au = 0.451972817775 Debye !MCSCF trans <2.2|DMX|5.1> -0.745372854980 au = -1.894424740761 Debye !MCSCF trans <2.2|DMX|6.1> 0.425677607016 au = 1.081893692438 Debye !MCSCF trans <2.2|DMX|7.1> -0.067926232496 au = -0.172639953987 Debye !MCSCF trans <3.2|DMX|1.1> 0.395576129957 au = 1.005388380376 Debye !MCSCF trans <3.2|DMX|2.1> 0.575133291933 au = 1.461747272112 Debye !MCSCF trans <3.2|DMX|3.1> 0.049676322221 au = 0.126256347031 Debye !MCSCF trans <3.2|DMX|4.1> -0.234805859272 au = -0.596777875809 Debye !MCSCF trans <3.2|DMX|5.1> -0.062771838001 au = -0.159539648027 Debye !MCSCF trans <3.2|DMX|6.1> -0.126501311054 au = -0.321513202148 Debye !MCSCF trans <3.2|DMX|7.1> 0.159336669515 au = 0.404966892507 Debye !MCSCF trans <4.2|DMX|1.1> 2.786702511838 au = 7.082627370038 Debye !MCSCF trans <4.2|DMX|2.1> -0.426995611719 au = -1.085243506833 Debye !MCSCF trans <4.2|DMX|3.1> 0.114686867067 au = 0.291485847601 Debye !MCSCF trans <4.2|DMX|4.1> -0.005138023269 au = -0.013058697181 Debye !MCSCF trans <4.2|DMX|5.1> 0.063014462795 au = 0.160156298352 Debye !MCSCF trans <4.2|DMX|6.1> -0.183233377887 au = -0.465702288571 Debye !MCSCF trans <4.2|DMX|7.1> 0.036148148395 au = 0.091873410997 Debye !MCSCF trans <1.4|DMX|1.3> -0.833816507035 au = -2.119211357949 Debye !MCSCF trans <1.4|DMX|2.3> -0.745372857175 au = -1.894424746339 Debye !MCSCF trans <1.4|DMX|3.3> -0.062771846717 au = -0.159539670178 Debye !MCSCF trans <1.4|DMX|4.3> 0.063014614205 au = 0.160156683171 Debye !MCSCF trans <2.4|DMX|1.3> 0.238374981249 au = 0.605849084842 Debye !MCSCF trans <2.4|DMX|2.3> 0.425677524831 au = 1.081893483559 Debye !MCSCF trans <2.4|DMX|3.3> -0.126501281366 au = -0.321513126693 Debye !MCSCF trans <2.4|DMX|4.3> -0.183233440305 au = -0.465702447211 Debye !MCSCF trans <3.4|DMX|1.3> -0.144069636322 au = -0.366164506283 Debye !MCSCF trans <3.4|DMX|2.3> 0.658025203896 au = 1.672423697717 Debye !MCSCF trans <3.4|DMX|3.3> -0.213774970559 au = -0.543326189675 Debye !MCSCF trans <3.4|DMX|4.3> -0.375889580455 au = -0.955353439892 Debye !MCSCF trans <1.2|DMX|1.1> 0.513808951575 au = 1.305886555143 Debye !MCSCF trans <1.2|DMX|2.1> 1.019945953216 au = 2.592274235775 Debye !MCSCF trans <1.2|DMX|3.1> -1.103877637768 au = -2.805593326598 Debye !MCSCF trans <1.2|DMX|4.1> -1.841024502009 au = -4.679111053816 Debye !MCSCF trans <2.2|DMX|1.1> 0.070267994253 au = 0.178591728833 Debye !MCSCF trans <2.2|DMX|2.1> -0.163866070419 au = -0.416478727254 Debye !MCSCF trans <2.2|DMX|3.1> -0.573357763685 au = -1.457234625027 Debye !MCSCF trans <2.2|DMX|4.1> -0.115565325120 au = -0.293718519018 Debye !MCSCF trans <3.2|DMX|1.1> 0.652869839531 au = 1.659320926755 Debye !MCSCF trans <3.2|DMX|2.1> -0.142469998312 au = -0.362098898311 Debye !MCSCF trans <3.2|DMX|3.1> 0.050934553110 au = 0.129454241493 Debye !MCSCF trans <3.2|DMX|4.1> 0.319509370024 au = 0.812058624666 Debye !MCSCF trans <4.2|DMX|1.1> 2.079619598072 au = 5.285519578068 Debye !MCSCF trans <4.2|DMX|2.1> 0.379124090769 au = 0.963574206617 Debye !MCSCF trans <4.2|DMX|3.1> -0.106782242449 au = -0.271395611763 Debye !MCSCF trans <4.2|DMX|4.1> -0.397861249625 au = -1.011196194823 Debye !MCSCF trans <1.4|DMX|1.3> -0.210226331683 au = -0.534307040078 Debye !MCSCF trans <1.4|DMX|2.3> -0.198739265314 au = -0.505111741936 Debye !MCSCF trans <1.4|DMX|3.3> 0.433042101294 au = 1.100611143808 Debye !MCSCF trans <1.4|DMX|4.3> -0.532201449001 au = -1.352632558753 Debye !MCSCF trans <2.4|DMX|1.3> -1.103877670062 au = -2.805593408677 Debye !MCSCF trans <2.4|DMX|2.3> -0.573357750759 au = -1.457234592174 Debye !MCSCF trans <2.4|DMX|3.3> 0.050934654864 au = 0.129454500110 Debye !MCSCF trans <2.4|DMX|4.3> -0.106782239952 au = -0.271395605417 Debye !MCSCF trans <3.4|DMX|1.3> -1.841024294526 au = -4.679110526480 Debye !MCSCF trans <3.4|DMX|2.3> -0.115565309858 au = -0.293718480228 Debye !MCSCF trans <3.4|DMX|3.3> 0.319509341476 au = 0.812058552108 Debye !MCSCF trans <3.4|DMX|4.3> -0.397861493039 au = -1.011196813478 Debye !MCSCF trans <1.3|DMY|1.1> -0.522578408824 au = -1.328174832300 Debye !MCSCF trans <1.3|DMY|2.1> 0.465590218788 au = 1.183334788266 Debye !MCSCF trans <1.3|DMY|3.1> 0.410040689981 au = 1.042151216843 Debye !MCSCF trans <1.3|DMY|4.1> 0.838442299861 au = 2.130968180480 Debye !MCSCF trans <1.3|DMY|5.1> 0.833816588163 au = 2.119211564144 Debye !MCSCF trans <1.3|DMY|6.1> -0.238374967199 au = -0.605849049135 Debye !MCSCF trans <1.3|DMY|7.1> 0.077429006936 au = 0.196792015448 Debye !MCSCF trans <2.3|DMY|1.1> 1.120387533660 au = 2.847554547800 Debye !MCSCF trans <2.3|DMY|2.1> 0.009847922234 au = 0.025029282192 Debye !MCSCF trans <2.3|DMY|3.1> -0.304279102827 au = -0.773349682162 Debye !MCSCF trans <2.3|DMY|4.1> 0.177831453391 au = 0.451972865309 Debye !MCSCF trans <2.3|DMY|5.1> 0.745372843079 au = 1.894424710514 Debye !MCSCF trans <2.3|DMY|6.1> -0.425677591860 au = -1.081893653921 Debye !MCSCF trans <2.3|DMY|7.1> -0.067926268733 au = -0.172640046087 Debye !MCSCF trans <3.3|DMY|1.1> 0.395574943421 au = 1.005385364701 Debye !MCSCF trans <3.3|DMY|2.1> 0.575133662805 au = 1.461748214712 Debye !MCSCF trans <3.3|DMY|3.1> 0.049676466832 au = 0.126256714571 Debye !MCSCF trans <3.3|DMY|4.1> -0.234805959471 au = -0.596778130472 Debye !MCSCF trans <3.3|DMY|5.1> 0.062771902565 au = 0.159539812120 Debye !MCSCF trans <3.3|DMY|6.1> 0.126501201265 au = 0.321512923111 Debye !MCSCF trans <3.3|DMY|7.1> 0.159336686553 au = 0.404966935809 Debye !MCSCF trans <4.3|DMY|1.1> 2.786701382543 au = 7.082624499842 Debye !MCSCF trans <4.3|DMY|2.1> -0.426995986531 au = -1.085244459449 Debye !MCSCF trans <4.3|DMY|3.1> 0.114686658555 au = 0.291485317651 Debye !MCSCF trans <4.3|DMY|4.1> -0.005138257858 au = -0.013059293408 Debye !MCSCF trans <4.3|DMY|5.1> -0.063014576182 au = -0.160156586532 Debye !MCSCF trans <4.3|DMY|6.1> 0.183233450974 au = 0.465702474327 Debye !MCSCF trans <4.3|DMY|7.1> 0.036148271920 au = 0.091873724946 Debye !MCSCF trans <1.4|DMY|1.2> -0.833816513063 au = -2.119211373271 Debye !MCSCF trans <1.4|DMY|2.2> -0.745372875969 au = -1.894424794105 Debye !MCSCF trans <1.4|DMY|3.2> -0.062771779752 au = -0.159539499982 Debye !MCSCF trans <1.4|DMY|4.2> 0.063014500998 au = 0.160156395446 Debye !MCSCF trans <2.4|DMY|1.2> 0.238374994608 au = 0.605849118796 Debye !MCSCF trans <2.4|DMY|2.2> 0.425677554537 au = 1.081893559060 Debye !MCSCF trans <2.4|DMY|3.2> -0.126501396777 au = -0.321513420022 Debye !MCSCF trans <2.4|DMY|4.2> -0.183233380742 au = -0.465702295827 Debye !MCSCF trans <3.4|DMY|1.2> 0.144069726616 au = 0.366164735774 Debye !MCSCF trans <3.4|DMY|2.2> -0.658025246039 au = -1.672423804828 Debye !MCSCF trans <3.4|DMY|3.2> 0.213775249582 au = 0.543326898833 Debye !MCSCF trans <3.4|DMY|4.2> 0.375889251609 au = 0.955352604105 Debye !MCSCF trans <1.3|DMY|1.1> 0.513808923656 au = 1.305886484186 Debye !MCSCF trans <1.3|DMY|2.1> 1.019945949407 au = 2.592274226093 Debye !MCSCF trans <1.3|DMY|3.1> 1.103877714270 au = 2.805593521035 Debye !MCSCF trans <1.3|DMY|4.1> 1.841024478295 au = 4.679110993546 Debye !MCSCF trans <2.3|DMY|1.1> 0.070268030176 au = 0.178591820135 Debye !MCSCF trans <2.3|DMY|2.1> -0.163866117368 au = -0.416478846580 Debye !MCSCF trans <2.3|DMY|3.1> 0.573357755389 au = 1.457234603943 Debye !MCSCF trans <2.3|DMY|4.1> 0.115565303942 au = 0.293718465193 Debye !MCSCF trans <3.3|DMY|1.1> 0.652870043314 au = 1.659321444687 Debye !MCSCF trans <3.3|DMY|2.1> -0.142469924775 au = -0.362098711410 Debye !MCSCF trans <3.3|DMY|3.1> -0.050934494911 au = -0.129454093577 Debye !MCSCF trans <3.3|DMY|4.1> -0.319509349210 au = -0.812058571766 Debye !MCSCF trans <4.3|DMY|1.1> 2.079621035007 au = 5.285523230153 Debye !MCSCF trans <4.3|DMY|2.1> 0.379124621182 au = 0.963575554704 Debye !MCSCF trans <4.3|DMY|3.1> 0.106782226637 au = 0.271395571576 Debye !MCSCF trans <4.3|DMY|4.1> 0.397861484903 au = 1.011196792799 Debye !MCSCF trans <1.4|DMY|1.2> 0.210226352043 au = 0.534307091825 Debye !MCSCF trans <1.4|DMY|2.2> 0.198739275198 au = 0.505111767058 Debye !MCSCF trans <1.4|DMY|3.2> -0.433042126701 au = -1.100611208381 Debye !MCSCF trans <1.4|DMY|4.2> 0.532202330458 au = 1.352634799044 Debye !MCSCF trans <2.4|DMY|1.2> -1.103877674075 au = -2.805593418875 Debye !MCSCF trans <2.4|DMY|2.2> -0.573357745257 au = -1.457234578189 Debye !MCSCF trans <2.4|DMY|3.2> 0.050934573572 au = 0.129454293500 Debye !MCSCF trans <2.4|DMY|4.2> -0.106782228054 au = -0.271395575177 Debye !MCSCF trans <3.4|DMY|1.2> -1.841024420881 au = -4.679110847622 Debye !MCSCF trans <3.4|DMY|2.2> -0.115565248256 au = -0.293718323662 Debye !MCSCF trans <3.4|DMY|3.2> 0.319509362285 au = 0.812058604997 Debye !MCSCF trans <3.4|DMY|4.2> -0.397861304594 au = -1.011196334530 Debye !MCSCF expec <1.1|DMZ|1.1> 0.087843781488 au = 0.223261998153 Debye !MCSCF trans <2.1|DMZ|1.1> -1.983618190551 au = -5.041524320742 Debye !MCSCF expec <2.1|DMZ|2.1> -0.072303205478 au = -0.183764380980 Debye !MCSCF trans <3.1|DMZ|1.1> -3.710072619131 au = -9.429446367331 Debye !MCSCF trans <3.1|DMZ|2.1> -0.459241261740 au = -1.167198406012 Debye !MCSCF expec <3.1|DMZ|3.1> -0.714882993026 au = -1.816932317416 Debye !MCSCF trans <4.1|DMZ|1.1> 0.921681807878 au = 2.342528049266 Debye !MCSCF trans <4.1|DMZ|2.1> 3.017783288217 au = 7.669937649667 Debye !MCSCF trans <4.1|DMZ|3.1> -1.362246515477 au = -3.462258498805 Debye !MCSCF expec <4.1|DMZ|4.1> -0.678875702945 au = -1.725416909092 Debye !MCSCF trans <5.1|DMZ|1.1> -0.000000013387 au = -0.000000034024 Debye !MCSCF expec <5.1|DMZ|5.1> -1.759062954925 au = -4.470799224977 Debye !MCSCF trans <6.1|DMZ|1.1> -0.000000031873 au = -0.000000081007 Debye !MCSCF trans <6.1|DMZ|2.1> 0.000000037194 au = 0.000000094531 Debye !MCSCF trans <6.1|DMZ|3.1> -0.000000062750 au = -0.000000159484 Debye !MCSCF trans <6.1|DMZ|4.1> 0.000000037163 au = 0.000000094453 Debye !MCSCF trans <6.1|DMZ|5.1> -0.409170805765 au = -1.039940336516 Debye !MCSCF expec <6.1|DMZ|6.1> -1.401410858834 au = -3.561797810596 Debye !MCSCF trans <7.1|DMZ|1.1> 1.488156261675 au = 3.782268191547 Debye !MCSCF trans <7.1|DMZ|2.1> -1.958298712667 au = -4.977172842139 Debye !MCSCF trans <7.1|DMZ|3.1> 0.782518080105 au = 1.988832302034 Debye !MCSCF trans <7.1|DMZ|4.1> -0.305452994534 au = -0.776333221848 Debye !MCSCF trans <7.1|DMZ|5.1> 0.000000025761 au = 0.000000065475 Debye !MCSCF expec <7.1|DMZ|7.1> -0.088515713909 au = -0.224969768156 Debye !MCSCF expec <1.2|DMZ|1.2> -1.234534429386 au = -3.137668015039 Debye !MCSCF trans <2.2|DMZ|1.2> -1.281740960248 au = -3.257647189747 Debye !MCSCF expec <2.2|DMZ|2.2> -1.391294527907 au = -3.536086346237 Debye !MCSCF trans <3.2|DMZ|1.2> -1.844344234443 au = -4.687548419376 Debye !MCSCF trans <3.2|DMZ|2.2> -1.739423303364 au = -4.420883479364 Debye !MCSCF expec <3.2|DMZ|3.2> 1.376634726764 au = 3.498827288848 Debye !MCSCF trans <4.2|DMZ|1.2> -1.720225776640 au = -4.372091429394 Debye !MCSCF trans <4.2|DMZ|2.2> 0.265917132153 au = 0.675849664737 Debye !MCSCF trans <4.2|DMZ|3.2> -0.277092613408 au = -0.704253044386 Debye !MCSCF expec <4.2|DMZ|4.2> -0.770356446616 au = -1.957922537591 Debye !MCSCF expec <1.3|DMZ|1.3> -1.234534243578 au = -3.137667542793 Debye !MCSCF trans <2.3|DMZ|1.3> -1.281741314734 au = -3.257648090702 Debye !MCSCF expec <2.3|DMZ|2.3> -1.391294022173 au = -3.536085060875 Debye !MCSCF trans <3.3|DMZ|1.3> -1.844343051145 au = -4.687545411930 Debye !MCSCF trans <3.3|DMZ|2.3> -1.739424004675 au = -4.420885261802 Debye !MCSCF expec <3.3|DMZ|3.3> 1.376634859395 au = 3.498827625941 Debye !MCSCF trans <4.3|DMZ|1.3> -1.720228775657 au = -4.372099051635 Debye !MCSCF trans <4.3|DMZ|2.3> 0.265917255032 au = 0.675849977045 Debye !MCSCF trans <4.3|DMZ|3.3> -0.277091116689 au = -0.704249240356 Debye !MCSCF expec <4.3|DMZ|4.3> -0.770356752638 au = -1.957923315370 Debye !MCSCF expec <1.4|DMZ|1.4> -1.759062397753 au = -4.470797808882 Debye !MCSCF trans <2.4|DMZ|1.4> -0.409170811963 au = -1.039940352268 Debye !MCSCF expec <2.4|DMZ|2.4> -1.401410174797 au = -3.561796072062 Debye !MCSCF trans <3.4|DMZ|1.4> -0.000000041891 au = -0.000000106468 Debye !MCSCF trans <3.4|DMZ|2.4> 0.000000010200 au = 0.000000025925 Debye !MCSCF expec <3.4|DMZ|3.4> -0.975370040085 au = -2.478980986480 Debye !MCSCF expec <1.1|DMZ|1.1> 2.280630362648 au = 5.796404517100 Debye !MCSCF trans <2.1|DMZ|1.1> 2.895592723645 au = 7.359380554561 Debye !MCSCF expec <2.1|DMZ|2.1> -1.083039308571 au = -2.752631045877 Debye !MCSCF trans <3.1|DMZ|1.1> 0.000000051833 au = 0.000000131739 Debye !MCSCF expec <3.1|DMZ|3.1> -0.988230471943 au = -2.511666802881 Debye !MCSCF trans <4.1|DMZ|2.1> -0.000000027561 au = -0.000000070050 Debye !MCSCF trans <4.1|DMZ|3.1> 0.695767332808 au = 1.768348337718 Debye !MCSCF expec <4.1|DMZ|4.1> -1.114726863773 au = -2.833167502429 Debye !MCSCF expec <1.2|DMZ|1.2> -0.506140067459 au = -1.286395472653 Debye !MCSCF trans <2.2|DMZ|1.2> -1.346182444506 au = -3.421430377308 Debye !MCSCF expec <2.2|DMZ|2.2> -1.074861499612 au = -2.731846490185 Debye !MCSCF trans <3.2|DMZ|1.2> -3.569156019784 au = -9.071295556763 Debye !MCSCF trans <3.2|DMZ|2.2> -0.802901266328 au = -2.040637800473 Debye !MCSCF expec <3.2|DMZ|3.2> 1.192787624036 au = 3.031565169498 Debye !MCSCF trans <4.2|DMZ|1.2> 1.548109837164 au = 3.934644999939 Debye !MCSCF trans <4.2|DMZ|2.2> 0.398580126634 au = 1.013023278250 Debye !MCSCF trans <4.2|DMZ|3.2> 0.961556170444 au = 2.443871931676 Debye !MCSCF expec <4.2|DMZ|4.2> 0.750076313927 au = 1.906378957952 Debye !MCSCF expec <1.3|DMZ|1.3> -0.506140029657 au = -1.286395376576 Debye !MCSCF trans <2.3|DMZ|1.3> -1.346182517648 au = -3.421430563205 Debye !MCSCF expec <2.3|DMZ|2.3> -1.074861542081 au = -2.731846598122 Debye !MCSCF trans <3.3|DMZ|1.3> -3.569155983480 au = -9.071295464494 Debye !MCSCF trans <3.3|DMZ|2.3> -0.802901482208 au = -2.040638349151 Debye !MCSCF expec <3.3|DMZ|3.3> 1.192787814520 au = 3.031565653627 Debye !MCSCF trans <4.3|DMZ|1.3> 1.548111884635 au = 3.934650203752 Debye !MCSCF trans <4.3|DMZ|2.3> 0.398576355841 au = 1.013013694478 Debye !MCSCF trans <4.3|DMZ|3.3> 0.961558176628 au = 2.443877030554 Debye !MCSCF expec <4.3|DMZ|4.3> 0.750080267038 au = 1.906389005097 Debye !MCSCF expec <1.4|DMZ|1.4> -1.089318045622 au = -2.768588958391 Debye !MCSCF expec <2.4|DMZ|2.4> -0.988230158265 au = -2.511666005642 Debye !MCSCF trans <3.4|DMZ|1.4> -0.000000171713 au = -0.000000436424 Debye !MCSCF trans <3.4|DMZ|2.4> 0.695767480676 au = 1.768348713538 Debye !MCSCF expec <3.4|DMZ|3.4> -1.114727032080 au = -2.833167930195 Debye NATURAL ORBITALS ================ Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ 1.1 2.00000 -40.519696 0.997907 0.008959 -0.000965 -0.002934 0.000036 -0.000438 -0.002452 0.000001 0.000000 0.000036 0.000000 -0.001225 0.000000 -0.000212 0.000000 -0.000060 0.000164 -0.000139 0.000204 -0.000334 -0.000080 0.003567 -0.000065 0.000149 -0.000058 -0.002550 -0.000127 0.000000 0.000422 0.000000 0.000557 0.000000 -0.000012 0.000000 -0.000033 0.000000 -0.000067 0.000000 0.000055 0.000000 2.1 2.00000 -2.831015 -0.245827 1.027829 -0.007050 0.004452 -0.001954 -0.001240 0.000782 0.000010 0.000000 -0.000311 0.000000 0.000258 0.000000 -0.000103 0.000000 -0.000050 0.000154 -0.000153 0.000386 -0.000705 0.000301 -0.000388 0.000005 0.000302 -0.000148 -0.000776 -0.000189 0.000000 0.000540 0.000000 0.001021 0.000000 -0.000029 0.000000 -0.000092 0.000000 -0.000154 0.000000 0.000090 0.000000 3.1 2.00000 -2.356415 0.000012 -0.000055 0.000133 -0.000292 -0.000013 -0.000122 -0.000343 -0.000009 0.000000 -0.000001 0.000000 -0.000332 0.000000 0.000014 0.000000 -0.275742 1.071010 -1.246938 0.860301 0.378852 0.011115 -0.001580 0.012898 0.013532 0.003574 -0.000528 -0.003629 0.000000 0.000147 0.000000 0.000032 0.000000 0.000024 0.000000 0.000028 0.000000 -0.000009 0.000000 0.000015 0.000000 4.1 2.00000 -1.552172 -0.000537 0.002296 -0.001011 -0.000696 0.998345 0.008929 -0.001892 -0.001006 0.000000 -0.000125 0.000000 -0.000091 0.000000 0.000084 0.000000 -0.000004 -0.000012 0.000032 0.000172 -0.000437 -0.000165 0.001158 0.000178 0.000390 0.000195 -0.000836 -0.000296 0.000000 0.000671 0.000000 0.000011 0.000000 -0.000010 0.000000 -0.000033 0.000000 -0.000065 0.000000 0.000041 0.000000 5.1 1.99032 -1.158114 0.000008 -0.000004 0.000732 -0.024797 0.000245 -0.002847 -0.015440 -0.000395 0.000000 0.000903 0.000000 -0.003579 0.000000 0.002198 0.000000 0.008269 -0.031961 0.037163 -0.028467 -0.005536 -0.010645 0.032327 0.469374 0.480125 0.140995 -0.027215 0.002005 0.000000 -0.001876 0.000000 0.008403 0.000000 0.001037 0.000000 0.001725 0.000000 0.000817 0.000000 -0.000044 0.000000 6.1 1.19357 -0.144004 0.015832 -0.089203 0.200050 0.105898 -0.031185 0.069577 -0.002718 0.000208 0.000000 0.015181 0.000000 0.011895 0.000000 0.004878 0.000000 0.066227 -0.259111 0.307075 -0.262514 -0.279004 0.549678 0.440715 0.018474 0.035918 -0.023948 -0.081182 0.017499 0.000000 0.031279 0.000000 0.017295 0.000000 -0.000279 0.000000 -0.000764 0.000000 -0.000982 0.000000 0.000469 0.000000 7.1 0.54840 -0.042857 0.028744 -0.161988 0.396038 0.407910 -0.004627 0.029085 -0.065930 -0.001039 0.000000 0.011685 0.000000 -0.004997 0.000000 0.006472 0.000000 -0.039488 0.154608 -0.183414 0.157512 0.180856 -0.417262 -0.274678 0.049029 0.093697 -0.058895 -0.272474 0.024004 0.000000 0.033773 0.000000 0.045798 0.000000 -0.000171 0.000000 -0.000513 0.000000 -0.000725 0.000000 0.000364 0.000000 8.1 0.18904 0.033620 -0.008732 0.052012 -0.107435 -0.481832 -0.091286 0.238405 0.313036 -0.000150 0.000000 0.026517 0.000000 0.050410 0.000000 0.014362 0.000000 0.001270 -0.004907 0.005762 -0.005196 -0.002277 -0.000442 -0.093564 0.093841 0.187655 -0.136742 -0.681462 0.014132 0.000000 0.020156 0.000000 0.010269 0.000000 -0.000232 0.000000 -0.001000 0.000000 -0.001627 0.000000 0.000826 0.000000 9.1 0.08725 0.084672 0.005202 -0.013543 0.202029 -0.321303 -0.055715 0.197107 0.047814 -0.000118 0.000000 0.032645 0.000000 0.036060 0.000000 0.010749 0.000000 -0.000089 -0.001465 0.003472 -0.014659 0.016028 0.069888 -0.141484 -0.020928 -0.034339 0.000794 0.288187 0.279036 0.000000 0.357910 0.000000 0.487202 0.000000 -0.001695 0.000000 -0.003567 0.000000 -0.003319 0.000000 0.001299 0.000000 10.1 0.08549 0.089356 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.001082 0.000000 0.004199 0.000000 0.058565 0.000000 0.007969 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.264916 0.000000 0.380311 0.000000 0.606682 0.000000 -0.000315 0.000000 -0.000811 0.000000 -0.000979 0.000000 0.000454 11.1 0.00678 0.496372 -0.007686 0.024397 -0.260559 0.224876 0.052916 -0.186539 -0.140947 -0.006760 0.000000 0.003619 0.000000 -0.010537 0.000000 0.020123 0.000000 0.035502 -0.179009 0.251186 -0.540939 0.486023 0.040523 -0.021877 0.060350 0.154703 -0.305600 -0.072443 0.952155 0.000000 -0.240405 0.000000 -0.198329 0.000000 -0.007037 0.000000 -0.012081 0.000000 -0.006431 0.000000 0.000819 0.000000 12.1 0.00342 0.428914 0.010328 -0.053335 0.210996 0.127308 -0.059450 0.219356 0.541172 0.004207 0.000000 -0.029179 0.000000 0.101642 0.000000 0.002473 0.000000 -0.038367 0.118109 -0.112793 0.027484 0.226262 -0.651365 -0.002286 -0.275876 -0.581367 1.361559 -0.203768 0.394669 0.000000 -0.367342 0.000000 -0.078913 0.000000 -0.004523 0.000000 0.019317 0.000000 0.052145 0.000000 -0.027706 0.000000 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 1.2 2.00000 -1.552211 0.998352 0.009021 -0.001176 -0.000878 -0.000166 0.000179 0.000105 0.000000 0.000023 0.000055 -0.000061 0.000024 0.000003 0.000051 0.000097 -0.000007 0.000000 -0.000023 0.000000 -0.000034 0.000000 0.000018 0.000000 2.2 2.00000 -1.160828 -0.000129 -0.000147 0.003783 0.000069 -0.000226 0.002599 -0.000153 0.000000 0.470512 0.483794 0.132885 -0.010680 0.001102 -0.000234 0.002886 -0.000083 0.000000 -0.000166 0.000000 -0.000108 0.000000 0.000017 0.000000 3.2 0.23419 0.021138 -0.047164 0.116042 0.200572 0.000555 0.017772 0.054570 0.014529 0.000000 -0.097229 -0.195683 0.134295 0.765021 -0.037259 -0.066743 -0.061106 0.000783 0.000000 0.001921 0.000000 0.002152 0.000000 -0.000938 0.000000 4.2 0.12605 0.061588 0.070353 -0.197685 -0.453200 0.000189 -0.013753 -0.042077 -0.011026 0.000000 -0.049625 -0.097367 0.057466 0.549289 0.193812 0.278856 0.287036 -0.000221 0.000000 -0.000597 0.000000 -0.000826 0.000000 0.000431 0.000000 5.2 0.04488 0.109646 -0.068578 0.202410 0.766974 -0.000488 -0.017987 0.020281 -0.006303 0.000000 0.027845 0.058409 -0.041664 -0.392589 0.322548 0.405112 0.358825 0.000685 0.000000 0.001474 0.000000 0.001369 0.000000 -0.000516 0.000000 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 1.3 2.00000 -1.552211 0.998352 0.009021 -0.001176 -0.000878 -0.000166 0.000179 0.000105 0.000000 0.000023 0.000055 -0.000061 0.000024 0.000003 0.000051 0.000097 -0.000007 0.000000 -0.000023 0.000000 -0.000034 0.000000 0.000018 0.000000 2.3 2.00000 -1.160828 -0.000129 -0.000147 0.003783 0.000069 -0.000226 0.002599 -0.000153 0.000000 0.470512 0.483794 0.132885 -0.010680 0.001102 -0.000234 0.002886 -0.000083 0.000000 -0.000166 0.000000 -0.000108 0.000000 0.000017 0.000000 3.3 0.23419 0.021138 -0.047164 0.116042 0.200572 0.000555 0.017772 0.054570 0.014529 0.000000 -0.097229 -0.195683 0.134295 0.765021 -0.037259 -0.066743 -0.061106 0.000783 0.000000 0.001921 0.000000 0.002152 0.000000 -0.000938 0.000000 4.3 0.12605 0.061588 0.070353 -0.197685 -0.453200 0.000189 -0.013753 -0.042077 -0.011026 0.000000 -0.049625 -0.097367 0.057466 0.549289 0.193812 0.278856 0.287036 -0.000221 0.000000 -0.000597 0.000000 -0.000826 0.000000 0.000431 0.000000 5.3 0.04488 0.109646 -0.068578 0.202410 0.766975 -0.000488 -0.017987 0.020281 -0.006303 0.000000 0.027845 0.058409 -0.041664 -0.392589 0.322548 0.405112 0.358825 0.000685 0.000000 0.001474 0.000000 0.001369 0.000000 -0.000516 0.000000 1 3d2- 1 3d2- 1 3d2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- 2 4f2- 2 4f2- 1.4 0.08549 0.089356 0.001082 0.004199 0.058564 0.007969 0.264916 0.380311 0.606682 -0.000315 -0.000811 -0.000979 0.000454 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 Natural orbital dump (state averaged) at molpro section 7100.2 (Orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 19.61 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 1380 JKOP 2 4 0.49 700 1000 2100 7100 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL MULTI HF INT CPU TIMES * 930.83 919.23 0.99 10.14 REAL TIME * 1055.07 SEC DISK USED * 131.92 MB ********************************************************************************************************************************** SETTING R0 = 4.02000000 SETTING STEP = 0.02000000 DO I = 1.00000000 SETTING R = 4.02000000 SETTING DIST(1) = 4.02000000 Geometry recognized as XYZ Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 NA 11.00 0.000000000 0.000000000 0.000000000 2 YB 10.00 0.000000000 0.000000000 7.596699048 Bond lengths in Bohr (Angstrom) 1-2 7.596699048 ( 4.020000000) YB CORE POTENTIAL g POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - g POTENTIAL POWERS 2 2 2 2 EXPONENTIALS 9.043610 4.518599 1.499985 0.4943862 COEFFICIENTS 592.0684 -37.94069 1.9534980E-02 -2.3856037E-02 p - g POTENTIAL POWERS 2 2 2 2 EXPONENTIALS 7.564260 3.811792 1.199008 0.3986555 COEFFICIENTS 334.8455 -13.86382 6.6082454E-02 -4.0080801E-02 d - g POTENTIAL POWERS 2 2 2 2 EXPONENTIALS 4.739704 2.382664 1.100005 0.2974499 COEFFICIENTS 90.54008 -6.633788 6.0046297E-03 -1.3732009E-02 f - g POTENTIAL POWERS 2 EXPONENTIALS 0.2456369 COEFFICIENTS 1.442731 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A1 1 1s 9993.200000 0.001938 1499.890000 0.014807 341.951000 0.072706 94.679700 0.252629 29.734500 0.493242 10.006300 0.313169 2.1 A1 1 1s 150.963000 -0.003542 35.587800 -0.043959 11.168300 -0.109752 3.902010 0.187398 1.381770 0.646699 0.466382 0.306058 3.1 A1 1 1s 0.497966 -0.248503 0.084353 -0.131704 0.066635 1.233520 4.1 A1 1 1s 0.025954 1.000000 5.1 A1 1 2pz 150.963000 0.005002 35.587800 0.035511 11.168300 0.142825 3.902010 0.338620 1.381770 0.451579 0.466382 0.273271 6.1 A1 1 2pz 0.497966 -0.023023 0.084353 0.950359 0.066635 0.059858 7.1 A1 1 2pz 0.025954 1.000000 8.1 A1 1 3d0 0.700000 1.000000 9.1 A1 1 3d2+ 0.700000 1.000000 10.1 A1 1 3d0 0.175000 1.000000 11.1 A1 1 3d2+ 0.175000 1.000000 12.1 A1 1 3d0 0.043750 1.000000 13.1 A1 1 3d2+ 0.043750 1.000000 14.1 A1 1 4f0 0.150000 1.000000 15.1 A1 1 4f2+ 0.150000 1.000000 16.1 A1 2 1s 12.222735 1.000000 17.1 A1 2 1s 8.147737 1.000000 18.1 A1 2 1s 5.078666 1.000000 19.1 A1 2 1s 0.734744 1.000000 20.1 A1 2 1s 0.319998 1.000000 21.1 A1 2 1s 0.070091 1.000000 22.1 A1 2 1s 0.027363 1.000000 23.1 A1 2 2pz 5.706376 1.193125 5.021693 -1.580640 0.913209 1.167384 24.1 A1 2 2pz 0.392740 1.000000 25.1 A1 2 2pz 0.148453 1.000000 26.1 A1 2 2pz 0.036586 1.000000 27.1 A1 2 3d0 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 28.1 A1 2 3d2+ 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 29.1 A1 2 3d0 0.127548 1.000000 30.1 A1 2 3d2+ 0.127548 1.000000 31.1 A1 2 3d0 0.038334 1.000000 32.1 A1 2 3d2+ 0.038334 1.000000 33.1 A1 2 4f0 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 34.1 A1 2 4f2+ 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 35.1 A1 2 4f0 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 36.1 A1 2 4f2+ 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 37.1 A1 2 4f0 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 38.1 A1 2 4f2+ 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 39.1 A1 2 4f0 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 40.1 A1 2 4f2+ 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 1.2 B1 1 2px 150.963000 0.005002 35.587800 0.035511 11.168300 0.142825 3.902010 0.338620 1.381770 0.451579 0.466382 0.273271 2.2 B1 1 2px 0.497966 -0.023023 0.084353 0.950359 0.066635 0.059858 3.2 B1 1 2px 0.025954 1.000000 4.2 B1 1 3d1+ 0.700000 1.000000 5.2 B1 1 3d1+ 0.175000 1.000000 6.2 B1 1 3d1+ 0.043750 1.000000 7.2 B1 1 4f1+ 0.150000 1.000000 8.2 B1 1 4f3+ 0.150000 1.000000 9.2 B1 2 2px 5.706376 1.193125 5.021693 -1.580640 0.913209 1.167384 10.2 B1 2 2px 0.392740 1.000000 11.2 B1 2 2px 0.148453 1.000000 12.2 B1 2 2px 0.036586 1.000000 13.2 B1 2 3d1+ 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 14.2 B1 2 3d1+ 0.127548 1.000000 15.2 B1 2 3d1+ 0.038334 1.000000 16.2 B1 2 4f1+ 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 17.2 B1 2 4f3+ 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 18.2 B1 2 4f1+ 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 19.2 B1 2 4f3+ 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 20.2 B1 2 4f1+ 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 21.2 B1 2 4f3+ 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 22.2 B1 2 4f1+ 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 23.2 B1 2 4f3+ 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 1.3 B2 1 2py 150.963000 0.005002 35.587800 0.035511 11.168300 0.142825 3.902010 0.338620 1.381770 0.451579 0.466382 0.273271 2.3 B2 1 2py 0.497966 -0.023023 0.084353 0.950359 0.066635 0.059858 3.3 B2 1 2py 0.025954 1.000000 4.3 B2 1 3d1- 0.700000 1.000000 5.3 B2 1 3d1- 0.175000 1.000000 6.3 B2 1 3d1- 0.043750 1.000000 7.3 B2 1 4f1- 0.150000 1.000000 8.3 B2 1 4f3- 0.150000 1.000000 9.3 B2 2 2py 5.706376 1.193125 5.021693 -1.580640 0.913209 1.167384 10.3 B2 2 2py 0.392740 1.000000 11.3 B2 2 2py 0.148453 1.000000 12.3 B2 2 2py 0.036586 1.000000 13.3 B2 2 3d1- 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 14.3 B2 2 3d1- 0.127548 1.000000 15.3 B2 2 3d1- 0.038334 1.000000 16.3 B2 2 4f1- 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 17.3 B2 2 4f3- 142.029300 0.005957 51.086200 0.053180 22.874100 0.178076 10.502500 0.300600 4.787200 0.350342 2.108800 0.297764 0.860900 0.188153 0.306000 0.073278 18.3 B2 2 4f1- 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 19.3 B2 2 4f3- 142.029300 -0.006919 51.086200 -0.061411 22.874100 -0.209551 10.502500 -0.317706 4.787200 -0.176046 2.108800 0.267158 0.860900 0.500503 0.306000 0.298717 20.3 B2 2 4f1- 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 21.3 B2 2 4f3- 142.029300 0.007761 51.086200 0.069674 22.874100 0.242106 10.502500 0.304367 4.787200 -0.159669 2.108800 -0.662576 0.860900 0.173811 0.306000 0.674477 22.3 B2 2 4f1- 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 23.3 B2 2 4f3- 142.029300 0.009217 51.086200 0.092048 22.874100 0.306778 10.502500 0.323257 4.787200 -0.845264 2.108800 -0.001500 0.860900 0.936532 0.306000 -0.838250 1.4 A2 1 3d2- 0.700000 1.000000 2.4 A2 1 3d2- 0.175000 1.000000 3.4 A2 1 3d2- 0.043750 1.000000 4.4 A2 1 4f2- 0.150000 1.000000 5.4 A2 2 3d2- 3.439423 -0.073507 1.142757 0.339878 0.417754 0.767804 6.4 A2 2 3d2- 0.127548 1.000000 7.4 A2 2 3d2- 0.038334 1.000000 8.4 A2 2 4f2- 142.029300 0.005957 -0.006919 0.007761 0.009217 9.4 A2 51.086200 0.053180 -0.061411 0.069674 0.092048 10.4 A2 22.874100 0.178076 -0.209551 0.242106 0.306778 11.4 A2 10.502500 0.300600 -0.317706 0.304367 0.323257 4.787200 0.350342 -0.176046 -0.159669 -0.845264 2.108800 0.297764 0.267158 -0.662576 -0.001500 0.860900 0.188153 0.500503 0.173811 0.936532 0.306000 0.073278 0.298717 0.674477 -0.838250 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 209 NUMBER OF SYMMETRY AOS: 174 NUMBER OF CONTRACTIONS: 97 ( 40A1 + 23B1 + 23B2 + 11A2 ) NUMBER OF CORE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 14 ( 7A1 + 3B1 + 3B2 + 1A2 ) NUCLEAR REPULSION ENERGY 14.47997338 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 Eigenvalues of metric 1 0.168E-02 0.279E-02 0.260E-01 0.452E-01 0.742E-01 0.102E+00 0.177E+00 0.207E+00 2 0.496E-01 0.904E-01 0.307E+00 0.337E+00 0.376E+00 0.497E+00 0.900E+00 0.930E+00 3 0.496E-01 0.904E-01 0.307E+00 0.337E+00 0.376E+00 0.497E+00 0.900E+00 0.930E+00 4 0.291E+00 0.387E+00 0.752E+00 0.977E+00 0.997E+00 0.100E+01 0.100E+01 0.100E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 13.631 MB (compressed) written to integral file ( 38.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2971657. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2971657 RECORD LENGTH: 524288 Memory used in sort: 3.53 MW SORT1 READ 4371118. AND WROTE 2061267. INTEGRALS IN 6 RECORDS. CPU TIME: 0.28 SEC, REAL TIME: 0.33 SEC SORT2 READ 2061267. AND WROTE 2971657. INTEGRALS IN 52 RECORDS. CPU TIME: 0.33 SEC, REAL TIME: 0.38 SEC FILE SIZES: FILE 1: 16.5 MBYTE, FILE 4: 25.2 MBYTE, TOTAL: 41.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 11.37 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 0.49 700 1000 2100 7100 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL INT MULTI HF INT CPU TIMES * 938.77 7.93 919.23 0.99 10.14 REAL TIME * 1063.65 SEC DISK USED * 131.92 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 8 ( 4 2 2 0 ) Number of active orbitals: 15 ( 8 3 3 1 ) Number of external orbitals: 74 ( 28 18 18 10 ) State symmetry 1 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=1 Number of states: 7 Number of CSFs: 7050 (12016 determinants, 47775 intermediate states) State symmetry 2 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=2 Number of states: 4 Number of CSFs: 6810 (11931 determinants, 47775 intermediate states) State symmetry 3 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=3 Number of states: 4 Number of CSFs: 6810 (11931 determinants, 47775 intermediate states) State symmetry 4 Number of electrons: 5 Spin symmetry=Doublet Space symmetry=4 Number of states: 3 Number of CSFs: 6630 (11897 determinants, 47775 intermediate states) State symmetry 5 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=1 Number of states: 4 Number of CSFs: 4244 (4966 determinants, 20475 intermediate states) State symmetry 6 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=2 Number of states: 4 Number of CSFs: 4380 (5121 determinants, 20475 intermediate states) State symmetry 7 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=3 Number of states: 4 Number of CSFs: 4380 (5121 determinants, 20475 intermediate states) State symmetry 8 Number of electrons: 5 Spin symmetry=Quartet Space symmetry=4 Number of states: 3 Number of CSFs: 4468 (5267 determinants, 20475 intermediate states) Molecular orbitals read from record 7100.2 Type=MCSCF/NATURAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 Wavefunction dump at record 1.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.03030 0.03030 0.03030 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 2: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 3: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 4: 0.03030 0.03030 0.03030 Weight factors for state symmetry 5: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 6: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 7: 0.03030 0.03030 0.03030 0.03030 Weight factors for state symmetry 8: 0.03030 0.03030 0.03030 Number of orbital rotations: 570 ( 44 Core/Active 184 Core/Virtual 0 Active/Active 342 Active/Virtual) Total number of variables: 292454 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 33 184 0 -194.41095228 -194.41095274 -0.00000046 0.00361189 0.00000000 0.00132997 0.12D-01 115.71 2 35 186 0 -194.41095275 -194.41095250 0.00000026 0.00002229 0.00000000 0.00400666 0.56D-02 244.00 3 36 185 0 -194.41095288 -194.41095298 -0.00000010 0.00003054 0.00000000 0.00411515 0.62D-02 377.26 4 35 182 0 -194.41095303 -194.41095299 0.00000005 0.00002717 0.00000000 0.00747432 0.82D-02 508.33 5 36 188 0 -194.41095327 -194.41095356 -0.00000029 0.00003520 0.00000000 0.00756556 0.12D-01 637.66 6 35 189 0 -194.41095380 -194.41095447 -0.00000067 0.00005799 0.00000000 0.01610463 0.24D-01 769.64 7 37 189 0 -194.41095581 -194.41094187 0.00001394 0.00012269 0.00000000 0.05430273 0.31D-01 912.98 8 47 200 0 -194.41096130 -194.41107489 -0.00011359 0.00026734 0.00000000 0.13524281 0.22D+00 1051.95 9 45 208 0 -194.41118582 -194.41592851 -0.00474269 0.00141256 0.00000000 0.01506143 0.10D+01 1196.10 10 41 198 0 -194.41590884 -194.41591983 -0.00001099 0.00130415 0.00000000 0.00402495 0.54D-01 1321.80 11 43 186 0 -194.41591988 -194.41591998 -0.00000009 0.00002166 0.00000000 0.00182035 0.92D-02 1440.48 12 42 163 0 -194.41591999 -194.41592000 -0.00000001 0.00000904 0.00000000 0.00080140 0.25D-02 1556.42 13 42 126 0 -194.41592001 -194.41592001 0.00000000 0.00000408 0.00000000 0.00082910 0.13D-02 1640.43 14 50 103 0 -194.41592001 -194.41592001 0.00000000 0.00000232 0.00000000 0.00054183 0.50D-03 1703.60 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.17D-05 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -194.520594770801 Nuclear energy 14.47997338 Kinetic energy 173.43094674 One electron energy -309.96841333 Two electron energy 100.96784518 Virial ratio 2.12160257 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.14193463 Dipole moment /Debye 0.00000000 0.00000000 -0.36073822 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -194.468962709643 Nuclear energy 14.47997338 Kinetic energy 173.41656792 One electron energy -309.67400528 Two electron energy 100.72506919 Virial ratio 2.12139783 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.13187006 Dipole moment /Debye 0.00000000 0.00000000 0.33515830 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -194.445653996506 Nuclear energy 14.47997338 Kinetic energy 173.47066287 One electron energy -309.78508182 Two electron energy 100.85945444 Virial ratio 2.12091377 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.89629349 Dipole moment /Debye 0.00000000 0.00000000 -2.27800161 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -194.426926197607 Nuclear energy 14.47997338 Kinetic energy 173.53303321 One electron energy -310.02014129 Two electron energy 101.11324171 Virial ratio 2.12040297 !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.51503194 Dipole moment /Debye 0.00000000 0.00000000 -1.30899487 Results for state 5.1 ===================== !MCSCF STATE 5.1 Energy -194.425321308198 Nuclear energy 14.47997338 Kinetic energy 173.48797936 One electron energy -309.74878344 Two electron energy 100.84348875 Virial ratio 2.12068468 !MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 -1.77595335 Dipole moment /Debye 0.00000000 0.00000000 -4.51372752 Results for state 6.1 ===================== !MCSCF STATE 6.1 Energy -194.394322921912 Nuclear energy 14.47997338 Kinetic energy 173.51300985 One electron energy -309.44376984 Two electron energy 100.56947353 Virial ratio 2.12034437 !MCSCF STATE 6.1 Dipole moment 0.00000000 0.00000000 -1.76278223 Dipole moment /Debye 0.00000000 0.00000000 -4.48025205 Results for state 7.1 ===================== !MCSCF STATE 7.1 Energy -194.390004110226 Nuclear energy 14.47997338 Kinetic energy 173.47293446 One electron energy -309.43655598 Two electron energy 100.56657849 Virial ratio 2.12057829 !MCSCF STATE 7.1 Dipole moment 0.00000000 0.00000000 -0.00345250 Dipole moment /Debye 0.00000000 0.00000000 -0.00877481 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -194.475748396965 Nuclear energy 14.47997338 Kinetic energy 173.34263302 One electron energy -309.51640717 Two electron energy 100.56068539 Virial ratio 2.12191528 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.05686467 Dipole moment /Debye 0.00000000 0.00000000 -5.22768612 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -194.448094721763 Nuclear energy 14.47997338 Kinetic energy 173.41029974 One electron energy -309.52093909 Two electron energy 100.59287099 Virial ratio 2.12131802 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -2.23370111 Dipole moment /Debye 0.00000000 0.00000000 -5.67713007 Results for state 3.2 ===================== !MCSCF STATE 3.2 Energy -194.404835015117 Nuclear energy 14.47997338 Kinetic energy 173.41095697 One electron energy -309.25920296 Two electron energy 100.37439457 Virial ratio 2.12106431 !MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 0.42968797 Dipole moment /Debye 0.00000000 0.00000000 1.09208635 Results for state 4.2 ===================== !MCSCF STATE 4.2 Energy -194.391851903971 Nuclear energy 14.47997338 Kinetic energy 173.41153692 One electron energy -309.25127809 Two electron energy 100.37945280 Virial ratio 2.12098569 !MCSCF STATE 4.2 Dipole moment 0.00000000 0.00000000 -0.30555838 Dipole moment /Debye 0.00000000 0.00000000 -0.77660107 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -194.475748396969 Nuclear energy 14.47997338 Kinetic energy 173.34263302 One electron energy -309.51640717 Two electron energy 100.56068539 Virial ratio 2.12191528 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -2.05686467 Dipole moment /Debye 0.00000000 0.00000000 -5.22768612 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -194.448094721770 Nuclear energy 14.47997338 Kinetic energy 173.41029974 One electron energy -309.52093909 Two electron energy 100.59287099 Virial ratio 2.12131802 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -2.23370111 Dipole moment /Debye 0.00000000 0.00000000 -5.67713006 Results for state 3.3 ===================== !MCSCF STATE 3.3 Energy -194.404835015111 Nuclear energy 14.47997338 Kinetic energy 173.41095697 One electron energy -309.25920296 Two electron energy 100.37439457 Virial ratio 2.12106431 !MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 0.42968797 Dipole moment /Debye 0.00000000 0.00000000 1.09208634 Results for state 4.3 ===================== !MCSCF STATE 4.3 Energy -194.391851903969 Nuclear energy 14.47997338 Kinetic energy 173.41153692 One electron energy -309.25127809 Two electron energy 100.37945280 Virial ratio 2.12098569 !MCSCF STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.30555838 Dipole moment /Debye 0.00000000 0.00000000 -0.77660107 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -194.425321307164 Nuclear energy 14.47997338 Kinetic energy 173.48797950 One electron energy -309.74878386 Two electron energy 100.84348917 Virial ratio 2.12068468 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.77595306 Dipole moment /Debye 0.00000000 0.00000000 -4.51372677 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -194.394322920965 Nuclear energy 14.47997338 Kinetic energy 173.51300995 One electron energy -309.44377013 Two electron energy 100.56947383 Virial ratio 2.12034436 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -1.76278209 Dipole moment /Debye 0.00000000 0.00000000 -4.48025171 Results for state 3.4 ===================== !MCSCF STATE 3.4 Energy -194.374516684326 Nuclear energy 14.47997338 Kinetic energy 173.38620156 One electron energy -308.99412570 Two electron energy 100.13963564 Virial ratio 2.12104951 !MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 -2.12694130 Dipole moment /Debye 0.00000000 0.00000000 -5.40579147 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -194.432991107269 Nuclear energy 14.47997338 Kinetic energy 173.47576835 One electron energy -309.57918373 Two electron energy 100.66621924 Virial ratio 2.12080778 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 2.59978226 Dipole moment /Debye 0.00000000 0.00000000 6.60755461 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -194.406401116787 Nuclear energy 14.47997338 Kinetic energy 173.58013314 One electron energy -309.82315507 Two electron energy 100.93678058 Virial ratio 2.11998071 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.37411828 Dipole moment /Debye 0.00000000 0.00000000 -3.49243155 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -194.398960197561 Nuclear energy 14.47997338 Kinetic energy 173.55312407 One electron energy -309.63832684 Two electron energy 100.75939326 Virial ratio 2.12011213 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.27796310 Dipole moment /Debye 0.00000000 0.00000000 -3.24804546 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -194.369314773826 Nuclear energy 14.47997338 Kinetic energy 173.40225355 One electron energy -309.05565486 Two electron energy 100.20636670 Virial ratio 2.12091574 !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -1.94353474 Dipole moment /Debye 0.00000000 0.00000000 -4.93964902 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -194.452593793151 Nuclear energy 14.47997338 Kinetic energy 173.39612855 One electron energy -309.43146752 Two electron energy 100.49890035 Virial ratio 2.12143561 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.79870899 Dipole moment /Debye 0.00000000 0.00000000 -2.02998280 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -194.413637807909 Nuclear energy 14.47997338 Kinetic energy 173.48805811 One electron energy -309.52337610 Two electron energy 100.62976491 Virial ratio 2.12061683 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.59967659 Dipole moment /Debye 0.00000000 0.00000000 -4.06570602 Results for state 3.2 ===================== !MCSCF STATE 3.2 Energy -194.386894846849 Nuclear energy 14.47997338 Kinetic energy 173.36622705 One electron energy -308.91928654 Two electron energy 100.05241832 Virial ratio 2.12125007 !MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 0.90052215 Dipole moment /Debye 0.00000000 0.00000000 2.28874907 Results for state 4.2 ===================== !MCSCF STATE 4.2 Energy -194.364574179687 Nuclear energy 14.47997338 Kinetic energy 173.48810910 One electron energy -309.41714926 Two electron energy 100.57260170 Virial ratio 2.12033369 !MCSCF STATE 4.2 Dipole moment 0.00000000 0.00000000 -1.91721964 Dipole moment /Debye 0.00000000 0.00000000 -4.87276709 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -194.452593793152 Nuclear energy 14.47997338 Kinetic energy 173.39612855 One electron energy -309.43146752 Two electron energy 100.49890035 Virial ratio 2.12143561 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.79870899 Dipole moment /Debye 0.00000000 0.00000000 -2.02998280 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -194.413637807908 Nuclear energy 14.47997338 Kinetic energy 173.48805811 One electron energy -309.52337610 Two electron energy 100.62976491 Virial ratio 2.12061683 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.59967659 Dipole moment /Debye 0.00000000 0.00000000 -4.06570602 Results for state 3.3 ===================== !MCSCF STATE 3.3 Energy -194.386894846845 Nuclear energy 14.47997338 Kinetic energy 173.36622705 One electron energy -308.91928654 Two electron energy 100.05241832 Virial ratio 2.12125007 !MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 0.90052214 Dipole moment /Debye 0.00000000 0.00000000 2.28874907 Results for state 4.3 ===================== !MCSCF STATE 4.3 Energy -194.364574179689 Nuclear energy 14.47997338 Kinetic energy 173.48810910 One electron energy -309.41714926 Two electron energy 100.57260170 Virial ratio 2.12033369 !MCSCF STATE 4.3 Dipole moment 0.00000000 0.00000000 -1.91721964 Dipole moment /Debye 0.00000000 0.00000000 -4.87276709 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -194.407009939375 Nuclear energy 14.47997338 Kinetic energy 173.29156897 One electron energy -308.87460012 Two electron energy 99.98761680 Virial ratio 2.12184921 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.73466998 Dipole moment /Debye 0.00000000 0.00000000 -4.40880252 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -194.398960201075 Nuclear energy 14.47997338 Kinetic energy 173.55312421 One electron energy -309.63832722 Two electron energy 100.75939363 Virial ratio 2.12011213 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -1.27796290 Dipole moment /Debye 0.00000000 0.00000000 -3.24804495 Results for state 3.4 ===================== !MCSCF STATE 3.4 Energy -194.369314775450 Nuclear energy 14.47997338 Kinetic energy 173.40225356 One electron energy -309.05565486 Two electron energy 100.20636670 Virial ratio 2.12091574 !MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 -1.94353489 Dipole moment /Debye 0.00000000 0.00000000 -4.93964940 State-averaged charge density matrix saved on record 1.2 (density set 1) !MCSCF trans <1.2|DMX|1.1> -0.061608855180 au = -0.156583834150 Debye !MCSCF trans <1.2|DMX|2.1> 0.257830715621 au = 0.655297390209 Debye !MCSCF trans <1.2|DMX|3.1> 0.315168283704 au = 0.801025406496 Debye !MCSCF trans <1.2|DMX|4.1> 0.842626494037 au = 2.141602644716 Debye !MCSCF trans <1.2|DMX|5.1> -0.959477658865 au = -2.438589228219 Debye !MCSCF trans <1.2|DMX|6.1> 0.336374830621 au = 0.854923542011 Debye !MCSCF trans <1.2|DMX|7.1> -0.016157620318 au = -0.041065884647 Debye !MCSCF trans <2.2|DMX|1.1> 0.683746634512 au = 1.737796771343 Debye !MCSCF trans <2.2|DMX|2.1> 0.270359894390 au = 0.687141300383 Debye !MCSCF trans <2.2|DMX|3.1> -0.225021241629 au = -0.571909487300 Debye !MCSCF trans <2.2|DMX|4.1> 0.111986136325 au = 0.284621724361 Debye !MCSCF trans <2.2|DMX|5.1> -0.689166535920 au = -1.751571884363 Debye !MCSCF trans <2.2|DMX|6.1> 0.433775896099 au = 1.102476142008 Debye !MCSCF trans <2.2|DMX|7.1> 0.017627169460 au = 0.044800861355 Debye !MCSCF trans <3.2|DMX|1.1> -1.422182343830 au = -3.614590201431 Debye !MCSCF trans <3.2|DMX|2.1> -0.142283610372 au = -0.361625178451 Debye !MCSCF trans <3.2|DMX|3.1> -0.062110607895 au = -0.157859078813 Debye !MCSCF trans <3.2|DMX|4.1> 0.200276086105 au = 0.509017694923 Debye !MCSCF trans <3.2|DMX|5.1> -0.116835800971 au = -0.296947535032 Debye !MCSCF trans <3.2|DMX|6.1> 0.260254838526 au = 0.661458492501 Debye !MCSCF trans <3.2|DMX|7.1> 0.362738305304 au = 0.921928421995 Debye !MCSCF trans <4.2|DMX|1.1> -2.985675129066 au = -7.588332194531 Debye !MCSCF trans <4.2|DMX|2.1> 0.027393107602 au = 0.069621774419 Debye !MCSCF trans <4.2|DMX|3.1> 0.087608935134 au = 0.222665117357 Debye !MCSCF trans <4.2|DMX|4.1> -0.299103696770 au = -0.760195973637 Debye !MCSCF trans <4.2|DMX|5.1> 0.170366891750 au = 0.433001084735 Debye !MCSCF trans <4.2|DMX|6.1> 0.015736268277 au = 0.039994984727 Debye !MCSCF trans <4.2|DMX|7.1> 0.011947662912 au = 0.030365941105 Debye !MCSCF trans <1.4|DMX|1.3> -0.959477349229 au = -2.438588441254 Debye !MCSCF trans <1.4|DMX|2.3> -0.689166882679 au = -1.751572765680 Debye !MCSCF trans <1.4|DMX|3.3> -0.116835837887 au = -0.296947628857 Debye !MCSCF trans <1.4|DMX|4.3> 0.170367022108 au = 0.433001416049 Debye !MCSCF trans <2.4|DMX|1.3> 0.336375076228 au = 0.854924166239 Debye !MCSCF trans <2.4|DMX|2.3> 0.433775728312 au = 1.102475715562 Debye !MCSCF trans <2.4|DMX|3.3> 0.260254982393 au = 0.661458858149 Debye !MCSCF trans <2.4|DMX|4.3> 0.015736182144 au = 0.039994765815 Debye !MCSCF trans <3.4|DMX|1.3> -0.498623391142 au = -1.267291238457 Debye !MCSCF trans <3.4|DMX|2.3> 0.613438406251 au = 1.559102784561 Debye !MCSCF trans <3.4|DMX|3.3> 0.152707908657 au = 0.388119366483 Debye !MCSCF trans <3.4|DMX|4.3> -0.102365455770 au = -0.260169995075 Debye !MCSCF trans <1.2|DMX|1.1> 0.374032306413 au = 0.950633029334 Debye !MCSCF trans <1.2|DMX|2.1> 1.009986139349 au = 2.566960572046 Debye !MCSCF trans <1.2|DMX|3.1> -1.252456440739 au = -3.183218240654 Debye !MCSCF trans <1.2|DMX|4.1> -1.771156051867 au = -4.501534798304 Debye !MCSCF trans <2.2|DMX|1.1> 0.285350408004 au = 0.725240889976 Debye !MCSCF trans <2.2|DMX|2.1> -0.129276920800 au = -0.328567636367 Debye !MCSCF trans <2.2|DMX|3.1> -0.599085338798 au = -1.522623315382 Debye !MCSCF trans <2.2|DMX|4.1> 0.060503935728 au = 0.153775592967 Debye !MCSCF trans <3.2|DMX|1.1> 0.154602455540 au = 0.392934508952 Debye !MCSCF trans <3.2|DMX|2.1> -0.360921032582 au = -0.917309677990 Debye !MCSCF trans <3.2|DMX|3.1> 0.235196224222 au = 0.597770019558 Debye !MCSCF trans <3.2|DMX|4.1> 0.422040400560 au = 1.072649441256 Debye !MCSCF trans <4.2|DMX|1.1> -0.545750117927 au = -1.387067584721 Debye !MCSCF trans <4.2|DMX|2.1> -0.123925244510 au = -0.314965922942 Debye !MCSCF trans <4.2|DMX|3.1> 0.117541722583 au = 0.298741691282 Debye !MCSCF trans <4.2|DMX|4.1> -0.050447357849 au = -0.128215995762 Debye !MCSCF trans <1.4|DMX|1.3> -0.061302251258 au = -0.155804575753 Debye !MCSCF trans <1.4|DMX|2.3> -0.156023321548 au = -0.396545753581 Debye !MCSCF trans <1.4|DMX|3.3> 0.327780915544 au = 0.833081419329 Debye !MCSCF trans <1.4|DMX|4.3> 0.850511031664 au = 2.161641827856 Debye !MCSCF trans <2.4|DMX|1.3> -1.252456202530 au = -3.183217635226 Debye !MCSCF trans <2.4|DMX|2.3> -0.599085704216 au = -1.522624244120 Debye !MCSCF trans <2.4|DMX|3.3> 0.235196299149 au = 0.597770209990 Debye !MCSCF trans <2.4|DMX|4.3> 0.117541662503 au = 0.298741538584 Debye !MCSCF trans <3.4|DMX|1.3> -1.771155827107 au = -4.501534227059 Debye !MCSCF trans <3.4|DMX|2.3> 0.060503941993 au = 0.153775608890 Debye !MCSCF trans <3.4|DMX|3.3> 0.422040364241 au = 1.072649348947 Debye !MCSCF trans <3.4|DMX|4.3> -0.050447054555 au = -0.128215224915 Debye !MCSCF trans <1.3|DMY|1.1> -0.061608855710 au = -0.156583835495 Debye !MCSCF trans <1.3|DMY|2.1> 0.257830715796 au = 0.655297390653 Debye !MCSCF trans <1.3|DMY|3.1> 0.315168283775 au = 0.801025406676 Debye !MCSCF trans <1.3|DMY|4.1> 0.842626493958 au = 2.141602644514 Debye !MCSCF trans <1.3|DMY|5.1> 0.959477658833 au = 2.438589228137 Debye !MCSCF trans <1.3|DMY|6.1> -0.336374830437 au = -0.854923541542 Debye !MCSCF trans <1.3|DMY|7.1> -0.016157620478 au = -0.041065885054 Debye !MCSCF trans <2.3|DMY|1.1> 0.683746635192 au = 1.737796773072 Debye !MCSCF trans <2.3|DMY|2.1> 0.270359893857 au = 0.687141299028 Debye !MCSCF trans <2.3|DMY|3.1> -0.225021241550 au = -0.571909487100 Debye !MCSCF trans <2.3|DMY|4.1> 0.111986136310 au = 0.284621724324 Debye !MCSCF trans <2.3|DMY|5.1> 0.689166536107 au = 1.751571884840 Debye !MCSCF trans <2.3|DMY|6.1> -0.433775896187 au = -1.102476142232 Debye !MCSCF trans <2.3|DMY|7.1> 0.017627169388 au = 0.044800861173 Debye !MCSCF trans <3.3|DMY|1.1> -1.422182343567 au = -3.614590200763 Debye !MCSCF trans <3.3|DMY|2.1> -0.142283609759 au = -0.361625176892 Debye !MCSCF trans <3.3|DMY|3.1> -0.062110608183 au = -0.157859079546 Debye !MCSCF trans <3.3|DMY|4.1> 0.200276086300 au = 0.509017695417 Debye !MCSCF trans <3.3|DMY|5.1> 0.116835800895 au = 0.296947534840 Debye !MCSCF trans <3.3|DMY|6.1> -0.260254838402 au = -0.661458492187 Debye !MCSCF trans <3.3|DMY|7.1> 0.362738305456 au = 0.921928422382 Debye !MCSCF trans <4.3|DMY|1.1> -2.985675129908 au = -7.588332196671 Debye !MCSCF trans <4.3|DMY|2.1> 0.027393107023 au = 0.069621772947 Debye !MCSCF trans <4.3|DMY|3.1> 0.087608935102 au = 0.222665117275 Debye !MCSCF trans <4.3|DMY|4.1> -0.299103696586 au = -0.760195973170 Debye !MCSCF trans <4.3|DMY|5.1> -0.170366891818 au = -0.433001084906 Debye !MCSCF trans <4.3|DMY|6.1> -0.015736268244 au = -0.039994984644 Debye !MCSCF trans <4.3|DMY|7.1> 0.011947662868 au = 0.030365940993 Debye !MCSCF trans <1.4|DMY|1.2> -0.959477349402 au = -2.438588441693 Debye !MCSCF trans <1.4|DMY|2.2> -0.689166882458 au = -1.751572765119 Debye !MCSCF trans <1.4|DMY|3.2> -0.116835837750 au = -0.296947628508 Debye !MCSCF trans <1.4|DMY|4.2> 0.170367022080 au = 0.433001415979 Debye !MCSCF trans <2.4|DMY|1.2> 0.336375076053 au = 0.854924165794 Debye !MCSCF trans <2.4|DMY|2.2> 0.433775728181 au = 1.102475715230 Debye !MCSCF trans <2.4|DMY|3.2> 0.260254982325 au = 0.661458857977 Debye !MCSCF trans <2.4|DMY|4.2> 0.015736182178 au = 0.039994765900 Debye !MCSCF trans <3.4|DMY|1.2> 0.498623386965 au = 1.267291227842 Debye !MCSCF trans <3.4|DMY|2.2> -0.613438406813 au = -1.559102785987 Debye !MCSCF trans <3.4|DMY|3.2> -0.152707910533 au = -0.388119371253 Debye !MCSCF trans <3.4|DMY|4.2> 0.102365456550 au = 0.260169997059 Debye !MCSCF trans <1.3|DMY|1.1> 0.374032306736 au = 0.950633030155 Debye !MCSCF trans <1.3|DMY|2.1> 1.009986139359 au = 2.566960572073 Debye !MCSCF trans <1.3|DMY|3.1> 1.252456440358 au = 3.183218239685 Debye !MCSCF trans <1.3|DMY|4.1> 1.771156052486 au = 4.501534799877 Debye !MCSCF trans <2.3|DMY|1.1> 0.285350406713 au = 0.725240886694 Debye !MCSCF trans <2.3|DMY|2.1> -0.129276920901 au = -0.328567636624 Debye !MCSCF trans <2.3|DMY|3.1> 0.599085338776 au = 1.522623315326 Debye !MCSCF trans <2.3|DMY|4.1> -0.060503935199 au = -0.153775591623 Debye !MCSCF trans <3.3|DMY|1.1> 0.154602455044 au = 0.392934507690 Debye !MCSCF trans <3.3|DMY|2.1> -0.360921032743 au = -0.917309678399 Debye !MCSCF trans <3.3|DMY|3.1> -0.235196223920 au = -0.597770018791 Debye !MCSCF trans <3.3|DMY|4.1> -0.422040401054 au = -1.072649442511 Debye !MCSCF trans <4.3|DMY|1.1> -0.545750117515 au = -1.387067583674 Debye !MCSCF trans <4.3|DMY|2.1> -0.123925243879 au = -0.314965921337 Debye !MCSCF trans <4.3|DMY|3.1> -0.117541722600 au = -0.298741691325 Debye !MCSCF trans <4.3|DMY|4.1> 0.050447358060 au = 0.128215996297 Debye !MCSCF trans <1.4|DMY|1.2> 0.061302252000 au = 0.155804577637 Debye !MCSCF trans <1.4|DMY|2.2> 0.156023321794 au = 0.396545754205 Debye !MCSCF trans <1.4|DMY|3.2> -0.327780915929 au = -0.833081420307 Debye !MCSCF trans <1.4|DMY|4.2> -0.850511031549 au = -2.161641827563 Debye !MCSCF trans <2.4|DMY|1.2> -1.252456202413 au = -3.183217634930 Debye !MCSCF trans <2.4|DMY|2.2> -0.599085703852 au = -1.522624243197 Debye !MCSCF trans <2.4|DMY|3.2> 0.235196299079 au = 0.597770209814 Debye !MCSCF trans <2.4|DMY|4.2> 0.117541662213 au = 0.298741537847 Debye !MCSCF trans <3.4|DMY|1.2> -1.771155826615 au = -4.501534225809 Debye !MCSCF trans <3.4|DMY|2.2> 0.060503941342 au = 0.153775607236 Debye !MCSCF trans <3.4|DMY|3.2> 0.422040364684 au = 1.072649350073 Debye !MCSCF trans <3.4|DMY|4.2> -0.050447054465 au = -0.128215224687 Debye !MCSCF expec <1.1|DMZ|1.1> -0.141934631975 au = -0.360738221936 Debye !MCSCF trans <2.1|DMZ|1.1> -1.923369987462 au = -4.888398692733 Debye !MCSCF expec <2.1|DMZ|2.1> 0.131870058544 au = 0.335158303394 Debye !MCSCF trans <3.1|DMZ|1.1> -3.673039880580 au = -9.335324699686 Debye !MCSCF trans <3.1|DMZ|2.1> -0.025621520975 au = -0.065119145281 Debye !MCSCF expec <3.1|DMZ|3.1> -0.896293490719 au = -2.278001610142 Debye !MCSCF trans <4.1|DMZ|1.1> 1.128948474461 au = 2.869312863722 Debye !MCSCF trans <4.1|DMZ|2.1> 2.890716529017 au = 7.346987315818 Debye !MCSCF trans <4.1|DMZ|3.1> -1.289557480237 au = -3.277513500621 Debye !MCSCF expec <4.1|DMZ|4.1> -0.515031936952 au = -1.308994870318 Debye !MCSCF expec <5.1|DMZ|5.1> -1.775953350151 au = -4.513727515678 Debye !MCSCF trans <6.1|DMZ|5.1> -0.433695806393 au = -1.102272587613 Debye !MCSCF expec <6.1|DMZ|6.1> -1.762782227655 au = -4.480252054162 Debye !MCSCF trans <7.1|DMZ|1.1> -1.503057566504 au = -3.820141049875 Debye !MCSCF trans <7.1|DMZ|2.1> 2.015332313995 au = 5.122128302603 Debye !MCSCF trans <7.1|DMZ|3.1> -0.850787275377 au = -2.162343923353 Debye !MCSCF trans <7.1|DMZ|4.1> 0.438948972468 au = 1.115623929444 Debye !MCSCF expec <7.1|DMZ|7.1> -0.003452501684 au = -0.008774809230 Debye !MCSCF expec <1.2|DMZ|1.2> -2.056864674123 au = -5.227686118459 Debye !MCSCF trans <2.2|DMZ|1.2> -0.603550139100 au = -1.533970962535 Debye !MCSCF expec <2.2|DMZ|2.2> -2.233701109838 au = -5.677130066742 Debye !MCSCF trans <3.2|DMZ|1.2> 2.707099562781 au = 6.880310106773 Debye !MCSCF trans <3.2|DMZ|2.2> 0.817234169869 au = 2.077066021455 Debye !MCSCF expec <3.2|DMZ|3.2> 0.429687967955 au = 1.092086345595 Debye !MCSCF trans <4.2|DMZ|1.2> -2.026698352953 au = -5.151015999899 Debye !MCSCF trans <4.2|DMZ|2.2> -0.607074741797 au = -1.542929022256 Debye !MCSCF trans <4.2|DMZ|3.2> -0.443271339843 au = -1.126609571919 Debye !MCSCF expec <4.2|DMZ|4.2> -0.305558382449 au = -0.776601073664 Debye !MCSCF expec <1.3|DMZ|1.3> -2.056864673136 au = -5.227686115950 Debye !MCSCF trans <2.3|DMZ|1.3> -0.603550139557 au = -1.533970963696 Debye !MCSCF expec <2.3|DMZ|2.3> -2.233701108631 au = -5.677130063674 Debye !MCSCF trans <3.3|DMZ|1.3> 2.707099563205 au = 6.880310107850 Debye !MCSCF trans <3.3|DMZ|2.3> 0.817234170602 au = 2.077066023319 Debye !MCSCF expec <3.3|DMZ|3.3> 0.429687967148 au = 1.092086343545 Debye !MCSCF trans <4.3|DMZ|1.3> -2.026698351315 au = -5.151015995736 Debye !MCSCF trans <4.3|DMZ|2.3> -0.607074740747 au = -1.542929019588 Debye !MCSCF trans <4.3|DMZ|3.3> -0.443271339689 au = -1.126609571526 Debye !MCSCF expec <4.3|DMZ|4.3> -0.305558382518 au = -0.776601073840 Debye !MCSCF expec <1.4|DMZ|1.4> -1.775953057282 au = -4.513726771327 Debye !MCSCF trans <2.4|DMZ|1.4> -0.433695783077 au = -1.102272528354 Debye !MCSCF expec <2.4|DMZ|2.4> -1.762782092480 au = -4.480251710605 Debye !MCSCF expec <3.4|DMZ|3.4> -2.126941299583 au = -5.405791468193 Debye !MCSCF expec <1.1|DMZ|1.1> 2.599782264817 au = 6.607554608613 Debye !MCSCF trans <2.1|DMZ|1.1> 2.836084647132 au = 7.208136017458 Debye !MCSCF expec <2.1|DMZ|2.1> -1.374118282795 au = -3.492431545186 Debye !MCSCF expec <3.1|DMZ|3.1> -1.277963099819 au = -3.248045455237 Debye !MCSCF trans <4.1|DMZ|3.1> 1.137279749942 au = 2.890487466856 Debye !MCSCF expec <4.1|DMZ|4.1> -1.943534737481 au = -4.939649018088 Debye !MCSCF expec <1.2|DMZ|1.2> -0.798708990362 au = -2.029982795723 Debye !MCSCF trans <2.2|DMZ|1.2> -1.112889367672 au = -2.828497359088 Debye !MCSCF expec <2.2|DMZ|2.2> -1.599676587432 au = -4.065706021086 Debye !MCSCF trans <3.2|DMZ|1.2> -4.099529975216 au = -10.419283394410 Debye !MCSCF trans <3.2|DMZ|2.2> -0.693443713167 au = -1.762442672511 Debye !MCSCF expec <3.2|DMZ|3.2> 0.900522145323 au = 2.288749074111 Debye !MCSCF trans <4.2|DMZ|1.2> 0.567940640045 au = 1.443466571926 Debye !MCSCF trans <4.2|DMZ|2.2> -1.732141254033 au = -4.402375568424 Debye !MCSCF trans <4.2|DMZ|3.2> 0.726754884405 au = 1.847105679106 Debye !MCSCF expec <4.2|DMZ|4.2> -1.917219638730 au = -4.872767089403 Debye !MCSCF expec <1.3|DMZ|1.3> -0.798708990198 au = -2.029982795306 Debye !MCSCF trans <2.3|DMZ|1.3> -1.112889367628 au = -2.828497358977 Debye !MCSCF expec <2.3|DMZ|2.3> -1.599676585332 au = -4.065706015749 Debye !MCSCF trans <3.3|DMZ|1.3> -4.099529975312 au = -10.419283394654 Debye !MCSCF trans <3.3|DMZ|2.3> -0.693443714020 au = -1.762442674678 Debye !MCSCF expec <3.3|DMZ|3.3> 0.900522144667 au = 2.288749072444 Debye !MCSCF trans <4.3|DMZ|1.3> 0.567940640375 au = 1.443466572763 Debye !MCSCF trans <4.3|DMZ|2.3> -1.732141253472 au = -4.402375567000 Debye !MCSCF trans <4.3|DMZ|3.3> 0.726754884564 au = 1.847105679511 Debye !MCSCF expec <4.3|DMZ|4.3> -1.917219638200 au = -4.872767088057 Debye !MCSCF expec <1.4|DMZ|1.4> -1.734669977030 au = -4.408802520219 Debye !MCSCF expec <2.4|DMZ|2.4> -1.277962900925 au = -3.248044949734 Debye !MCSCF trans <3.4|DMZ|2.4> 1.137279899167 au = 2.890487846125 Debye !MCSCF expec <3.4|DMZ|3.4> -1.943534888183 au = -4.939649401108 Debye !MCSCF expec <1.1|LXLX|1.1> 355.754377337185 !MCSCF trans <2.1|LXLX|1.1> 1.274998027761 !MCSCF expec <2.1|LXLX|2.1> 358.455595764845 !MCSCF trans <3.1|LXLX|1.1> 0.736889033759 !MCSCF trans <3.1|LXLX|2.1> -0.098005716511 !MCSCF expec <3.1|LXLX|3.1> 358.202093669163 !MCSCF trans <4.1|LXLX|1.1> -2.335685650103 !MCSCF trans <4.1|LXLX|2.1> -1.405942474984 !MCSCF trans <4.1|LXLX|3.1> 0.728921530376 !MCSCF expec <4.1|LXLX|4.1> 357.665976750168 !MCSCF trans <5.1|LXLX|1.1> -2.482375380353 !MCSCF trans <5.1|LXLX|2.1> -1.507910445926 !MCSCF trans <5.1|LXLX|3.1> 0.543131592384 !MCSCF trans <5.1|LXLX|4.1> -0.407370987149 !MCSCF expec <5.1|LXLX|5.1> 355.266247950974 !MCSCF trans <6.1|LXLX|1.1> -4.763825213500 !MCSCF trans <6.1|LXLX|2.1> 1.053831824750 !MCSCF trans <6.1|LXLX|3.1> -1.353890959323 !MCSCF trans <6.1|LXLX|4.1> 0.648668649947 !MCSCF trans <6.1|LXLX|5.1> 0.790480431250 !MCSCF expec <6.1|LXLX|6.1> 355.969798398560 !MCSCF trans <7.1|LXLX|1.1> 3.552018575359 !MCSCF trans <7.1|LXLX|2.1> -1.180482132915 !MCSCF trans <7.1|LXLX|3.1> -0.138990135141 !MCSCF trans <7.1|LXLX|4.1> 0.661066919999 !MCSCF trans <7.1|LXLX|5.1> -0.036018430732 !MCSCF trans <7.1|LXLX|6.1> -0.305958460353 !MCSCF expec <7.1|LXLX|7.1> 357.748418368188 !MCSCF expec <1.2|LXLX|1.2> 356.386579691157 !MCSCF trans <2.2|LXLX|1.2> 0.838548125053 !MCSCF expec <2.2|LXLX|2.2> 357.245362008891 !MCSCF trans <3.2|LXLX|1.2> -1.292170066991 !MCSCF trans <3.2|LXLX|2.2> -0.255303545268 !MCSCF expec <3.2|LXLX|3.2> 356.339725978765 !MCSCF trans <4.2|LXLX|1.2> 1.187448930443 !MCSCF trans <4.2|LXLX|2.2> 0.305049685483 !MCSCF trans <4.2|LXLX|3.2> -0.650194775751 !MCSCF expec <4.2|LXLX|4.2> 356.141082791931 !MCSCF expec <1.3|LXLX|1.3> 358.126827934341 !MCSCF trans <2.3|LXLX|1.3> 1.208725906884 !MCSCF expec <2.3|LXLX|2.3> 359.024265059128 !MCSCF trans <3.3|LXLX|1.3> -4.817574207958 !MCSCF trans <3.3|LXLX|2.3> 1.463718700250 !MCSCF expec <3.3|LXLX|3.3> 360.931625820869 !MCSCF trans <4.3|LXLX|1.3> -3.862533597728 !MCSCF trans <4.3|LXLX|2.3> 1.942732032406 !MCSCF trans <4.3|LXLX|3.3> 5.829365117782 !MCSCF expec <4.3|LXLX|4.3> 366.541706985574 !MCSCF expec <1.4|LXLX|1.4> 355.266248064468 !MCSCF trans <2.4|LXLX|1.4> 0.790480862901 !MCSCF expec <2.4|LXLX|2.4> 355.969799478041 !MCSCF trans <3.4|LXLX|1.4> -0.290806437756 !MCSCF trans <3.4|LXLX|2.4> 2.059566372472 !MCSCF expec <3.4|LXLX|3.4> 360.122127270480 !MCSCF expec <1.1|LXLX|1.1> 358.977334343947 !MCSCF trans <2.1|LXLX|1.1> -1.117024936497 !MCSCF expec <2.1|LXLX|2.1> 359.765271975071 !MCSCF trans <3.1|LXLX|1.1> -1.580986203114 !MCSCF trans <3.1|LXLX|2.1> 0.522812443393 !MCSCF expec <3.1|LXLX|3.1> 356.107297897915 !MCSCF trans <4.1|LXLX|1.1> 0.612073895824 !MCSCF trans <4.1|LXLX|2.1> -2.016823717991 !MCSCF trans <4.1|LXLX|3.1> -2.919631217183 !MCSCF expec <4.1|LXLX|4.1> 358.850244033504 !MCSCF expec <1.2|LXLX|1.2> 357.004703094289 !MCSCF trans <2.2|LXLX|1.2> 0.536857871711 !MCSCF expec <2.2|LXLX|2.2> 358.069774973658 !MCSCF trans <3.2|LXLX|1.2> 2.756866009307 !MCSCF trans <3.2|LXLX|2.2> -0.418316253190 !MCSCF expec <3.2|LXLX|3.2> 358.554106378210 !MCSCF trans <4.2|LXLX|1.2> -2.103046977775 !MCSCF trans <4.2|LXLX|2.2> 1.727024010139 !MCSCF trans <4.2|LXLX|3.2> 0.410155578111 !MCSCF expec <4.2|LXLX|4.2> 359.923032482218 !MCSCF expec <1.3|LXLX|1.3> 355.419372023739 !MCSCF trans <2.3|LXLX|1.3> 1.220073002897 !MCSCF expec <2.3|LXLX|2.3> 359.982018822829 !MCSCF trans <3.3|LXLX|1.3> 2.664818877263 !MCSCF trans <3.3|LXLX|2.3> -2.655198165003 !MCSCF expec <3.3|LXLX|3.3> 357.927120165367 !MCSCF trans <4.3|LXLX|1.3> -2.545629732248 !MCSCF trans <4.3|LXLX|2.3> 4.419269368751 !MCSCF trans <4.3|LXLX|3.3> 1.885278249309 !MCSCF expec <4.3|LXLX|4.3> 360.338595636827 !MCSCF expec <1.4|LXLX|1.4> 358.354651560855 !MCSCF trans <2.4|LXLX|1.4> 0.917568835486 !MCSCF expec <2.4|LXLX|2.4> 356.107297465608 !MCSCF trans <3.4|LXLX|1.4> 2.381005310577 !MCSCF trans <3.4|LXLX|2.4> -2.919631217013 !MCSCF expec <3.4|LXLX|3.4> 358.850244665740 !MCSCF expec <1.1|LYLY|1.1> 355.754377337053 !MCSCF trans <2.1|LYLY|1.1> 1.274998027764 !MCSCF expec <2.1|LYLY|2.1> 358.455595765230 !MCSCF trans <3.1|LYLY|1.1> 0.736889033458 !MCSCF trans <3.1|LYLY|2.1> -0.098005716657 !MCSCF expec <3.1|LYLY|3.1> 358.202093668670 !MCSCF trans <4.1|LYLY|1.1> -2.335685650556 !MCSCF trans <4.1|LYLY|2.1> -1.405942475757 !MCSCF trans <4.1|LYLY|3.1> 0.728921530442 !MCSCF expec <4.1|LYLY|4.1> 357.665976750178 !MCSCF trans <5.1|LYLY|1.1> 2.482375379967 !MCSCF trans <5.1|LYLY|2.1> 1.507910446086 !MCSCF trans <5.1|LYLY|3.1> -0.543131592474 !MCSCF trans <5.1|LYLY|4.1> 0.407370987517 !MCSCF expec <5.1|LYLY|5.1> 355.266247951242 !MCSCF trans <6.1|LYLY|1.1> 4.763825212335 !MCSCF trans <6.1|LYLY|2.1> -1.053831824638 !MCSCF trans <6.1|LYLY|3.1> 1.353890959753 !MCSCF trans <6.1|LYLY|4.1> -0.648668650241 !MCSCF trans <6.1|LYLY|5.1> 0.790480430998 !MCSCF expec <6.1|LYLY|6.1> 355.969798398327 !MCSCF trans <7.1|LYLY|1.1> 3.552018576452 !MCSCF trans <7.1|LYLY|2.1> -1.180482133040 !MCSCF trans <7.1|LYLY|3.1> -0.138990135137 !MCSCF trans <7.1|LYLY|4.1> 0.661066919838 !MCSCF trans <7.1|LYLY|5.1> 0.036018431053 !MCSCF trans <7.1|LYLY|6.1> 0.305958460170 !MCSCF expec <7.1|LYLY|7.1> 357.748418368511 !MCSCF expec <1.2|LYLY|1.2> 358.126827936423 !MCSCF trans <2.2|LYLY|1.2> 1.208725905294 !MCSCF expec <2.2|LYLY|2.2> 359.024265058920 !MCSCF trans <3.2|LYLY|1.2> -4.817574208194 !MCSCF trans <3.2|LYLY|2.2> 1.463718703217 !MCSCF expec <3.2|LYLY|3.2> 360.931625819541 !MCSCF trans <4.2|LYLY|1.2> -3.862533596059 !MCSCF trans <4.2|LYLY|2.2> 1.942732034003 !MCSCF trans <4.2|LYLY|3.2> 5.829365116494 !MCSCF expec <4.2|LYLY|4.2> 366.541706985842 !MCSCF expec <1.3|LYLY|1.3> 356.386579690127 !MCSCF trans <2.3|LYLY|1.3> 0.838548125690 !MCSCF expec <2.3|LYLY|2.3> 357.245362008222 !MCSCF trans <3.3|LYLY|1.3> -1.292170067279 !MCSCF trans <3.3|LYLY|2.3> -0.255303545455 !MCSCF expec <3.3|LYLY|3.3> 356.339725979296 !MCSCF trans <4.3|LYLY|1.3> 1.187448928370 !MCSCF trans <4.3|LYLY|2.3> 0.305049685745 !MCSCF trans <4.3|LYLY|3.3> -0.650194775665 !MCSCF expec <4.3|LYLY|4.3> 356.141082789693 !MCSCF expec <1.4|LYLY|1.4> 355.266248064395 !MCSCF trans <2.4|LYLY|1.4> 0.790480862986 !MCSCF expec <2.4|LYLY|2.4> 355.969799478052 !MCSCF trans <3.4|LYLY|1.4> 0.290806433726 !MCSCF trans <3.4|LYLY|2.4> -2.059566374627 !MCSCF expec <3.4|LYLY|3.4> 360.122127278643 !MCSCF expec <1.1|LYLY|1.1> 358.977334344374 !MCSCF trans <2.1|LYLY|1.1> -1.117024936813 !MCSCF expec <2.1|LYLY|2.1> 359.765271975634 !MCSCF trans <3.1|LYLY|1.1> 1.580986203421 !MCSCF trans <3.1|LYLY|2.1> -0.522812444122 !MCSCF expec <3.1|LYLY|3.1> 356.107297897918 !MCSCF trans <4.1|LYLY|1.1> -0.612073895401 !MCSCF trans <4.1|LYLY|2.1> 2.016823719448 !MCSCF trans <4.1|LYLY|3.1> -2.919631217437 !MCSCF expec <4.1|LYLY|4.1> 358.850244032694 !MCSCF expec <1.2|LYLY|1.2> 355.419372023973 !MCSCF trans <2.2|LYLY|1.2> 1.220073002382 !MCSCF expec <2.2|LYLY|2.2> 359.982018821447 !MCSCF trans <3.2|LYLY|1.2> 2.664818877054 !MCSCF trans <3.2|LYLY|2.2> -2.655198166345 !MCSCF expec <3.2|LYLY|3.2> 357.927120165255 !MCSCF trans <4.2|LYLY|1.2> -2.545629732725 !MCSCF trans <4.2|LYLY|2.2> 4.419269371378 !MCSCF trans <4.2|LYLY|3.2> 1.885278248932 !MCSCF expec <4.2|LYLY|4.2> 360.338595639413 !MCSCF expec <1.3|LYLY|1.3> 357.004703094005 !MCSCF trans <2.3|LYLY|1.3> 0.536857872162 !MCSCF expec <2.3|LYLY|2.3> 358.069774972307 !MCSCF trans <3.3|LYLY|1.3> 2.756866009469 !MCSCF trans <3.3|LYLY|2.3> -0.418316253337 !MCSCF expec <3.3|LYLY|3.3> 358.554106378504 !MCSCF trans <4.3|LYLY|1.3> -2.103046978910 !MCSCF trans <4.3|LYLY|2.3> 1.727024010555 !MCSCF trans <4.3|LYLY|3.3> 0.410155578374 !MCSCF expec <4.3|LYLY|4.3> 359.923032481191 !MCSCF expec <1.4|LYLY|1.4> 358.354651562323 !MCSCF trans <2.4|LYLY|1.4> -0.917568835292 !MCSCF expec <2.4|LYLY|2.4> 356.107297465395 !MCSCF trans <3.4|LYLY|1.4> -2.381005310101 !MCSCF trans <3.4|LYLY|2.4> -2.919631216293 !MCSCF expec <3.4|LYLY|3.4> 358.850244664401 !MCSCF expec <1.1|LZLZ|1.1> 0.000000000000 !MCSCF trans <2.1|LZLZ|1.1> 0.000000000000 !MCSCF expec <2.1|LZLZ|2.1> 0.000000000000 !MCSCF trans <3.1|LZLZ|1.1> 0.000000000000 !MCSCF trans <3.1|LZLZ|2.1> 0.000000000000 !MCSCF expec <3.1|LZLZ|3.1> 0.000000000000 !MCSCF trans <4.1|LZLZ|1.1> 0.000000000000 !MCSCF trans <4.1|LZLZ|2.1> 0.000000000000 !MCSCF trans <4.1|LZLZ|3.1> 0.000000000000 !MCSCF expec <4.1|LZLZ|4.1> 0.000000000000 !MCSCF trans <5.1|LZLZ|1.1> 0.000000000010 !MCSCF trans <5.1|LZLZ|2.1> 0.000000000011 !MCSCF trans <5.1|LZLZ|3.1> 0.000000000111 !MCSCF trans <5.1|LZLZ|4.1> -0.000000000441 !MCSCF expec <5.1|LZLZ|5.1> 4.000000000000 !MCSCF trans <6.1|LZLZ|1.1> 0.000000000014 !MCSCF trans <6.1|LZLZ|2.1> 0.000000000000 !MCSCF trans <6.1|LZLZ|3.1> -0.000000000094 !MCSCF trans <6.1|LZLZ|4.1> 0.000000000093 !MCSCF trans <6.1|LZLZ|5.1> 0.000000000000 !MCSCF expec <6.1|LZLZ|6.1> 4.000000000000 !MCSCF trans <7.1|LZLZ|1.1> 0.000000000000 !MCSCF trans <7.1|LZLZ|2.1> 0.000000000000 !MCSCF trans <7.1|LZLZ|3.1> 0.000000000000 !MCSCF trans <7.1|LZLZ|4.1> 0.000000000000 !MCSCF trans <7.1|LZLZ|5.1> 0.000000000054 !MCSCF trans <7.1|LZLZ|6.1> 0.000000000521 !MCSCF expec <7.1|LZLZ|7.1> 0.000000000000 !MCSCF expec <1.2|LZLZ|1.2> 1.000000000000 !MCSCF trans <2.2|LZLZ|1.2> 0.000000000000 !MCSCF expec <2.2|LZLZ|2.2> 1.000000000000 !MCSCF trans <3.2|LZLZ|1.2> 0.000000000000 !MCSCF trans <3.2|LZLZ|2.2> 0.000000000000 !MCSCF expec <3.2|LZLZ|3.2> 1.000000000000 !MCSCF trans <4.2|LZLZ|1.2> 0.000000000000 !MCSCF trans <4.2|LZLZ|2.2> 0.000000000000 !MCSCF trans <4.2|LZLZ|3.2> 0.000000000000 !MCSCF expec <4.2|LZLZ|4.2> 1.000000000000 !MCSCF expec <1.3|LZLZ|1.3> 1.000000000000 !MCSCF trans <2.3|LZLZ|1.3> 0.000000000000 !MCSCF expec <2.3|LZLZ|2.3> 1.000000000000 !MCSCF trans <3.3|LZLZ|1.3> 0.000000000000 !MCSCF trans <3.3|LZLZ|2.3> 0.000000000000 !MCSCF expec <3.3|LZLZ|3.3> 1.000000000000 !MCSCF trans <4.3|LZLZ|1.3> 0.000000000000 !MCSCF trans <4.3|LZLZ|2.3> 0.000000000000 !MCSCF trans <4.3|LZLZ|3.3> 0.000000000000 !MCSCF expec <4.3|LZLZ|4.3> 1.000000000000 !MCSCF expec <1.4|LZLZ|1.4> 4.000000000000 !MCSCF trans <2.4|LZLZ|1.4> 0.000000000000 !MCSCF expec <2.4|LZLZ|2.4> 4.000000000000 !MCSCF trans <3.4|LZLZ|1.4> 0.000000000062 !MCSCF trans <3.4|LZLZ|2.4> -0.000000000039 !MCSCF expec <3.4|LZLZ|3.4> 0.000000000000 !MCSCF expec <1.1|LZLZ|1.1> 0.000000000000 !MCSCF trans <2.1|LZLZ|1.1> 0.000000000000 !MCSCF expec <2.1|LZLZ|2.1> 0.000000000000 !MCSCF trans <3.1|LZLZ|1.1> -0.000000000023 !MCSCF trans <3.1|LZLZ|2.1> 0.000000000137 !MCSCF expec <3.1|LZLZ|3.1> 4.000000000000 !MCSCF trans <4.1|LZLZ|1.1> -0.000000000009 !MCSCF trans <4.1|LZLZ|2.1> 0.000000000012 !MCSCF trans <4.1|LZLZ|3.1> 0.000000000000 !MCSCF expec <4.1|LZLZ|4.1> 4.000000000000 !MCSCF expec <1.2|LZLZ|1.2> 1.000000000000 !MCSCF trans <2.2|LZLZ|1.2> 0.000000000000 !MCSCF expec <2.2|LZLZ|2.2> 1.000000000000 !MCSCF trans <3.2|LZLZ|1.2> 0.000000000000 !MCSCF trans <3.2|LZLZ|2.2> 0.000000000000 !MCSCF expec <3.2|LZLZ|3.2> 1.000000000000 !MCSCF trans <4.2|LZLZ|1.2> 0.000000000000 !MCSCF trans <4.2|LZLZ|2.2> 0.000000000000 !MCSCF trans <4.2|LZLZ|3.2> 0.000000000000 !MCSCF expec <4.2|LZLZ|4.2> 1.000000000001 !MCSCF expec <1.3|LZLZ|1.3> 1.000000000000 !MCSCF trans <2.3|LZLZ|1.3> 0.000000000000 !MCSCF expec <2.3|LZLZ|2.3> 1.000000000000 !MCSCF trans <3.3|LZLZ|1.3> 0.000000000000 !MCSCF trans <3.3|LZLZ|2.3> 0.000000000000 !MCSCF expec <3.3|LZLZ|3.3> 1.000000000000 !MCSCF trans <4.3|LZLZ|1.3> 0.000000000000 !MCSCF trans <4.3|LZLZ|2.3> 0.000000000000 !MCSCF trans <4.3|LZLZ|3.3> 0.000000000000 !MCSCF expec <4.3|LZLZ|4.3> 1.000000000001 !MCSCF expec <1.4|LZLZ|1.4> 0.000000000000 !MCSCF trans <2.4|LZLZ|1.4> -0.000000000319 !MCSCF expec <2.4|LZLZ|2.4> 4.000000000000 !MCSCF trans <3.4|LZLZ|1.4> -0.000000000411 !MCSCF trans <3.4|LZLZ|2.4> 0.000000000000 !MCSCF expec <3.4|LZLZ|3.4> 4.000000000000 !MCSCF expec <1.1|L**2|1.1> 711.508754674238 !MCSCF expec <2.1|L**2|2.1> 716.911191530076 !MCSCF expec <3.1|L**2|3.1> 716.404187337833 !MCSCF expec <4.1|L**2|4.1> 715.331953500346 !MCSCF expec <5.1|L**2|5.1> 714.532495902216 !MCSCF expec <6.1|L**2|6.1> 715.939596796887 !MCSCF expec <7.1|L**2|7.1> 715.496836736699 !MCSCF expec <1.2|L**2|1.2> 715.513407627580 !MCSCF expec <2.2|L**2|2.2> 717.269627067811 !MCSCF expec <3.2|L**2|3.2> 718.271351798306 !MCSCF expec <4.2|L**2|4.2> 723.682789777773 !MCSCF expec <1.3|L**2|1.3> 715.513407624469 !MCSCF expec <2.3|L**2|2.3> 717.269627067351 !MCSCF expec <3.3|L**2|3.3> 718.271351800165 !MCSCF expec <4.3|L**2|4.3> 723.682789775268 !MCSCF expec <1.4|L**2|1.4> 714.532496128863 !MCSCF expec <2.4|L**2|2.4> 715.939598956094 !MCSCF expec <3.4|L**2|3.4> 720.244254549124 !MCSCF expec <1.1|L**2|1.1> 717.954668688321 !MCSCF expec <2.1|L**2|2.1> 719.530543950706 !MCSCF expec <3.1|L**2|3.1> 716.214595795833 !MCSCF expec <4.1|L**2|4.1> 721.700488066198 !MCSCF expec <1.2|L**2|1.2> 713.424075118261 !MCSCF expec <2.2|L**2|2.2> 719.051793795104 !MCSCF expec <3.2|L**2|3.2> 717.481226543466 !MCSCF expec <4.2|L**2|4.2> 721.261628121631 !MCSCF expec <1.3|L**2|1.3> 713.424075117744 !MCSCF expec <2.3|L**2|2.3> 719.051793795137 !MCSCF expec <3.3|L**2|3.3> 717.481226543871 !MCSCF expec <4.3|L**2|4.3> 721.261628118018 !MCSCF expec <1.4|L**2|1.4> 716.709303123178 !MCSCF expec <2.4|L**2|2.4> 716.214594931003 !MCSCF expec <3.4|L**2|3.4> 721.700489330141 NATURAL ORBITALS ================ Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+ 1.1 2.00000 -40.523751 0.997907 0.008958 -0.000968 -0.002940 0.000034 -0.000442 -0.002455 0.000002 0.000000 0.000034 0.000000 -0.001226 0.000000 -0.000214 0.000000 -0.000061 0.000166 -0.000141 0.000207 -0.000340 -0.000065 0.003569 -0.000067 0.000155 -0.000068 -0.002547 -0.000128 0.000000 0.000426 0.000000 0.000551 0.000000 -0.000012 0.000000 -0.000033 0.000000 -0.000068 0.000000 0.000055 0.000000 2.1 2.00000 -2.834975 -0.245827 1.027837 -0.007062 0.004264 -0.002448 -0.001336 0.000689 -0.000014 0.000000 -0.000317 0.000000 0.000202 0.000000 -0.000115 0.000000 -0.000054 0.000170 -0.000171 0.000408 -0.000722 0.000292 -0.000203 -0.000028 0.000279 -0.000166 -0.000925 -0.000195 0.000000 0.000569 0.000000 0.001066 0.000000 -0.000030 0.000000 -0.000096 0.000000 -0.000159 0.000000 0.000093 0.000000 3.1 2.00000 -2.358619 0.000014 -0.000063 0.000138 -0.000062 -0.000005 -0.000055 -0.000174 -0.000009 0.000000 0.000007 0.000000 -0.000280 0.000000 0.000009 0.000000 -0.275847 1.071403 -1.247382 0.860709 0.378859 0.010927 -0.001785 0.008635 0.009152 0.002257 -0.000243 -0.003479 0.000000 0.000126 0.000000 -0.000050 0.000000 0.000019 0.000000 0.000020 0.000000 -0.000013 0.000000 0.000016 0.000000 4.1 2.00000 -1.556080 -0.000671 0.002871 -0.001298 -0.001018 0.998361 0.008796 -0.002141 -0.001232 0.000000 -0.000215 0.000000 -0.000227 0.000000 0.000043 0.000000 -0.000005 -0.000012 0.000034 0.000196 -0.000511 -0.000139 0.001569 -0.000024 0.000212 0.000104 -0.001136 -0.000316 0.000000 0.000753 0.000000 0.000081 0.000000 -0.000013 0.000000 -0.000043 0.000000 -0.000079 0.000000 0.000049 0.000000 5.1 1.98412 -1.158111 -0.000027 0.000155 0.000312 -0.027007 0.000712 -0.003445 -0.016555 -0.000381 0.000000 0.000808 0.000000 -0.003912 0.000000 0.002165 0.000000 0.005721 -0.022062 0.025632 -0.020431 -0.002050 -0.011366 0.034735 0.469911 0.481766 0.138549 -0.029293 0.001802 0.000000 -0.002081 0.000000 0.009117 0.000000 0.000582 0.000000 0.001052 0.000000 0.000656 0.000000 -0.000139 0.000000 6.1 1.15987 -0.141286 0.016197 -0.091365 0.204380 0.109140 -0.033715 0.078419 0.008308 0.000188 0.000000 0.015969 0.000000 0.013100 0.000000 0.004933 0.000000 0.065424 -0.255909 0.303241 -0.259917 -0.272802 0.534884 0.433108 0.020325 0.039290 -0.025539 -0.088638 0.019343 0.000000 0.033903 0.000000 0.019816 0.000000 -0.000392 0.000000 -0.001017 0.000000 -0.001227 0.000000 0.000563 0.000000 7.1 0.54922 -0.043573 0.028656 -0.161488 0.395186 0.399019 -0.003173 0.024036 -0.076963 -0.000954 0.000000 0.011123 0.000000 -0.004586 0.000000 0.005856 0.000000 -0.039989 0.156513 -0.185627 0.159673 0.180976 -0.410214 -0.284885 0.046889 0.089414 -0.054875 -0.265797 0.030262 0.000000 0.042988 0.000000 0.061338 0.000000 -0.000266 0.000000 -0.000660 0.000000 -0.000766 0.000000 0.000347 0.000000 8.1 0.18147 0.032855 -0.008579 0.049232 -0.118731 -0.374361 -0.085666 0.226233 0.364949 -0.000305 0.000000 0.022149 0.000000 0.052957 0.000000 0.012867 0.000000 -0.002162 0.008691 -0.010516 0.008919 0.016429 -0.062779 -0.127536 0.092950 0.184890 -0.130648 -0.655709 -0.023574 0.000000 -0.031559 0.000000 -0.069616 0.000000 -0.000546 0.000000 -0.001626 0.000000 -0.002111 0.000000 0.000968 0.000000 9.1 0.12936 0.079693 0.002835 -0.001480 0.155643 -0.467807 -0.063294 0.191579 0.035798 0.000526 0.000000 0.030442 0.000000 0.022360 0.000000 0.009745 0.000000 0.000350 -0.002509 0.004082 -0.011061 0.007339 0.052864 -0.041846 -0.007662 -0.009161 -0.014570 0.124230 0.273087 0.000000 0.364259 0.000000 0.520212 0.000000 -0.000483 0.000000 -0.001022 0.000000 -0.001026 0.000000 0.000448 0.000000 10.1 0.08853 0.089853 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.001126 0.000000 0.004433 0.000000 0.063310 0.000000 0.008179 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.261023 0.000000 0.380154 0.000000 0.607448 0.000000 -0.000165 0.000000 -0.000457 0.000000 -0.000604 0.000000 0.000297 11.1 0.00673 0.479387 -0.008504 0.028363 -0.279071 0.221424 0.054814 -0.193197 -0.167435 -0.006938 0.000000 0.006244 0.000000 -0.009871 0.000000 0.019874 0.000000 0.037889 -0.185820 0.256981 -0.533278 0.451358 0.113033 -0.052000 0.074978 0.187731 -0.376719 -0.071856 0.926033 0.000000 -0.220540 0.000000 -0.197096 0.000000 -0.005787 0.000000 -0.011783 0.000000 -0.009163 0.000000 0.002630 0.000000 12.1 0.00360 0.428810 0.010622 -0.053983 0.226795 0.246520 -0.057414 0.237324 0.607648 0.002873 0.000000 -0.024880 0.000000 0.113745 0.000000 0.006738 0.000000 -0.040205 0.122339 -0.115115 0.014463 0.260641 -0.682281 -0.091633 -0.261126 -0.560679 1.287629 -0.057986 0.460345 0.000000 -0.381569 0.000000 -0.130928 0.000000 -0.003058 0.000000 0.019160 0.000000 0.048040 0.000000 -0.025207 0.000000 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 2 4f1+ 2 4f3+ 1.2 2.00000 -1.556176 0.998356 0.009008 -0.001207 -0.001089 -0.000251 0.000199 0.000097 0.000000 0.000021 0.000051 -0.000060 0.000035 0.000005 0.000044 0.000104 -0.000007 0.000000 -0.000022 0.000000 -0.000033 0.000000 0.000018 0.000000 2.2 2.00000 -1.162289 -0.000115 -0.000179 0.003634 0.000071 -0.000227 0.002520 -0.000193 0.000000 0.470768 0.484357 0.131719 -0.010525 0.001130 -0.000310 0.002803 -0.000082 0.000000 -0.000188 0.000000 -0.000164 0.000000 0.000050 0.000000 3.2 0.27806 0.019339 -0.043451 0.103250 0.182322 0.000805 0.017780 0.064906 0.013477 0.000000 -0.097453 -0.193302 0.123837 0.789546 -0.025236 -0.046171 -0.049932 0.000393 0.000000 0.001115 0.000000 0.001448 0.000000 -0.000685 0.000000 4.2 0.12238 0.064291 0.067476 -0.191663 -0.369201 -0.000378 -0.021488 -0.090190 -0.016165 0.000000 -0.043108 -0.084480 0.051072 0.490914 0.190030 0.274415 0.370196 -0.000716 0.000000 -0.001658 0.000000 -0.001834 0.000000 0.000830 0.000000 5.2 0.00385 0.490152 -0.029702 0.092226 0.171837 0.001191 0.008817 0.051587 -0.003212 0.000000 0.007511 0.018410 -0.002703 -0.159588 1.045677 -0.227675 -0.069064 -0.002967 0.000000 -0.002180 0.000000 0.003467 0.000000 -0.002824 0.000000 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 2 4f1- 2 4f3- 1.3 2.00000 -1.556176 0.998356 0.009008 -0.001207 -0.001089 -0.000251 0.000199 0.000097 0.000000 0.000021 0.000051 -0.000060 0.000035 0.000005 0.000044 0.000104 -0.000007 0.000000 -0.000022 0.000000 -0.000033 0.000000 0.000018 0.000000 2.3 2.00000 -1.162289 -0.000115 -0.000179 0.003634 0.000071 -0.000227 0.002520 -0.000193 0.000000 0.470768 0.484357 0.131719 -0.010525 0.001130 -0.000310 0.002803 -0.000082 0.000000 -0.000188 0.000000 -0.000164 0.000000 0.000050 0.000000 3.3 0.27806 0.019339 -0.043451 0.103250 0.182322 0.000805 0.017780 0.064906 0.013477 0.000000 -0.097453 -0.193302 0.123837 0.789546 -0.025236 -0.046171 -0.049932 0.000393 0.000000 0.001115 0.000000 0.001448 0.000000 -0.000685 0.000000 4.3 0.12238 0.064291 0.067476 -0.191663 -0.369201 -0.000378 -0.021488 -0.090190 -0.016165 0.000000 -0.043108 -0.084480 0.051072 0.490914 0.190030 0.274415 0.370196 -0.000716 0.000000 -0.001658 0.000000 -0.001834 0.000000 0.000830 0.000000 5.3 0.00385 0.490152 -0.029702 0.092226 0.171837 0.001191 0.008817 0.051587 -0.003212 0.000000 0.007511 0.018410 -0.002703 -0.159588 1.045677 -0.227675 -0.069064 -0.002967 0.000000 -0.002180 0.000000 0.003467 0.000000 -0.002824 0.000000 1 3d2- 1 3d2- 1 3d2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2- 2 4f2- 2 4f2- 1.4 0.08853 0.089853 0.001126 0.004433 0.063309 0.008179 0.261023 0.380154 0.607448 -0.000165 -0.000457 -0.000604 0.000297 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 Natural orbital dump (state averaged) at molpro section 1.2 (Orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 19.70 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 1380 1700(1) JKOP OPER 2 5 1.01 700 1000 2100 7100 1 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT MULTI HF INT CPU TIMES * 2757.44 1818.66 7.93 919.23 0.99 10.14 REAL TIME * 3150.88 SEC DISK USED * 131.92 MB ********************************************************************************************************************************** SETTING D_LZ_1_1(1) = 0.00000010 AU SETTING D_LZ_1_2(1) = 0.00000017 AU SETTING D_LZ_1_3(1) = 0.00000020 AU SETTING D_LZ_1_4(1) = 0.00000018 AU SETTING D_LZ_1_5(1) = 2.00000000 AU SETTING D_LZ_1_6(1) = 2.00000000 AU SETTING D_LZ_1_7(1) = 0.00000014 AU SETTING D_LZ_2_1(1) = 1.00000000 AU SETTING D_LZ_2_2(1) = 1.00000000 AU SETTING D_LZ_2_3(1) = 1.00000000 AU SETTING D_LZ_2_4(1) = 1.00000000 AU SETTING D_LZ_3_1(1) = 1.00000000 AU SETTING D_LZ_3_2(1) = 1.00000000 AU SETTING D_LZ_3_3(1) = 1.00000000 AU SETTING D_LZ_3_4(1) = 1.00000000 AU SETTING D_LZ_4_1(1) = 2.00000000 AU SETTING D_LZ_4_2(1) = 2.00000000 AU SETTING D_LZ_4_3(1) = 0.00000013 AU SETTING Q_LZ_1_1(1) = 0.00000012 AU SETTING Q_LZ_1_2(1) = 0.00000019 AU SETTING Q_LZ_1_3(1) = 2.00000000 AU SETTING Q_LZ_1_4(1) = 2.00000000 AU SETTING Q_LZ_2_1(1) = 1.00000000 AU SETTING Q_LZ_2_2(1) = 1.00000000 AU SETTING Q_LZ_2_3(1) = 1.00000000 AU SETTING Q_LZ_2_4(1) = 1.00000000 AU SETTING Q_LZ_3_1(1) = 1.00000000 AU SETTING Q_LZ_3_2(1) = 1.00000000 AU SETTING Q_LZ_3_3(1) = 1.00000000 AU SETTING Q_LZ_3_4(1) = 1.00000000 AU SETTING Q_LZ_4_1(1) = 0.00000011 AU SETTING Q_LZ_4_2(1) = 2.00000000 AU SETTING Q_LZ_4_3(1) = 2.00000000 AU PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 *** Initialisation *** Molecular orbitals read from record 1.2 Type=MCSCF/NATURAL (state averaged) Frozen orbitals: 8 ( 4 2 2 0 0 0 0 0) Active orbitals: 15 ( 8 3 3 1 0 0 0 0) Active electrons: 5 Spin quantum number: 0.5 Transformed integrals will be written to file mrcc_24318/fort.55 Load integrals 2757.5 sec Transform integrals 2761.8 sec Storage for integrals: 4613 Remaining memory: ********* Core energy: -189.14801634 MRCC Input: 3 0 0 0 1 0 0 1 0 0 1 0 1 0 0 7 0 0 0.000 0 16000 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 MRCC Input end Variable memory released Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^ 1 equations: 15 Number of diagrams in T^ 2 equations: 37 Number of diagrams in T^ 3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 0.0000E+00 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 3.4 Number of intermediates: 13 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 0.2 Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 30 Number of alpha electrons: 3 Number of beta electrons: 1 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 1 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 0.2 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.0275 0.3889 Integer: 0.2768 Total: 0.3043 0.6657 Executing mrcc... ********************************************************************** CCSDT calculation Allocation of 0.4 Mbytes of memory... Number of spinorbitals: 30 Number of alpha electrons: 3 Number of beta electrons: 1 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 0 Number of 2 -fold excitations: 0 Number of 3 -fold excitations: 0 Total number of configurations: 1 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 0.2 Reading integral list from unit 55 ... Energy of reference determinant /au/: -194.28701709 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.0000E+00 CPU time /min/: 0.000 Iteration 1 CC energy: -194.28701709 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 1 steps. Final results: Total CCSDT energy /au/: -194.287017090293 Total MP(2) energy /au/: -194.287017090293 !CCSDT STATE 1.1 Energy -194.287017090293 !MP(2) STATE 1.1 Energy -194.287017090293 CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 0.2 sec Variable memory set to 2000000000 words, buffer space 230000 words ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 19.70 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1300 1700 T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER 1380 1700(1) JKOP OPER 2 5 1.01 700 1000 2100 7100 1 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MRCC MULTI INT MULTI HF INT CPU TIMES * 2771.78 14.33 1818.66 7.93 919.23 0.99 10.14 REAL TIME * 3166.35 SEC DISK USED * 131.92 MB ********************************************************************************************************************************** SETTING E(1) = -194.28701709 AU DIST D_LZ_1_1 E 4.02 0.00000010 -194.2870171 DIST D_LZ_1_1 E 4.02 0.00000010 -194.2870171 Dump information in style MOLDEN to mrcc_state1.molden Molecular orbitals read from record 1.2 Type=MCSCF/NATURAL (state averaged) Occupation numbers read from record 1.2 Type=MCSCF/NATURAL (state averaged) Orbital energies read from record 1.2 Type=MCSCF/NATURAL (state averaged) Redundancy group numbers read from rec 1.2 Type=MCSCF/NATURAL (state averaged) DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -40.5238 GROUP= 102 DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -2.8350 GROUP= 102 DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -2.3586 GROUP= 102 DUMP ORBITAL 1.2 AS ORBITAL 4 occ= 2.0000 eig= -1.5562 GROUP= 102 DUMP ORBITAL 1.3 AS ORBITAL 5 occ= 2.0000 eig= -1.5562 GROUP= 102 DUMP ORBITAL 4.1 AS ORBITAL 6 occ= 2.0000 eig= -1.5561 GROUP= 102 DUMP ORBITAL 2.3 AS ORBITAL 7 occ= 2.0000 eig= -1.1623 GROUP= 102 DUMP ORBITAL 2.2 AS ORBITAL 8 occ= 2.0000 eig= -1.1623 GROUP= 102 DUMP ORBITAL 5.1 AS ORBITAL 9 occ= 1.9841 eig= -1.1581 GROUP= 103 DUMP ORBITAL 6.1 AS ORBITAL 10 occ= 1.1599 eig= -0.1413 GROUP= 103 DUMP ORBITAL 7.1 AS ORBITAL 11 occ= 0.5492 eig= -0.0436 GROUP= 103 DUMP ORBITAL 3.3 AS ORBITAL 12 occ= 0.2781 eig= 0.0193 GROUP= 103 DUMP ORBITAL 3.2 AS ORBITAL 13 occ= 0.2781 eig= 0.0193 GROUP= 103 DUMP ORBITAL 8.1 AS ORBITAL 14 occ= 0.1815 eig= 0.0329 GROUP= 103 DUMP ORBITAL 9.1 AS ORBITAL 15 occ= 0.1294 eig= 0.0797 GROUP= 103 DUMP ORBITAL 4.3 AS ORBITAL 16 occ= 0.1224 eig= 0.0643 GROUP= 103 DUMP ORBITAL 4.2 AS ORBITAL 17 occ= 0.1224 eig= 0.0643 GROUP= 103 DUMP ORBITAL 11.1 AS ORBITAL 18 occ= 0.0067 eig= 0.4794 GROUP= 103 DUMP ORBITAL 5.3 AS ORBITAL 19 occ= 0.0039 eig= 0.4902 GROUP= 103 DUMP ORBITAL 5.2 AS ORBITAL 20 occ= 0.0039 eig= 0.4902 GROUP= 103 DUMP ORBITAL 12.1 AS ORBITAL 21 occ= 0.0036 eig= 0.4288 GROUP= 103 DUMP ORBITAL 10.1 AS ORBITAL 22 occ= 0.0885 eig= 0.0899 GROUP= 203 DUMP ORBITAL 1.4 AS ORBITAL 23 occ= 0.0885 eig= 0.0899 GROUP= 3 Total charge: 21.000000 ********************************************************************************************************************************** CCSDT MULTI MULTI HF-SCF -194.28701709 -194.36931478 -194.36618062 -194.47559678 ********************************************************************************************************************************** Variable memory released