Primary working directories: /tmp/nickw Secondary working directories: /tmp/nickw blaslib=mkl_p3 mxmblk= 64 mxmbln= 64 ncache= 12288 mindgm= 20 mindgv= 20 mindgc= 16 mindgl= 7 mindgr= 2 noblas=0 nroll=2 minvec=7 default implementation of scratch files=df ***, Including file /home/nickw/version/molpro2002.6/examples/../bin/molproi.rc ***,h2s Diabatization memory,3,m gprint,orbitals,civector geometry{x;noorient !noorient should always be used for diabatization s; h1,s,r1; h2,s,r2,h1,theta} basis=avdz !This basis is too small for real application r1=2.5 !Reference geometry theta=[92] r=[2.50,2.55,2.60] !Displaced geometries reforb=2140.2 !Orbital dumprecord at reference geometry refci=6000.2 !MRCI record at reference geometry savci=6100.2 !MRCI record at displaced geometries text,compute wavefunction at reference geometry (C2v) r2=r1 hf;occ,9,2;wf,18,2,4; orbital,2100.2 multi;occ,9,2;closed,4,1; wf,18,2;state,2; !1B1 and 1A2 states natorb,reforb !Save reference orbitals on reforb noextra !Dont use extra symmetries ci;occ,9,2;closed,4,1; !MRCI at reference geometry wf,18,2,0;state,2; !1B1 and 1A2 states orbital,reforb !Use orbitals from previous CASSCF save,refci; !Save MRCI wavefunction Text,Displaced geometries do i=1,#r !Loop over different r values data,truncate,savci+1 !truncate dumpfile after reference r2=r(i) !Set current r2 multi;occ,9,2;closed,4,1; wf,18,2,0;state,2; !Wavefunction definition start,reforb !Starting orbitals orbital,3140.2; !Dump record for orbitals diab,reforb !Generate diabatic orbitals relative to reference geometry noextra !Dont use extra symmetries ci;occ,9,2;closed,4,1; wf,18,2,0;state,2; !1B1 and 1A2 states orbital,diabatic !Use diabatic orbitals save,savci; !Save MRCI for displaced geometries e1(i)=energy(1) !Save adiabatic energies e2(i)=energy(2) ci;trans,savci,savci !Compute transition densities at R2 dm,7000.2; !Save transition densities on this record ci;trans,savci,refci; !Compute transition densities between R2 and R1 dm,7100.2; !Save transition densities on this record ddr density,7000.2,7100.2 !Densities for and orbital,3140.2,2140.2 !Orbitals for and energy,e1(i),e2(i) !Adiabatic energies mixing,1.2,2.2 !Compute mixing angle and diabatic energies mixci(i)=mixangci(1) !Mixing angle obtained from ci vectors only h11ci(i)=hdiaci(1) !Diabatic energies obtained from ci vectors only h21ci(i)=hdiaci(2) h22ci(i)=hdiaci(3) mixtot(i)=mixang(1) !Mixing angle from total overlap (including first-order correction) h11(i)=hdia(1) !Diabatic energies obtained from total overlap h21(i)=hdia(2) h22(i)=hdia(3) table,r,e1,e2,h11ci,h22ci,h21ci,mixci title,Diabatic energies for H2S, obtained from CI-vectors format,'(f10.2,5f14.8,f12.2)' sort,1 table,r,e1,e2,h11,h22,h21,mixtot title,Diabatic energies for H2S, obtained from CI-vectors and orbital correction format,'(f10.2,5f14.8,f12.2)' sort,1 enddo !end loop over i Variables initialized (295), CPU time= 0.01 sec Default parameters read. Elapsed time= 0.02 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2002.6 linked 21 Feb 2003 18:22:00 ********************************************************************************************************************************** LABEL * H2S DIABATIZATION Linux-2.4.19-4GB/tcpc6(i686) 32 bit version DATE: 22-Feb-03 TIME: 00:51:49 ********************************************************************************************************************************** Patch level: 0 Modules: almlof bench cfit develop direct dmscf doc docdev lccsd local lx mpp ********************************************************************************************************************************** SETTING BASIS = AVDZ SETTING R1 = 2.50000000 SETTING THETA = 92.00000000 SETTING R(1:3) = 2.50000000 2.55000000 2.60000000 SETTING REFORB = 2140.20000000 SETTING REFCI = 6000.20000000 SETTING SAVCI = 6100.20000000 *** compute wavefunction at reference geometry (C2v) SETTING R2 = 2.50000000 Variable memory set to 3000000 words, buffer space 230000 words Using spherical harmonics Library entry S S aug-cc-pVDZ selected for orbital group 1 Library entry S P aug-cc-pVDZ selected for orbital group 1 Library entry S D aug-cc-pVDZ selected for orbital group 1 Library entry H S aug-cc-pVDZ selected for orbital group 2 Library entry H P aug-cc-pVDZ 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.498477068 -0.087248742 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.500000000 (1.322943122) (1.322943122) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 13.07803272 Eigenvalues of metric 1 0.876E-03 0.105E-02 0.921E-02 0.160E-01 0.433E-01 0.460E-01 0.619E-01 0.708E-01 2 0.460E-01 0.121E+00 0.139E+00 0.506E+00 0.554E+00 0.566E+00 0.713E+00 0.715E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220184. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.23 SEC SORT2 READ 220184. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.84 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.88 0.74 REAL TIME * 2.02 SEC DISK USED * 7.85 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 7- SPACE SYMMETRY=2 SPIN SYMMETRY=Quintet 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) Orbital guess generated from atomic densities. Occupancy: 8 2 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -397.94555371 309.856669 0.000000 -2.870468 -2.771978 0 2 0.000D+00 0.185D-01 -398.07765706 327.843199 0.000000 0.061861 0.059738 1 3 0.671D+00 0.132D-01 -398.20043734 324.491902 0.000000 -1.157640 -1.117920 2 4 0.775D-01 0.613D-02 -398.21560978 324.468040 0.000000 -0.628447 -0.606884 1 5 0.384D-01 0.172D-02 -398.21778154 324.357871 0.000000 -0.712453 -0.688007 2 6 0.109D-01 0.702D-03 -398.21847801 324.454405 0.000000 -0.668379 -0.645446 3 7 0.814D-02 0.227D-03 -398.21859283 324.468087 0.000000 -0.657455 -0.634897 4 8 0.190D-02 0.792D-04 -398.21861069 324.482805 0.000000 -0.653556 -0.631132 5 9 0.755D-03 0.274D-04 -398.21861322 324.487474 0.000000 -0.653242 -0.630829 6 10 0.387D-03 0.100D-04 -398.21861362 324.491991 0.000000 -0.653142 -0.630732 7 11 0.101D-03 0.541D-05 -398.21861373 324.494592 0.000000 -0.653131 -0.630721 7 12 0.553D-04 0.220D-05 -398.21861375 324.496081 0.000000 -0.653149 -0.630739 8 13 0.338D-04 0.462D-06 -398.21861375 324.496345 0.000000 -0.653146 -0.630736 8 14 0.772D-05 0.121D-06 -398.21861375 324.496358 0.000000 -0.653150 -0.630739 0 Final alpha occupancy: 9 2 Final beta occupancy: 6 1 !RHF STATE 1.2 ENERGY -398.21861375 Nuclear energy 13.07803272 One-electron energy -573.54482523 Two-electron energy 162.24817877 Virial quotient -0.99857123 !RHF STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.65314978 -0.63073940 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2 -92.1642 -220.8458 1.000060 0.000431 0.001017 -0.002815 -0.000573 -0.000008 -0.000008 0.000132 0.000128 -0.000751 -0.000725 -0.000078 -0.000076 0.000017 -0.000030 0.000000 -0.000102 0.000175 0.000015 0.000017 0.001201 0.000073 0.000007 0.000064 -0.000006 -0.000483 0.000017 0.001201 0.000073 0.000064 0.000004 -0.000483 0.000011 2.1 2 -9.1586 -40.4061 0.001055 1.007561 0.017132 -0.048870 -0.007269 -0.002655 -0.002564 0.001719 0.001660 -0.011723 -0.011321 -0.001234 -0.001191 0.000229 -0.000400 0.000048 -0.001594 0.002749 0.000183 0.001219 0.019401 0.000838 0.000095 0.000536 -0.000131 -0.007803 0.001219 0.019401 0.000838 0.000539 0.000076 -0.007803 0.000141 3.1 2 -6.8391 -37.3232 0.000044 0.004014 -0.000283 -0.000997 -0.001391 0.719386 0.694703 0.000146 0.000141 -0.001667 -0.001610 -0.000025 -0.000025 -0.000004 0.000016 -0.000114 -0.000171 0.000298 -0.000020 0.001105 0.000694 0.000194 0.000039 -0.000357 0.000082 -0.000162 0.001105 0.000694 0.000194 -0.000355 0.000051 -0.000159 0.000087 4.1 2 -6.8369 -37.3322 0.000000 0.000000 0.000000 0.000000 0.000000 -0.694418 0.719091 0.002998 -0.003104 -0.002562 0.002654 -0.000182 0.000189 -0.000415 -0.000240 -0.000017 0.000641 0.000370 0.000026 0.001649 -0.003071 -0.000171 -0.000033 -0.000755 0.000034 0.001069 -0.001649 0.003071 0.000171 0.000756 0.000007 -0.001069 0.000003 5.1 2 -1.0812 -11.6544 0.004063 0.024387 0.938652 -0.115186 0.008825 -0.004777 -0.004613 0.169652 0.163831 -0.043491 -0.041999 0.002355 0.002274 0.005639 -0.009659 -0.001538 -0.000168 0.000843 -0.007895 0.310855 -0.175347 0.002685 0.002256 -0.027576 0.003352 0.014372 0.310855 -0.175347 0.002685 -0.027480 0.003217 0.014481 0.002849 6.1 2 -0.6871 -9.6563 0.000000 0.000000 0.000000 0.000000 0.000000 0.003974 -0.004115 -0.565082 0.585160 0.121216 -0.125523 0.019301 -0.019987 0.057119 0.032977 0.002303 -0.002766 -0.001597 -0.000112 0.482545 -0.154146 0.045368 -0.004099 -0.024656 0.007208 -0.001681 -0.482545 0.154146 -0.045368 0.024784 0.003236 0.001428 -0.007262 7.1 + -0.7701 -10.2732 -0.000252 -0.008869 -0.461804 -0.098589 -0.017038 0.000826 0.000798 0.636330 0.614497 -0.124841 -0.120558 0.000548 0.000529 0.010766 -0.017957 -0.009880 -0.001944 0.002289 0.015448 0.335097 -0.094930 0.003915 0.007909 -0.012717 -0.011847 -0.003548 0.335097 -0.094930 0.003915 -0.012434 0.008348 -0.003959 -0.011716 8.1 + -0.2689 -7.3896 0.000000 0.000000 0.000000 0.000000 0.000000 0.011494 -0.011902 0.451904 -0.467960 0.253094 -0.262086 0.209541 -0.216987 0.216493 0.124993 0.008730 0.102659 0.059270 0.004140 0.486019 0.475323 0.385039 0.011031 0.012689 0.001668 -0.059485 -0.486019 -0.475323 -0.385039 -0.013067 -0.010581 0.059391 -0.003743 9.1 + -0.1750 -5.5231 -0.004507 -0.046807 -0.487415 -0.312546 -0.330476 -0.008727 -0.008428 -0.309250 -0.298639 -0.146192 -0.141176 -0.125598 -0.121289 0.048994 -0.084933 0.001046 0.039735 -0.069665 0.012047 0.297883 0.349318 0.417531 -0.002601 0.016200 0.019152 0.042313 0.297883 0.349318 0.417531 0.016100 -0.003164 0.042955 0.017664 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2 -6.8385 -37.3150 1.000067 -0.000254 -0.000815 0.000222 -0.000079 -0.000076 0.000015 0.000015 0.000038 0.000050 0.000038 0.000050 2.2 + -0.6230 -10.3411 0.014785 1.132718 -0.129310 -0.008140 -0.010467 -0.010108 0.007325 0.007074 0.012533 -0.020962 0.012533 -0.020962 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.84 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.20 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF INT CPU TIMES * 1.40 0.52 0.74 REAL TIME * 3.33 SEC DISK USED * 7.85 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.2) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 35 10 0 -398.45096267 -398.47878487 -0.02782220 0.18167076 0.00001450 0.00033648 0.40D+00 0.53 2 25 9 0 -398.47986179 -398.48004187 -0.00018008 0.01673252 0.00000004 0.00000038 0.20D-01 1.07 3 19 4 0 -398.48004261 -398.48004262 -0.00000001 0.00009456 0.00000015 0.00000213 0.23D-03 1.40 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.15D-06 First order spin density matrix for state 1.2 saved on record 2140.2 (density set 1) First order charge density matrix for state 1.2 saved on record 2140.2 (density set 2) First order spin density matrix for state 2.2 saved on record 2140.2 (density set 3) First order charge density matrix for state 2.2 saved on record 2140.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.48993389 Nuclear energy 13.07803272 Kinetic energy 398.44346973 One electron energy -573.69742782 Two electron energy 162.12946121 Virial ratio 2.00011661 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.81793208 -0.78986780 a.u. 0.000000 -2.078840 -2.007512 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47015135 Nuclear energy 13.07803272 Kinetic energy 398.88096513 One electron energy -575.78857064 Two electron energy 164.24038657 Virial ratio 1.99897008 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.09143102 0.08829390 a.u. 0.000000 0.232379 0.224406 Debye State-averaged charge density matrix saved on record 2140.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.81793208 A.U. -2.07883982 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.52503699 A.U. 1.33442351 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.09143102 A.U. 0.23237925 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.78986780 A.U. -2.00751221 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.54369173 A.U. -1.38183602 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> 0.08829390 A.U. 0.22440600 DEBYE NATURAL ORBITALS ---------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.096435 1.000059 0.000432 0.001276 -0.002779 -0.000525 0.000054 0.000052 0.000063 0.000061 -0.000683 -0.000660 -0.000076 -0.000074 0.000014 -0.000024 -0.000010 -0.000096 0.000165 0.000022 0.000099 0.001115 0.000072 0.000009 0.000047 -0.000012 -0.000468 0.000099 0.001115 0.000072 0.000047 0.000007 -0.000468 0.000005 2.1 2.00000 -9.095270 0.001072 1.007694 0.009585 -0.050586 -0.008597 0.005606 0.005414 0.005247 0.005067 -0.013635 -0.013168 -0.001240 -0.001198 0.000307 -0.000528 -0.000062 -0.001697 0.002908 0.000435 0.000583 0.021250 0.000946 0.000145 0.000831 -0.000164 -0.008259 0.000583 0.021250 0.000946 0.000835 0.000116 -0.008260 0.000124 3.1 2.00000 -6.774772 0.000000 0.000000 0.000000 0.000000 0.000000 -0.694642 0.719323 0.000096 -0.000099 0.001046 -0.001084 -0.000041 0.000042 0.000641 0.000370 0.000026 -0.000792 -0.000457 -0.000032 0.001228 0.000943 -0.000239 -0.000054 -0.000275 -0.000028 -0.000342 -0.001228 -0.000943 0.000239 0.000276 0.000044 0.000343 0.000017 4.1 2.00000 -6.773825 0.000130 -0.005813 0.013246 -0.005899 -0.000651 0.719201 0.694524 -0.003096 -0.002990 -0.000681 -0.000657 -0.000145 -0.000140 0.000095 -0.000200 0.000511 -0.000272 0.000516 -0.000630 0.001976 0.000181 0.000008 -0.000046 -0.000504 0.000293 -0.000306 0.001976 0.000181 0.000008 -0.000505 -0.000029 -0.000296 0.000303 5.1 1.99891 -1.055403 0.002133 0.021803 0.983391 -0.067014 0.014758 -0.011930 -0.011520 -0.012538 -0.012107 -0.017696 -0.017089 0.000377 0.000364 0.003599 -0.006142 -0.001311 -0.000783 0.001897 -0.007751 0.231245 -0.141153 -0.001056 0.000065 -0.024077 0.005150 0.010454 0.231245 -0.141153 -0.001056 -0.024060 0.000905 0.010628 0.004782 6.1 1.99562 -0.668713 0.000000 0.000000 0.000000 0.000000 0.000000 0.007383 -0.007646 -0.535085 0.554097 0.094057 -0.097399 0.013051 -0.013515 0.069858 0.040333 0.002817 0.007952 0.004591 0.000321 0.497268 -0.180890 0.032006 -0.006488 -0.023406 0.003979 0.001472 -0.497268 0.180890 -0.032006 0.023618 0.005667 -0.001610 -0.003926 7.1 1.99499 -0.603965 0.000189 -0.010463 -0.204656 -0.103196 -0.022775 -0.003123 -0.003016 0.606899 0.586076 -0.079203 -0.076486 0.007026 0.006785 0.019020 -0.033843 0.012884 0.006361 -0.012211 0.017085 0.400772 -0.142146 0.005284 0.008240 -0.020467 -0.004972 -0.000979 0.400772 -0.142146 0.005284 -0.020167 0.008949 -0.001152 -0.004935 8.1 0.50836 0.038899 0.000000 0.000000 0.000000 0.000000 0.000000 0.004492 -0.004652 0.387595 -0.401367 0.307552 -0.318480 0.515805 -0.534132 0.148142 0.085530 0.005974 0.046624 0.026919 0.001880 0.429244 0.649850 1.057743 0.012880 0.008962 0.036880 -0.035892 -0.429244 -0.649850 -1.057743 -0.009406 -0.012559 0.034583 -0.038110 9.1 0.50211 0.001621 -0.001173 -0.017938 -0.340121 -0.289920 -0.545123 -0.004633 -0.004474 -0.212468 -0.205178 -0.098190 -0.094821 -0.116069 -0.112086 -0.000088 0.000612 -0.006578 0.004936 -0.007791 -0.010843 0.122300 0.274394 0.660019 -0.003357 0.015584 0.005591 0.025647 0.122300 0.274394 0.660020 0.015457 -0.003899 0.025826 0.004693 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.775722 1.000151 0.001555 -0.001928 0.000205 0.000415 0.000401 -0.000393 -0.000380 -0.000028 0.000349 -0.000028 0.000349 2.2 1.00000 -0.302547 0.005314 1.053321 -0.044441 0.004259 0.016424 0.015861 0.026868 0.025946 0.013331 -0.021760 0.013331 -0.021760 Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) CI vector --------- 222+0 - 0.0000000 -0.7059364 222-0 + 0.0000000 0.7059364 2220+ - -0.7033473 0.0000000 2220- + 0.7033473 0.0000000 TOTAL ENERGIES -398.48993389 -398.47015135 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 2 4 0.28 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL MULTI HF-SCF INT CPU TIMES * 3.13 1.73 0.52 0.74 REAL TIME * 7.62 SEC DISK USED * 8.68 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.48993389 2 -398.47015135 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.27D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.48993389 0.00000000 -0.14509858 0.35D-01 0.35D-01 0.14 1 2 2 1.00000000 0.00000000 -398.47015135 0.00000000 -0.15749036 0.37D-01 0.40D-01 0.14 2 1 1 1.07240206 -0.14758156 -398.63751544 -0.14758156 -0.00440344 0.15D-02 0.96D-03 2.43 2 2 2 1.07675804 -0.15735242 -398.62750377 -0.15735242 -0.00512163 0.13D-02 0.12D-02 2.43 3 1 1 1.07591064 -0.15251774 -398.64245163 -0.00493618 -0.00033297 0.93D-04 0.90D-04 4.77 3 2 2 1.08131596 -0.16315710 -398.63330846 -0.00580469 -0.00037936 0.85D-04 0.10D-03 4.77 4 1 1 1.07812728 -0.15295428 -398.64288817 -0.00043654 -0.00004284 0.19D-04 0.10D-04 7.05 4 2 2 1.08346674 -0.16363954 -398.63379090 -0.00048244 -0.00003742 0.93D-05 0.10D-04 7.05 5 1 1 1.07871834 -0.15301676 -398.64295065 -0.00006248 -0.00000774 0.38D-05 0.16D-05 9.34 5 2 2 1.08378944 -0.16368881 -398.63384016 -0.00004926 -0.00000485 0.17D-05 0.13D-05 9.34 6 1 1 1.07881701 -0.15302724 -398.64296113 -0.00001048 -0.00000136 0.58D-06 0.30D-06 11.63 6 2 2 1.08378434 -0.16369528 -398.63384663 -0.00000647 -0.00000074 0.26D-06 0.20D-06 11.63 7 1 1 1.07889724 -0.15302892 -398.64296281 -0.00000168 -0.00000024 0.13D-06 0.51D-07 13.94 7 2 2 1.08381536 -0.16369622 -398.63384758 -0.00000095 -0.00000013 0.58D-07 0.32D-07 13.94 8 1 1 1.07893412 -0.15302923 -398.64296312 -0.00000031 -0.00000005 0.27D-07 0.11D-07 16.20 8 2 2 1.08382697 -0.16369639 -398.63384775 -0.00000017 -0.00000003 0.15D-07 0.62D-08 16.20 9 1 1 1.07894847 -0.15302930 -398.64296319 -0.00000007 -0.00000001 0.57D-08 0.25D-08 18.50 9 2 2 1.08382892 -0.16369643 -398.63384778 -0.00000004 -0.00000001 0.33D-08 0.15D-08 18.50 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.2% S 0.2% 3.2% P 0.7% 10.9% 39.7% Initialization: 0.6% Other: 44.4% Total CPU: 18.5 seconds ===================================== Wavefunction saved on 6000.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- 0.0000000 0.9590292 2220+- 0.9579930 0.0000000 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.96266613 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00011032 0.00000000 -0.00001564 Singles 0.03332021 -0.05059022 -0.05161005 Pairs 0.04563697 -0.10243908 -0.10140360 Total 1.07906750 -0.15302930 -0.15302930 --------------------------------------------------- Reference energy -398.48993389 Nuclear energy 13.07803272 Kinetic energy 398.69537918 One electron energy -573.87928765 Two electron energy 162.15829175 Virial quotient -0.99986853 Correlation energy -0.15302930 !MRCI STATE 1.2 ENERGY -398.64296319 Cluster corrected energies -398.65504462 (Davidson) -398.65504462 (externals) -398.65238472 (Pople) -398.65238472 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.70518085 -0.68098520 a.u. 0.000000 -1.792274 -1.730778 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.96042034 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00026843 0.00000000 -0.00004053 Singles 0.03337860 -0.04960303 -0.05079505 Pairs 0.05047282 -0.11409340 -0.11286084 Total 1.08411986 -0.16369643 -0.16369643 --------------------------------------------------- Reference energy -398.47015135 Nuclear energy 13.07803272 Kinetic energy 398.80084534 One electron energy -575.34528071 Two electron energy 163.63340021 Virial quotient -0.99958125 Correlation energy -0.16369643 !MRCI STATE 2.2 ENERGY -398.63384778 Cluster corrected energies -398.64757028 (Davidson) -398.64757028 (externals) -398.64457453 (Pople) -398.64457453 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.03507872 0.03387511 a.u. 0.000000 0.089155 0.086096 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.45812077 A.U. 1.16435060 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.47439796 A.U. -1.20572037 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 2 5 0.73 700 1000 2100 2140 6000 GEOM BASIS RHF MCSCF MRCI PROGRAMS * TOTAL CI MULTI HF-SCF INT CPU TIMES * 21.84 18.70 1.73 0.52 0.74 REAL TIME * 46.71 SEC DISK USED * 9.44 MB ********************************************************************************************************************************** *** Displaced geometries DO I = 1.00000000 DO I = 1.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 2 5 0.73 700 1000 2100 2140 6000 GEOM BASIS RHF MCSCF MRCI PROGRAMS * TOTAL CI MULTI HF-SCF INT CPU TIMES * 21.84 18.70 1.73 0.52 0.74 REAL TIME * 46.71 SEC DISK USED * 9.44 MB ********************************************************************************************************************************** SETTING R2 = 2.50000000 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 3140.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 28 6 0 -398.48004260 -398.48004262 -0.00000002 0.00001472 0.00000221 0.00003356 0.23D-04 0.28 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.19D-05 First order spin density matrix for state 1.2 saved on record 3140.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3140.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3140.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3140.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.48993394 Nuclear energy 13.07803272 Kinetic energy 398.44345864 One electron energy -573.69739536 Two electron energy 162.12942870 Virial ratio 2.00011664 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.81789764 -0.78983454 a.u. 0.000000 -2.078752 -2.007428 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47015130 Nuclear energy 13.07803272 Kinetic energy 398.88096254 One electron energy -575.78857916 Two electron energy 164.24039514 Virial ratio 1.99897009 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.09145945 0.08832135 a.u. 0.000000 0.232452 0.224476 Debye State-averaged charge density matrix saved on record 3140.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.81789764 A.U. -2.07875229 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.52499467 A.U. 1.33431595 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.09145945 A.U. 0.23245151 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.78983454 A.U. -2.00742768 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.54364790 A.U. -1.38172464 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> 0.08832135 A.U. 0.22447578 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged) Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 1.0000 1.0000 1.0000 1.0000 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.096436 1.000059 0.000432 0.001276 -0.002779 -0.000525 0.000054 0.000052 0.000063 0.000061 -0.000683 -0.000660 -0.000076 -0.000074 0.000014 -0.000024 -0.000010 -0.000096 0.000165 0.000022 0.000099 0.001115 0.000072 0.000009 0.000047 -0.000012 -0.000468 0.000099 0.001115 0.000072 0.000047 0.000007 -0.000468 0.000005 2.1 2.00000 -9.095271 0.001072 1.007694 0.009586 -0.050586 -0.008597 0.005606 0.005414 0.005247 0.005067 -0.013635 -0.013168 -0.001240 -0.001198 0.000307 -0.000528 -0.000062 -0.001697 0.002908 0.000435 0.000583 0.021250 0.000946 0.000145 0.000831 -0.000164 -0.008259 0.000583 0.021250 0.000946 0.000835 0.000116 -0.008260 0.000124 3.1 2.00000 -6.774773 0.000000 0.000000 0.000000 0.000000 0.000000 -0.694642 0.719323 0.000096 -0.000099 0.001046 -0.001084 -0.000041 0.000042 0.000641 0.000370 0.000026 -0.000792 -0.000457 -0.000032 0.001228 0.000943 -0.000239 -0.000054 -0.000275 -0.000028 -0.000342 -0.001228 -0.000943 0.000239 0.000276 0.000044 0.000343 0.000017 4.1 2.00000 -6.773826 0.000130 -0.005813 0.013246 -0.005899 -0.000651 0.719201 0.694524 -0.003096 -0.002990 -0.000681 -0.000657 -0.000145 -0.000140 0.000095 -0.000200 0.000511 -0.000272 0.000516 -0.000630 0.001976 0.000181 0.000008 -0.000046 -0.000504 0.000293 -0.000306 0.001976 0.000181 0.000008 -0.000505 -0.000029 -0.000296 0.000303 5.1 1.99891 -1.055404 0.002133 0.021803 0.983391 -0.067014 0.014758 -0.011930 -0.011520 -0.012538 -0.012108 -0.017696 -0.017089 0.000377 0.000364 0.003599 -0.006142 -0.001311 -0.000783 0.001897 -0.007751 0.231245 -0.141153 -0.001056 0.000065 -0.024077 0.005150 0.010454 0.231245 -0.141153 -0.001056 -0.024060 0.000905 0.010628 0.004782 6.1 1.99562 -0.668713 0.000000 0.000000 0.000000 0.000000 0.000000 0.007383 -0.007646 -0.535085 0.554097 0.094057 -0.097399 0.013050 -0.013514 0.069858 0.040333 0.002817 0.007952 0.004591 0.000321 0.497268 -0.180890 0.032005 -0.006488 -0.023406 0.003979 0.001471 -0.497268 0.180890 -0.032005 0.023618 0.005667 -0.001609 -0.003926 7.1 1.99499 -0.603965 0.000189 -0.010464 -0.204657 -0.103197 -0.022775 -0.003123 -0.003015 0.606899 0.586076 -0.079204 -0.076486 0.007026 0.006785 0.019020 -0.033843 0.012884 0.006361 -0.012211 0.017086 0.400772 -0.142145 0.005284 0.008240 -0.020467 -0.004972 -0.000980 0.400772 -0.142145 0.005284 -0.020167 0.008949 -0.001152 -0.004935 8.1 0.50836 0.038898 0.000000 0.000000 0.000000 0.000000 0.000000 0.004492 -0.004652 0.387591 -0.401363 0.307552 -0.318480 0.515814 -0.534141 0.148145 0.085531 0.005974 0.046627 0.026920 0.001880 0.429244 0.649849 1.057739 0.012880 0.008962 0.036881 -0.035894 -0.429244 -0.649850 -1.057740 -0.009406 -0.012559 0.034585 -0.038111 9.1 0.50211 0.001620 -0.001173 -0.017939 -0.340123 -0.289922 -0.545123 -0.004633 -0.004474 -0.212459 -0.205170 -0.098191 -0.094822 -0.116077 -0.112094 -0.000087 0.000611 -0.006579 0.004937 -0.007793 -0.010847 0.122296 0.274390 0.660027 -0.003357 0.015583 0.005590 0.025642 0.122296 0.274390 0.660027 0.015457 -0.003899 0.025822 0.004692 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.775722 1.000151 0.001555 -0.001928 0.000205 0.000415 0.000401 -0.000393 -0.000380 -0.000028 0.000349 -0.000028 0.000349 2.2 1.00000 -0.302548 0.005314 1.053322 -0.044442 0.004259 0.016425 0.015861 0.026869 0.025947 0.013331 -0.021759 0.013331 -0.021759 Diabatic orbital dump (state averaged) at molpro section 3140.2 (Orbital set 2) CI vector --------- 222+0 - 0.0000000 -0.7059365 222-0 + 0.0000000 0.7059365 2220+ - -0.7033474 0.0000000 2220- + 0.7033474 0.0000000 TOTAL ENERGIES -398.48993394 -398.47015130 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 6 0.84 700 1000 2100 2140 6000 3140 GEOM BASIS RHF MCSCF MRCI MCSCF PROGRAMS * TOTAL MULTI CI MULTI HF-SCF INT CPU TIMES * 22.49 0.65 18.70 1.73 0.52 0.74 REAL TIME * 47.90 SEC DISK USED * 9.44 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3140.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.48993394 2 -398.47015130 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.27D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.01 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.48993394 0.00000000 -0.14509848 0.35D-01 0.35D-01 0.17 1 2 2 1.00000000 0.00000000 -398.47015130 0.00000000 -0.15749039 0.37D-01 0.40D-01 0.17 2 1 1 1.07240196 -0.14758153 -398.63751547 -0.14758153 -0.00440343 0.15D-02 0.96D-03 2.49 2 2 2 1.07675804 -0.15735248 -398.62750378 -0.15735248 -0.00512163 0.13D-02 0.12D-02 2.49 3 1 1 1.07591059 -0.15251771 -398.64245165 -0.00493618 -0.00033297 0.93D-04 0.90D-04 4.77 3 2 2 1.08131598 -0.16315717 -398.63330848 -0.00580469 -0.00037936 0.85D-04 0.10D-03 4.77 4 1 1 1.07812721 -0.15295426 -398.64288820 -0.00043654 -0.00004284 0.19D-04 0.10D-04 7.01 4 2 2 1.08346673 -0.16363961 -398.63379091 -0.00048244 -0.00003742 0.93D-05 0.10D-04 7.01 5 1 1 1.07871826 -0.15301674 -398.64295068 -0.00006248 -0.00000774 0.38D-05 0.16D-05 9.31 5 2 2 1.08378942 -0.16368887 -398.63384017 -0.00004926 -0.00000485 0.17D-05 0.13D-05 9.31 6 1 1 1.07881693 -0.15302722 -398.64296116 -0.00001048 -0.00000136 0.58D-06 0.30D-06 11.58 6 2 2 1.08378430 -0.16369534 -398.63384665 -0.00000647 -0.00000074 0.26D-06 0.20D-06 11.58 7 1 1 1.07889715 -0.15302890 -398.64296284 -0.00000168 -0.00000024 0.13D-06 0.51D-07 13.84 7 2 2 1.08381531 -0.16369629 -398.63384759 -0.00000095 -0.00000013 0.58D-07 0.32D-07 13.84 8 1 1 1.07893403 -0.15302921 -398.64296315 -0.00000031 -0.00000005 0.27D-07 0.11D-07 16.15 8 2 2 1.08382692 -0.16369646 -398.63384776 -0.00000017 -0.00000003 0.15D-07 0.62D-08 16.15 9 1 1 1.07894838 -0.15302928 -398.64296322 -0.00000007 -0.00000001 0.57D-08 0.25D-08 18.40 9 2 2 1.08382887 -0.16369649 -398.63384779 -0.00000004 -0.00000001 0.33D-08 0.15D-08 18.40 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.1% S 0.1% 3.4% P 1.0% 10.4% 39.9% Initialization: 0.8% Other: 44.3% Total CPU: 18.4 seconds ===================================== Wavefunction saved on 6100.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- 0.0000000 0.9590293 2220+- 0.9579931 0.0000000 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.96266618 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00011030 0.00000000 -0.00001564 Singles 0.03332009 -0.05059017 -0.05160999 Pairs 0.04563700 -0.10243911 -0.10140364 Total 1.07906739 -0.15302928 -0.15302928 --------------------------------------------------- Reference energy -398.48993394 Nuclear energy 13.07803272 Kinetic energy 398.69537710 One electron energy -573.87927693 Two electron energy 162.15828099 Virial quotient -0.99986854 Correlation energy -0.15302928 !MRCI STATE 1.2 ENERGY -398.64296322 Cluster corrected energies -398.65504463 (Davidson) -398.65504463 (externals) -398.65238474 (Pople) -398.65238474 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.70515997 -0.68096504 a.u. 0.000000 -1.792220 -1.730727 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.96042036 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00026844 0.00000000 -0.00004053 Singles 0.03337845 -0.04960289 -0.05079491 Pairs 0.05047292 -0.11409360 -0.11286105 Total 1.08411982 -0.16369649 -0.16369649 --------------------------------------------------- Reference energy -398.47015130 Nuclear energy 13.07803272 Kinetic energy 398.80084452 One electron energy -575.34528328 Two electron energy 163.63340276 Virial quotient -0.99958125 Correlation energy -0.16369649 !MRCI STATE 2.2 ENERGY -398.63384779 Cluster corrected energies -398.64757029 (Davidson) -398.64757029 (externals) -398.64457454 (Pople) -398.64457454 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.03509471 0.03389055 a.u. 0.000000 0.089196 0.086136 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.45809642 A.U. 1.16428870 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.47437274 A.U. -1.20565628 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 7 1.30 700 1000 2100 2140 6000 3140 6100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI PROGRAMS * TOTAL CI MULTI CI MULTI HF-SCF INT CPU TIMES * 41.07 18.58 0.65 18.70 1.73 0.52 0.74 REAL TIME * 86.42 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** SETTING E1(1) = -398.64296322 AU SETTING E2(1) = -398.63384779 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6100.2 to file 8 Bra wavefunction restored from record 6100.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7000.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.70515997 A.U. -1.79222049 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.68096504 A.U. -1.73072713 DEBYE Transition density matrix for states <1.2||2.2> saved on 7000.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.45809642 A.U. 1.16428870 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.47437274 A.U. -1.20565628 DEBYE Transition density matrix for states <2.2||1.2> saved on 7000.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.45809642 A.U. 1.16428870 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.47437274 A.U. -1.20565628 DEBYE Transition density matrix for states <2.2||2.2> saved on 7000.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.03509471 A.U. 0.08919602 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> 0.03389055 A.U. 0.08613555 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 8 1.40 700 1000 2100 2140 6000 3140 6100 7000 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI PROGRAMS * TOTAL CI CI MULTI CI MULTI HF-SCF INT CPU TIMES * 41.54 0.47 18.58 0.65 18.70 1.73 0.52 0.74 REAL TIME * 87.55 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6100.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7100.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.70515177 A.U. -1.79219965 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.68095712 A.U. -1.73070700 DEBYE Transition density matrix for states <1.2||2.2> saved on 7100.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.45808389 A.U. 1.16425685 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.47435977 A.U. -1.20562330 DEBYE Transition density matrix for states <2.2||1.2> saved on 7100.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.45808696 A.U. 1.16426466 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.47436295 A.U. -1.20563139 DEBYE Transition density matrix for states <2.2||2.2> saved on 7100.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.03509895 A.U. 0.08920679 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> 0.03389464 A.U. 0.08614594 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.53 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI CI MULTI HF-SCF INT CPU TIMES * 42.02 0.47 0.47 18.58 0.65 18.70 1.73 0.52 0.74 REAL TIME * 88.55 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3140.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) Delta R 1.00000000 Transition density (R|R) from 7000.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7100.2 for states 1.2 - 1.2 Transition density (R|R) from 7000.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7100.2 for states 1.2 - 2.2 CI contribution: 0.00000000 Overlap contribution: 0.00000000 Orbital contribution: 0.00000000 !Total NACME: 0.00000000 Transition density (R|R) from 7000.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7100.2 for states 2.2 - 1.2 CI contribution: 0.00000000 Overlap contribution: 0.00000000 Orbital contribution: 0.00000000 !Total NACME: 0.00000000 Transition density (R|R) from 7000.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7100.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 1.000000 0.000000 0.000000 1.000000 ADIABATIC-DIABATIC TRANSFORMATION(CI) 1.000000 0.000000 0.000000 1.000000 HDIAB(CI) -398.642963 0.000000 0.000000 -398.633848 STATE OVERLAP MATRIX(TOT) 1.000000 0.000000 0.000000 1.000000 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 1.000000 0.000000 0.000000 1.000000 HDIAB(TOT) -398.642963 0.000000 0.000000 -398.633848 MIXING ANGLE(CI): 0.0000 DEGREE MIXING ANGLE(TOT): 0.0000 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI MULTI CI MULTI HF-SCF INT CPU TIMES * 42.05 0.03 0.47 0.47 18.58 0.65 18.70 1.73 0.52 0.74 REAL TIME * 88.73 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** SETTING MIXCI(1) = 0.00000000 DEGREE SETTING H11CI(1) = -398.64296322 AU SETTING H21CI(1) = 0.00000000 AU SETTING H22CI(1) = -398.63384779 AU SETTING MIXTOT(1) = 0.00000000 DEGREE SETTING H11(1) = -398.64296322 AU SETTING H21(1) = 0.00000000 AU SETTING H22(1) = -398.63384779 AU Diabatic energies for H2S, obtained from CI-vectors R E1 E2 H11CI H22CI H21CI MIXCI 2.50 -398.64296322 -398.63384779 -398.64296322 -398.63384779 0.00000000 0.00 2.55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 2.60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 Diabatic energies for H2S, obtained from CI-vectors and orbital correction R E1 E2 H11 H22 H21 MIXTOT 2.50 -398.64296322 -398.63384779 -398.64296322 -398.63384779 0.00000000 0.00 2.55 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 2.60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 DO I = 2.00000000 DO I = 2.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI MULTI CI MULTI HF-SCF INT CPU TIMES * 42.06 0.03 0.47 0.47 18.58 0.65 18.70 1.73 0.52 0.74 REAL TIME * 88.74 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** SETTING R2 = 2.55000000 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.548446609 -0.088993717 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.550000000 (1.322943122) (1.349401985) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.94977714 Eigenvalues of metric 1 0.911E-03 0.110E-02 0.926E-02 0.164E-01 0.442E-01 0.468E-01 0.625E-01 0.740E-01 2 0.470E-01 0.124E+00 0.140E+00 0.505E+00 0.561E+00 0.565E+00 0.714E+00 0.725E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220180. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.07 SEC SORT2 READ 220180. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL INT DDR CI CI CI MULTI CI MULTI HF-SCF INT CPU TIMES * 42.75 0.69 0.03 0.47 0.47 18.58 0.65 18.70 1.73 0.52 0.74 REAL TIME * 90.34 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 3140.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 19 10 0 -398.48236718 -398.48257231 -0.00020513 0.01800498 0.00000017 0.00000513 0.39D-01 0.48 2 20 4 0 -398.48257327 -398.48257329 -0.00000002 0.00012957 0.00000073 0.00000779 0.43D-03 0.80 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.73D-06 First order spin density matrix for state 1.2 saved on record 3140.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3140.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3140.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3140.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49188602 Nuclear energy 12.94977714 Kinetic energy 398.43886282 One electron energy -573.56994823 Two electron energy 162.12828507 Virial ratio 2.00013308 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.88604721 -0.66329117 a.u. 0.000000 -2.251960 -1.685808 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47326057 Nuclear energy 12.94977714 Kinetic energy 398.83961467 One electron energy -575.51828617 Two electron energy 164.09524846 Virial ratio 1.99908145 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.16483477 -0.04309652 a.u. 0.000000 0.418941 -0.109533 Debye State-averaged charge density matrix saved on record 3140.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.88604721 A.U. -2.25195987 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.43380686 A.U. 1.10255484 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.16483477 A.U. 0.41894076 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.66329117 A.U. -1.68580758 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.64508113 A.U. -1.63952530 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.04309652 A.U. -0.10953326 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.049970 0.001745 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 0.9999 0.9999 0.9993 0.9997 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.094487 1.000058 0.000427 0.001263 -0.002717 -0.000507 0.000051 0.000053 0.000054 0.000062 -0.000639 -0.000683 -0.000072 -0.000075 0.000017 -0.000021 -0.000009 -0.000105 0.000159 0.000020 0.000097 0.001152 0.000071 0.000009 0.000048 -0.000010 -0.000482 0.000099 0.001017 0.000067 0.000040 0.000007 -0.000439 0.000003 2.1 2.00000 -9.092997 0.001058 1.007585 0.009189 -0.049447 -0.008278 0.005403 0.005424 0.005013 0.005140 -0.012872 -0.013504 -0.001166 -0.001199 0.000349 -0.000474 -0.000057 -0.001824 0.002815 0.000405 0.000583 0.021770 0.000903 0.000148 0.000845 -0.000129 -0.008468 0.000564 0.019617 0.000895 0.000775 0.000123 -0.007825 0.000102 3.1 2.00000 -6.772461 0.000017 -0.000625 0.001446 -0.000828 -0.000115 -0.623464 0.781815 -0.000207 -0.000235 0.000804 -0.001118 -0.000061 0.000025 0.000652 0.000343 0.000065 -0.000778 -0.000363 -0.000083 0.001571 0.000838 -0.000223 -0.000055 -0.000336 0.000001 -0.000350 -0.000949 -0.000729 0.000230 0.000193 0.000040 0.000254 0.000045 4.1 2.00000 -6.771538 0.000123 -0.005697 0.012906 -0.005548 -0.000570 0.781719 0.623338 -0.002780 -0.002960 -0.000591 -0.000591 -0.000122 -0.000140 0.000023 -0.000249 0.000497 -0.000245 0.000488 -0.000600 0.001783 0.000202 0.000015 -0.000037 -0.000470 0.000278 -0.000304 0.002057 -0.000022 -0.000028 -0.000493 -0.000033 -0.000235 0.000281 5.1 1.99884 -1.050543 0.002024 0.021343 0.982964 -0.059798 0.017248 -0.011145 -0.011529 -0.009759 -0.012049 -0.011570 -0.018293 0.000730 0.000623 0.003503 -0.006333 -0.001267 -0.002431 -0.000057 -0.007293 0.231136 -0.139221 -0.002524 -0.000003 -0.024080 0.004668 0.009421 0.221936 -0.142881 -0.001814 -0.023054 0.000874 0.013135 0.004400 6.1 1.99506 -0.662326 0.000151 0.000714 0.000519 -0.012997 -0.006615 0.007062 -0.007683 -0.535712 0.553765 0.081362 -0.094811 0.010610 -0.012880 0.068890 0.039173 0.002485 0.009955 0.006872 -0.000129 0.496680 -0.183394 0.033589 -0.006522 -0.023458 0.004135 0.003005 -0.487320 0.187807 -0.026482 0.023027 0.005469 -0.005589 -0.003473 7.1 1.99446 -0.599494 0.000094 -0.010918 -0.204889 -0.093027 -0.017779 -0.002774 -0.003269 0.606692 0.585285 -0.067896 -0.079129 0.009160 0.006726 0.019828 -0.032953 0.012613 0.004636 -0.014101 0.017014 0.401788 -0.138009 0.003242 0.008227 -0.020478 -0.005186 -0.002977 0.393645 -0.149576 0.000722 -0.019859 0.008642 0.003279 -0.005043 8.1 0.50911 0.037810 0.000225 0.001780 0.010661 -0.018820 -0.041464 0.005131 -0.004685 0.407841 -0.395993 0.286798 -0.307507 0.482446 -0.510738 0.144729 0.084846 0.006869 0.047097 0.030924 0.001374 0.416486 0.623811 1.031771 0.013291 0.008847 0.037530 -0.034214 -0.452127 -0.613033 -0.972011 -0.009828 -0.011876 0.022858 -0.035933 9.1 0.50253 0.002301 -0.001197 -0.018318 -0.345864 -0.286883 -0.529003 -0.005068 -0.004577 -0.224076 -0.210222 -0.093935 -0.100194 -0.098421 -0.128084 0.001478 0.000636 -0.007031 0.005745 -0.008837 -0.010532 0.130282 0.290111 0.684767 -0.003694 0.015593 0.004191 0.026467 0.145000 0.260199 0.602942 0.015688 -0.003895 0.031883 0.003891 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.773471 1.000149 0.001539 -0.001893 0.000206 0.000396 0.000400 -0.000374 -0.000379 -0.000027 0.000347 -0.000027 0.000329 2.2 1.00000 -0.300468 0.005137 1.051464 -0.043149 0.004990 0.015356 0.015726 0.025943 0.025943 0.013391 -0.021683 0.012779 -0.020927 Diabatic orbital dump (state averaged) at molpro section 3140.2 (Orbital set 2) CI vector --------- 222+0 - 0.0752249 -0.7015614 222-0 + -0.0752249 0.7015614 2220- + 0.6990810 0.0745801 2220+ - -0.6990810 -0.0745801 TOTAL ENERGIES -398.49188602 -398.47326057 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL MULTI INT DDR CI CI CI MULTI CI MULTI HF-SCF CPU TIMES * 43.87 1.12 0.69 0.03 0.47 0.47 18.58 0.65 18.70 1.73 0.52 REAL TIME * 93.24 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3140.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49188602 2 -398.47326057 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.01 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49188602 0.00000000 -0.14530780 0.36D-01 0.35D-01 0.18 1 2 2 1.00000000 0.00000000 -398.47326057 0.00000000 -0.15662253 0.38D-01 0.39D-01 0.18 2 1 1 1.07307613 -0.14800656 -398.63989257 -0.14800656 -0.00457830 0.14D-02 0.10D-02 2.52 2 2 2 1.07672189 -0.15675649 -398.63001706 -0.15675649 -0.00525552 0.13D-02 0.12D-02 2.52 3 1 1 1.07675646 -0.15321896 -398.64510498 -0.00521240 -0.00038947 0.98D-04 0.11D-03 4.87 3 2 2 1.08122701 -0.16278203 -398.63604260 -0.00602554 -0.00042425 0.92D-04 0.12D-03 4.87 4 1 1 1.07914885 -0.15374583 -398.64563185 -0.00052687 -0.00005478 0.20D-04 0.14D-04 7.18 4 2 2 1.08348983 -0.16333236 -398.63659293 -0.00055033 -0.00004677 0.12D-04 0.12D-04 7.18 5 1 1 1.07971887 -0.15382590 -398.64571192 -0.00008008 -0.00000965 0.40D-05 0.21D-05 9.53 5 2 2 1.08384421 -0.16339526 -398.63665583 -0.00006290 -0.00000660 0.21D-05 0.17D-05 9.53 6 1 1 1.07979529 -0.15383882 -398.64572484 -0.00001292 -0.00000167 0.64D-06 0.38D-06 11.86 6 2 2 1.08384651 -0.16340413 -398.63666470 -0.00000887 -0.00000104 0.35D-06 0.27D-06 11.86 7 1 1 1.07988551 -0.15384092 -398.64572694 -0.00000210 -0.00000032 0.15D-06 0.71D-07 14.17 7 2 2 1.08389381 -0.16340546 -398.63666604 -0.00000133 -0.00000020 0.80D-07 0.48D-07 14.17 8 1 1 1.07992701 -0.15384134 -398.64572735 -0.00000042 -0.00000007 0.32D-07 0.15D-07 16.48 8 2 2 1.08391230 -0.16340571 -398.63666628 -0.00000025 -0.00000004 0.20D-07 0.95D-08 16.48 9 1 1 1.07994152 -0.15384143 -398.64572744 -0.00000009 -0.00000002 0.70D-08 0.34D-08 18.79 9 2 2 1.08391642 -0.16340577 -398.63666634 -0.00000005 -0.00000001 0.48D-08 0.21D-08 18.79 10 1 1 1.07994980 -0.15384145 -398.64572746 -0.00000002 0.00000000 0.14D-08 0.74D-09 20.09 10 2 2 1.08391680 -0.16340577 -398.63666634 0.00000000 -0.00000001 0.45D-08 0.21D-08 20.09 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.2% S 0.3% 3.2% P 0.9% 11.0% 40.6% Initialization: 0.8% Other: 43.0% Total CPU: 20.1 seconds ===================================== Wavefunction saved on 6100.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.2526803 0.9244871 2220+- 0.9236403 0.2520415 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.95001150 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.02597955 0.00000000 -0.00360714 Singles 0.03470927 -0.05117256 -0.05100319 Pairs 0.04731759 -0.10266889 -0.09923112 Total 1.10800642 -0.15384145 -0.15384145 --------------------------------------------------- Reference energy -398.49188602 Nuclear energy 12.94977714 Kinetic energy 398.68725457 One electron energy -573.82004824 Two electron energy 162.22454363 Virial quotient -0.99989584 Correlation energy -0.15384145 !MRCI STATE 1.2 ENERGY -398.64572746 Cluster corrected energies -398.65802706 (Davidson) -398.65802706 (externals) -398.65532381 (Pople) -398.65532381 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.86120985 -0.38257964 a.u. 0.000000 -2.188834 -0.972357 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.94801716 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.02653003 0.00000000 -0.00389617 Singles 0.03491156 -0.05047664 -0.05049341 Pairs 0.05123156 -0.11292913 -0.10901619 Total 1.11267314 -0.16340577 -0.16340577 --------------------------------------------------- Reference energy -398.47326057 Nuclear energy 12.94977714 Kinetic energy 398.76114106 One electron energy -574.99665280 Two electron energy 163.41020932 Virial quotient -0.99968785 Correlation energy -0.16340577 !MRCI STATE 2.2 ENERGY -398.63666634 Cluster corrected energies -398.65037883 (Davidson) -398.65037883 (externals) -398.64738572 (Pople) -398.64738572 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.20062839 -0.27072765 a.u. 0.000000 0.509913 -0.688076 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.60611929 A.U. -1.54050066 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI MULTI INT DDR CI CI CI MULTI CI MULTI CPU TIMES * 64.15 20.28 1.12 0.69 0.03 0.47 0.47 18.58 0.65 18.70 1.73 REAL TIME * 135.15 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** SETTING E1(2) = -398.64572746 AU SETTING E2(2) = -398.63666634 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6100.2 to file 8 Bra wavefunction restored from record 6100.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7000.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.86120985 A.U. -2.18883372 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.38257964 A.U. -0.97235677 DEBYE Transition density matrix for states <1.2||2.2> saved on 7000.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.60611929 A.U. -1.54050066 DEBYE Transition density matrix for states <2.2||1.2> saved on 7000.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.60611929 A.U. -1.54050066 DEBYE Transition density matrix for states <2.2||2.2> saved on 7000.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.20062839 A.U. 0.50991312 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.27072765 A.U. -0.68807598 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT DDR CI CI CI MULTI CI CPU TIMES * 64.78 0.63 20.28 1.12 0.69 0.03 0.47 0.47 18.58 0.65 18.70 REAL TIME * 136.56 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6100.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7100.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.96443454 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.76872278 A.U. -1.95377044 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.52705920 A.U. -1.33956312 DEBYE Transition density matrix for states <1.2||2.2> saved on 7100.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.26329052 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.45689981 A.U. 1.16124742 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.48683473 A.U. -1.23732940 DEBYE Transition density matrix for states <2.2||1.2> saved on 7100.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.26326392 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.28768979 A.U. 0.73118662 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.65829620 A.U. -1.67311244 DEBYE Transition density matrix for states <2.2||2.2> saved on 7100.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.96438410 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.14541953 A.U. 0.36959536 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.10176630 A.U. -0.25864720 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT DDR CI CI CI MULTI CPU TIMES * 65.39 0.61 0.63 20.28 1.12 0.69 0.03 0.47 0.47 18.58 0.65 REAL TIME * 137.96 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3140.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.049970 0.001745 Delta R 0.05000000 Transition density (R|R) from 7000.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7100.2 for states 1.2 - 1.2 Transition density (R|R) from 7000.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7100.2 for states 1.2 - 2.2 CI contribution: -5.26581032 Overlap contribution: 0.02717867 Orbital contribution: -0.02537924 !Total NACME: -5.26401090 Transition density (R|R) from 7000.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7100.2 for states 2.2 - 1.2 CI contribution: 5.26527836 Overlap contribution: -0.02717867 Orbital contribution: 0.02537924 !Total NACME: 5.26347893 Transition density (R|R) from 7000.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7100.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.964435 -0.263291 0.263264 0.964384 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.964699 -0.263356 0.263356 0.964699 HDIAB(CI) -398.645099 0.002302 0.002302 -398.637295 STATE OVERLAP MATRIX(TOT) 0.964435 -0.263201 0.263174 0.964384 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.964722 -0.263272 0.263272 0.964722 HDIAB(TOT) -398.645099 0.002301 0.002301 -398.637294 MIXING ANGLE(CI): -15.2693 DEGREE MIXING ANGLE(TOT): -15.2643 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI MULTI INT DDR CI CI CI CPU TIMES * 65.42 0.03 0.61 0.63 20.28 1.12 0.69 0.03 0.47 0.47 18.58 REAL TIME * 137.99 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** SETTING MIXCI(2) = -15.26930115 DEGREE SETTING H11CI(2) = -398.64509902 AU SETTING H21CI(2) = 0.00230206 AU SETTING H22CI(2) = -398.63729479 AU SETTING MIXTOT(2) = -15.26432653 DEGREE SETTING H11(2) = -398.64509942 AU SETTING H21(2) = 0.00230139 AU SETTING H22(2) = -398.63729439 AU Diabatic energies for H2S, obtained from CI-vectors R E1 E2 H11CI H22CI H21CI MIXCI 2.50 -398.64296322 -398.63384779 -398.64296322 -398.63384779 0.00000000 0.00 2.55 -398.64572746 -398.63666634 -398.64509902 -398.63729479 0.00230206 -15.27 2.60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 Diabatic energies for H2S, obtained from CI-vectors and orbital correction R E1 E2 H11 H22 H21 MIXTOT 2.50 -398.64296322 -398.63384779 -398.64296322 -398.63384779 0.00000000 0.00 2.55 -398.64572746 -398.63666634 -398.64509942 -398.63729439 0.00230139 -15.26 2.60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 DO I = 3.00000000 DO I = 3.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI MULTI INT DDR CI CI CI CPU TIMES * 65.43 0.03 0.61 0.63 20.28 1.12 0.69 0.03 0.47 0.47 18.58 REAL TIME * 138.00 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** SETTING R2 = 2.60000000 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.598416150 -0.090738691 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.600000000 (1.322943122) (1.375860847) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.82637840 Eigenvalues of metric 1 0.931E-03 0.118E-02 0.930E-02 0.169E-01 0.448E-01 0.476E-01 0.629E-01 0.761E-01 2 0.479E-01 0.127E+00 0.142E+00 0.503E+00 0.562E+00 0.570E+00 0.714E+00 0.737E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220183. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 220183. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL INT DDR CI CI CI MULTI INT DDR CI CI CPU TIMES * 66.19 0.76 0.03 0.61 0.63 20.28 1.12 0.69 0.03 0.47 0.47 REAL TIME * 139.76 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 3140.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 52 10 0 -398.48376857 -398.48458694 -0.00081837 0.03541276 0.00000001 0.00060425 0.84D-01 0.68 2 19 7 0 -398.48458631 -398.48458953 -0.00000322 0.00296623 0.00000016 0.00000108 0.32D-02 1.13 3 19 4 0 -398.48458953 -398.48458953 0.00000000 0.00000175 0.00000001 0.00000011 0.53D-05 1.45 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.13D-07 First order spin density matrix for state 1.2 saved on record 3140.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3140.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3140.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3140.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49379518 Nuclear energy 12.82637840 Kinetic energy 398.46513893 One electron energy -573.55029595 Two electron energy 162.23012237 Virial ratio 2.00007192 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.93802354 -0.49395106 a.u. 0.000000 -2.384062 -1.255416 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47538388 Nuclear energy 12.82637840 Kinetic energy 398.77533123 One electron energy -575.15881810 Two electron energy 163.85705582 Virial ratio 1.99924783 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.23173222 -0.21973837 a.u. 0.000000 0.588966 -0.558483 Debye State-averaged charge density matrix saved on record 3140.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.93802354 A.U. -2.38406188 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.31530290 A.U. 0.80136754 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.23173222 A.U. 0.58896597 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.49395106 A.U. -1.25541613 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.72002971 A.U. -1.83001311 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.21973837 A.U. -0.55848263 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.099939 0.003490 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 0.9999 0.9997 0.9998 0.9971 0.9989 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.092324 1.000058 0.000421 0.001252 -0.002662 -0.000490 0.000049 0.000053 0.000046 0.000062 -0.000596 -0.000706 -0.000067 -0.000076 0.000019 -0.000018 -0.000009 -0.000114 0.000153 0.000018 0.000096 0.001189 0.000070 0.000009 0.000049 -0.000008 -0.000497 0.000098 0.000925 0.000062 0.000034 0.000008 -0.000410 0.000002 2.1 2.00000 -9.090600 0.001045 1.007485 0.008811 -0.048411 -0.007976 0.005199 0.005425 0.004778 0.005230 -0.012109 -0.013858 -0.001093 -0.001203 0.000392 -0.000421 -0.000051 -0.001961 0.002712 0.000376 0.000597 0.022313 0.000864 0.000149 0.000859 -0.000095 -0.008687 0.000531 0.018049 0.000843 0.000715 0.000129 -0.007383 0.000079 3.1 2.00000 -6.770042 0.000032 -0.001187 0.002715 -0.001529 -0.000207 -0.552198 0.833669 -0.000423 -0.000323 0.000615 -0.001167 -0.000075 0.000009 0.000656 0.000311 0.000100 -0.000769 -0.000285 -0.000124 0.001884 0.000762 -0.000209 -0.000056 -0.000389 0.000026 -0.000366 -0.000695 -0.000594 0.000215 0.000120 0.000036 0.000192 0.000067 4.1 2.00000 -6.769119 0.000115 -0.005517 0.012378 -0.005138 -0.000488 0.833596 0.552069 -0.002483 -0.002911 -0.000472 -0.000533 -0.000099 -0.000138 -0.000041 -0.000287 0.000481 -0.000224 0.000451 -0.000568 0.001560 0.000243 0.000020 -0.000029 -0.000430 0.000262 -0.000303 0.002071 -0.000206 -0.000057 -0.000471 -0.000036 -0.000171 0.000259 5.1 1.99876 -1.045788 0.001911 0.020859 0.982514 -0.053590 0.019361 -0.010402 -0.011487 -0.007156 -0.011991 -0.006141 -0.019267 0.000991 0.000898 0.003418 -0.006491 -0.001219 -0.003942 -0.001853 -0.006826 0.231011 -0.137689 -0.003976 -0.000069 -0.024086 0.004177 0.008549 0.213014 -0.143287 -0.002394 -0.022086 0.000840 0.015224 0.004059 6.1 1.99429 -0.655947 0.000296 0.001365 0.000715 -0.024310 -0.012480 0.006782 -0.007764 -0.536510 0.553372 0.069576 -0.092357 0.008449 -0.012375 0.067909 0.037941 0.002141 0.011874 0.008969 -0.000565 0.496147 -0.185566 0.035288 -0.006568 -0.023502 0.004262 0.004479 -0.477351 0.192898 -0.021680 0.022498 0.005266 -0.009134 -0.003044 7.1 1.99376 -0.595002 0.000003 -0.011346 -0.204818 -0.084239 -0.013363 -0.002454 -0.003532 0.606688 0.584507 -0.057312 -0.081593 0.011094 0.006749 0.020629 -0.032006 0.012346 0.002983 -0.015853 0.016916 0.402717 -0.134191 0.001156 0.008223 -0.020492 -0.005369 -0.004884 0.386436 -0.155453 -0.003332 -0.019554 0.008337 0.007310 -0.005104 8.1 0.51004 0.036546 0.000412 0.003270 0.020233 -0.034608 -0.078257 0.005740 -0.004713 0.427417 -0.390294 0.267472 -0.296473 0.449520 -0.486760 0.140846 0.083797 0.007718 0.047000 0.034074 0.000747 0.403111 0.598175 1.004984 0.013683 0.008757 0.038216 -0.032643 -0.476039 -0.579886 -0.887199 -0.010181 -0.011203 0.012568 -0.033834 9.1 0.50315 0.002891 -0.001208 -0.018599 -0.351319 -0.284834 -0.514991 -0.005454 -0.004701 -0.235287 -0.215783 -0.090236 -0.105424 -0.081251 -0.144275 0.003285 0.000812 -0.007468 0.006884 -0.009438 -0.010138 0.138816 0.305562 0.710147 -0.004026 0.015608 0.002748 0.027488 0.168664 0.247615 0.545322 0.015936 -0.003901 0.036982 0.003071 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.771083 1.000148 0.001530 -0.001866 0.000208 0.000378 0.000399 -0.000356 -0.000378 -0.000026 0.000345 -0.000026 0.000310 2.2 1.00000 -0.298371 0.004954 1.049584 -0.041828 0.005714 0.014275 0.015544 0.024988 0.025909 0.013452 -0.021604 0.012226 -0.020095 Diabatic orbital dump (state averaged) at molpro section 3140.2 (Orbital set 2) CI vector --------- 222+0 - 0.1596407 -0.6867939 222-0 + -0.1596407 0.6867939 2220+ - -0.6845912 -0.1582371 2220- + 0.6845912 0.1582371 TOTAL ENERGIES -398.49379518 -398.47538388 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL MULTI INT DDR CI CI CI MULTI INT DDR CI CPU TIMES * 68.00 1.81 0.76 0.03 0.61 0.63 20.28 1.12 0.69 0.03 0.47 REAL TIME * 143.98 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3140.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49379518 2 -398.47538388 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49379518 0.00000000 -0.14673584 0.36D-01 0.35D-01 0.19 1 2 2 1.00000000 0.00000000 -398.47538388 0.00000000 -0.15589569 0.38D-01 0.38D-01 0.19 2 1 1 1.07440341 -0.14927148 -398.64306665 -0.14927148 -0.00473638 0.14D-02 0.11D-02 2.48 2 2 2 1.07643308 -0.15576384 -398.63114772 -0.15576384 -0.00517779 0.13D-02 0.12D-02 2.48 3 1 1 1.07831209 -0.15468538 -398.64848055 -0.00541390 -0.00040547 0.98D-04 0.11D-03 4.79 3 2 2 1.08069618 -0.16169626 -398.63708014 -0.00593242 -0.00042388 0.94D-04 0.12D-03 4.79 4 1 1 1.08070626 -0.15522904 -398.64902422 -0.00054366 -0.00005478 0.18D-04 0.14D-04 7.10 4 2 2 1.08300106 -0.16225253 -398.63763641 -0.00055627 -0.00005013 0.14D-04 0.13D-04 7.10 5 1 1 1.08121872 -0.15530741 -398.64910258 -0.00007836 -0.00000930 0.37D-05 0.21D-05 9.41 5 2 2 1.08340614 -0.16232170 -398.63770558 -0.00006917 -0.00000767 0.26D-05 0.19D-05 9.41 6 1 1 1.08127131 -0.15531982 -398.64911500 -0.00001242 -0.00000160 0.60D-06 0.38D-06 11.69 6 2 2 1.08342282 -0.16233206 -398.63771594 -0.00001036 -0.00000130 0.47D-06 0.32D-06 11.69 7 1 1 1.08135328 -0.15532185 -398.64911702 -0.00000202 -0.00000031 0.14D-06 0.71D-07 14.03 7 2 2 1.08348340 -0.16233371 -398.63771759 -0.00000165 -0.00000026 0.11D-06 0.62D-07 14.03 8 1 1 1.08139062 -0.15532225 -398.64911743 -0.00000040 -0.00000007 0.30D-07 0.15D-07 16.43 8 2 2 1.08350918 -0.16233404 -398.63771792 -0.00000033 -0.00000006 0.27D-07 0.13D-07 16.43 9 1 1 1.08140299 -0.15532234 -398.64911751 -0.00000009 -0.00000001 0.67D-08 0.33D-08 18.79 9 2 2 1.08351571 -0.16233411 -398.63771799 -0.00000007 -0.00000001 0.66D-08 0.29D-08 18.79 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.3% S 0.4% 3.4% P 0.9% 10.4% 39.9% Initialization: 0.8% Other: 44.1% Total CPU: 18.8 seconds ===================================== Wavefunction saved on 6100.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.4482887 0.8461936 2220+- 0.8458588 0.4470428 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.92975233 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.06973913 0.00000000 -0.00936365 Singles 0.03680749 -0.05167684 -0.04961495 Pairs 0.05027247 -0.10364549 -0.09634374 Total 1.15681909 -0.15532234 -0.15532234 --------------------------------------------------- Reference energy -398.49379518 Nuclear energy 12.82637840 Kinetic energy 398.69955137 One electron energy -573.91242268 Two electron energy 162.43692677 Virial quotient -0.99987350 Correlation energy -0.15532234 !MRCI STATE 1.2 ENERGY -398.64911751 Cluster corrected energies -398.66176122 (Davidson) -398.66176122 (externals) -398.65898932 (Pople) -398.65898932 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.88762492 -0.10683451 a.u. 0.000000 -2.255970 -0.271528 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.92832025 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.07094986 0.00000000 -0.00992560 Singles 0.03707386 -0.05140988 -0.04949187 Pairs 0.05236728 -0.11092424 -0.10291664 Total 1.16039099 -0.16233411 -0.16233411 --------------------------------------------------- Reference energy -398.47538388 Nuclear energy 12.82637840 Kinetic energy 398.70690482 One electron energy -574.51208189 Two electron energy 163.04798550 Virial quotient -0.99982647 Correlation energy -0.16233411 !MRCI STATE 2.2 ENERGY -398.63771799 Cluster corrected energies -398.65127544 (Davidson) -398.65127544 (externals) -398.64831411 (Pople) -398.64831411 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.24271060 -0.55501998 a.u. 0.000000 0.616868 -1.410628 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.58228629 A.U. -1.47992718 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI MULTI INT DDR CI CI CI MULTI INT DDR CPU TIMES * 86.99 18.99 1.81 0.76 0.03 0.61 0.63 20.28 1.12 0.69 0.03 REAL TIME * 183.91 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** SETTING E1(3) = -398.64911751 AU SETTING E2(3) = -398.63771799 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6100.2 to file 8 Bra wavefunction restored from record 6100.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7000.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.88762492 A.U. -2.25596974 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.10683451 A.U. -0.27152846 DEBYE Transition density matrix for states <1.2||2.2> saved on 7000.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.58228629 A.U. -1.47992718 DEBYE Transition density matrix for states <2.2||1.2> saved on 7000.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.58228629 A.U. -1.47992718 DEBYE Transition density matrix for states <2.2||2.2> saved on 7000.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.24271060 A.U. 0.61686840 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.55501998 A.U. -1.41062769 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT DDR CI CI CI MULTI INT CPU TIMES * 87.62 0.63 18.99 1.81 0.76 0.03 0.61 0.63 20.28 1.12 0.69 REAL TIME * 185.34 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6100.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7100.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.88305923 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.78136563 A.U. -1.98590326 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.36242500 A.U. -0.92113213 DEBYE Transition density matrix for states <1.2||2.2> saved on 7100.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.46702356 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.43669155 A.U. 1.10988651 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.47027733 A.U. -1.19524747 DEBYE Transition density matrix for states <2.2||1.2> saved on 7100.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.46694830 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.15181026 A.U. 0.38583791 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.77772599 A.U. -1.97665283 DEBYE Transition density matrix for states <2.2||2.2> saved on 7100.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.88284829 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.23827876 A.U. 0.60560454 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.22036346 A.U. -0.56007136 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT DDR CI CI CI MULTI CPU TIMES * 88.25 0.63 0.63 18.99 1.81 0.76 0.03 0.61 0.63 20.28 1.12 REAL TIME * 186.62 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3140.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.099939 0.003490 Delta R 0.10000000 Transition density (R|R) from 7000.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7100.2 for states 1.2 - 1.2 Transition density (R|R) from 7000.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7100.2 for states 1.2 - 2.2 CI contribution: -4.67023556 Overlap contribution: 0.02727062 Orbital contribution: -0.02788452 !Total NACME: -4.67084946 Transition density (R|R) from 7000.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7100.2 for states 2.2 - 1.2 CI contribution: 4.66948299 Overlap contribution: -0.02727062 Orbital contribution: 0.02788452 !Total NACME: 4.67009689 Transition density (R|R) from 7000.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7100.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.883059 -0.467024 0.466948 0.882848 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.883978 -0.467528 0.467528 0.883978 HDIAB(CI) -398.646626 0.004711 0.004711 -398.640210 STATE OVERLAP MATRIX(TOT) 0.883059 -0.467085 0.467010 0.882848 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.883953 -0.467576 0.467576 0.883953 HDIAB(TOT) -398.646625 0.004712 0.004712 -398.640210 MIXING ANGLE(CI): -27.8739 DEGREE MIXING ANGLE(TOT): -27.8771 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.61 700 1000 2100 2140 6000 3140 6100 7000 7100 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI MULTI INT DDR CI CI CI CPU TIMES * 88.29 0.04 0.63 0.63 18.99 1.81 0.76 0.03 0.61 0.63 20.28 REAL TIME * 186.66 SEC DISK USED * 10.58 MB ********************************************************************************************************************************** SETTING MIXCI(3) = -27.87394164 DEGREE SETTING H11CI(3) = -398.64662578 AU SETTING H21CI(3) = 0.00471124 AU SETTING H22CI(3) = -398.64020973 AU SETTING MIXTOT(3) = -27.87705447 DEGREE SETTING H11(3) = -398.64662527 AU SETTING H21(3) = 0.00471159 AU SETTING H22(3) = -398.64021024 AU Diabatic energies for H2S, obtained from CI-vectors R E1 E2 H11CI H22CI H21CI MIXCI 2.50 -398.64296322 -398.63384779 -398.64296322 -398.63384779 0.00000000 0.00 2.55 -398.64572746 -398.63666634 -398.64509902 -398.63729479 0.00230206 -15.27 2.60 -398.64911751 -398.63771799 -398.64662578 -398.64020973 0.00471124 -27.87 Diabatic energies for H2S, obtained from CI-vectors and orbital correction R E1 E2 H11 H22 H21 MIXTOT 2.50 -398.64296322 -398.63384779 -398.64296322 -398.63384779 0.00000000 0.00 2.55 -398.64572746 -398.63666634 -398.64509942 -398.63729439 0.00230139 -15.26 2.60 -398.64911751 -398.63771799 -398.64662527 -398.64021024 0.00471159 -27.88 MRCI MRCI MULTI MULTI MRCI MRCI MULTI MULTI MRCI MRCI -398.63771799 -398.64911751 -398.47538388 -398.49379518 -398.63666634 -398.64572746 -398.47326057 -398.49188602 -398.63384779 -398.64296322 ********************************************************************************************************************************** Variable memory released