Primary working directories : /data/nesbitt/djn Secondary working directories : /data/nesbitt/djn Wavefunction directory : /users/nesbitt/djn/wfu/ Main file repository : /data/nesbitt/djn/ cpu : P4 2003.000 MHz FC : /opt/intel/fce/10.1.008/bin/ifort FCVERSION : 10.1 BLASLIB : id : colorado Nodes nprocs node14 8 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=sf memory,128,m !file,1,filename.int !allocate permanent integral file file,2,mal_vtzf12_irc_full_restart.wfu !allocate permanent wave-function (dump) file basis=vtz-f12 geometry c1 h2,1,rcht c3,1,rcclt,2,thcclt c4,1,rccrt,2,thccrt,3,180. o5,3,rcolt,1,tocclt,2,180. o6,4,rcort,1,toccrt,2,180. h7,3,rchlt,5,thcolt,1,180. h8,4,rchrt,6,thcort,1,180. x9,1,5.0,2,90.,3,-90. x10,1,rxct,9,90.,2,180. x11,10,5.0,1,90.,9,0. h12,10,rhxtunt,11,90.,1,dhxct end rxct = 1.5 ang readvar,mal_vtzf12_irc_full.act ! start coordinates at last irc point i = 10 rcclt = rccl(i) rchlt = rchl(i) rcolt = rcol(i) thcolt = thcol(i) thcclt = thccl(i) tocclt = toccl(i) rccrt = rccr(i) rchrt = rchr(i) rcort = rcor(i) thcort = thcor(i) thccrt = thccr(i) toccrt = toccr(i) rcht = rch(i) rhxtunt = rhxtun(i) dhxct = dhxc(i) rhf {ccsd(t)-f12b,ri_basis=cc-pvtz-f12/optri} {optg,stepmax=0.05,maxit=200,method=qsdpath,dir=1,numhess=5,hesscentral,saveact=mal_vtzf12_irc_full_restart;inactive,rxct} ! find IRC in positive direction table,irc,rccl,rchl,rcol,thcol,thccl,toccl,rccr,rchr,rcor,thcor,thccr,toccr,rch,rxc,rhxtun,dhxc,e_opt !tabulate results readvar,mal_vtzf12_irc_full_restart.act table,irc,rccl,rchl,rcol,thcol,thccl,toccl,rccr,rchr,rcor,thcor,thccr,toccr,rch,rxc,rhxtun,dhxc,e_opt !tabulate results Fortran compiler diagnostic *************************** integer size 8 double precision size 8 real size 8 logical size 8 diagnostic completed successfully Variables initialized (631), CPU time= 0.00 sec Commands initialized (426), CPU time= 0.01 sec, 469 directives. Default parameters read. Elapsed time= 0.12 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2009.1 linked 7 Oct 2009 04:36:48 ********************************************************************************************************************************** LABEL * Linux-2.6.18-92.1.1.el5/node14(x86_64) 64 bit mpp version DATE: 29-Dec-10 TIME: 05:54:20 ********************************************************************************************************************************** Patch level: 20 ********************************************************************************************************************************** Variable memory set to 128000000 words, buffer space 230000 words Permanent file 2 mal_vtzf12_irc_full_restart.wfu assigned. Implementation=df Size= 3.74 MB PROGRAM * RESTART Reading variables from file 2 _NUMVAR = 700.00000000 _DKROLL_DONE = 0.00000000 _FOCKDONE = 1.00000000 _INTDONE = 1.00000000 _SCFDONE = 1.00000000 _DIRECT = 0.00000000 _BASIS = VTZ-F12 _NELEC = 38.00000000 _OPTCONV = 0.01256362 _QSDSTEP = 0.01256362 _QSDIRC = 0.52406178 _PROGRAM = RHF-SCF _CPUSTEP = 188.26000000 _SYSSTEP = 12.94000000 _WALLSTEP = 309.28000000 _BASINP = 610.00000000 _CPUTOT = 0.71492238D+07 SEC _DMX = 1.21705632 _DMZ = -0.22020963 _EMP2_SING = -0.61445288 _EMP2_TRIP = -0.37099670 _EMP2_SINGLES = 0.00000000 _EMP2_SCS = -266.72370242 _ECSING = -0.65159085 _ECTRIP = -0.33008902 _EF12_SING = -0.07462324 _EF12_TRIP = -0.00896734 _EF12_RHFRELAX = -0.00232285 _EF12_SINGLES = -0.00232285 _EF12_SCS = -0.09512757 _EF12_STRONG = -0.08359058 _EF12_CLOSE = 0.00000000 _EF12_WEAK = 0.00000000 _EF12_DIST = 0.00000000 _EF12S_SING = -0.07468898 _EF12S_TRIP = -0.00865961 _EF12S_SCS = -0.09501497 _EF12S_STRONG = -0.08334859 _EF12S_CLOSE = 0.00000000 _EF12S_WEAK = 0.00000000 _EF12S_DIST = 0.00000000 _EF12D_SING = -0.07918959 _EF12D_TRIP = -0.00928509 _EF12D_SCS = -0.10080490 _EF12D_STRONG = -0.08847468 _EF12D_CLOSE = 0.00000000 _EF12D_WEAK = 0.00000000 _EF12D_DIST = 0.00000000 _ENERG_CC = 0.00000000 _ENERG_CV = 0.00000000 _ENERG_VV = -1.04968965 _ENERGY = -265.75102472 _ENUC = 164.78978903 _GRADEXFAC = 9999.00000000 _GRADMETHOD = 1.00000000 _ITERATIONS = 11.00000000 _LASTNELEC = 38.00000000 _LASTSPIN = 0.00000000 _LASTSYM = 1.00000000 _OPTCONVMX = 0.00866340 _OPTCONVRMS = 0.00083757 _OPTGRAD = 0.00139213 _OPTGRADMX = 0.00090381 _OPTGRADRMS = 0.00009281 _ORBITAL = 2100.10000000 _EPDIAG = -0.14617726 _SEIG_MIN = 0.00004183 _SEWPROP = 1.00000000 _STATUS = 1.00000000 _SYSTOT = 0.23005290D+06 SEC _T1DIAG = 0.01726582 _D1DIAG = 0.06630695 _WALLTOT = 0.86391642D+07 SEC !DFBASIS_MP2 = AUG-CC-PVTZ-MP2F !DFBASIS_F12K = CC-PVTZ-JKFIT !RIBASIS_MP2 = CC-PVTZ-F12_OPT !RIBASIS_EXCH = _DATE = 15-Sep-10 _LASTORB = RHF _PGROUP = Cs _TIME = 22:53:22 _SVDDEL = 0.00000000 RXCT = 1.50000000 E_OPT(1:10) = -266.84674708 -266.84692062 -266.84717443 -266.84752392 -266.84795564 -266.84843843 -266.84893857 -266.84942034 -266.84986487 -266.85026250 IRC(1:10) = 0.00320006 0.02210900 0.03497764 0.04809850 0.06173091 0.07584387 0.09016285 0.10443742 0.11867072 0.13282827 RCH(1:10) = 1.07755169 1.07755294 1.07756399 1.07757970 1.07760243 1.07763558 1.07768201 1.07774421 1.07782572 1.07792782 RCCL(1:10) = 1.39710342 1.39939918 1.40105897 1.40280543 1.40469641 1.40675103 1.40896484 1.41133402 1.41384800 1.41647919 THCCL(1:10) = 121.81106172 121.25806403 120.85029858 120.42013914 119.96653450 119.48568208 119.00791089 118.54013563 118.09917602 117.69659884 RCCR(1:10) = 1.39636244 1.39407100 1.39249157 1.39087129 1.38913246 1.38725457 1.38523430 1.38304495 1.38068707 1.37817260 THCCR(1:10) = 121.98474342 122.52897075 122.84891143 123.14971423 123.43549837 123.69211078 123.90087779 124.06700155 124.18246533 124.25894610 RCOL(1:10) = 1.27667505 1.27432879 1.27263822 1.27086285 1.26892336 1.26679256 1.26445941 1.26193086 1.25923877 1.25645120 TOCCL(1:10) = 121.71795942 121.97438788 122.16475258 122.36465740 122.57350299 122.79083841 123.00300733 123.20460550 123.38844280 123.54974039 RCOR(1:10) = 1.27743854 1.27978209 1.28144052 1.28316757 1.28504195 1.28707239 1.28928867 1.29168692 1.29425249 1.29694643 TOCCR(1:10) = 121.63571532 121.38253679 121.23730102 121.10410036 120.98185382 120.87589228 120.80060798 120.75262465 120.73614794 120.74439212 RCHL(1:10) = 1.09059617 1.09089483 1.09111309 1.09134533 1.09160484 1.09189829 1.09223468 1.09261917 1.09305686 1.09354699 THCOL(1:10) = 117.00864432 117.05415013 117.08726895 117.12246978 117.16182094 117.20650632 117.25813064 117.31811039 117.38797917 117.46884981 RCHR(1:10) = 1.09049923 1.09020079 1.08998387 1.08975405 1.08949879 1.08921346 1.08889026 1.08852716 1.08812303 1.08768286 THCOR(1:10) = 116.99372312 116.94814255 116.91430019 116.87804148 116.83704376 116.79028436 116.73542215 116.67091528 116.59476305 116.50554598 RHXTUN(1:10) = 0.75289829 0.75290545 0.75308513 0.75333831 0.75369158 0.75333818 0.75451309 0.75527174 0.75634104 0.75768516 DHXC(1:10) = 179.91559673 179.48732667 179.19296076 178.89475927 178.58622554 178.27267758 177.95737205 177.64535148 177.33958394 177.03685172 I = 10.00000000 RCCLT = 1.44141069 RCHLT = 1.09951248 RCOLT = 1.23562213 THCOLT = 119.09765026 THCCLT = 120.67309570 TOCCLT = 123.26567742 RCCRT = 1.35930678 RCHRT = 1.08372450 RCORT = 1.32262356 THCORT = 113.68779853 THCCRT = 118.39512575 TOCCRT = 123.83006367 RCHT = 1.07935371 RHXTUNT = 0.89985896 DHXCT = 155.75087965 Geometry written to block 41 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 10 3.93 500 610 700 1000 2100 7360 7350 5300 5600 5500 VAR BASINP GEOM BASIS RHF F12ABS EF12 HESS GINFO HINFO PROGRAMS * TOTAL RESTART CPU TIMES * 0.20 0.08 REAL TIME * 0.49 SEC DISK USED * 0.26 MB ********************************************************************************************************************************** SETTING BASIS = VTZ-F12 SETTING RXCT = 1.50000000 ANG Reading variables from file mal_vtzf12_irc_full.act SETTING E_OPT(1) = -266.84674708 AU SETTING IRC(1) = 0.00320006 AU SETTING RCH(1) = 1.07755169 ANG SETTING RCCL(1) = 1.39710342 ANG SETTING THCCL(1) = 121.81106172 DEG SETTING RCCR(1) = 1.39636244 ANG SETTING THCCR(1) = 121.98474342 DEG SETTING RCOL(1) = 1.27667505 ANG SETTING TOCCL(1) = 121.71795942 DEG SETTING RCOR(1) = 1.27743854 ANG SETTING TOCCR(1) = 121.63571532 DEG SETTING RCHL(1) = 1.09059617 ANG SETTING THCOL(1) = 117.00864432 DEG SETTING RCHR(1) = 1.09049923 ANG SETTING THCOR(1) = 116.99372312 DEG SETTING RHXTUN(1) = 0.75289829 ANG SETTING DHXC(1) = 179.91559673 DEG SETTING E_OPT(2) = -266.84692062 AU SETTING IRC(2) = 0.02210900 AU SETTING RCH(2) = 1.07755294 ANG SETTING RCCL(2) = 1.39939918 ANG SETTING THCCL(2) = 121.25806403 DEG SETTING RCCR(2) = 1.39407100 ANG SETTING THCCR(2) = 122.52897075 DEG SETTING RCOL(2) = 1.27432879 ANG SETTING TOCCL(2) = 121.97438788 DEG SETTING RCOR(2) = 1.27978209 ANG SETTING TOCCR(2) = 121.38253679 DEG SETTING RCHL(2) = 1.09089483 ANG SETTING THCOL(2) = 117.05415013 DEG SETTING RCHR(2) = 1.09020079 ANG SETTING THCOR(2) = 116.94814255 DEG SETTING RHXTUN(2) = 0.75290545 ANG SETTING DHXC(2) = 179.48732667 DEG SETTING E_OPT(3) = -266.84717443 AU SETTING IRC(3) = 0.03497764 AU SETTING RCH(3) = 1.07756399 ANG SETTING RCCL(3) = 1.40105897 ANG SETTING THCCL(3) = 120.85029858 DEG SETTING RCCR(3) = 1.39249157 ANG SETTING THCCR(3) = 122.84891143 DEG SETTING RCOL(3) = 1.27263822 ANG SETTING TOCCL(3) = 122.16475258 DEG SETTING RCOR(3) = 1.28144052 ANG SETTING TOCCR(3) = 121.23730102 DEG SETTING RCHL(3) = 1.09111309 ANG SETTING THCOL(3) = 117.08726895 DEG SETTING RCHR(3) = 1.08998387 ANG SETTING THCOR(3) = 116.91430019 DEG SETTING RHXTUN(3) = 0.75308513 ANG SETTING DHXC(3) = 179.19296076 DEG SETTING E_OPT(4) = -266.84752392 AU SETTING IRC(4) = 0.04809850 AU SETTING RCH(4) = 1.07757970 ANG SETTING RCCL(4) = 1.40280543 ANG SETTING THCCL(4) = 120.42013914 DEG SETTING RCCR(4) = 1.39087129 ANG SETTING THCCR(4) = 123.14971423 DEG SETTING RCOL(4) = 1.27086285 ANG SETTING TOCCL(4) = 122.36465740 DEG SETTING RCOR(4) = 1.28316757 ANG SETTING TOCCR(4) = 121.10410036 DEG SETTING RCHL(4) = 1.09134533 ANG SETTING THCOL(4) = 117.12246978 DEG SETTING RCHR(4) = 1.08975405 ANG SETTING THCOR(4) = 116.87804148 DEG SETTING RHXTUN(4) = 0.75333831 ANG SETTING DHXC(4) = 178.89475927 DEG SETTING E_OPT(5) = -266.84795564 AU SETTING IRC(5) = 0.06173091 AU SETTING RCH(5) = 1.07760243 ANG SETTING RCCL(5) = 1.40469641 ANG SETTING THCCL(5) = 119.96653450 DEG SETTING RCCR(5) = 1.38913246 ANG SETTING THCCR(5) = 123.43549837 DEG SETTING RCOL(5) = 1.26892336 ANG SETTING TOCCL(5) = 122.57350299 DEG SETTING RCOR(5) = 1.28504195 ANG SETTING TOCCR(5) = 120.98185382 DEG SETTING RCHL(5) = 1.09160484 ANG SETTING THCOL(5) = 117.16182094 DEG SETTING RCHR(5) = 1.08949879 ANG SETTING THCOR(5) = 116.83704376 DEG SETTING RHXTUN(5) = 0.75369158 ANG SETTING DHXC(5) = 178.58622554 DEG SETTING E_OPT(6) = -266.84843843 AU SETTING IRC(6) = 0.07584387 AU SETTING RCH(6) = 1.07763558 ANG SETTING RCCL(6) = 1.40675103 ANG SETTING THCCL(6) = 119.48568208 DEG SETTING RCCR(6) = 1.38725457 ANG SETTING THCCR(6) = 123.69211078 DEG SETTING RCOL(6) = 1.26679256 ANG SETTING TOCCL(6) = 122.79083841 DEG SETTING RCOR(6) = 1.28707239 ANG SETTING TOCCR(6) = 120.87589228 DEG SETTING RCHL(6) = 1.09189829 ANG SETTING THCOL(6) = 117.20650632 DEG SETTING RCHR(6) = 1.08921346 ANG SETTING THCOR(6) = 116.79028436 DEG SETTING RHXTUN(6) = 0.75333818 ANG SETTING DHXC(6) = 178.27267758 DEG SETTING E_OPT(7) = -266.84893857 AU SETTING IRC(7) = 0.09016285 AU SETTING RCH(7) = 1.07768201 ANG SETTING RCCL(7) = 1.40896484 ANG SETTING THCCL(7) = 119.00791089 DEG SETTING RCCR(7) = 1.38523430 ANG SETTING THCCR(7) = 123.90087779 DEG SETTING RCOL(7) = 1.26445941 ANG SETTING TOCCL(7) = 123.00300733 DEG SETTING RCOR(7) = 1.28928867 ANG SETTING TOCCR(7) = 120.80060798 DEG SETTING RCHL(7) = 1.09223468 ANG SETTING THCOL(7) = 117.25813064 DEG SETTING RCHR(7) = 1.08889026 ANG SETTING THCOR(7) = 116.73542215 DEG SETTING RHXTUN(7) = 0.75451309 ANG SETTING DHXC(7) = 177.95737205 DEG SETTING E_OPT(8) = -266.84942034 AU SETTING IRC(8) = 0.10443742 AU SETTING RCH(8) = 1.07774421 ANG SETTING RCCL(8) = 1.41133402 ANG SETTING THCCL(8) = 118.54013563 DEG SETTING RCCR(8) = 1.38304495 ANG SETTING THCCR(8) = 124.06700155 DEG SETTING RCOL(8) = 1.26193086 ANG SETTING TOCCL(8) = 123.20460550 DEG SETTING RCOR(8) = 1.29168692 ANG SETTING TOCCR(8) = 120.75262465 DEG SETTING RCHL(8) = 1.09261917 ANG SETTING THCOL(8) = 117.31811039 DEG SETTING RCHR(8) = 1.08852716 ANG SETTING THCOR(8) = 116.67091528 DEG SETTING RHXTUN(8) = 0.75527174 ANG SETTING DHXC(8) = 177.64535148 DEG SETTING E_OPT(9) = -266.84986487 AU SETTING IRC(9) = 0.11867072 AU SETTING RCH(9) = 1.07782572 ANG SETTING RCCL(9) = 1.41384800 ANG SETTING THCCL(9) = 118.09917602 DEG SETTING RCCR(9) = 1.38068707 ANG SETTING THCCR(9) = 124.18246533 DEG SETTING RCOL(9) = 1.25923877 ANG SETTING TOCCL(9) = 123.38844280 DEG SETTING RCOR(9) = 1.29425249 ANG SETTING TOCCR(9) = 120.73614794 DEG SETTING RCHL(9) = 1.09305686 ANG SETTING THCOL(9) = 117.38797917 DEG SETTING RCHR(9) = 1.08812303 ANG SETTING THCOR(9) = 116.59476305 DEG SETTING RHXTUN(9) = 0.75634104 ANG SETTING DHXC(9) = 177.33958394 DEG SETTING E_OPT(10) = -266.85026250 AU SETTING IRC(10) = 0.13282827 AU SETTING RCH(10) = 1.07792782 ANG SETTING RCCL(10) = 1.41647919 ANG SETTING THCCL(10) = 117.69659884 DEG SETTING RCCR(10) = 1.37817260 ANG SETTING THCCR(10) = 124.25894610 DEG SETTING RCOL(10) = 1.25645120 ANG SETTING TOCCL(10) = 123.54974039 DEG SETTING RCOR(10) = 1.29694643 ANG SETTING TOCCR(10) = 120.74439212 DEG SETTING RCHL(10) = 1.09354699 ANG SETTING THCOL(10) = 117.46884981 DEG SETTING RCHR(10) = 1.08768286 ANG SETTING THCOR(10) = 116.50554598 DEG SETTING RHXTUN(10) = 0.75768516 ANG SETTING DHXC(10) = 177.03685172 DEG SETTING I = 10.00000000 SETTING RCCLT = 1.41647919 ANG SETTING RCHLT = 1.09354699 ANG SETTING RCOLT = 1.25645120 ANG SETTING THCOLT = 117.46884981 DEG SETTING THCCLT = 117.69659884 DEG SETTING TOCCLT = 123.54974039 DEG SETTING RCCRT = 1.37817260 ANG SETTING RCHRT = 1.08768286 ANG SETTING RCORT = 1.29694643 ANG SETTING THCORT = 116.50554598 DEG SETTING THCCRT = 124.25894610 DEG SETTING TOCCRT = 120.74439212 DEG SETTING RCHT = 1.07792782 ANG SETTING RHXTUNT = 0.75768516 ANG SETTING DHXCT = 177.03685172 DEG Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVTZ-F12 selected for orbital group 1 Library entry C P cc-pVTZ-F12 selected for orbital group 1 Library entry C D cc-pVTZ-F12 selected for orbital group 1 Library entry C F cc-pVTZ-F12 selected for orbital group 1 Library entry H S cc-pVTZ-F12 selected for orbital group 2 Library entry H P cc-pVTZ-F12 selected for orbital group 2 Library entry H D cc-pVTZ-F12 selected for orbital group 2 Library entry O S cc-pVTZ-F12 selected for orbital group 4 Library entry O P cc-pVTZ-F12 selected for orbital group 4 Library entry O D cc-pVTZ-F12 selected for orbital group 4 Library entry O F cc-pVTZ-F12 selected for orbital group 4 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 41 of record 700 Orientation using atomic masses Molecule type: Asymmetric top Symmetry elements: Y Rotational constants: 5.5020530 3.5322560 9.8663261 GHz Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C1 6.00 2.168357216 0.000000000 -0.075826690 2 H2 1.00 4.203364336 0.000000000 0.013993353 3 C3 6.00 0.820931849 0.000000000 2.237066926 4 C4 6.00 0.798609662 0.000000000 -2.290895167 5 O5 8.00 -1.549417705 0.000000000 2.374815160 6 O6 8.00 -1.651900036 0.000000000 -2.248664521 7 H7 1.00 1.878907728 0.000000000 4.012208372 8 H8 1.00 1.684082566 0.000000000 -4.145807647 9 H12 1.00 -2.088723576 0.000000000 -0.337811341 Bond lengths in Bohr (Angstrom) 1-2 2.036988369 1-3 2.676757740 1-4 2.604368776 3-5 2.374348665 3-7 2.066504323 (1.077927820) (1.416479190) (1.378172600) (1.256451200) (1.093546990) 4-6 2.450873560 4-8 2.055422723 6-9 1.960146597 (1.296946430) (1.087682860) (1.037264905) Bond angles 1-3-5 123.54974039 1-3-7 118.98140980 1-4-6 120.74439212 1-4-8 122.75006190 2-1-3 117.69659884 2-1-4 124.25894610 3-1-4 118.04445506 4-6-9 103.86393275 5-3-7 117.46884981 6-4-8 116.50554598 NUCLEAR CHARGE: 38 NUMBER OF PRIMITIVE AOS: 444 NUMBER OF SYMMETRY AOS: 395 NUMBER OF CONTRACTIONS: 337 ( 227A' + 110A" ) NUMBER OF CORE ORBITALS: 5 ( 5A' + 0A" ) NUMBER OF VALENCE ORBITALS: 24 ( 19A' + 5A" ) NUCLEAR REPULSION ENERGY 167.30092648 Eigenvalues of metric 1 0.419E-04 0.758E-04 0.840E-04 0.909E-04 0.102E-03 0.110E-03 0.131E-03 0.135E-03 2 0.461E-03 0.506E-03 0.544E-03 0.686E-03 0.688E-03 0.175E-02 0.234E-02 0.552E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3828.089 MB (compressed) written to integral file ( 52.1%) Node minimum: 434.110 MB, node maximum: 524.026 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 103414430. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 31997334 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 919382790. AND WROTE 98240967. INTEGRALS IN 283 RECORDS. CPU TIME: 73.45 SEC, REAL TIME: 84.49 SEC SORT2 READ 786705259. AND WROTE 827442516. INTEGRALS IN 13752 RECORDS. CPU TIME: 21.04 SEC, REAL TIME: 56.83 SEC Node minimum: 103410433. Node maximum: 103496063. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 4.71 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 3.93 500 610 700 1000 2100 7360 7350 5300 5600 5500 VAR BASINP GEOM BASIS RHF F12ABS EF12 HESS GINFO HINFO PROGRAMS * TOTAL INT RESTART CPU TIMES * 113.85 113.63 0.08 REAL TIME * 171.95 SEC DISK USED * 13.27 GB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 19+ 19- 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) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -265.73256008 522.551542 1.280075 0.000000 -0.183275 0 2 0.000D+00 0.117D-02 -265.74362170 522.497473 1.272549 0.000000 -0.205194 1 3 0.247D-02 0.288D-03 -265.74499249 522.536734 1.285853 0.000000 -0.218236 2 4 0.502D-03 0.107D-03 -265.74523988 522.501201 1.275387 0.000000 -0.249712 3 5 0.189D-03 0.665D-04 -265.74533370 522.518128 1.280294 0.000000 -0.259703 4 6 0.121D-03 0.270D-04 -265.74536848 522.511558 1.279259 0.000000 -0.275102 5 7 0.998D-04 0.100D-04 -265.74537240 522.513998 1.279604 0.000000 -0.281295 6 8 0.419D-04 0.254D-05 -265.74537254 522.513821 1.279858 0.000000 -0.281927 7 9 0.755D-05 0.102D-05 -265.74537255 522.513443 1.279765 0.000000 -0.282188 8 10 0.260D-05 0.323D-06 -265.74537255 522.513770 1.279852 0.000000 -0.282218 9 11 0.638D-06 0.216D-06 -265.74537255 522.513674 1.279830 0.000000 -0.282211 0 Final occupancy: 16 3 !RHF STATE 1.1 Energy -265.745372550858 Nuclear energy 167.30092648 One-electron energy -694.30313587 Two-electron energy 261.25683684 Virial quotient -1.00108852 !RHF STATE 1.1 Dipole moment 1.27982953 0.00000000 -0.28221143 Dipole moment /Debye 3.25278913 0.00000000 -0.71726293 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.597629 -20.558284 -11.353773 -11.344793 -11.229189 -1.445689 -1.380910 -1.068325 -0.903281 -0.834999 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 -0.723005 -0.671719 -0.648016 -0.626524 -0.559653 -0.438054 0.041669 0.047640 1.2 2.2 3.2 4.2 5.2 -0.607984 -0.538466 -0.364438 0.059273 0.072260 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 4.76 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 3.93 500 610 700 1000 2100 7360 7350 5300 5600 5500 VAR BASINP GEOM BASIS RHF F12ABS EF12 HESS GINFO HINFO PROGRAMS * TOTAL RHF INT RESTART CPU TIMES * 140.12 26.26 113.63 0.08 REAL TIME * 202.70 SEC DISK USED * 13.39 GB SF USED * 0.26 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 CCSD-F12 implementation by H.-J. Werner, 2007 Density fitting integral evaluation by F. R. Manby, 2003,2007 Basis set CC-PVTZ/JKFIT generated. Number of basis functions: 515 Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 539 Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions: 714 Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 5 ( 5 0 ) Number of closed-shell orbitals: 14 ( 11 3 ) Number of external orbitals: 318 ( 211 107 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) MP2-F12 correlation treatment (H.-J. Werner, 2006) -------------------------------------------------- Using MP2-F12 with ansatz 3C(FIX) Using projected zeroth-order Hamiltonian (+Z) FOCKRIB=T FOCKRIC=T FOCKRIP=T CABSP=T CABSA=T CABSK=T CABSF=T GBC=F EBC=F DMAT=T NOFIK=T NOPAO=1 SOLVE=0 USEPAO=0 EXCH_A= T EXCH_B= F EXCH_C= F EXCH_P= F Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6 Geminal optimization for beta= 1.0000 Weight function: m=0, omega= 1.4646 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 2 iterations. Final gradient= 8.00D-16, Step= 4.26D-06, Delta= 1.28D-09 Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328 Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224 Symmetry turned off. Reference energy: -265.745372550870 All pairs explicitly correlated. Number of r12-pairs: 105 AO(A)-basis ORBITAL loaded. Number of functions: 337 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 539 DF-basis CC-PVTZ/JKFIT loaded. Number of functions: 515 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD= 1.00D-10 THRSW= 1.00D-07 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for Fock operators 28.23 sec Using frozen CA basis dimensions: nDel= 0 nDelAux= -1 Construction of ABS: Smallest eigenvalue of S 7.11E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 3.26E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 7.11E-05 (threshold= 7.11E-05, 0 functions deleted, 539 kept) Construction of CABS: Smallest eigenvalue of S 4.49E-07 (threshold= 1.00E-08) Ratio eigmin/eigmax 4.49E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 4.49E-07 (threshold= 4.49E-07, 0 functions deleted, 539 kept) CPU time for CABS singles 21.68 sec CABS-singles contribution of -0.00230469 patched into reference energy. New reference energy -265.74767724 AO(A)-basis ORBITAL loaded. Number of functions: 337 RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 539 DF-basis AUG-CC-PVTZ/MP2FIT loaded. Number of functions: 714 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD= 1.00D-10 THRSW= 1.00D-07 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for 3-index integral evaluation 26.44 sec CPU time for first half transformation 1.42 sec ( 2683.2 MFLOP/sec) CPU time for second half transformation 0.35 sec ( 312.0 MFLOP/sec) CPU time for sorting 3.36 sec CPU time for fitting 0.81 sec ( 2348.8 MFLOP/sec) CPU time for tilde quantities 2.13 sec ( 1197.7 MFLOP/sec) CPU time for assembly 12.99 sec ( 2699.7 MFLOP/sec) CPU time for tranop_f12 12.94 sec ( 3555.0 MFLOP/sec) CPU time for f12 integrals (total) 85.41 sec F12-matrices built in 8 passes. F12-matrices built in 8 passes. F12-matrices built in 8 passes. F12-matrices built in 8 passes. FC-matrix built in 8 passes. CPU time for f12 matrices (total) 12.41 sec Diagonal F12 approximation with fixed coefficients: TSING= 0.500, TTRIP= 0.250 (scaled by -1/beta) DF-MP2-F12 energy corrections: ------------------------------ Approx. Singlet Triplet Total DF-MP2-F12/3*C(DX,FIX) -0.079179498845 -0.009329084332 -0.088508583177 DF-MP2-F12/3*C(FIX) -0.074686043380 -0.008703962849 -0.083390006229 DF-MP2-F12/3C(FIX) -0.074619258083 -0.009015376255 -0.083634634338 DF-MP2-F12 correlation energies: -------------------------------- Approx. Singlet Triplet Ecorr Total Energy DF-MP2 -0.615520653077 -0.376272709269 -0.991793362346 -266.739470602214 DF-MP2-F12/3*C(DX,FIX) -0.694700151923 -0.385601793600 -1.080301945523 -266.827979185390 DF-MP2-F12/3*C(FIX) -0.690206696457 -0.384976672118 -1.075183368575 -266.822860608443 DF-MP2-F12/3C(FIX) -0.690139911160 -0.385288085524 -1.075427996684 -266.823105236552 SCS-DF-MP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL= 0.33333): ---------------------------------------------------------------------------- SCS-DF-MP2 -0.972750025015 -266.720427264883 SCS-DF-MP2-F12/3*C(DX,FIX) -1.073570187214 -266.821247427082 SCS-DF-MP2-F12/3*C(FIX) -1.067789076177 -266.815466316045 SCS-DF-MP2-F12/3C(FIX) -1.067902702163 -266.815579942030 Symmetry restored. Symmetry transformation completed. Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 2642 Number of doubly external CSFs: 5130358 Total number of CSFs: 5133001 Pair and operator lists are different Length of J-op integral file: 1.29 GB Length of K-op integral file: 1.45 GB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by155552668 words to 283.8 Mword NPASS IN TRSOR3 2 Integral transformation finished. Total CPU: 298.80 sec, npass= 1 Memory used: 82.01 MW Reference energy: -265.74767724 Adding F12 terms to K(Cij), methodcc=6, factor=1.0 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.26432057 -0.98651566 -266.73419290 0.00538108 0.03537158 0.84D-02 0.57D-02 1 1 516.83 2 1.28388838 -0.98526539 -266.73294263 0.00125027 -0.02303067 0.20D-03 0.80D-03 2 2 618.24 3 1.29273234 -0.98585371 -266.73353095 -0.00058831 -0.00335794 0.30D-03 0.54D-04 3 3 719.76 4 1.29809943 -0.98579533 -266.73347257 0.00005838 -0.00207146 0.42D-04 0.14D-04 4 4 821.84 5 1.30111023 -0.98580438 -266.73348162 -0.00000905 -0.00063593 0.11D-04 0.18D-05 5 5 923.60 6 1.30233570 -0.98575943 -266.73343667 0.00004495 -0.00008957 0.86D-06 0.40D-06 6 6 1025.71 7 1.30266405 -0.98574494 -266.73342218 0.00001449 -0.00002586 0.18D-06 0.56D-07 6 1 1128.45 8 1.30270775 -0.98574589 -266.73342313 -0.00000094 0.00000315 0.38D-07 0.12D-07 6 3 1231.21 9 1.30275207 -0.98574262 -266.73341986 0.00000326 -0.00001171 0.91D-08 0.20D-08 6 2 1333.53 10 1.30275499 -0.98574293 -266.73342017 -0.00000031 0.00000035 0.29D-08 0.62D-09 6 4 1435.98 11 1.30275653 -0.98574311 -266.73342035 -0.00000018 0.00000019 0.82D-09 0.19D-09 6 5 1538.35 12 1.30275340 -0.98574339 -266.73342063 -0.00000028 0.00000095 0.15D-09 0.53D-10 6 1 1640.82 13 1.30275306 -0.98574348 -266.73342072 -0.00000009 0.00000037 0.16D-10 0.78D-11 6 6 1742.90 14 1.30275288 -0.98574345 -266.73342069 0.00000003 -0.00000010 0.34D-11 0.16D-11 6 2 1845.79 15 1.30275303 -0.98574345 -266.73342069 0.00000000 -0.00000003 0.39D-12 0.29D-12 6 3 1948.55 16 1.30275305 -0.98574344 -266.73342068 0.00000001 -0.00000003 0.73D-13 0.39D-13 6 1 2050.74 Norm of t1 vector: 0.13806819 S-energy: 0.00000048 T1 diagnostic: 0.01845014 D1 diagnostic: 0.07307945 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 13 2 1 -0.05421522 Adding energy correction from Wij-K(Fij), methodcc=6 factor=1.0 F12b singlet correction 0.013617243080 F12b triplet correction 0.001048026430 F12b total correction 0.014665269510 CPU time for triples: 2032.89 sec for i = 1 - 13 / 14 (~ 81.0 % done) CPU time for triples: 510.27 sec for i = 14 - 14 / 14 ( 100.0 % done) Total CPU time for triples: 2543.66 sec RESULTS ======= Reference energy -265.745372550870 F12 singles correction -0.002304688998 F12 singles corrections added to reference energy New reference energy -265.747677239868 F12b singlet correction -0.060401462859 F12b triplet correction -0.007630120151 F12b total correction -0.068031583010 F12b corrections for ansatz F12/3C(FIX) added to CCSD energy CCSD-F12b singlet pair energy -0.711797917864 CCSD-F12b triplet pair energy -0.341977585683 CCSD-F12b correlation energy -1.053775024658 Triples (T) contribution -0.048810207392 Total correlation energy -1.102585232050 CCSD-F12b total energy -266.801452264526 CCSD[T]-F12b energy -266.852943141286 CCSD-T-F12b energy -266.849416345160 !CCSD(T)-F12b total energy -266.850262471918 Program statistics: Available memory in ccsd: 127998387 Min. memory needed in ccsd: 12893024 Max. memory used in ccsd: 17563958 Max. memory used in cckext: 18713946 (17 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1002.68 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 960(1) 1380 T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS JKOP 2 10 3.93 500 610 700 1000 2100 7360 7350 5300 5600 5500 VAR BASINP GEOM BASIS RHF F12ABS EF12 HESS GINFO HINFO PROGRAMS * TOTAL CCSD(T) RHF INT RESTART CPU TIMES * 4819.11 4678.98 26.26 113.63 0.08 REAL TIME * 5323.02 SEC DISK USED * 14.92 GB SF USED * 4.48 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner *** Long output written to logfile /users/nesbitt/djn/molpro/malonaldehyde/newgeom_vnz12/vtzf12_irc_full_restart/mal_vtzf12_irc_full_restart.log *** Geometry optimization using default procedure for command CCSD(T)-F12B Inactive variables: RXCT Active variables: RCHT RCCLT THCCLT RCCRT THCCRT RCOLT TOCCLT RCORT TOCCRT RCHLT THCOLT RCHRT THCORT RHXTUNT DHXCT Geometry written to block 1 of record 700 Optimized active variables along the reaction path will be saved in file mal_vtzf12_irc_full_restart.act Numerically approximating hessian using central energy differences Task list generated. Total number of displacements: 240