N2 and O2
This commit is contained in:
parent
12a2384d5c
commit
0dbdc032c1
File diff suppressed because it is too large
Load Diff
@ -0,0 +1,24 @@
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Error: segmentation violation
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rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
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rdx 000000000000f789, rsp 00007fff6607cac8, rbp 00007fff6607caf0
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rsi 000000000000000b, rdi 000000000000f789, r8 00007f1151055740
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r9 0000000000000000, r10 00007fff6607c520, r11 0000000000000202
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r12 00007fff6607cff0, r13 000000000238f520, r14 00000000013c5630
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r15 00007ef8505bb7a0
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--- traceback not available
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Error: segmentation violation
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rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
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rdx 000000000000f888, rsp 00007ffe81364328, rbp 00007ffe81364350
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rsi 000000000000000b, rdi 000000000000f888, r8 00007f8688265740
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r9 0000000000000000, r10 00007ffe81363da0, r11 0000000000000206
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r12 00007ffe81364850, r13 000000000238f520, r14 00000000013c5630
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r15 00007f6d8867ce08
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--- traceback not available
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Error: segmentation violation
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rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
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rdx 000000000000fbf3, rsp 00007ffe0897e008, rbp 00007ffe0897e030
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rsi 000000000000000b, rdi 000000000000fbf3, r8 00007fb71d4c2740
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r9 0000000000000000, r10 00007ffe0897da60, r11 0000000000000202
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r12 00007ffe0897e530, r13 000000000238f520, r14 00000000013c5630
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r15 00007f9e1dc0f8d8
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--- traceback not available
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@ -641,3 +641,103 @@
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Petite list used in FoFCou.
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CCSD(T)
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=======
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Iterations= 50 Convergence= 0.100D-06
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Iteration Nr. 1
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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MP4(R+Q)= 0.15077501D-01
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Maximum subspace dimension= 5
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Norm of the A-vectors is 9.1400594D-02 conv= 1.00D-05.
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RLE energy= -0.3255105721
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E3= -0.42306850D-02 EROMP3= -0.77196135176D+02
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E4(SDQ)= -0.14455240D-02 ROMP4(SDQ)= -0.77197580700D+02
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VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
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DE(Corr)= -0.32517138 E(Corr)= -77.181057675
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NORM(A)= 0.10534135D+01
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Iteration Nr. 2
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 3.2150156D-01 conv= 1.00D-05.
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RLE energy= -0.3269391236
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DE(Corr)= -0.32954529 E(CORR)= -77.185431583 Delta=-4.37D-03
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NORM(A)= 0.10543428D+01
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Iteration Nr. 3
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 2.3404114D-01 conv= 1.00D-05.
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RLE energy= -0.3362156078
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DE(Corr)= -0.33308052 E(CORR)= -77.188966815 Delta=-3.54D-03
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NORM(A)= 0.10596150D+01
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Iteration Nr. 4
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 1.1717446D-01 conv= 1.00D-05.
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RLE energy= -0.3409714982
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DE(Corr)= -0.33726604 E(CORR)= -77.193152335 Delta=-4.19D-03
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NORM(A)= 0.10644814D+01
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Iteration Nr. 5
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 1.7955860D-02 conv= 1.00D-05.
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RLE energy= -0.3419823246
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DE(Corr)= -0.34125473 E(CORR)= -77.197141020 Delta=-3.99D-03
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NORM(A)= 0.10657137D+01
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Iteration Nr. 6
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 5.3547757D-03 conv= 1.00D-05.
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RLE energy= -0.3417709594
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DE(Corr)= -0.34191084 E(CORR)= -77.197797133 Delta=-6.56D-04
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NORM(A)= 0.10655492D+01
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Iteration Nr. 7
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 8.6346124D-04 conv= 1.00D-05.
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RLE energy= -0.3417572840
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DE(Corr)= -0.34176018 E(CORR)= -77.197646472 Delta= 1.51D-04
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NORM(A)= 0.10655444D+01
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Iteration Nr. 8
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 2.6457734D-04 conv= 1.00D-05.
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RLE energy= -0.3417623259
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DE(Corr)= -0.34176426 E(CORR)= -77.197650555 Delta=-4.08D-06
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NORM(A)= 0.10655446D+01
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Iteration Nr. 9
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 6.8019202D-05 conv= 1.00D-05.
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RLE energy= -0.3417617527
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DE(Corr)= -0.34176126 E(CORR)= -77.197647558 Delta= 3.00D-06
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NORM(A)= 0.10655444D+01
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Iteration Nr. 10
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 1.8081159D-05 conv= 1.00D-05.
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RLE energy= -0.3417618121
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DE(Corr)= -0.34176178 E(CORR)= -77.197648069 Delta=-5.11D-07
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NORM(A)= 0.10655443D+01
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Iteration Nr. 11
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 70
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NAB= 25 NAA= 10 NBB= 10.
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Norm of the A-vectors is 6.1983569D-06 conv= 1.00D-05.
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RLE energy= -0.3417617688
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DE(Corr)= -0.34176174 E(CORR)= -77.197648035 Delta= 3.47D-08
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NORM(A)= 0.10655443D+01
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CI/CC converged in 11 iterations to DelEn= 3.47D-08 Conv= 1.00D-07 ErrA1= 6.20D-06 Conv= 1.00D-05
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Largest amplitude= 5.48D-02
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4789
G09/O2/O_v5z.out
4789
G09/O2/O_v5z.out
File diff suppressed because it is too large
Load Diff
794
G09/O2/O_vdz.out
Normal file
794
G09/O2/O_vdz.out
Normal file
@ -0,0 +1,794 @@
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Entering Gaussian System, Link 0=g09
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Input=O_vdz.inp
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Output=O_vdz.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25414.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25415.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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|
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|
This is part of the Gaussian(R) 09 program. It is based on
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|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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|
University), and the Gaussian 82(TM) system (copyright 1983,
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||||||
|
Carnegie Mellon University). Gaussian is a federally registered
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||||||
|
trademark of Gaussian, Inc.
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|
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||||||
|
This software contains proprietary and confidential information,
|
||||||
|
including trade secrets, belonging to Gaussian, Inc.
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||||||
|
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||||||
|
This software is provided under written license and may be
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||||||
|
used, copied, transmitted, or stored only in accord with that
|
||||||
|
written license.
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||||||
|
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||||||
|
The following legend is applicable only to US Government
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|
contracts under FAR:
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|
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||||||
|
RESTRICTED RIGHTS LEGEND
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|
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||||||
|
Use, reproduction and disclosure by the US Government is
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||||||
|
subject to restrictions as set forth in subparagraphs (a)
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||||||
|
and (c) of the Commercial Computer Software - Restricted
|
||||||
|
Rights clause in FAR 52.227-19.
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||||||
|
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||||||
|
Gaussian, Inc.
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||||||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------
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||||||
|
Warning -- This program may not be used in any manner that
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||||||
|
competes with the business of Gaussian, Inc. or will provide
|
||||||
|
assistance to any competitor of Gaussian, Inc. The licensee
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||||||
|
of this program is prohibited from giving any competitor of
|
||||||
|
Gaussian, Inc. access to this program. By using this program,
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||||||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||||||
|
business of creating and licensing software in the field of
|
||||||
|
computational chemistry and represents and warrants to the
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||||||
|
licensee that it is not a competitor of Gaussian, Inc. and that
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||||||
|
it will not use this program in any manner prohibited above.
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||||||
|
---------------------------------------------------------------
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|
Cite this work as:
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|
Gaussian 09, Revision D.01,
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|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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||||||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||||||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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||||||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||||||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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||||||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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||||||
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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||||||
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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||||||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||||||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||||||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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||||||
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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1-Apr-2019
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******************************************
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|
-------------------------------------
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|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
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|
-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 13:41:00 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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|
--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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O
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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|
in nuclear magnetons)
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Atom 1
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IAtWgt= 16
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AtmWgt= 15.9949146
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 8.0000000
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Leave Link 101 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry O(3)
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Framework group OH[O(O)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 13:41:00 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 2 primitive shells out of 22 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3023000000D+00 0.1000000000D+01
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Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.2753000000D+00 0.1000000000D+01
|
||||||
|
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
||||||
|
0.1185000000D+01 0.1000000000D+01
|
||||||
|
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
|
||||||
|
There are 5 symmetry adapted basis functions of AG symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||||||
|
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||||||
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B1U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B2U symmetry.
|
||||||
|
There are 2 symmetry adapted basis functions of B3U symmetry.
|
||||||
|
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
|
||||||
|
5 alpha electrons 3 beta electrons
|
||||||
|
nuclear repulsion energy 0.0000000000 Hartrees.
|
||||||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||||||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||||||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||||||
|
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||||||
|
Integral buffers will be 131072 words long.
|
||||||
|
Raffenetti 2 integral format.
|
||||||
|
Two-electron integral symmetry is turned on.
|
||||||
|
Leave Link 301 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||||||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||||||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||||||
|
One-electron integrals computed using PRISM.
|
||||||
|
NBasis= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2
|
||||||
|
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
|
||||||
|
Leave Link 302 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||||||
|
DipDrv: MaxL=1.
|
||||||
|
Leave Link 303 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.0
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||||||
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||||||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
Harris En= -74.5907787606431
|
||||||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||||||
|
Initial guess orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
|
||||||
|
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
|
||||||
|
(T2G)
|
||||||
|
Leave Link 401 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||||||
|
Restricted open shell SCF:
|
||||||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||||||
|
Integral symmetry usage will be decided dynamically.
|
||||||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
|
||||||
|
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
|
||||||
|
LenX= 33530566 LenY= 33529684
|
||||||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||||||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||||||
|
Requested convergence on energy=1.00D-06.
|
||||||
|
No special actions if energy rises.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
|
||||||
|
Cycle 1 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7829191244388
|
||||||
|
DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
|
||||||
|
NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
|
||||||
|
ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
|
||||||
|
Coeff-Com: 0.100D+01
|
||||||
|
Coeff-En: 0.100D+01
|
||||||
|
Coeff: 0.100D+01
|
||||||
|
Gap= 1.302 Goal= None Shift= 0.000
|
||||||
|
GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||||||
|
RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
|
||||||
|
|
||||||
|
Cycle 2 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
|
||||||
|
DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
|
||||||
|
NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
|
||||||
|
ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
|
||||||
|
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
|
||||||
|
Coeff-Com: 0.831D-01 0.917D+00
|
||||||
|
Coeff-En: 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.755D-01 0.925D+00
|
||||||
|
Gap= 1.294 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
|
||||||
|
|
||||||
|
Cycle 3 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
|
||||||
|
NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
|
||||||
|
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
|
||||||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
|
||||||
|
Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: -0.186D-01 0.212D+00 0.806D+00
|
||||||
|
Gap= 1.296 Goal= None Shift= 0.000
|
||||||
|
RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
|
||||||
|
|
||||||
|
Cycle 4 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
|
||||||
|
DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
|
||||||
|
NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
|
||||||
|
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
|
||||||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
|
||||||
|
Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
|
||||||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||||||
|
Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
|
||||||
|
|
||||||
|
Cycle 5 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
|
||||||
|
DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
|
||||||
|
NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
|
||||||
|
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||||
|
Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
|
||||||
|
|
||||||
|
Cycle 6 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
|
||||||
|
NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
|
||||||
|
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||||
|
Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
|
||||||
|
|
||||||
|
Cycle 7 Pass 1 IDiag 1:
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
|
||||||
|
DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
|
||||||
|
NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
|
||||||
|
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13
|
||||||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||||||
|
Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||||
|
Coeff-Com: 0.105D+01
|
||||||
|
Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
|
||||||
|
Coeff: 0.105D+01
|
||||||
|
Gap= 1.295 Goal= None Shift= 0.000
|
||||||
|
RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09
|
||||||
|
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles
|
||||||
|
NFock= 7 Conv=0.26D-08 -V/T= 1.9999
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
<L.S>= 0.000000000000E+00
|
||||||
|
KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01
|
||||||
|
Annihilation of the first spin contaminant:
|
||||||
|
S**2 before annihilation 2.0000, after 2.0000
|
||||||
|
Leave Link 502 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||||||
|
Windowed orbitals will be sorted by symmetry type.
|
||||||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||||||
|
Density has only Abelian symmetry.
|
||||||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
||||||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||||||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||||||
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||||||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||||||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||||||
|
Largest valence mixing into a core orbital is 4.69D-05
|
||||||
|
Largest core mixing into a valence orbital is 1.27D-05
|
||||||
|
Largest valence mixing into a core orbital is 8.95D-05
|
||||||
|
Largest core mixing into a valence orbital is 5.53D-05
|
||||||
|
Range of M.O.s used for correlation: 2 14
|
||||||
|
NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||||||
|
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
|
||||||
|
Singles contribution to E2= -0.3350905517D-02
|
||||||
|
Leave Link 801 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||||||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||||||
|
Semi-Direct transformation.
|
||||||
|
ModeAB= 2 MOrb= 4 LenV= 33387710
|
||||||
|
LASXX= 405 LTotXX= 405 LenRXX= 405
|
||||||
|
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
|
||||||
|
NonZer= 7332 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 727541
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
ModeAB= 2 MOrb= 2 LenV= 33387710
|
||||||
|
LASXX= 233 LTotXX= 233 LenRXX= 3120
|
||||||
|
LTotAB= 165 MaxLAS= 3120 LenRXY= 165
|
||||||
|
NonZer= 3666 LenScr= 720896 LnRSAI= 0
|
||||||
|
LnScr1= 0 LExtra= 0 Total= 724181
|
||||||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||||||
|
DoSDTr: NPSUse= 1
|
||||||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||||||
|
(rs|ai) integrals will be sorted in core.
|
||||||
|
Complete sort for first half transformation.
|
||||||
|
First half transformation complete.
|
||||||
|
Complete sort for second half transformation.
|
||||||
|
Second half transformation complete.
|
||||||
|
Spin components of T(2) and E(2):
|
||||||
|
alpha-alpha T2 = 0.4936090541D-02 E2= -0.2302590206D-01
|
||||||
|
alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01
|
||||||
|
beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02
|
||||||
|
ANorm= 0.1011527158D+01
|
||||||
|
E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02
|
||||||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||||||
|
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02
|
||||||
|
Leave Link 804 at Mon Apr 1 13:41:02 2019, MaxMem= 33554432 cpu: 0.1
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||||||
|
CIDS: MDV= 33554432.
|
||||||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||||||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||||||
|
Using original routines for 1st iteration, S=T.
|
||||||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||||||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
|
||||||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||||||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||||||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||||||
|
NMat0= 1 NMatS0= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||||||
|
Petite list used in FoFCou.
|
||||||
|
CCSD(T)
|
||||||
|
=======
|
||||||
|
Iterations= 50 Convergence= 0.100D-06
|
||||||
|
Iteration Nr. 1
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
MP4(R+Q)= 0.14467316D-01
|
||||||
|
Maximum subspace dimension= 5
|
||||||
|
Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1055707621
|
||||||
|
E3= -0.13421150D-01 EROMP3= -0.74907527247D+02
|
||||||
|
E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02
|
||||||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||||||
|
DE(Corr)= -0.10555993 E(Corr)= -74.893073010
|
||||||
|
NORM(A)= 0.10112883D+01
|
||||||
|
Iteration Nr. 2
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1064737714
|
||||||
|
DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02
|
||||||
|
NORM(A)= 0.10114857D+01
|
||||||
|
Iteration Nr. 3
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1148352287
|
||||||
|
DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04
|
||||||
|
NORM(A)= 0.10135000D+01
|
||||||
|
Iteration Nr. 4
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1219776253
|
||||||
|
DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03
|
||||||
|
NORM(A)= 0.10154811D+01
|
||||||
|
Iteration Nr. 5
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1220010065
|
||||||
|
DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03
|
||||||
|
NORM(A)= 0.10154960D+01
|
||||||
|
Iteration Nr. 6
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216067080
|
||||||
|
DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06
|
||||||
|
NORM(A)= 0.10153816D+01
|
||||||
|
Iteration Nr. 7
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216054968
|
||||||
|
DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
Iteration Nr. 8
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216055297
|
||||||
|
DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
Iteration Nr. 9
|
||||||
|
**********************
|
||||||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||||||
|
NAB= 8 NAA= 6 NBB= 1.
|
||||||
|
Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05.
|
||||||
|
RLE energy= -0.1216055466
|
||||||
|
DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08
|
||||||
|
NORM(A)= 0.10153811D+01
|
||||||
|
CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05
|
||||||
|
Largest amplitude= 5.43D-02
|
||||||
|
Time for triples= 1.91 seconds.
|
||||||
|
T4(CCSD)= -0.78028988D-03
|
||||||
|
T5(CCSD)= 0.87887713D-05
|
||||||
|
CCSD(T)= -0.74909890120D+02
|
||||||
|
Discarding MO integrals.
|
||||||
|
Leave Link 913 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 4.6
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||||||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Population analysis using the SCF density.
|
||||||
|
|
||||||
|
**********************************************************************
|
||||||
|
|
||||||
|
Orbital symmetries:
|
||||||
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
||||||
|
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
|
||||||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||||||
|
Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||||
|
Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||||
|
Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||||
|
Molecular Orbital Coefficients:
|
||||||
|
1 2 3 4 5
|
||||||
|
(A1G)--O (A1G)--O O O O
|
||||||
|
Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
|
||||||
|
1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000
|
||||||
|
2 2S 0.01378 0.50848 0.00000 0.00000 0.00000
|
||||||
|
3 3S -0.00296 0.57285 0.00000 0.00000 0.00000
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289
|
||||||
|
5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145
|
||||||
|
8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000
|
||||||
|
10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
V V V (A1G)--V (EG)--V
|
||||||
|
Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
|
||||||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000
|
||||||
|
2 2S 0.00000 0.00000 0.00000 1.57311 0.00000
|
||||||
|
3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000
|
||||||
|
4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000
|
||||||
|
6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000
|
||||||
|
9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V
|
||||||
|
Eigenvalues -- 2.76919 2.83316 2.83316 2.85441
|
||||||
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00029
|
||||||
|
2 2S 0.00000 0.00000 0.00000 -0.00530
|
||||||
|
3 3S 0.00000 0.00000 0.00000 0.00677
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.50000
|
||||||
|
11 6D+1 1.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 1.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.86602
|
||||||
|
14 6D-2 0.00000 0.00000 1.00000 0.00000
|
||||||
|
Alpha Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 1.04748
|
||||||
|
2 2S -0.10301 0.25874
|
||||||
|
3 3S -0.13448 0.29124 0.32816
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.49405
|
||||||
|
7 5PX 0.00000 0.19487
|
||||||
|
8 5PY 0.00000 0.00000 0.22929
|
||||||
|
9 5PZ 0.31029 0.00000 0.00000 0.19487
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Beta Density Matrix:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 1.04748
|
||||||
|
2 2S -0.10301 0.25874
|
||||||
|
3 3S -0.13448 0.29124 0.32816
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.00000
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.00000
|
||||||
|
7 5PX 0.00000 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.22929
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Full Mulliken population analysis:
|
||||||
|
1 2 3 4 5
|
||||||
|
1 1 O 1S 2.09496
|
||||||
|
2 2S -0.04639 0.51747
|
||||||
|
3 3S -0.04944 0.46145 0.65632
|
||||||
|
4 4PX 0.00000 0.00000 0.00000 0.49405
|
||||||
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805
|
||||||
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000
|
||||||
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169
|
||||||
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
6 7 8 9 10
|
||||||
|
6 4PZ 0.49405
|
||||||
|
7 5PX 0.00000 0.19487
|
||||||
|
8 5PY 0.00000 0.00000 0.45858
|
||||||
|
9 5PZ 0.15554 0.00000 0.00000 0.19487
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 12 13 14
|
||||||
|
11 6D+1 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Gross orbital populations:
|
||||||
|
Total Alpha Beta Spin
|
||||||
|
1 1 O 1S 1.99913 0.99957 0.99957 0.00000
|
||||||
|
2 2S 0.93253 0.46627 0.46627 0.00000
|
||||||
|
3 3S 1.06833 0.53416 0.53416 0.00000
|
||||||
|
4 4PX 0.64959 0.64959 0.00000 0.64959
|
||||||
|
5 4PY 1.21973 0.60987 0.60987 0.00000
|
||||||
|
6 4PZ 0.64959 0.64959 0.00000 0.64959
|
||||||
|
7 5PX 0.35041 0.35041 0.00000 0.35041
|
||||||
|
8 5PY 0.78027 0.39013 0.39013 0.00000
|
||||||
|
9 5PZ 0.35041 0.35041 0.00000 0.35041
|
||||||
|
10 6D 0 0.00000 0.00000 0.00000 0.00000
|
||||||
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
||||||
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||||||
|
Condensed to atoms (all electrons):
|
||||||
|
1
|
||||||
|
1 O 8.000000
|
||||||
|
Atomic-Atomic Spin Densities.
|
||||||
|
1
|
||||||
|
1 O 2.000000
|
||||||
|
Mulliken charges and spin densities:
|
||||||
|
1 2
|
||||||
|
1 O 0.000000 2.000000
|
||||||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||||||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||||||
|
1 2
|
||||||
|
1 O 0.000000 2.000000
|
||||||
|
Electronic spatial extent (au): <R**2>= 10.8967
|
||||||
|
Charge= 0.0000 electrons
|
||||||
|
Dipole moment (field-independent basis, Debye):
|
||||||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||||||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= -4.5041 YY= -5.6483 ZZ= -4.5041
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||||||
|
XX= 0.3814 YY= -0.7628 ZZ= 0.3814
|
||||||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||||||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||||||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||||||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||||||
|
YYZ= 0.0000 XYZ= 0.0000
|
||||||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||||||
|
XXXX= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000
|
||||||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||||||
|
ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203
|
||||||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||||||
|
N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01
|
||||||
|
Symmetry AG KE= 6.464131927986D+01
|
||||||
|
Symmetry B1G KE= 1.081951124988D-37
|
||||||
|
Symmetry B2G KE=-9.950995787064D-54
|
||||||
|
Symmetry B3G KE= 1.081951124988D-37
|
||||||
|
Symmetry AU KE= 0.000000000000D+00
|
||||||
|
Symmetry B1U KE= 2.617188198384D+00
|
||||||
|
Symmetry B2U KE= 4.915907530271D+00
|
||||||
|
Symmetry B3U KE= 2.617188198384D+00
|
||||||
|
Orbital energies and kinetic energies (alpha):
|
||||||
|
1 2
|
||||||
|
1 (A1G)--O -20.701163 29.225175
|
||||||
|
2 (A1G)--O -1.397942 3.095484
|
||||||
|
3 O -0.690871 2.457954
|
||||||
|
4 O -0.690871 2.617188
|
||||||
|
5 O -0.597451 2.617188
|
||||||
|
6 V 1.067888 3.330893
|
||||||
|
7 V 1.067888 3.330893
|
||||||
|
8 V 1.130644 3.490127
|
||||||
|
9 (A1G)--V 1.328560 3.953355
|
||||||
|
10 (EG)--V 2.769190 4.147500
|
||||||
|
11 (T2G)--V 2.769190 4.147500
|
||||||
|
12 (T2G)--V 2.833163 4.147500
|
||||||
|
13 (T2G)--V 2.833163 4.147500
|
||||||
|
14 (EG)--V 2.854412 4.147474
|
||||||
|
Total kinetic energy from orbitals= 8.002597960367D+01
|
||||||
|
Isotropic Fermi Contact Couplings
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||||||
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||||||
|
--------------------------------------------------------
|
||||||
|
Center ---- Spin Dipole Couplings ----
|
||||||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 1.956213 -3.912426 1.956213
|
||||||
|
--------------------------------------------------------
|
||||||
|
XY XZ YZ
|
||||||
|
--------------------------------------------------------
|
||||||
|
1 Atom 0.000000 0.000000 0.000000
|
||||||
|
--------------------------------------------------------
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||||||
|
|
||||||
|
Baa -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000
|
||||||
|
1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000
|
||||||
|
Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000
|
||||||
|
|
||||||
|
|
||||||
|
---------------------------------------------------------------------------------
|
||||||
|
|
||||||
|
No NMR shielding tensors so no spin-rotation constants.
|
||||||
|
Leave Link 601 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 0.2
|
||||||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||||||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\01-Apr-2019\0
|
||||||
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
|
||||||
|
evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131
|
||||||
|
\PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90
|
||||||
|
98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@
|
||||||
|
|
||||||
|
|
||||||
|
When I told the people of Northern Ireland that I was
|
||||||
|
an atheist, a woman in the audience stood up and said,
|
||||||
|
"Yes, but is it the God of the Catholics or the God
|
||||||
|
of the Protestants in whom you don't believe?"
|
||||||
|
-- Quentin Crisp
|
||||||
|
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
|
||||||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||||||
|
Normal termination of Gaussian 09 at Mon Apr 1 13:41:42 2019.
|
||||||
2453
G09/O2/O_vqz.out
Normal file
2453
G09/O2/O_vqz.out
Normal file
File diff suppressed because it is too large
Load Diff
1249
G09/O2/O_vtz.out
Normal file
1249
G09/O2/O_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user