Primary working directories : /tmp Secondary working directories : /tmp Wavefunction directory : /users/yliu7/wfu/ Main file repository : /tmp/ SHA1 : NAME : ARCHNAME : linux/x86_64 FC : /gpfs/runtime/opt/gcc/5.2.0/bin/gfortran BLASLIB : -L/gpfs/runtime/opt/intel/2013.1.106/mkl/lib/intel64 -lmkl_gf_ilp64 -lmkl_gnu_thread -lmkl_core id : brownengin Nodes nprocs node557 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df ***,CH3CN neutral ground state gprint,orbitals,civector memory,5000,m symmetry,nosym geomtyp=xyz geometry={ C,0.00000000,0.00000000,-1.17398500 H,0.00000000,1.01724700,-1.53753800 H,-0.88096200,-0.50862300,-1.53753800 H,0.88096200,-0.50862300,-1.53753800 C,0.00000000,0.00000000,0.29001100 N,0.00000000,0.00000000,1.41663700 } basis={ default=6-311++G(d,p); spd,1,6-311++G(d,p);c;spd,1,EVEN,6; } hf,maxit=200 {multi {ITERATIONS;DO,UNCOUPLE,1,TO,2;} maxiter,40 occ,15 closed,9 frozen,3 wf,22,1,0 state,1 !;weight,1,0 !canorb,2140.2,print=1 natorb; } mrcc,method=ccsd,nacto=4,nactv=8 Variables initialized (889), CPU time= 0.01 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.18 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Jun 20 2016 15:48:30 ********************************************************************************************************************************** LABEL * CH3CN neutral ground state 64 bit serial version DATE: 15-Nov-16 TIME: 13:30:55 ********************************************************************************************************************************** SHA1: ********************************************************************************************************************************** Variable memory set to 5000000000 words, buffer space 230000 words SETTING GEOMTYP = XYZ ZSYMEL=NOSYM SETTING BASIS = USERDEF Recomputing integrals since basis changed Using spherical harmonics Library entry C S 6-311G selected for orbital group 1 Library entry C S 6-311++G selected for orbital group 1 Even tempered C S diffuse selected for group 1 nprim= 6 centre= 0.002 ratio= 2.500 dratio= 1.000 Library entry C P 6-311G selected for orbital group 1 Library entry C P 6-311++G selected for orbital group 1 Even tempered C P diffuse selected for group 1 nprim= 6 centre= 0.002 ratio= 2.500 dratio= 1.000 Library entry C D 6-311G* selected for orbital group 1 Even tempered C D diffuse selected for group 1 nprim= 6 centre= 0.025 ratio= 2.500 dratio= 1.000 Library entry H S 6-311G selected for orbital group 2 Library entry H S 6-311++G selected for orbital group 2 Library entry H P 6-311G** selected for orbital group 2 Library entry N S 6-311G selected for orbital group 4 Library entry N S 6-311++G selected for orbital group 4 Library entry N P 6-311G selected for orbital group 4 Library entry N P 6-311++G selected for orbital group 4 Library entry N D 6-311G* selected for orbital group 4 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.218510124 2 H 1.00 0.000000000 1.922318231 -2.905525726 3 H 1.00 -1.664776906 -0.961158171 -2.905525726 4 H 1.00 1.664776906 -0.961158171 -2.905525726 5 C 6.00 0.000000000 0.000000000 0.548041363 6 N 7.00 0.000000000 0.000000000 2.677055948 Bond lengths in Bohr (Angstrom) 1-2 2.041396046 1-3 2.041395996 1-4 2.041395996 1-5 2.766551487 5-6 2.129014585 ( 1.080260266) ( 1.080260240) ( 1.080260240) ( 1.463996000) ( 1.126626000) Bond angles 1-5-6 180.00000000 2-1-3 109.27537627 2-1-4 109.27537627 2-1-5 109.66633626 3-1-4 109.27545314 3-1-5 109.66633677 4-1-5 109.66633677 NUCLEAR CHARGE: 22 NUMBER OF PRIMITIVE AOS: 195 NUMBER OF SYMMETRY AOS: 186 NUMBER OF CONTRACTIONS: 141 ( 141A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 15 ( 15A ) NUCLEAR REPULSION ENERGY 59.14853116 Eigenvalues of metric 1 0.632E-05 0.146E-03 0.228E-03 0.228E-03 0.303E-03 0.598E-03 0.172E-02 0.172E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 156.238 MB (compressed) written to integral file ( 29.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 50115066. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 65654334. AND WROTE 25919424. INTEGRALS IN 75 RECORDS. CPU TIME: 0.41 SEC, REAL TIME: 0.56 SEC SORT2 READ 25919424. AND WROTE 50115066. INTEGRALS IN 596 RECORDS. CPU TIME: 0.82 SEC, REAL TIME: 0.93 SEC FILE SIZES: FILE 1: 176.2 MBYTE, FILE 4: 314.6 MBYTE, TOTAL: 490.8 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 140.92 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 5.24 5.13 REAL TIME * 7.85 SEC DISK USED * 491.15 MB ********************************************************************************************************************************** PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 200 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 11 Molecular orbital dump at record 2100.2 Initial occupancy: 11 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -131.91638667 207.402961 -0.00000 0.00000 -2.37078 0 start 2 0.000D+00 0.508D-02 -131.94342732 206.502738 0.00000 0.00000 -1.29038 1 diag 3 0.315D-01 0.402D-02 -131.96225779 206.710780 0.00000 0.00000 -1.69764 2 diag 4 0.137D-01 0.639D-03 -131.96340533 206.821043 -0.00000 0.00000 -1.65961 3 diag 5 0.856D-02 0.147D-03 -131.96347432 206.760548 -0.00000 0.00000 -1.66104 4 diag 6 0.179D-02 0.426D-04 -131.96347904 206.774117 0.00000 0.00000 -1.66138 5 diag 7 0.174D-03 0.115D-04 -131.96347928 206.773834 0.00000 0.00000 -1.66237 6 diag 8 0.450D-04 0.263D-05 -131.96347930 206.773542 0.00000 0.00000 -1.66247 7 diag 9 0.175D-04 0.654D-06 -131.96347930 206.773713 0.00000 0.00000 -1.66251 8 diag 10 0.842D-05 0.957D-07 -131.96347930 206.773694 0.00000 0.00000 -1.66251 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -131.963479298376 Nuclear energy 59.14853116 One-electron energy -294.49885744 Two-electron energy 103.38684698 Virial quotient -1.00011789 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000019 -1.66250557 Dipole moment /Debye 0.00000000 0.00000048 -4.22539091 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 1s 5 1s 5 1s 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 6 1s 6 1s 6 1s 6 1s 6 1s 6 2px 6 2py 6 2pz 6 2px 6 2py 6 2pz 6 2px 6 2py 6 2pz 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0.017086 -0.015262 0.356602 -0.011462 0.001522 -0.000422 0.000158 -0.000061 0.000016 0.000000 0.000000 0.057500 -0.000000 0.000000 0.103119 0.000000 0.000000 0.064045 0.000000 0.000000 0.112429 0.000000 0.000000 -0.005981 -0.000000 -0.000000 0.001502 0.000000 0.000000 -0.000676 -0.000000 -0.000000 0.000343 0.000000 0.000000 -0.000161 -0.000000 -0.000000 0.000051 0.016214 -0.000000 -0.000000 -0.000000 0.000000 -0.000107 0.000000 0.000000 0.000000 0.000000 0.013604 -0.000000 -0.000000 -0.000000 -0.000000 0.000587 -0.000000 -0.000000 -0.000000 -0.000000 0.000081 -0.000000 -0.000000 -0.000000 -0.000000 -0.000531 0.000000 0.000000 0.000000 0.000000 0.000213 -0.000000 -0.000000 -0.000000 -0.000000 -0.015441 -0.019787 -0.009960 0.012630 -0.000000 0.000613 0.002514 -0.015441 -0.019787 -0.009960 0.012630 -0.000531 -0.000307 0.002514 -0.015441 -0.019787 -0.009960 0.012630 0.000531 -0.000307 0.002514 0.028671 0.047552 -0.130569 -0.127659 -0.391754 -0.000000 0.000000 -0.132286 0.000000 0.000000 -0.168374 -0.000000 0.000000 -0.110531 -0.000000 0.000000 0.143499 -0.003076 0.000000 0.000000 -0.000000 0.000000 -0.055182 -0.093003 0.265706 0.463629 0.103053 0.000000 0.000000 0.231863 0.000000 0.000000 0.345678 -0.000000 0.000000 0.206407 0.000000 -0.000000 -0.024267 -0.028305 0.000000 0.000000 -0.000000 -0.000000 10.1 2 -0.4718 -9.3739 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.066368 0.000000 -0.000000 -0.096019 0.000000 0.000000 -0.123131 0.000000 -0.000000 -0.106576 0.000000 0.000000 -0.011526 0.000000 0.000000 0.002774 -0.000000 -0.000000 -0.001145 0.000000 0.000000 0.000556 -0.000000 -0.000000 -0.000256 0.000000 0.000000 0.000080 -0.000000 -0.000000 0.000000 0.011671 0.022924 -0.000000 -0.000000 -0.000000 -0.000409 0.000996 0.000000 -0.000000 0.000000 0.011665 -0.008959 -0.000000 0.000000 0.000000 0.003538 -0.013146 -0.000000 0.000000 -0.000000 0.002187 -0.002081 -0.000000 0.000000 0.000000 -0.000958 0.000578 0.000000 -0.000000 -0.000000 0.000320 -0.000160 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.003376 -0.000000 0.000000 0.056712 0.089935 0.020188 -0.049750 0.003038 0.003703 0.003141 -0.056712 -0.089935 -0.020188 0.049750 0.003038 -0.003703 -0.003141 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.160101 -0.000000 0.000000 0.260965 -0.000000 -0.000000 0.228493 -0.000000 -0.000000 0.116882 -0.000000 0.000000 -0.000000 0.000921 0.046595 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.190761 -0.000000 0.000000 0.303711 -0.000000 -0.000000 0.237684 -0.000000 -0.000000 -0.027019 0.000000 -0.000000 0.000000 0.000011 -0.035618 -0.000000 0.000000 11.1 2 -0.4718 -9.3739 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.066368 -0.000000 -0.000000 -0.096019 -0.000000 -0.000000 -0.123131 0.000000 -0.000000 -0.106576 0.000000 -0.000000 -0.011526 0.000000 0.000000 0.002774 -0.000000 -0.000000 -0.001145 0.000000 0.000000 0.000556 -0.000000 -0.000000 -0.000256 0.000000 0.000000 0.000080 -0.000000 -0.000000 0.000000 0.000000 0.011671 0.022924 0.000000 -0.000000 0.000000 -0.000409 0.000996 0.000000 0.000000 -0.000000 0.011665 -0.008959 0.000000 0.000000 -0.000000 0.003538 -0.013146 -0.000000 0.000000 -0.000000 0.002187 -0.002081 0.000000 -0.000000 0.000000 -0.000958 0.000578 -0.000000 0.000000 -0.000000 0.000320 -0.000160 -0.065486 -0.103848 -0.023311 0.057446 -0.000000 0.005176 -0.003627 0.032743 0.051924 0.011655 -0.028723 0.003703 -0.001238 0.001814 0.032743 0.051924 0.011655 -0.028723 -0.003703 -0.001238 0.001814 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.160101 0.000000 0.000000 0.260965 0.000000 0.000000 0.228493 0.000000 0.000000 0.116882 0.000000 -0.000000 0.000000 0.000000 0.000921 0.046595 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.190761 -0.000000 0.000000 0.303711 -0.000000 0.000000 0.237684 -0.000000 -0.000000 -0.027019 -0.000000 0.000000 0.000000 -0.000000 0.000011 -0.035618 HOMO 11.1 -0.471791 = -12.8381eV LUMO 12.1 -0.000185 = -0.0050eV LUMO-HOMO 0.471606 = 12.8330eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 140.92 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 4 3.25 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 9.52 4.28 5.13 REAL TIME * 12.49 SEC DISK USED * 491.15 MB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of frozen core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 6 ( 6 ) Number of active orbitals: 6 ( 6 ) Number of external orbitals: 126 ( 126 ) State symmetry 1 Number of electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 105 (225 determinants, 225 intermediate states) Iteration controls: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DIAGCI T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T UNCOUPLE T T F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F WERNER T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T INTERNAL F T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T T Valence orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Frozen core orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Number of orbital rotations: 1548 ( 36 Core/Active 756 Core/Virtual 0 Active/Active 756 Active/Virtual) Total number of variables: 1773 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME ?WARNING, ROTATION 9.1 - 39.1 D1E= 0.143D-08 D2E=-0.526D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 39.1 D1E=-0.105D-08 D2E=-0.281D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION 9.1 - 47.1 D1E=-0.171D-08 D2E=-0.145D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 47.1 D1E= 0.125D-08 D2E=-0.775D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION 9.1 - 48.1 D1E= 0.207D-08 D2E=-0.127D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 48.1 D1E=-0.151D-08 D2E=-0.675D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION 9.1 - 51.1 D1E= 0.102D-08 D2E=-0.101D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION 9.1 - 57.1 D1E=-0.393D-08 D2E=-0.769D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 57.1 D1E= 0.287D-08 D2E=-0.410D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION 9.1 - 62.1 D1E= 0.122D-08 D2E=-0.136D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 72.1 D1E= 0.186D-08 D2E=-0.585D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION 9.1 - 75.1 D1E=-0.281D-08 D2E=-0.750D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 75.1 D1E= 0.205D-08 D2E=-0.400D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 81.1 D1E= 0.197D-08 D2E=-0.642D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - 88.1 D1E= 0.230D-08 D2E=-0.847D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - **.1 D1E=-0.111D-08 D2E=-0.550D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION12.1 - **.1 D1E= 0.128D-08 D2E=-0.638D-07 ELIMINATED DUE TO SMALL DERIVATIVES 1 117 1 113 -131.96347930 -131.96348213 -0.00000283 0.00000264 0.00000106 0.00000000 0.11D+01 1.81 ?WARNING, ROTATION10.1 - 19.1 D1E=-0.114D-08 D2E= 0.101D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 27.1 D1E=-0.156D-08 D2E= 0.765D-10 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 28.1 D1E=-0.298D-08 D2E= 0.123D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 31.1 D1E=-0.203D-08 D2E= 0.987D-10 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 32.1 D1E=-0.610D-08 D2E= 0.134D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 34.1 D1E= 0.159D-08 D2E= 0.110D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 36.1 D1E=-0.438D-08 D2E= 0.303D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 37.1 D1E=-0.596D-08 D2E= 0.359D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 38.1 D1E= 0.101D-08 D2E= 0.706D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 39.1 D1E= 0.163D-08 D2E= 0.708D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 40.1 D1E=-0.436D-08 D2E= 0.329D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 41.1 D1E=-0.142D-07 D2E= 0.312D-09 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 43.1 D1E= 0.131D-07 D2E= 0.528D-09 ?WARNING, ROTATION11.1 - 43.1 D1E=-0.332D-08 D2E= 0.479D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 44.1 D1E=-0.249D-08 D2E= 0.519D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 44.1 D1E= 0.124D-08 D2E= 0.469D-09 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 45.1 D1E=-0.109D-07 D2E= 0.243D-08 ?WARNING, ROTATION10.1 - 46.1 D1E=-0.350D-08 D2E= 0.250D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 46.1 D1E=-0.233D-08 D2E= 0.246D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 47.1 D1E= 0.166D-08 D2E= 0.333D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 47.1 D1E= 0.126D-08 D2E= 0.327D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 48.1 D1E= 0.161D-08 D2E= 0.150D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 49.1 D1E= 0.166D-07 D2E= 0.498D-08 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 50.1 D1E=-0.896D-07 D2E= 0.457D-08 ?WARNING, ROTATION11.1 - 50.1 D1E= 0.380D-08 D2E= 0.453D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 51.1 D1E=-0.117D-08 D2E= 0.199D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 52.1 D1E= 0.895D-07 D2E= 0.235D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 52.1 D1E=-0.185D-07 D2E= 0.234D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 53.1 D1E= 0.177D-07 D2E= 0.355D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 53.1 D1E= 0.390D-07 D2E= 0.353D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 54.1 D1E=-0.355D-07 D2E= 0.201D-08 ?WARNING, ROTATION11.1 - 54.1 D1E=-0.291D-08 D2E= 0.196D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 55.1 D1E=-0.400D-08 D2E= 0.217D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 55.1 D1E=-0.960D-08 D2E= 0.212D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 56.1 D1E= 0.648D-08 D2E= 0.288D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 57.1 D1E= 0.427D-08 D2E= 0.163D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 57.1 D1E=-0.305D-08 D2E= 0.162D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 58.1 D1E= 0.240D-07 D2E= 0.315D-07 ?WARNING, ROTATION11.1 - 58.1 D1E= 0.624D-08 D2E= 0.313D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 59.1 D1E= 0.440D-07 D2E= 0.220D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 60.1 D1E=-0.160D-06 D2E= 0.739D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 60.1 D1E= 0.425D-07 D2E= 0.736D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 61.1 D1E=-0.229D-07 D2E= 0.985D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 61.1 D1E=-0.818D-07 D2E= 0.979D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 63.1 D1E=-0.990D-07 D2E= 0.931D-08 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 63.1 D1E= 0.140D-07 D2E= 0.926D-08 ?WARNING, ROTATION10.1 - 64.1 D1E= 0.981D-08 D2E= 0.932D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 64.1 D1E=-0.211D-07 D2E= 0.923D-08 ?WARNING, ROTATION11.1 - 65.1 D1E= 0.588D-08 D2E= 0.238D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 66.1 D1E=-0.388D-08 D2E= 0.617D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 67.1 D1E= 0.251D-07 D2E= 0.132D-07 ?WARNING, ROTATION11.1 - 67.1 D1E= 0.443D-08 D2E= 0.132D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 68.1 D1E= 0.270D-08 D2E= 0.132D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 68.1 D1E= 0.244D-07 D2E= 0.131D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 69.1 D1E= 0.156D-07 D2E= 0.238D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 70.1 D1E= 0.270D-07 D2E= 0.423D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 70.1 D1E= 0.169D-07 D2E= 0.420D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 71.1 D1E= 0.328D-07 D2E= 0.269D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 71.1 D1E=-0.143D-07 D2E= 0.268D-07 ?WARNING, ROTATION10.1 - 72.1 D1E=-0.748D-08 D2E= 0.160D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 72.1 D1E=-0.141D-07 D2E= 0.159D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 73.1 D1E= 0.101D-06 D2E= 0.131D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 73.1 D1E=-0.197D-07 D2E= 0.130D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 74.1 D1E=-0.148D-07 D2E= 0.155D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 74.1 D1E= 0.210D-07 D2E= 0.154D-07 ?WARNING, ROTATION10.1 - 75.1 D1E= 0.324D-08 D2E= 0.149D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 75.1 D1E= 0.908D-08 D2E= 0.148D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 76.1 D1E=-0.209D-07 D2E= 0.543D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 76.1 D1E=-0.583D-07 D2E= 0.540D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 77.1 D1E=-0.821D-07 D2E= 0.379D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 77.1 D1E= 0.257D-07 D2E= 0.377D-07 ?WARNING, ROTATION10.1 - 78.1 D1E= 0.833D-08 D2E= 0.319D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 78.1 D1E= 0.829D-08 D2E= 0.318D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 79.1 D1E=-0.156D-07 D2E= 0.167D-07 ?WARNING, ROTATION11.1 - 79.1 D1E=-0.217D-08 D2E= 0.166D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 80.1 D1E= 0.803D-08 D2E= 0.217D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - 80.1 D1E=-0.582D-08 D2E= 0.216D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 81.1 D1E=-0.735D-08 D2E= 0.177D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 81.1 D1E=-0.102D-07 D2E= 0.176D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 82.1 D1E=-0.107D-06 D2E= 0.549D-07 ?WARNING, ROTATION11.1 - 82.1 D1E= 0.626D-08 D2E= 0.549D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 83.1 D1E=-0.216D-08 D2E= 0.559D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 83.1 D1E=-0.708D-07 D2E= 0.555D-07 ?WARNING, ROTATION10.1 - 84.1 D1E= 0.420D-08 D2E= 0.298D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 84.1 D1E=-0.222D-07 D2E= 0.297D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 85.1 D1E= 0.201D-07 D2E= 0.131D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 85.1 D1E= 0.124D-07 D2E= 0.130D-07 ?WARNING, ROTATION10.1 - 86.1 D1E= 0.803D-08 D2E= 0.168D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 86.1 D1E= 0.160D-07 D2E= 0.166D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 87.1 D1E= 0.105D-07 D2E= 0.976D-08 ?WARNING, ROTATION10.1 - 88.1 D1E=-0.645D-08 D2E= 0.288D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 88.1 D1E=-0.181D-07 D2E= 0.287D-07 ?WARNING, ROTATION10.1 - 89.1 D1E=-0.668D-08 D2E= 0.440D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 89.1 D1E=-0.565D-07 D2E= 0.436D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 90.1 D1E=-0.572D-07 D2E= 0.405D-07 ?WARNING, ROTATION11.1 - 90.1 D1E= 0.888D-08 D2E= 0.405D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 91.1 D1E=-0.533D-08 D2E= 0.346D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 91.1 D1E= 0.284D-07 D2E= 0.345D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 92.1 D1E=-0.721D-07 D2E= 0.419D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 92.1 D1E=-0.218D-07 D2E= 0.417D-07 ?WARNING, ROTATION10.1 - 93.1 D1E= 0.831D-08 D2E= 0.486D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 93.1 D1E=-0.131D-07 D2E= 0.483D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 94.1 D1E=-0.987D-07 D2E= 0.641D-07 ?WARNING, ROTATION11.1 - 94.1 D1E=-0.995D-08 D2E= 0.639D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 95.1 D1E= 0.447D-07 D2E= 0.832D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 95.1 D1E= 0.181D-07 D2E= 0.827D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - 96.1 D1E= 0.135D-07 D2E= 0.284D-07 ?WARNING, ROTATION11.1 - 96.1 D1E= 0.313D-08 D2E= 0.282D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - 97.1 D1E=-0.451D-08 D2E= 0.491D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 97.1 D1E= 0.138D-07 D2E= 0.489D-07 ?WARNING, ROTATION10.1 - 98.1 D1E= 0.336D-08 D2E= 0.255D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - 98.1 D1E= 0.144D-07 D2E= 0.253D-07 ?WARNING, ROTATION10.1 - **.1 D1E= 0.210D-08 D2E= 0.531D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E= 0.251D-08 D2E= 0.520D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - **.1 D1E= 0.146D-08 D2E= 0.801D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E= 0.936D-08 D2E= 0.796D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E=-0.494D-07 D2E= 0.755D-07 ?WARNING, ROTATION11.1 - **.1 D1E=-0.867D-08 D2E= 0.755D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - **.1 D1E= 0.212D-08 D2E= 0.520D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E=-0.187D-07 D2E= 0.518D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.566D-07 D2E= 0.310D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E=-0.104D-07 D2E= 0.309D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E=-0.174D-07 D2E= 0.310D-07 ?WARNING, ROTATION11.1 - **.1 D1E= 0.231D-08 D2E= 0.307D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E=-0.255D-07 D2E= 0.281D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.115D-07 D2E= 0.280D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.137D-07 D2E= 0.291D-07 ?WARNING, ROTATION11.1 - **.1 D1E= 0.679D-08 D2E= 0.288D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.105D-07 D2E= 0.969D-08 ?WARNING, ROTATION10.1 - **.1 D1E= 0.561D-08 D2E= 0.270D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.236D-07 D2E= 0.268D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.335D-07 D2E= 0.272D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.117D-07 D2E= 0.270D-07 ?WARNING, ROTATION10.1 - **.1 D1E=-0.876D-08 D2E= 0.147D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E=-0.268D-08 D2E= 0.145D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.156D-07 D2E= 0.519D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E=-0.113D-07 D2E= 0.517D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.267D-07 D2E= 0.540D-07 ?WARNING, ROTATION11.1 - **.1 D1E= 0.112D-08 D2E= 0.537D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E= 0.480D-08 D2E= 0.152D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - **.1 D1E=-0.183D-08 D2E= 0.974D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E=-0.939D-08 D2E= 0.956D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - **.1 D1E= 0.556D-08 D2E= 0.741D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E=-0.388D-08 D2E= 0.727D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - **.1 D1E= 0.663D-08 D2E= 0.506D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E=-0.231D-07 D2E= 0.503D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E=-0.503D-07 D2E= 0.347D-07 ?WARNING, ROTATION11.1 - **.1 D1E= 0.376D-08 D2E= 0.345D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.195D-07 D2E= 0.392D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.172D-07 D2E= 0.388D-07 ?WARNING, ROTATION10.1 - **.1 D1E= 0.499D-08 D2E= 0.103D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E= 0.603D-08 D2E= 0.102D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E=-0.910D-07 D2E= 0.361D-07 ?WARNING, ROTATION11.1 - **.1 D1E= 0.677D-08 D2E= 0.360D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.231D-07 D2E= 0.427D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.137D-07 D2E= 0.424D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E=-0.118D-06 D2E= 0.796D-07 ?WARNING, ROTATION11.1 - **.1 D1E= 0.837D-08 D2E= 0.796D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.170D-07 D2E= 0.845D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E=-0.385D-07 D2E= 0.839D-07 ?WARNING, ROTATION10.1 - **.1 D1E= 0.159D-08 D2E= 0.524D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.152D-07 D2E= 0.521D-07 ?WARNING, ROTATION10.1 - **.1 D1E=-0.271D-08 D2E= 0.277D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E=-0.735D-07 D2E= 0.109D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.242D-07 D2E= 0.107D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.247D-07 D2E= 0.139D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E= 0.112D-07 D2E= 0.137D-07 ?WARNING, ROTATION10.1 - **.1 D1E=-0.468D-08 D2E= 0.288D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION11.1 - **.1 D1E=-0.128D-07 D2E= 0.286D-07 ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION10.1 - **.1 D1E= 0.301D-06 D2E= 0.942D-07 ?WARNING, ROTATION11.1 - **.1 D1E=-0.463D-08 D2E= 0.940D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - **.1 D1E= 0.369D-08 D2E= 0.453D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E=-0.119D-08 D2E= 0.449D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E= 0.184D-08 D2E= 0.492D-08 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E= 0.271D-08 D2E= 0.190D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION10.1 - **.1 D1E= 0.722D-08 D2E= 0.376D-07 ELIMINATED DUE TO SMALL DERIVATIVES ?WARNING, ROTATION11.1 - **.1 D1E= 0.758D-08 D2E= 0.363D-07 ELIMINATED DUE TO SMALL DERIVATIVES 2 201 1 0 -131.97852864 -131.98657373 -0.00804510 0.02816367 0.00163437 0.00000000 0.12D+01 3.71 3 110 8 0 -132.02818059 -132.04743359 -0.01925300 0.05632183 0.00009873 0.00000000 0.12D+01 5.74 4 40 8 0 -132.04869524 -132.04934422 -0.00064898 0.02059765 0.00003032 0.00000000 0.26D+00 7.49 5 40 8 0 -132.04935904 -132.04936436 -0.00000533 0.00110986 0.00000244 0.00000000 0.22D-01 9.19 6 40 8 0 -132.04936437 -132.04936437 -0.00000000 0.00000469 0.00000000 0.00000000 0.68D-04 10.89 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.41D-08 First order charge density matrix for state 1.1 saved on record 2140.2 (density set 1) Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -132.049364368192 Nuclear energy 59.14853116 Kinetic energy 132.17722864 One electron energy -294.61223884 Two electron energy 103.41434331 Virial ratio 1.99903263 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000018 -1.55568340 Dipole moment /Debye 0.00000000 0.00000046 -3.95389383 NATURAL ORBITALS ================ Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 1s 5 1s 5 1s 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 6 1s 6 1s 6 1s 6 1s 6 1s 6 2px 6 2py 6 2pz 6 2px 6 2py 6 2pz 6 2px 6 2py 6 2pz 6 2px 6 2py 6 2pz 6 3d0 6 3d2- 6 3d1+ 6 3d2+ 6 3d1- 4.1 2.00000 -1.231245 -0.016286 -0.026233 0.069752 -0.068400 -0.420358 -0.028518 0.010679 -0.005315 0.002769 -0.001267 0.000362 0.000000 0.000000 0.013566 0.000000 0.000000 0.009133 -0.000000 -0.000000 -0.058953 -0.000000 0.000000 -0.179078 -0.000000 0.000000 -0.010554 0.000000 -0.000000 0.003466 -0.000000 0.000000 -0.001635 0.000000 -0.000000 0.000838 -0.000000 0.000000 -0.000394 0.000000 -0.000000 0.000124 -0.002565 0.000000 0.000000 0.000000 -0.000000 -0.004276 0.000000 0.000000 -0.000000 0.000000 -0.012797 0.000000 0.000000 0.000000 -0.000000 -0.025628 0.000000 -0.000000 0.000000 -0.000000 -0.001048 0.000000 0.000000 0.000000 -0.000000 0.000360 -0.000000 -0.000000 0.000000 0.000000 -0.000106 0.000000 0.000000 -0.000000 -0.000000 0.008450 0.010595 -0.003142 -0.014116 -0.000000 -0.001031 0.001241 0.008450 0.010595 -0.003142 -0.014116 0.000893 0.000516 0.001241 0.008450 0.010595 -0.003142 -0.014116 -0.000893 0.000516 0.001241 -0.083456 -0.134631 0.319148 0.162972 0.540604 0.000000 0.000000 0.099930 0.000000 0.000000 0.097161 0.000000 0.000000 -0.109917 0.000000 -0.000000 -0.087937 0.034069 -0.000000 0.000000 0.000000 0.000000 -0.095251 -0.157066 0.401764 0.350717 -0.068745 0.000000 0.000000 -0.091203 0.000000 0.000000 -0.130166 0.000000 0.000000 -0.065951 -0.000000 -0.000000 0.023874 0.028987 -0.000000 -0.000000 0.000000 -0.000000 5.1 2.00000 -1.036351 -0.099246 -0.163444 0.410049 0.253381 -0.614332 -0.017386 0.011114 -0.006064 0.003249 -0.001501 0.000431 -0.000000 0.000000 0.012171 0.000000 0.000000 0.035994 -0.000000 0.000000 0.002099 -0.000000 0.000000 -0.300802 -0.000000 0.000000 -0.001535 0.000000 -0.000000 0.000151 -0.000000 0.000000 0.000100 0.000000 -0.000000 -0.000091 -0.000000 0.000000 0.000050 0.000000 -0.000000 -0.000017 0.007642 -0.000000 0.000000 0.000000 -0.000000 0.003214 -0.000000 -0.000000 -0.000000 0.000000 -0.004970 0.000000 -0.000000 0.000000 -0.000000 -0.052473 0.000000 0.000000 0.000000 -0.000000 0.006377 -0.000000 -0.000000 0.000000 -0.000000 -0.002435 0.000000 0.000000 -0.000000 0.000000 0.000782 -0.000000 -0.000000 0.000000 -0.000000 0.074481 0.104688 -0.012020 -0.039251 0.000000 -0.018338 0.007287 0.074481 0.104688 -0.012020 -0.039251 0.015881 0.009169 0.007287 0.074481 0.104688 -0.012020 -0.039251 -0.015881 0.009169 0.007287 -0.022895 -0.039382 0.104951 0.088489 0.766774 0.000000 0.000000 -0.097295 0.000000 0.000000 -0.138139 0.000000 0.000000 -0.042872 -0.000000 -0.000000 -0.175710 0.015193 0.000000 0.000000 0.000000 -0.000000 0.028593 0.047934 -0.132660 -0.081855 -0.003000 0.000000 -0.000000 0.021929 0.000000 -0.000000 0.033038 0.000000 -0.000000 0.003620 0.000000 0.000000 0.017643 -0.008762 0.000000 -0.000000 -0.000000 -0.000000 6.1 2.00000 -0.687836 0.019890 0.033262 -0.081881 -0.134090 -1.323082 0.001300 0.005001 -0.002790 0.001479 -0.000679 0.000194 0.000000 -0.000000 0.164081 0.000000 -0.000000 0.268924 0.000000 -0.000000 0.140421 -0.000000 -0.000000 -0.533424 -0.000000 0.000000 -0.011207 0.000000 -0.000000 0.005682 -0.000000 0.000000 -0.002937 0.000000 -0.000000 0.001547 -0.000000 0.000000 -0.000733 0.000000 -0.000000 0.000231 0.039321 -0.000000 0.000000 -0.000000 0.000000 -0.001300 -0.000000 0.000000 0.000000 0.000000 0.009323 0.000000 -0.000000 0.000000 0.000000 -0.088292 0.000000 0.000000 0.000000 -0.000000 0.011552 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-0.000007 0.037856 Natural orbital dump at molpro section 2140.2 (Orbital set 2) CI vector ========= 220000 0.9705984 202000 -0.1234541 020200 -0.1234541 abab00 -0.0818177 baba00 -0.0818177 bbaa00 0.0567049 aabb00 0.0567049 TOTAL ENERGIES -132.04936437 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 159.90 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 5 6.62 700 1000 520 2100 2140 GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MULTI HF INT CPU TIMES * 21.93 12.40 4.28 5.13 REAL TIME * 25.67 SEC DISK USED * 491.15 MB ********************************************************************************************************************************** PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 *** Initialisation *** Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state 1.1) Frozen orbitals: 3 ( 3 0 0 0 0 0 0 0) Active orbitals: 138 (138 0 0 0 0 0 0 0) Active electrons: 16 Spin quantum number: 0.0 Transformed integrals will be written to file mrcc_7025/fort.55 Load integrals 25.5 sec Transform integrals 29.6 sec Storage for integrals: 92025507 Remaining memory: ********* Core energy: -77.82935508 MRCC Input: 2 0 0 0 1 0 0 1 0 0 1 0 1 4 8 7 0 0 0.000 0 40000 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MRCC Input end Variable memory released MRCC now being run, temporary output in /tmp/mrcc_7025/mrcc.out ********************************************************************** MRCCSD calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 7783.8 Mbytes of memory... Number of spinorbitals: 276 Number of alpha electrons: 8 Number of beta electrons: 8 Number of active particles: 8 Number of active holes: 4 Spin multiplicity: 2 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 2080 Number of 2-fold excitations: 1551160 Number of 3-fold excitations: 28533120 Number of 4-fold excitations: 120554850 Number of 5-fold excitations: 146628600 Number of 6-fold excitations: 46333350 Total number of determinants: 343603161 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 60941.5 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -126.242690869079 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: NaN CPU time [min]: 1999.645 Wall time [min]: 1999.714 Iteration 1 CC energy: NaN Energy decrease: NaN ====================================================================== Iteration has converged in 1 steps. Final results: Total MRCCSD energy [au]: NaN ************************ 2016-11-16 22:52:57 ************************* Normal termination of mrcc. ********************************************************************** 16-11-15 13:33:02 ************************* Executing xmrcc... ********************************************************************** MRCC( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 276 Number of alpha electrons: 8 Number of beta electrons: 8 Number of active particles: 8 Number of active holes: 4 Spin multiplicity: 2 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 2080 Number of 2 -fold excitations: 1551160 Number of 3 -fold excitations: 28533120 Number of 4 -fold excitations: 120554850 Number of 5 -fold excitations: 146628600 Number of 6 -fold excitations: 46333350 Total number of configurations: 343603161 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 60941.5 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 7783.8155 7783.8155 Integer: 179.1399 Total: 7962.9554 7962.9554 ************************ 2016-11-15 13:33:12 ************************* Executing mrcc... ********************************************************************** MRCCSD calculation OpenMP parallel version is running. Number of CPUs: 1 Allocation of 7783.8 Mbytes of memory... Number of spinorbitals: 276 Number of alpha electrons: 8 Number of beta electrons: 8 Number of active particles: 8 Number of active holes: 4 Spin multiplicity: 2 z-component of spin: 0.0 Spatial symmetry: 1 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0-fold excitat CPU-time for MRCC: 0.0 sec Elapsed-time for MRCC: 119977.6 sec Variable memory set to 5000000000 words, buffer space 230000 words ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 159.90 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 5 6.62 700 1000 520 2100 2140 GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MRCC MULTI HF INT CPU TIMES * 120.55 98.62 12.40 4.28 5.13 REAL TIME * 120103.82 SEC DISK USED * 491.15 MB ********************************************************************************************************************************** MRCC/USERDEF energy= 0.000000000000 MULTI HF-SCF -132.04936437 -131.96347930 ********************************************************************************************************************************** Variable memory released