Primary working directories : /scr/molpro-mike/ethanal_cas_14_13_freq_2_1 Secondary working directories : /scr/molpro-mike/ethanal_cas_14_13_freq_2_1 Wavefunction directory : /scr/molpro-mike/ethanal_cas_14_13_freq_2_1/ Main file repository : /scr/molpro-mike/ethanal_cas_14_13_freq_2_1/ SHA1 : 0b0b022c660e73fb8d4a354a6920c32f9035fdc5 NAME : 2015.1.3 ARCHNAME : linux/x86_64 FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group id : gwbham Nodes nprocs node1 8 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf ***,Ethanal, CAS memory,0.5,G angstrom ORIENT,MASS geometry={ 7 Ethanal O -1.2239593707 0.3666056026 0.0000000000 C 0.9388533005 -0.6963746901 0.0000000000 C -0.0140389114 0.4680345002 0.0000000000 H 1.5972432992 -0.6496894072 0.8911758638 H 0.3856370207 -1.6516234990 0.0000000000 H 1.5972432992 -0.6496894072 -0.8911758638 H 0.4606753624 1.4595669005 0.0000000000 } basis=6-311G** hf {multi closed, 5,0; occ, 14,4; wf,24,1,0; state,1; !cpmcscf, grad,1.1, record=5103.1; print,orbitals,civector orbital, 2141.2; orbprint,100 } !optg,gradient=1.0d-8,energy=1.0d-8 frequencies !put,xyz,ethanal_cas_14_13_opt_freq_2.dat put,molden,ethanal_cas_14_13_freq_2.molden; Variables initialized (889), CPU time= 0.05 sec Commands initialized (702), CPU time= 0.02 sec, 572 directives. Default parameters read. Elapsed time= 0.31 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Feb 5 2016 14:18:43 ********************************************************************************************************************************** LABEL * Ethanal, CAS 64 bit mpp version DATE: 04-Feb-22 TIME: 10:57:19 ********************************************************************************************************************************** SHA1: 0b0b022c660e73fb8d4a354a6920c32f9035fdc5 ********************************************************************************************************************************** Variable memory set to 500000000 words, buffer space 230000 words ZCENTRE=MASS ZUNIT=ANG Geometry recognized as XYZ SETTING BASIS = 6-311G** Recomputing integrals since basis changed Using spherical harmonics Library entry O S 6-311G selected for orbital group 1 Library entry O P 6-311G selected for orbital group 1 Library entry O D 6-311G* selected for orbital group 1 Library entry C S 6-311G selected for orbital group 2 Library entry C P 6-311G selected for orbital group 2 Library entry C D 6-311G* selected for orbital group 2 Library entry H S 6-311G selected for orbital group 3 Library entry H P 6-311G** selected for orbital group 3 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top Symmetry elements: Y Rotational constants: 10.0709322 9.0377450 56.5379424 GHz (calculated with average atomic masses) Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O 8.00 -0.438357874 0.000000000 -2.169855094 2 C 6.00 -0.311042943 0.000000000 2.382442482 3 C 6.00 0.796710420 0.000000000 -0.236191878 4 H 1.00 0.346805743 1.684078311 3.442156669 5 H 1.00 0.346805743 -1.684078311 3.442156669 6 H 1.00 -2.395389170 0.000000000 2.298677145 7 H 1.00 2.872592314 0.000000000 -0.315633702 Bond lengths in Bohr (Angstrom) 1-3 2.294438302 2-3 2.843301501 2-4 2.095680990 2-5 2.095680990 2-6 2.086028721 ( 1.214164461) ( 1.504610358) ( 1.108986621) ( 1.108986621) ( 1.103878861) 3-7 2.077401415 ( 1.099313487) Bond angles 1-3-2 124.50315744 1-3-7 120.37558227 2-3-7 115.12126029 3-2-4 110.08485751 3-2-5 110.08485751 3-2-6 110.62832610 4-2-5 106.94952632 4-2-6 109.50924263 5-2-6 109.50924263 NUCLEAR CHARGE: 24 NUMBER OF PRIMITIVE AOS: 128 NUMBER OF SYMMETRY AOS: 125 NUMBER OF CONTRACTIONS: 78 ( 55A' + 23A" ) NUMBER OF CORE ORBITALS: 3 ( 3A' + 0A" ) NUMBER OF VALENCE ORBITALS: 16 ( 12A' + 4A" ) NUCLEAR REPULSION ENERGY 69.39102442 Eigenvalues of metric 1 0.377E-02 0.117E-01 0.191E-01 0.241E-01 0.272E-01 0.296E-01 0.402E-01 0.513E-01 2 0.249E-01 0.467E-01 0.960E-01 0.146E+00 0.208E+00 0.327E+00 0.352E+00 0.375E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 13.369 MB (compressed) written to integral file ( 52.6%) Node minimum: 1.311 MB, node maximum: 2.097 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 310064. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 310064 RECORD LENGTH: 524288 Memory used in sort: 0.87 MW SORT1 READ 2977368. AND WROTE 292908. INTEGRALS IN 1 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.07 SEC SORT2 READ 2361370. AND WROTE 2499916. INTEGRALS IN 48 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC Node minimum: 309386. Node maximum: 315596. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 19.32 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.93 0.54 REAL TIME * 1.96 SEC DISK USED * 44.19 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 12+ 12- CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 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: 15 4 Molecular orbital dump at record 2100.2 Initial occupancy: 10 2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -152.88096227 247.261605 0.89760 0.00000 1.86744 0 start 2 0.000D+00 0.122D-01 -152.92209923 244.687593 0.26293 0.00000 0.84773 1 diag 3 0.116D-01 0.963D-02 -152.95359911 245.847732 0.54923 0.00000 1.18609 2 diag 4 0.537D-02 0.118D-02 -152.95491889 245.831444 0.53696 0.00000 1.13578 3 diag 5 0.126D-02 0.382D-03 -152.95507383 245.805283 0.53342 0.00000 1.13310 4 diag 6 0.563D-03 0.125D-03 -152.95509402 245.808470 0.53097 0.00000 1.12834 5 diag 7 0.232D-03 0.551D-04 -152.95509750 245.807229 0.53012 0.00000 1.12748 6 diag 8 0.927D-04 0.179D-04 -152.95509794 245.807999 0.52976 0.00000 1.12681 7 diag 9 0.334D-04 0.227D-05 -152.95509795 245.807606 0.52978 0.00000 1.12665 8 diag 10 0.379D-05 0.525D-06 -152.95509795 245.807737 0.52979 0.00000 1.12663 9 orth 11 0.559D-06 0.158D-06 -152.95509795 245.807699 0.52979 0.00000 1.12663 0 orth Final occupancy: 10 2 !RHF STATE 1.1 Energy -152.955097946038 Nuclear energy 69.39102442 One-electron energy -345.24997210 Two-electron energy 122.90384974 Virial quotient -1.00145394 !RHF STATE 1.1 Dipole moment 0.52979138 0.00000000 1.12662681 Dipole moment /Debye 1.34650717 0.00000000 2.86341217 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.553563 -11.335939 -11.247395 -1.389767 -1.017313 -0.802161 -0.672271 -0.622114 -0.556072 -0.425451 11.1 12.1 0.152302 0.183860 1.2 2.2 3.2 4.2 -0.599985 -0.499105 0.145552 0.210278 HOMO 10.1 -0.425451 = -11.5771eV LUMO 3.2 0.145552 = 3.9607eV LUMO-HOMO 0.571003 = 15.5378eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 19.32 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 2.93 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 1.23 0.29 0.54 REAL TIME * 3.18 SEC DISK USED * 224.67 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 5 0 ) Number of active orbitals: 13 ( 9 4 ) Number of external orbitals: 60 ( 41 19 ) State symmetry 1 Number of electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 368892 (1472976 determinants, 2944656 intermediate states) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-07 (energy) 0.10E-02 (step length) Number of orbital rotations: 695 ( 45 Core/Active 205 Core/Virtual 0 Active/Active 445 Active/Virtual) Total number of variables: 1473671 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 130 35 0 -152.98798937 -153.11001141 -0.12202205 0.06671713 0.00023046 0.00574612 0.19D+01 54.45 2 64 45 0 -153.11570951 -153.12513974 -0.00943023 0.05215298 0.00006516 0.00030958 0.53D+00 129.64 3 63 42 0 -153.12603057 -153.12621625 -0.00018567 0.00982735 0.00000327 0.00002076 0.73D-01 198.99 4 80 37 0 -153.12621850 -153.12621867 -0.00000017 0.00025941 0.00000001 0.00000102 0.24D-02 259.39 5 40 22 0 -153.12621867 -153.12621867 -0.00000000 0.00000021 0.00000001 0.00000021 0.34D-05 292.87 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.21D-07 Gradient information for state 1.1 saved on record 5000.1 First order charge density matrix for state 1.1 saved on record 2141.2 (density set 1) Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -153.126218668068 Nuclear energy 69.39102442 Kinetic energy 153.14654067 One electron energy -345.24394828 Two electron energy 122.72670520 Virial ratio 1.99986730 !MCSCF STATE 1.1 Dipole moment 0.42479197 0.00000000 0.89712110 Dipole moment /Debye 1.07964276 0.00000000 2.28010505 NATURAL ORBITALS ================ Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 2px 1 2pz 1 2px 1 2pz 1 2px 1 2pz 1 3d0 1 3d1+ 1 3d2+ 2 1s 2 1s 2 1s 2 1s 2 2px 2 2pz 2 2px 2 2pz 2 2px 2 2pz 2 3d0 2 3d1+ 2 3d2+ 3 1s 3 1s 3 1s 3 1s 3 2px 3 2pz 3 2px 3 2pz 3 2px 3 2pz 3 3d0 3 3d1+ 3 3d2+ 4 1s 4 1s 4 1s 4 2px 4 2pz 4 2py 5 1s 5 1s 5 1s 5 2px 5 2pz 6 1s 6 1s 6 1s 6 2px 6 2pz 1.1 2.00000 -20.485698 0.557329 0.482490 -0.027703 -0.031622 0.003900 0.006524 0.004132 0.007053 0.003757 0.006294 0.000161 0.000092 0.000183 -0.000129 -0.000193 0.000460 -0.000732 0.000054 -0.000165 0.000154 -0.000301 -0.000192 0.000697 0.000071 -0.000058 0.000003 -0.000437 -0.000691 0.002662 0.004669 0.000409 0.000352 0.000045 -0.000245 -0.000924 -0.000609 -0.000331 -0.000523 -0.000018 0.000102 0.000217 0.000157 -0.000029 -0.000036 0.000002 -0.000115 -0.000037 -0.000727 0.000023 0.000025 0.000543 0.001116 -0.000485 -0.000158 0.000026 2.1 2.00000 -11.313467 0.000434 0.000633 -0.001685 -0.002902 0.000610 0.000984 0.000883 0.001424 0.000337 0.000593 0.000117 0.000209 -0.000004 0.001951 0.001533 0.000439 -0.000207 0.000047 -0.000045 0.000054 -0.000126 -0.000036 0.000135 0.000127 -0.000038 -0.000049 0.563279 0.466456 0.004507 0.000301 -0.000285 -0.000503 -0.000363 -0.000674 -0.000262 -0.000313 0.000321 0.000297 0.000308 0.000076 0.000260 0.000120 0.000008 -0.000039 -0.000033 0.000023 0.000086 -0.000078 0.000038 0.000019 0.000375 0.000010 0.000126 -0.000047 -0.000035 3.1 2.00000 -11.221218 0.000033 0.000049 -0.000124 -0.000191 -0.000048 0.000097 -0.000087 0.000144 -0.000038 0.000070 0.000016 -0.000003 -0.000006 0.563490 0.467002 0.003662 -0.002687 0.000309 -0.000351 0.000087 -0.000452 0.000028 -0.000007 -0.000009 0.000005 0.000034 -0.002144 -0.001889 0.000544 0.000971 -0.000138 0.000222 -0.000217 0.000357 -0.000272 0.000457 0.000073 -0.000051 0.000004 0.000017 -0.000385 0.000211 0.000059 0.000002 0.000087 -0.000001 -0.000375 0.000189 -0.000100 -0.000035 -0.000011 -0.000040 -0.000002 -0.000008 0.000000 4.1 2.00000 -0.930780 -0.004719 -0.007435 0.016614 -0.005217 -0.001744 0.002074 -0.001675 0.007027 -0.004079 -0.014895 0.002581 0.002143 -0.000370 -0.044574 -0.073449 0.189155 0.061520 0.039799 -0.089647 0.072471 -0.159964 0.021161 -0.056770 0.016846 -0.019908 0.004209 -0.090561 -0.150778 0.401988 0.258415 0.033751 0.090910 0.043055 0.150805 0.027972 0.080974 0.007856 -0.011556 0.010209 0.003206 -0.002200 -0.032448 0.000512 -0.009742 -0.005200 0.003856 0.004772 -0.013643 0.006670 -0.004275 0.097019 0.136008 0.004340 -0.021537 0.004578 5.1 2.00000 -0.648069 0.001730 0.002763 -0.005863 -0.012414 -0.004932 0.004932 -0.013986 0.011056 0.036373 -0.020344 0.008955 -0.005038 -0.005332 -0.042085 -0.070077 0.183565 0.179539 0.034410 -0.090932 0.060216 -0.157113 0.046075 -0.103409 0.015630 -0.006071 -0.002161 0.013071 0.021351 -0.046499 -0.059526 -0.166204 0.091000 -0.270661 0.157524 -0.118133 0.033093 0.026511 -0.010708 -0.016791 0.005060 -0.000435 -0.026353 0.001924 -0.010161 -0.003021 -0.000828 -0.016657 -0.051673 0.004815 -0.003763 -0.160750 -0.270330 -0.106532 0.020406 -0.000233 6.1 1.99777 -1.211655 0.087579 0.173314 -0.578954 -0.514900 0.041873 0.072874 0.060814 0.106268 0.055152 0.095597 0.000233 0.000750 -0.000389 -0.002890 -0.004556 0.011293 -0.008375 0.002447 -0.004475 0.004799 -0.007591 -0.004655 0.007848 0.000969 -0.001298 0.000310 -0.001033 -0.002458 0.023918 0.068374 0.015573 0.018895 0.015757 0.018478 -0.006505 -0.001611 -0.008457 -0.013635 -0.000461 0.001948 0.003811 0.002228 -0.000170 -0.000585 -0.000264 -0.002113 -0.002272 -0.012352 0.000229 0.000026 0.011995 0.021884 -0.006264 -0.002446 0.000373 7.1 1.98240 -0.821293 -0.001967 -0.002766 0.004885 -0.021109 -0.008074 0.034991 -0.014169 0.051841 -0.010486 0.028350 0.004502 0.001193 -0.001088 0.081161 0.135453 -0.350858 -0.225962 0.043596 -0.099247 0.069122 -0.156794 0.034409 -0.079720 0.016643 -0.013171 0.001085 -0.020643 -0.034935 0.101075 0.092304 -0.028158 0.018839 -0.043963 0.024913 -0.028363 0.043281 -0.003613 0.008258 0.002172 -0.139259 -0.199706 -0.037543 0.010857 0.006323 0.020677 -0.103173 -0.149334 -0.033821 -0.016381 -0.006154 -0.004051 -0.011224 -0.016919 -0.000334 0.000347 8.1 1.98135 -0.514685 0.002081 0.003048 -0.004675 -0.002738 0.218523 -0.162983 0.327827 -0.243439 0.319369 -0.229690 -0.014152 0.005026 0.006244 -0.005369 -0.009383 0.024322 0.196298 0.074368 -0.018611 0.113926 -0.033106 0.082057 -0.071805 0.000983 0.001782 -0.010495 0.003589 0.005284 -0.007333 -0.027450 0.024889 0.006866 0.030343 0.023271 0.061046 -0.072537 0.050644 -0.024491 -0.030186 0.020961 0.018933 -0.006604 0.005667 -0.004896 -0.000379 -0.059740 -0.104432 -0.082114 -0.007766 0.002075 -0.032050 -0.113999 -0.108918 -0.002468 0.003548 9.1 1.97877 -0.709236 -0.013138 -0.019696 0.044050 -0.071274 0.165093 0.084071 0.245315 0.121336 0.199617 0.056945 0.006723 0.018219 0.007367 -0.003031 -0.005312 0.016179 0.059372 -0.124149 -0.038679 -0.196741 -0.066392 -0.142615 -0.048483 -0.003596 0.003028 0.016868 -0.037643 -0.061199 0.176489 0.016524 -0.057564 -0.107135 -0.096012 -0.161595 0.027338 -0.040580 0.020889 0.006177 -0.003267 -0.068054 -0.105727 -0.042274 -0.005190 0.001959 0.007718 0.109601 0.163256 0.031705 0.008852 0.000580 -0.017735 -0.048032 -0.044872 -0.001808 -0.003978 10.1 1.97687 -0.681147 -0.020375 -0.031972 0.080926 -0.039318 0.052676 0.175474 0.073224 0.255777 0.032934 0.189497 0.013665 0.015040 0.002727 -0.000013 0.000093 -0.000621 -0.052267 0.108839 0.083037 0.171788 0.128526 0.100411 0.094689 0.007464 0.008806 -0.024171 -0.035079 -0.056329 0.157416 0.016342 -0.071076 -0.105578 -0.108311 -0.167030 -0.037714 -0.003886 0.013990 0.039881 0.000665 0.097371 0.165299 0.075219 0.004582 -0.000583 -0.012582 -0.102270 -0.160050 -0.070802 -0.007602 0.003255 -0.020726 -0.030064 -0.019750 -0.000071 -0.007009 11.1 0.02322 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0.115812 -1.018550 -0.032899 -0.028722 -0.002732 -1.078734 -1.515955 0.071511 0.009439 0.082437 0.006889 -0.009609 7.2 0.00000 0.599499 -0.022581 -0.026620 -0.226326 -0.010703 -0.017287 -0.021347 -0.205950 0.309192 -0.016215 0.024565 -0.172745 -0.867404 1.398493 0.034983 0.014235 -0.003648 0.085643 -0.970420 0.012699 0.014378 -0.030661 0.005969 -0.008375 8.2 0.00000 0.946004 -0.149398 -0.669444 1.404248 -0.010150 -0.015644 0.030921 0.118742 -0.146172 -0.059600 0.050671 -0.031808 -0.191740 -0.559021 -0.009323 0.010586 0.037334 0.006722 0.319516 -0.014102 -0.052407 0.071303 0.030259 -0.069070 9.2 0.00000 1.198533 -0.011234 -0.068640 0.257627 -0.026469 -0.001792 -0.024270 -0.034769 0.113321 0.315607 -0.320247 -0.028393 0.000967 -0.197541 -0.220528 0.343303 -0.043865 0.053601 -0.017361 0.011709 0.310524 -0.225144 -0.230137 -0.233937 10.2 0.00000 1.444725 0.000944 -0.084539 0.603171 -0.022099 -0.075065 -0.005187 -0.067256 0.645469 0.218740 -0.013534 -0.000576 0.042370 -0.734200 0.637958 0.283596 -0.029282 -0.285448 -0.155415 0.038743 0.126129 -0.151977 -0.014000 0.484350 11.2 0.00000 1.668508 0.035379 0.065011 0.008805 -0.057982 -0.044104 -0.056367 0.039120 -0.930803 -0.362278 -0.439539 -0.035421 -0.025130 0.335559 -0.094414 0.618612 -0.236713 1.118186 -0.098397 -0.077612 -0.156297 0.398557 0.261877 0.114259 12.2 0.00000 1.690873 -0.007230 -0.011888 -0.030746 0.018319 0.012937 0.009428 0.022587 0.023449 0.008207 0.022265 0.003833 0.003946 -0.028003 0.006112 -0.172669 0.023891 -0.070841 0.032011 -0.349849 0.739158 0.127364 0.599276 -0.013595 13.2 0.00000 1.739896 -0.021817 -0.046701 -0.012415 0.041790 0.010235 -0.012772 0.091269 -0.925091 -0.358310 -0.446600 -0.019201 -0.006492 0.123815 0.003265 -0.312566 -0.230162 1.080819 -0.021671 0.491313 0.068781 -0.535874 0.236013 0.065144 14.2 0.00000 2.010188 -0.039863 -0.099271 0.074626 0.017940 0.080754 0.129851 -0.211884 0.762316 -0.089527 -0.421600 -0.171001 -0.051460 -0.432843 -0.417216 -0.419306 -0.172887 0.308130 -0.506972 -0.331423 0.111025 0.254081 -0.487843 0.746028 15.2 0.00000 2.153530 0.013807 0.026549 -0.039660 0.084930 -0.075997 0.209840 -0.452375 0.491630 -0.235330 -0.440161 -0.014997 0.073085 0.044408 0.701548 -0.283074 -0.533230 1.086419 -0.807454 -0.349251 0.034880 0.190264 -0.372633 -0.664327 16.2 0.00000 2.494370 -0.019867 -0.036170 -0.023023 0.137577 0.031330 -0.074284 0.471242 -0.089345 0.989368 -0.417860 -0.337202 0.173207 -0.096212 0.171169 -0.384027 0.291873 -0.779935 0.332274 0.295691 -0.490042 0.544627 0.530000 -0.106706 17.2 0.00000 2.722129 -0.021006 -0.009451 -0.009747 0.009978 0.063922 -0.018398 -1.536261 -0.764797 -0.005670 -0.480990 -0.066943 0.074904 0.202740 -0.182026 0.076087 -1.040567 3.088518 -0.531032 -1.002538 -0.718155 -0.824371 0.478179 0.077598 18.2 0.00000 2.783889 -0.001848 -0.012220 0.035335 0.100524 -0.092933 -0.736688 0.108989 -0.633139 -0.636830 -0.806068 -0.140432 0.139189 -0.062145 0.167791 -0.103440 0.593041 0.287591 0.647035 -0.939945 -0.229933 -0.500621 -0.215904 -0.090236 19.2 0.00000 3.048685 0.037904 0.047784 -0.126585 0.006440 -0.213969 0.044172 -0.235590 -0.069251 0.191090 -0.512612 1.210627 -1.384745 0.581096 -0.085773 -0.232044 0.122063 0.274157 -0.154585 -0.239556 -0.280479 0.050659 0.118256 0.146623 20.2 0.00000 3.266321 -0.005155 -0.003194 0.021238 0.835338 -0.502486 0.053569 0.037155 0.118494 0.009896 0.316851 -0.095357 0.115244 -0.075435 -0.245168 0.190581 -0.124817 -0.122270 -0.062297 0.167779 0.118195 0.024335 -0.018321 0.133251 21.2 0.00000 3.703593 0.054484 -0.029019 0.295937 0.553461 0.886836 -0.177755 0.422746 -0.008118 -0.008146 0.128756 0.363659 -0.615829 0.062688 0.294735 0.418587 -0.051329 -0.277588 0.051497 0.132251 0.104174 0.124175 -0.080772 -0.018434 22.2 0.00000 4.140540 -0.034029 0.025014 -0.073500 -0.113335 -0.116992 -1.197870 3.180211 -0.161056 0.765552 1.167426 0.120048 -0.195404 0.057454 -0.051759 -0.253221 -0.863741 -1.809573 0.449283 1.252895 0.599055 0.993028 -0.188065 0.038249 23.2 0.00000 5.393772 1.255667 -1.475562 0.621732 -0.033034 -0.053062 -0.035838 0.077762 0.043308 0.048883 0.019937 -0.060375 0.184465 -0.251405 -0.077746 -0.126006 -0.041235 -0.043141 0.053353 0.028147 0.016728 0.000405 -0.001622 0.045757 Natural orbital dump at molpro section 2141.2 (Orbital set 2) CI vector ========= 222220000 2200 0.9608773 222220000 2020 -0.1309849 222220000 0202 -0.0620221 TOTAL ENERGIES -153.12621867 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 26.06 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 5000 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP MCGRAD 2 5 5.58 700 1000 520 2100 2141 GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MULTI HF INT CPU TIMES * 324.72 323.48 0.29 0.54 REAL TIME * 374.62 SEC DISK USED * 224.67 MB SF USED * 642.21 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * HESSIAN Computing numerical hessian using default procedure for command MULTI Symmetry elements for unique displacements: Y Using no symmetry in wavefunction calculations Running default procedure: MULTI000 *** Long output written to logfile /scr/molpro-mike/ethanal_cas_14_13_freq_2_1/ethanal_cas_14_13_freq_2.log *** Recomputing wavefunction at reference geometry Numerically approximating hessian using central gradient differences Task list generated. Total number of displacements: 31 5 tasks completed, CPU=1h 1m 19s Elapsed=1h 1m 20s 10 tasks completed, CPU=1h 55m 20s Elapsed=1h 55m 21s 15 tasks completed, CPU=2h 56m 51s Elapsed=2h 56m 53s 20 tasks completed, CPU=3h 33m 45s Elapsed=3h 33m 46s 25 tasks completed, CPU=4h 11m 6s Elapsed=4h 11m 8s 30 tasks completed, CPU=4h 54m 27s Elapsed=4h 54m 30s Numerical MULTI000 hessian completed. CPU-time: 18113.67 sec, Elapsed: 18116.05 sec MULTI hessian saved to record 5300.2 FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR MULTI Permanent Dipole Moment [debye] 1- 3 1.079643 0.000000 2.280105 Dipole Moment Norm 2.5227976 [debye] Dipole Moment Derivatives [debye/ang] 1 2 3 4 5 6 7 8 1 -2.7762077 0.0000000 -0.7383477 0.1402477 0.0000000 0.4246582 4.4335315 0.0000000 2 0.0000000 -1.4494401 -0.0000000 0.0000000 0.8927834 -0.0000000 0.0000000 0.6018469 3 -0.8254290 0.0000000 -4.1072186 0.7182772 0.0000000 -1.1002224 -0.1211069 0.0000000 9 10 11 12 13 14 15 16 1 0.4036489 0.1497492 -0.2438227 -0.0360353 -0.5189741 0.0000000 -0.1711946 0.1497492 2 -0.0000000 -0.3796870 -0.2993218 -0.2050476 -0.0000000 0.2767394 -0.0000000 0.3796870 3 5.2768368 -0.0447050 -0.4271418 0.0072101 0.1373998 0.0000000 0.1118753 -0.0447050 17 18 19 20 21 1 0.2438227 -0.0360353 -1.5779322 0.0000000 0.1531598 2 -0.2993218 0.2050476 0.0000000 0.2766216 -0.0000000 3 0.4271418 0.0072101 0.1802672 0.0000000 -0.1953095 Projecting out rotations and translations Low Vibration Wavenumber Nr [1/cm] 1 0.00 2 0.00 3 0.00 4 0.00 5 0.00 6 0.00 Vibration Wavenumber Nr [1/cm] 1 155.36 2 525.91 3 820.37 4 931.46 5 1179.14 6 1188.22 7 1429.48 8 1485.37 9 1496.80 10 1511.40 11 1808.73 12 2934.89 13 2995.83 14 3041.38 15 3061.97 FREQUENCIES * CALCULATION OF NORMAL MODES FOR MULTI Atomic Coordinates Nr Atom Charge X Y Z 1 O 8.00 -0.438357874 0.000000000 -2.169855094 2 C 6.00 -0.311042943 0.000000000 2.382442482 3 C 6.00 0.796710420 0.000000000 -0.236191878 4 H 1.00 0.346805743 1.684078311 3.442156669 5 H 1.00 -2.395389170 0.000000000 2.298677145 6 H 1.00 0.346805743 -1.684078311 3.442156669 7 H 1.00 2.872592314 0.000000000 -0.315633702 Frequencies dumped to record 5400.2 Normal Modes 1 A`` 2 A` 3 A`` 4 A` 5 A` Wavenumbers [cm-1] 155.36 525.91 820.37 931.46 1179.14 Intensities [km/mol] 1.21 14.42 0.07 4.14 20.24 Intensities [relative] 0.79 9.37 0.04 2.69 13.16 GX1 -0.00000 -0.06936 -0.00000 -0.02162 -0.02265 GY1 -0.07471 0.00000 0.02801 -0.00000 -0.00000 GZ1 0.00000 0.12288 -0.00000 -0.07557 0.02876 GX2 0.00000 -0.01291 -0.00000 0.01053 -0.13156 GY2 -0.00549 -0.00000 -0.06890 -0.00000 -0.00000 GZ2 -0.00000 -0.10450 0.00000 0.16613 0.00823 GX3 0.00000 0.13021 0.00000 0.05995 0.13630 GY3 0.09869 -0.00000 -0.06159 0.00000 0.00000 GZ3 0.00000 -0.00777 -0.00000 -0.08177 -0.08949 GX4 0.34031 -0.20875 0.19285 -0.27877 0.15603 GY4 -0.30360 0.00988 0.13447 0.02344 -0.09608 GZ4 0.25735 -0.00236 -0.42285 0.30726 0.00323 GX5 0.00000 0.00134 0.00000 0.01409 -0.15196 GY5 0.39500 -0.00000 0.25369 -0.00000 0.00000 GZ5 -0.00000 -0.46956 0.00000 -0.15816 0.57566 GX6 -0.34031 -0.20875 -0.19285 -0.27877 0.15603 GY6 -0.30360 -0.00988 0.13447 -0.02344 0.09608 GZ6 -0.25735 -0.00236 0.42285 0.30726 0.00323 GX7 0.00000 0.11932 0.00000 0.04663 0.14293 GY7 0.28751 0.00000 0.58770 -0.00000 -0.00000 GZ7 0.00000 -0.13839 0.00000 -0.26193 -0.07025 6 A`` 7 A` 8 A` 9 A`` 10 A` Wavenumbers [cm-1] 1188.22 1429.48 1485.37 1496.80 1511.40 Intensities [km/mol] 0.00 10.35 11.83 6.82 11.27 Intensities [relative] 0.00 6.73 7.69 4.43 7.33 GX1 0.00000 0.00261 0.00247 0.00000 -0.07085 GY1 -0.03366 0.00000 0.00000 0.00319 -0.00000 GZ1 -0.00000 0.00007 -0.01349 0.00000 -0.04850 GX2 0.00000 -0.06997 -0.04860 -0.00000 0.00735 GY2 -0.10520 0.00000 -0.00000 -0.04977 -0.00000 GZ2 -0.00000 0.12776 -0.01872 0.00000 0.03071 GX3 -0.00000 0.02238 -0.01473 -0.00000 0.06497 GY3 0.16137 0.00000 -0.00000 -0.02809 -0.00000 GZ3 0.00000 -0.01215 0.02389 -0.00000 -0.02665 GX4 0.04829 0.27255 0.38258 -0.45311 0.06279 GY4 0.08270 0.18363 -0.37319 0.05134 -0.00681 GZ4 -0.30513 -0.39175 0.32807 0.14626 0.01800 GX5 0.00000 -0.04368 -0.02035 -0.00000 0.01709 GY5 0.22546 -0.00000 0.00000 0.69903 0.00000 GZ5 -0.00000 -0.41765 -0.37994 0.00000 -0.17994 GX6 -0.04829 0.27255 0.38258 0.45311 0.06279 GY6 0.08270 -0.18363 0.37319 0.05134 0.00681 GZ6 0.30513 -0.39175 0.32807 -0.14626 0.01800 GX7 -0.00000 0.02411 -0.02932 -0.00000 0.12021 GY7 -0.52592 -0.00000 0.00000 0.07557 -0.00000 GZ7 0.00000 -0.17768 -0.12359 -0.00000 0.86528 11 A` 12 A` 13 A`` 14 A` 15 A` Wavenumbers [cm-1] 1808.73 2934.89 2995.83 3041.38 3061.97 Intensities [km/mol] 138.35 9.28 21.18 8.81 153.83 Intensities [relative] 89.94 6.03 13.77 5.73 100.00 GX1 -0.07348 0.00031 -0.00000 0.00118 -0.00055 GY1 -0.00000 0.00000 -0.00016 0.00000 -0.00000 GZ1 -0.12109 0.00005 -0.00000 0.00191 -0.00186 GX2 -0.00584 0.00106 0.00000 -0.07425 -0.04108 GY2 0.00000 -0.00000 -0.08678 -0.00000 -0.00000 GZ2 -0.02485 -0.05166 0.00000 -0.01754 -0.01665 GX3 0.10009 0.00470 -0.00000 0.03751 -0.06904 GY3 0.00000 -0.00000 -0.00090 -0.00000 0.00000 GZ3 0.20271 0.00165 0.00000 -0.00664 0.00757 GX4 -0.00569 0.19644 0.21580 0.05699 0.04396 GY4 0.01787 0.51411 0.53268 0.17266 0.13678 GZ4 -0.05588 0.31024 0.34743 0.09868 0.08833 GX5 -0.00057 -0.39506 -0.00000 0.77364 0.40306 GY5 0.00000 -0.00000 -0.01794 0.00000 -0.00000 GZ5 0.10423 -0.02351 0.00000 0.03155 0.01545 GX6 -0.00569 0.19644 -0.21580 0.05699 0.04396 GY6 -0.01787 -0.51411 0.53268 -0.17266 -0.13678 GZ6 -0.05588 0.31024 -0.34743 0.09868 0.08833 GX7 0.05519 -0.07138 0.00000 -0.46844 0.82983 GY7 -0.00000 0.00000 0.00005 0.00000 -0.00000 GZ7 -0.18985 -0.00189 -0.00000 0.02886 -0.05454 Normal Modes of low/zero frequencies 1 2 3 4 5 Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00 Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00 Intensities [relative] 0.00 0.00 0.00 0.00 0.00 GX1 0.01902 0.11683 0.15362 -0.08227 -0.04057 GY1 -0.03912 0.05021 0.01417 -0.02256 0.16697 GZ1 -0.04833 0.09726 -0.07182 0.04960 0.02581 GX2 0.18056 0.08570 -0.06987 0.06674 -0.00651 GY2 -0.00045 -0.02741 0.13123 0.19370 0.03518 GZ2 -0.05285 0.09813 -0.06557 0.04544 0.02486 GX3 0.08764 0.10361 0.05869 -0.01897 -0.02610 GY3 -0.08078 0.04206 0.02095 0.08485 -0.06811 GZ3 -0.09216 0.10571 -0.01118 0.00918 0.01657 GX4 0.30100 0.04305 -0.06066 0.07925 0.25682 GY4 -0.02234 -0.03227 0.13564 0.25232 -0.09078 GZ4 -0.09282 0.13234 -0.07829 -0.05548 0.06155 GX5 0.17759 0.08627 -0.06576 0.06400 -0.00713 GY5 0.10125 -0.06973 0.20479 0.16230 0.35335 GZ5 0.02111 0.08388 -0.16789 0.11366 0.04046 GX6 0.13533 0.11384 -0.18313 0.12361 -0.25397 GY6 -0.02234 -0.03227 0.13564 0.25232 -0.09078 GZ6 -0.05957 0.07293 0.01175 0.10329 -0.02168 GX7 0.08482 0.10415 0.06259 -0.02157 -0.02670 GY7 -0.18366 0.08709 -0.05665 0.10845 -0.38097 GZ7 -0.16582 0.11991 0.09073 -0.05877 0.00103 6 Wavenumbers [cm-1] 0.00 Intensities [km/mol] 0.00 Intensities [relative] 0.00 GX1 -0.01592 GY1 0.14951 GZ1 -0.05985 GX2 0.04242 GY2 -0.02595 GZ2 -0.06148 GX3 0.00886 GY3 0.14941 GZ3 -0.07568 GX4 -0.05013 GY4 -0.02720 GZ4 -0.00203 GX5 0.04135 GY5 -0.15393 GZ5 -0.03476 GX6 0.16214 GY6 -0.02720 GZ6 -0.13779 GX7 0.00784 GY7 0.28344 GZ7 -0.10228 Zero point energy: 0.05596615 [H] 12283.15 [1/CM] 146.94 [KJ/MOL] Frequency information read from record 5400.2 Dump information in style MOLDEN to ethanal_cas_14_13_freq_2.molden Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state 1.1) Occupation numbers read from record 2142.2 Type=MCSCF/NATURAL (state 1.1) Orbital energies read from record 2142.2 Type=MCSCF/NATURAL (state 1.1) Redundancy group numbers read from rec 2142.2 Type=MCSCF/NATURAL (state 1.1) DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -20.4857 GROUP= 2 DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -11.3135 GROUP= 2 DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -11.2212 GROUP= 2 DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -0.9308 GROUP= 2 DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -0.6481 GROUP= 2 DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 1.9978 eig= -1.2117 GROUP= 3 DUMP ORBITAL 7.1 AS ORBITAL 7 occ= 1.9824 eig= -0.8213 GROUP= 3 DUMP ORBITAL 8.1 AS ORBITAL 8 occ= 1.9814 eig= -0.5147 GROUP= 3 DUMP ORBITAL 9.1 AS ORBITAL 9 occ= 1.9788 eig= -0.7092 GROUP= 3 DUMP ORBITAL 10.1 AS ORBITAL 10 occ= 1.9783 eig= -0.5739 GROUP= 3 DUMP ORBITAL 11.1 AS ORBITAL 11 occ= 1.9769 eig= -0.6811 GROUP= 3 DUMP ORBITAL 12.1 AS ORBITAL 12 occ= 1.9450 eig= -0.5078 GROUP= 3 DUMP ORBITAL 13.1 AS ORBITAL 13 occ= 0.0568 eig= 0.3458 GROUP= 3 DUMP ORBITAL 14.1 AS ORBITAL 14 occ= 0.0232 eig= 0.9466 GROUP= 3 DUMP ORBITAL 15.1 AS ORBITAL 15 occ= 0.0217 eig= 0.7115 GROUP= 3 DUMP ORBITAL 16.1 AS ORBITAL 16 occ= 0.0203 eig= 0.6715 GROUP= 3 DUMP ORBITAL 17.1 AS ORBITAL 17 occ= 0.0198 eig= 0.7534 GROUP= 3 DUMP ORBITAL 18.1 AS ORBITAL 18 occ= 0.0176 eig= 1.0134 GROUP= 3 Total charge: 24.000000 Frequency information read from record 5400.2 ********************************************************************************************************************************** MULTI/6-311G** energy= -153.126218668349 MULTI HF-SCF -153.12621867 -152.95509795 ********************************************************************************************************************************** Variable memory released