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qmcpack/tests/converter/test_HCNp/HCN+.out

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----- GAMESS execution script 'rungms' -----
This job is running on host sven
under operating system Linux at Wed Mar 2 00:11:04 CST 2016
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/md0 403987152 326614592 56851140 86% /mnt/stripe
GAMESS temporary binary files will be written to /mnt/stripe/mdewing/scr
GAMESS supplementary output files will be written to /mnt/stripe/mdewing/userscr
Copying input file HCN+.inp to your run's scratch directory...
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/home/mdewing/data/physics/gamess/gamess/gamess.00.x HCN+
******************************************************
* GAMESS VERSION = 5 DEC 2014 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Wed Mar 2 00:11:04 2016
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=ROHF COORD=UNIQUE UNITS=BOHR
INPUT CARD> MULT=2 RUNTYP=ENERGY ICHARG=1 ISPHER=1 $END
INPUT CARD> $BASIS GBASIS=CCD $END
INPUT CARD> $DATA
INPUT CARD>HCN+
INPUT CARD>C1
INPUT CARD>C 6.0 0.0000000000 0.0000000000 0.000
INPUT CARD>N 7.0 0.0000000000 0.0000000000 -2.158067079
INPUT CARD>H 1.0 0.0000000000 0.8 1.4
INPUT CARD> $END
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
HCN+
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0000000000 0.0000000000 0.0000000000
N 7.0 0.0000000000 0.0000000000 -2.1580670790
H 1.0 0.0000000000 0.8000000000 1.4000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 N 3 H
1 C 0.0000000 1.1420000 * 0.8532727 *
2 N 1.1420000 * 0.0000000 1.9298537 *
3 H 0.8532727 * 1.9298537 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 6665.0000000 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 P 18 9.4390000 0.056979251590
4 P 19 2.0020000 0.313207211501
4 P 20 0.5456000 0.760376741738
5 P 21 0.1517000 1.000000000000
6 D 22 0.5500000 1.000000000000
N
7 S 23 9046.0000000 0.000699617413
7 S 24 1357.0000000 0.005386054630
7 S 25 309.3000000 0.027391021189
7 S 26 87.7300000 0.103150591982
7 S 27 28.5600000 0.278570663317
7 S 28 10.2100000 0.448294849454
7 S 29 3.8380000 0.278085928395
7 S 30 0.7466000 0.015431561233
8 S 31 9046.0000000 -0.000304990096
8 S 32 1357.0000000 -0.002408026379
8 S 33 309.3000000 -0.011944448725
8 S 34 87.7300000 -0.048925992909
8 S 35 28.5600000 -0.134472724725
8 S 36 10.2100000 -0.315112577700
8 S 37 3.8380000 -0.242857832550
8 S 38 0.7466000 1.094382206854
9 S 39 0.2248000 1.000000000000
10 P 40 13.5500000 0.058905676772
10 P 41 2.9170000 0.320461106714
10 P 42 0.7973000 0.753042061792
11 P 43 0.2185000 1.000000000000
12 D 44 0.8170000 1.000000000000
H
13 S 45 13.0100000 0.033498726390
13 S 46 1.9620000 0.234800801174
13 S 47 0.4446000 0.813682957883
14 S 48 0.1220000 1.000000000000
15 P 49 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 15
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 35
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 13
CHARGE OF MOLECULE = 1
SPIN MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 7
NUMBER OF OCCUPIED ORBITALS (BETA ) = 6
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 25.1023435221
$CONTRL OPTIONS
---------------
SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 2 ICHARG= 1 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =BOHR
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 35 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 33
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 33
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 11793 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 35
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 33
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A 14=A 15=A 16=A
17=A
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
6 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A 14=A 15=A 16=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90516 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1867
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2713
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3757
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7134
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12131
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13698
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7065
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1361
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 77274
6 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71%
---------------------------
ROHF SCF CALCULATION
---------------------------
NUCLEAR ENERGY = 25.1023435221
MAXIT = 30 NPUNCH= 2 MULT= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
ROHF CANONICALIZATION PARAMETERS
C-C O-O V-V
ALPHA -0.5000 0.5000 1.5000
BETA 1.5000 0.5000 -0.5000
SOSCF WILL OPTIMIZE 188 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
MEMORY REQUIRED FOR UHF/ROHF ITERS= 42646 WORDS.
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 -92.0189417303 -92.0189417303 0.241480049 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 -92.3190995198 -0.3001577895 0.072053354 0.058664795
3 2 -92.3360842050 -0.0169846851 0.032002480 0.034800448
4 3 -92.3406115450 -0.0045273400 0.023409386 0.010551665
5 4 -92.3426769175 -0.0020653726 0.063891415 0.010017500
6 5 -92.3459774743 -0.0033005568 0.127022318 0.013387270
7 6 -92.3496383173 -0.0036608430 0.023491572 0.024669680
8 7 -92.3543607098 -0.0047223925 0.198978597 0.010642852
9 8 -92.3265057173 0.0278549925 0.172402453 0.078748529
10 9 -92.3466272649 -0.0201215476 0.034006002 0.044529124
11 10 -92.3576963709 -0.0110691060 0.040706884 0.012866632
12 11 -92.3605667150 -0.0028703441 0.019590390 0.011160544
13 12 -92.3612838022 -0.0007170872 0.013556214 0.007193893
14 13 -92.3616996454 -0.0004158432 0.008404972 0.002735053
15 14 -92.3617743742 -0.0000747288 0.007316844 0.002088679
16 15 -92.3618096170 -0.0000352427 0.002363137 0.001281391
17 16 -92.3618198142 -0.0000101973 0.000768291 0.000432130
18 17 -92.3618215530 -0.0000017388 0.000398917 0.000092227
19 18 -92.3618216818 -0.0000001288 0.000037323 0.000044486
20 19 -92.3618216933 -0.0000000115 0.000046813 0.000012757
21 20 -92.3618216950 -0.0000000017 0.000015534 0.000004208
22 21 -92.3618216953 -0.0000000002 0.000002410 0.000001684
23 22 -92.3618216953 -0.0000000000 0.000001156 0.000000241
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ROHF ENERGY IS -92.3618216953 AFTER 23 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.750
--------------------
------------
EIGENVECTORS
------------
1 2 3 4 5
-16.0301 -11.7244 -1.5729 -1.2342 -0.9370
A A A A A
1 C 1 S -0.000518 1.001937 -0.025047 -0.022287 0.008730
2 C 1 S -0.001410 0.003824 0.293998 0.257923 0.158815
3 C 1 S 0.001471 -0.004678 0.090256 0.124495 0.075862
4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
5 C 1 Y -0.000157 0.000022 -0.008328 0.134554 -0.089660
6 C 1 Z 0.001007 -0.000122 -0.225608 0.377444 -0.226982
7 C 1 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
8 C 1 Y -0.000529 -0.001105 0.000182 -0.008637 -0.017676
9 C 1 Z -0.002729 -0.003065 0.014747 0.018600 0.001343
10 C 1 XX 0.000928 -0.001172 -0.012530 -0.000645 0.000054
11 C 1 YY 0.000896 -0.001364 -0.017523 0.006780 0.002552
12 C 1 ZZ -0.001825 0.002535 0.030053 -0.006135 -0.002606
13 C 1 XY 0.000000 -0.000000 0.000000 -0.000000 -0.000000
14 C 1 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
15 C 1 YZ -0.000343 0.001041 -0.000565 0.010185 0.003986
16 N 2 S 1.001782 -0.001185 -0.009539 -0.000245 -0.010432
17 N 2 S 0.002056 -0.000583 0.368359 -0.141964 -0.295360
18 N 2 S -0.007238 -0.002917 0.275171 -0.107438 -0.438485
19 N 2 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
20 N 2 Y -0.000363 0.000134 -0.005134 0.025347 -0.062179
21 N 2 Z 0.003600 -0.000389 0.218215 -0.031760 0.511891
22 N 2 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
23 N 2 Y 0.000193 0.000633 -0.003650 0.020620 -0.035443
24 N 2 Z -0.001909 -0.001379 0.060203 0.017241 0.222873
25 N 2 XX -0.000447 -0.000088 -0.015104 0.000273 -0.016338
26 N 2 YY -0.000766 -0.000206 -0.017308 -0.001202 -0.018207
27 N 2 ZZ 0.001213 0.000293 0.032412 0.000929 0.034546
28 N 2 XY 0.000000 -0.000000 0.000000 -0.000000 -0.000000
29 N 2 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
30 N 2 YZ -0.000126 0.000394 -0.002147 0.006830 -0.009959
31 H 3 S 0.001489 -0.001533 0.073376 0.448641 -0.066411
32 H 3 S 0.001395 0.003894 -0.024212 0.053261 -0.042921
33 H 3 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
34 H 3 Y -0.000696 0.000540 -0.005285 -0.029638 -0.002499
35 H 3 Z -0.000061 -0.000256 -0.018430 -0.041096 0.000713
6 7 8 9 10
-0.8827 -0.6798 -0.3075 -0.1833 -0.0293
A A A A A
1 C 1 S -0.000000 -0.007511 -0.000145 0.000000 0.010489
2 C 1 S -0.000000 -0.063625 0.077572 0.000000 -0.148150
3 C 1 S -0.000000 -0.114419 0.362274 0.000000 -1.496960
4 C 1 X 0.433350 0.000000 0.000000 0.467382 0.000000
5 C 1 Y -0.000000 0.405386 -0.472844 0.000000 -0.079675
6 C 1 Z -0.000000 -0.139004 0.121519 0.000000 -0.164933
7 C 1 X 0.176981 0.000000 0.000000 0.651797 0.000000
8 C 1 Y -0.000000 0.158067 -0.489139 0.000000 -0.551138
9 C 1 Z -0.000000 -0.020824 0.069760 0.000000 -1.185022
10 C 1 XX -0.000000 0.004526 -0.004146 0.000000 -0.001042
11 C 1 YY -0.000000 -0.004092 0.008466 0.000000 -0.008597
12 C 1 ZZ -0.000000 -0.000434 -0.004320 0.000000 0.009638
13 C 1 XY -0.002242 0.000000 0.000000 -0.003749 0.000000
14 C 1 XZ -0.060531 0.000000 0.000000 0.048846 0.000000
15 C 1 YZ -0.000000 -0.067958 -0.046355 0.000000 -0.003333
16 N 2 S -0.000000 0.000337 -0.001433 0.000000 0.022370
17 N 2 S -0.000000 -0.008873 -0.030786 0.000000 0.010487
18 N 2 S -0.000000 -0.020843 -0.077148 0.000000 -0.695354
19 N 2 X 0.472340 0.000000 0.000000 -0.438512 0.000000
20 N 2 Y -0.000000 0.471724 0.466545 0.000000 0.017052
21 N 2 Z -0.000000 0.117532 -0.048645 0.000000 0.036608
22 N 2 X 0.253109 0.000000 0.000000 -0.581984 0.000000
23 N 2 Y -0.000000 0.246343 0.492535 0.000000 0.148985
24 N 2 Z -0.000000 0.051962 -0.074164 0.000000 -0.112001
25 N 2 XX -0.000000 -0.004027 0.006132 0.000000 0.004503
26 N 2 YY -0.000000 -0.007448 0.000224 0.000000 0.008439
27 N 2 ZZ -0.000000 0.011474 -0.006356 0.000000 -0.012943
28 N 2 XY -0.001205 0.000000 0.000000 0.002506 0.000000
29 N 2 XZ 0.047487 0.000000 0.000000 0.007608 0.000000
30 N 2 YZ -0.000000 0.048306 -0.002389 0.000000 -0.002917
31 H 3 S -0.000000 0.013368 -0.164993 0.000000 -0.055643
32 H 3 S -0.000000 -0.019470 -0.063822 0.000000 2.843277
33 H 3 X 0.023997 0.000000 0.000000 0.038523 0.000000
34 H 3 Y -0.000000 0.011825 -0.021344 0.000000 0.007993
35 H 3 Z -0.000000 -0.012920 0.019567 0.000000 0.004048
11 12 13 14 15
0.0492 0.2678 0.3152 0.4448 0.5266
A A A A A
1 C 1 S 0.051136 0.097248 -0.000000 -0.131995 -0.327345
2 C 1 S 0.023898 0.252765 -0.000000 -0.115036 -0.653536
3 C 1 S -2.513536 -0.079561 -0.000000 1.380536 -1.497581
4 C 1 X -0.000000 -0.000000 -0.909016 -0.000000 0.000000
5 C 1 Y -0.073412 -0.851521 -0.000000 0.074938 0.038663
6 C 1 Z -0.013811 0.133152 -0.000000 -0.456126 0.510508
7 C 1 X -0.000000 -0.000000 1.109379 -0.000000 0.000000
8 C 1 Y -0.049890 1.191839 -0.000000 0.747954 -0.037207
9 C 1 Z 2.142413 0.133502 -0.000000 2.209185 0.428124
10 C 1 XX 0.022851 -0.011252 -0.000000 0.170496 0.078636
11 C 1 YY -0.012789 0.015741 -0.000000 0.080242 0.081003
12 C 1 ZZ -0.010062 -0.004489 -0.000000 -0.250738 -0.159639
13 C 1 XY -0.000000 -0.000000 0.014271 -0.000000 0.000000
14 C 1 XZ -0.000000 -0.000000 0.067479 -0.000000 0.000000
15 C 1 YZ -0.005379 0.086939 -0.000000 -0.098710 -0.075806
16 N 2 S -0.044931 0.010585 -0.000000 0.008120 0.001556
17 N 2 S 0.135146 0.034958 -0.000000 -0.026460 0.162870
18 N 2 S 2.732277 0.148635 -0.000000 1.051681 1.469113
19 N 2 X -0.000000 -0.000000 -0.082297 -0.000000 0.000000
20 N 2 Y 0.039546 -0.110806 -0.000000 -0.291874 -0.077081
21 N 2 Z 0.150974 -0.019590 -0.000000 -0.282752 -0.434963
22 N 2 X -0.000000 -0.000000 -0.003144 -0.000000 0.000000
23 N 2 Y 0.033755 -0.017877 -0.000000 -0.066256 0.029864
24 N 2 Z 0.978875 0.073470 -0.000000 0.005126 1.896218
25 N 2 XX -0.030431 0.001166 -0.000000 -0.030315 0.004078
26 N 2 YY -0.026951 -0.004953 -0.000000 -0.062362 0.039891
27 N 2 ZZ 0.057382 0.003787 -0.000000 0.092678 -0.043969
28 N 2 XY -0.000000 -0.000000 -0.002646 -0.000000 0.000000
29 N 2 XZ -0.000000 -0.000000 -0.071947 -0.000000 0.000000
30 N 2 YZ -0.005251 -0.069620 -0.000000 0.033180 0.004450
31 H 3 S 0.250911 -0.079472 -0.000000 -0.807221 -0.102786
32 H 3 S -0.309192 -0.344052 -0.000000 -1.587353 0.248783
33 H 3 X -0.000000 -0.000000 -0.081371 -0.000000 0.000000
34 H 3 Y -0.044817 -0.050819 -0.000000 -0.053621 -0.060049
35 H 3 Z -0.008837 0.056570 -0.000000 -0.127777 -0.092941
16 17 18 19 20
0.6107 0.6898 0.7097 0.7699 0.8695
A A A A A
1 C 1 S -0.279932 0.000000 -0.488832 -0.139847 -0.000000
2 C 1 S -0.742699 0.000000 -1.162536 -0.346788 -0.000000
3 C 1 S 2.127019 0.000000 3.476415 1.386920 -0.000000
4 C 1 X -0.000000 0.230635 0.000000 0.000000 -0.054209
5 C 1 Y 0.135189 0.000000 -0.164299 -0.141403 -0.000000
6 C 1 Z 0.001751 0.000000 0.017465 -0.489762 -0.000000
7 C 1 X -0.000000 -0.741632 0.000000 0.000000 -0.086646
8 C 1 Y -0.318572 0.000000 1.295034 0.235277 -0.000000
9 C 1 Z 0.206257 0.000000 1.048234 0.610794 -0.000000
10 C 1 XX -0.159751 0.000000 -0.030929 -0.216756 -0.000000
11 C 1 YY -0.130538 0.000000 -0.298348 0.351758 -0.000000
12 C 1 ZZ 0.290289 0.000000 0.329276 -0.135001 -0.000000
13 C 1 XY -0.000000 0.002550 0.000000 0.000000 0.869125
14 C 1 XZ -0.000000 0.280009 0.000000 0.000000 0.081463
15 C 1 YZ 0.348721 0.000000 -0.162727 0.339503 -0.000000
16 N 2 S -0.022066 0.000000 -0.012977 0.066743 -0.000000
17 N 2 S -0.004796 0.000000 0.045046 0.115132 -0.000000
18 N 2 S -0.520880 0.000000 -0.277397 -0.196980 -0.000000
19 N 2 X -0.000000 -0.896669 0.000000 0.000000 0.034883
20 N 2 Y -0.658615 0.000000 0.407965 0.348241 -0.000000
21 N 2 Z 0.158335 0.000000 0.231342 -0.401890 -0.000000
22 N 2 X -0.000000 1.429118 0.000000 0.000000 0.075199
23 N 2 Y 1.127123 0.000000 -1.019040 -0.159040 -0.000000
24 N 2 Z -0.282684 0.000000 -0.324121 0.131808 -0.000000
25 N 2 XX 0.049494 0.000000 0.084913 -0.076716 -0.000000
26 N 2 YY 0.053619 0.000000 0.046405 0.006854 -0.000000
27 N 2 ZZ -0.103113 0.000000 -0.131318 0.069863 -0.000000
28 N 2 XY -0.000000 -0.002927 0.000000 0.000000 0.204480
29 N 2 XZ -0.000000 -0.003359 0.000000 0.000000 -0.025753
30 N 2 YZ -0.004135 0.000000 0.045281 -0.044368 -0.000000
31 H 3 S -0.124454 0.000000 -0.350213 0.344723 -0.000000
32 H 3 S -1.089334 0.000000 -2.302445 -1.331747 -0.000000
33 H 3 X -0.000000 -0.072812 0.000000 0.000000 0.170716
34 H 3 Y 0.087243 0.000000 0.036991 0.311892 -0.000000
35 H 3 Z 0.174373 0.000000 0.139623 0.212448 -0.000000
21 22 23 24 25
0.9095 1.0444 1.2157 1.3396 1.6105
A A A A A
1 C 1 S 0.045069 -0.000000 -0.148975 -0.161592 -0.149684
2 C 1 S 0.104999 -0.000000 -0.284412 -0.339354 -0.212301
3 C 1 S -0.321836 -0.000000 -2.637298 -0.344319 0.919849
4 C 1 X -0.000000 -0.047761 -0.000000 -0.000000 0.000000
5 C 1 Y 0.031679 -0.000000 0.003555 -0.068324 0.289771
6 C 1 Z -0.156339 -0.000000 0.033701 0.442354 -0.202376
7 C 1 X -0.000000 -0.311768 -0.000000 -0.000000 0.000000
8 C 1 Y -0.287465 -0.000000 0.277986 0.309416 0.399646
9 C 1 Z -0.319769 -0.000000 2.332258 1.753866 0.202939
10 C 1 XX 0.757187 -0.000000 0.236003 0.164233 -0.076692
11 C 1 YY -0.667135 -0.000000 0.300330 0.098790 0.012987
12 C 1 ZZ -0.090052 -0.000000 -0.536333 -0.263024 0.063705
13 C 1 XY -0.000000 -0.265596 -0.000000 -0.000000 0.000000
14 C 1 XZ -0.000000 0.715089 -0.000000 -0.000000 0.000000
15 C 1 YZ 0.331501 -0.000000 -0.017408 0.391585 0.561480
16 N 2 S 0.030169 -0.000000 -0.791680 -0.077798 -0.005896
17 N 2 S 0.035649 -0.000000 -1.743229 -0.109706 -0.026813
18 N 2 S -0.237218 -0.000000 5.283830 2.077788 -0.271726
19 N 2 X -0.000000 0.377675 -0.000000 -0.000000 0.000000
20 N 2 Y 0.153299 -0.000000 -0.005931 0.255074 0.256982
21 N 2 Z -0.206213 -0.000000 0.097642 0.571458 -0.126942
22 N 2 X -0.000000 0.186011 -0.000000 -0.000000 0.000000
23 N 2 Y 0.151946 -0.000000 -0.084785 -0.161143 -0.217180
24 N 2 Z 0.118866 -0.000000 1.577450 0.227888 -0.099588
25 N 2 XX 0.158159 -0.000000 0.003952 0.076795 -0.580609
26 N 2 YY -0.220071 -0.000000 0.051938 0.096295 0.512930
27 N 2 ZZ 0.061912 -0.000000 -0.055890 -0.173090 0.067679
28 N 2 XY -0.000000 -0.096527 -0.000000 -0.000000 0.000000
29 N 2 XZ -0.000000 -0.175960 -0.000000 -0.000000 0.000000
30 N 2 YZ -0.062988 -0.000000 0.032491 -0.220992 -0.221409
31 H 3 S 0.263225 -0.000000 0.297701 -0.645882 -0.536631
32 H 3 S 0.258915 -0.000000 -0.905484 -0.709272 -0.298419
33 H 3 X -0.000000 0.393168 -0.000000 -0.000000 0.000000
34 H 3 Y 0.026747 -0.000000 -0.209741 0.298059 -0.757321
35 H 3 Z 0.075011 -0.000000 0.256486 -0.567375 0.102040
26 27 28 29 30
1.6476 1.8267 1.9080 2.4030 2.4876
A A A A A
1 C 1 S 0.000000 0.248646 0.000000 -0.199704 -0.482975
2 C 1 S 0.000000 0.399285 0.000000 -0.414302 -0.717985
3 C 1 S 0.000000 -0.594019 0.000000 0.105494 -0.148273
4 C 1 X 0.301876 0.000000 -0.470994 -0.000000 -0.000000
5 C 1 Y 0.000000 -0.216272 0.000000 -0.249845 -0.592971
6 C 1 Z 0.000000 0.205387 0.000000 0.136458 -0.591398
7 C 1 X 0.127234 0.000000 -0.268138 -0.000000 -0.000000
8 C 1 Y 0.000000 -0.454347 0.000000 -0.071237 0.003135
9 C 1 Z 0.000000 -0.455592 0.000000 0.278550 0.761942
10 C 1 XX 0.000000 0.569702 0.000000 0.107747 -0.437555
11 C 1 YY 0.000000 -0.379045 0.000000 0.580384 -0.845560
12 C 1 ZZ 0.000000 -0.190657 0.000000 -0.688131 1.283116
13 C 1 XY -0.074072 0.000000 -0.579197 -0.000000 -0.000000
14 C 1 XZ 0.511209 0.000000 -0.377040 -0.000000 -0.000000
15 C 1 YZ 0.000000 -0.232967 0.000000 1.164274 0.081976
16 N 2 S 0.000000 0.155544 0.000000 0.276218 -0.749016
17 N 2 S 0.000000 0.317801 0.000000 0.554745 -1.475954
18 N 2 S 0.000000 -0.405294 0.000000 0.046769 1.639495
19 N 2 X 0.204052 0.000000 -0.175431 -0.000000 -0.000000
20 N 2 Y 0.000000 -0.154678 0.000000 0.244009 0.057734
21 N 2 Z 0.000000 0.170294 0.000000 0.413308 -0.730280
22 N 2 X -0.086923 0.000000 0.243056 -0.000000 -0.000000
23 N 2 Y 0.000000 0.294122 0.000000 0.430517 0.109216
24 N 2 Z 0.000000 -0.181038 0.000000 -0.080920 0.778613
25 N 2 XX 0.000000 -0.601891 0.000000 0.058170 -0.142692
26 N 2 YY 0.000000 0.699467 0.000000 -0.193926 0.029464
27 N 2 ZZ 0.000000 -0.097575 0.000000 0.135756 0.113227
28 N 2 XY 0.779988 0.000000 0.606660 -0.000000 -0.000000
29 N 2 XZ -0.150718 0.000000 0.427357 -0.000000 -0.000000
30 N 2 YZ 0.000000 0.338937 0.000000 1.100783 0.365505
31 H 3 S 0.000000 0.398575 0.000000 -0.200118 0.031677
32 H 3 S 0.000000 0.392388 0.000000 -0.030493 -0.254984
33 H 3 X -0.740501 0.000000 0.978676 -0.000000 -0.000000
34 H 3 Y 0.000000 0.607241 0.000000 -0.751103 0.387002
35 H 3 Z 0.000000 0.059998 0.000000 0.078341 -1.109524
31 32 33
2.5117 2.7714 3.7134
A A A
1 C 1 S -0.000000 -0.740031 -1.282398
2 C 1 S -0.000000 -1.482781 -2.517237
3 C 1 S -0.000000 -1.794553 -2.217376
4 C 1 X -0.175979 0.000000 -0.000000
5 C 1 Y -0.000000 0.012367 -0.918352
6 C 1 Z -0.000000 1.350235 -1.429514
7 C 1 X -0.206998 0.000000 -0.000000
8 C 1 Y -0.000000 0.044152 -0.339279
9 C 1 Z -0.000000 0.981463 -0.477436
10 C 1 XX -0.000000 0.306972 0.997846
11 C 1 YY -0.000000 0.237755 0.564427
12 C 1 ZZ -0.000000 -0.544727 -1.562273
13 C 1 XY 0.303309 0.000000 -0.000000
14 C 1 XZ 1.376530 0.000000 -0.000000
15 C 1 YZ -0.000000 -0.163114 -1.292681
16 N 2 S -0.000000 -0.183870 0.352939
17 N 2 S -0.000000 -0.271260 0.667532
18 N 2 S -0.000000 3.293922 0.608903
19 N 2 X 0.290373 0.000000 -0.000000
20 N 2 Y -0.000000 -0.041188 -0.246984
21 N 2 Z -0.000000 0.607841 0.573775
22 N 2 X 0.532339 0.000000 -0.000000
23 N 2 Y -0.000000 -0.054949 -0.123505
24 N 2 Z -0.000000 1.675683 0.350607
25 N 2 XX -0.000000 -0.729079 -0.143259
26 N 2 YY -0.000000 -0.668313 -0.048202
27 N 2 ZZ -0.000000 1.397392 0.191461
28 N 2 XY -0.150752 0.000000 -0.000000
29 N 2 XZ 1.212162 0.000000 -0.000000
30 N 2 YZ -0.000000 -0.122214 -0.410859
31 H 3 S -0.000000 0.155138 3.830663
32 H 3 S -0.000000 -0.214213 0.845325
33 H 3 X -0.802262 0.000000 -0.000000
34 H 3 Y -0.000000 0.088158 -1.175367
35 H 3 Z -0.000000 0.038957 -1.593444
...... END OF ROHF CALCULATION ......
STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
----------------------------------------------------------------
PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -168.7872924347
TWO ELECTRON ENERGY = 51.3231272174
NUCLEAR REPULSION ENERGY = 25.1023435221
------------------
TOTAL ENERGY = -92.3618216953
ELECTRON-ELECTRON POTENTIAL ENERGY = 51.3231272174
NUCLEUS-ELECTRON POTENTIAL ENERGY = -261.8038696862
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 25.1023435221
------------------
TOTAL POTENTIAL ENERGY = -185.3783989467
TOTAL KINETIC ENERGY = 93.0165772515
VIRIAL RATIO (V/T) = 1.9929608724
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -66.1410376293
BARE H ENERGY= -168.7872924347
ELECTRONIC ENERGY = -117.4641650320
KINETIC ENERGY= 93.0165772515
N-N REPULSION= 25.1023435221
TOTAL ENERGY= -92.3618215099
SIGMA PART(1+2)= -109.0052525391
(K,V1,2)= 89.9910195315 -243.6725026265 44.6762305559
PI PART(1+2)= -8.4589124929
(K,V1,2)= 3.0255577199 -18.1313670597 6.6468968468
SIGMA SKELETON, ERROR= -83.9029090170 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.000003 2.000456 0.755338 1.017230 0.193269
2 1.999922 -0.000987 1.226447 0.107497 1.791504
3 0.000075 0.000532 0.018216 0.875273 0.015227
6 7
2.000000 1.000000
1 0.888344 0.440733
2 1.099887 0.554587
3 0.011769 0.004681
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 1.51 1.31 0.05 0.00 0.00 0.00 0.00 2.87
2 N 1.89 1.75 0.03 0.00 0.00 0.00 0.00 3.67
3 H 0.44 0.03 0.00 0.00 0.00 0.00 0.00 0.47
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 1.49 0.91 0.03 0.00 0.00 0.00 0.00 2.43
2 N 1.89 1.21 0.02 0.00 0.00 0.00 0.00 3.11
3 H 0.44 0.02 0.00 0.00 0.00 0.00 0.00 0.46
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
ATOM MULL.POP. LOW.POP.
1 C 0.440730 0.439620
2 N 0.554589 0.545085
3 H 0.004681 0.015294
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00378 1.81298
2 C 1 S 0.74019 0.56530
3 C 1 S 0.25790 0.25327
4 C 1 X 0.60809 0.53041
5 C 1 Y 0.36475 0.32240
6 C 1 Z 0.88438 0.77684
7 C 1 X 0.24177 0.29436
8 C 1 Y 0.10223 0.15275
9 C 1 Z 0.01198 0.24749
10 C 1 XX 0.01660 0.08109
11 C 1 YY 0.00031 0.10052
12 C 1 ZZ -0.00002 0.26924
13 C 1 XY 0.03850 0.00009
14 C 1 XZ 0.02491 0.06398
15 C 1 YZ 0.00000 0.04521
16 N 2 S 2.00357 1.88117
17 N 2 S 0.89373 0.65468
18 N 2 S 0.87492 0.45364
19 N 2 X 0.68707 0.61887
20 N 2 Y 0.35376 0.32044
21 N 2 Z 0.98529 0.92566
22 N 2 X 0.39125 0.43274
23 N 2 Y 0.19632 0.21576
24 N 2 Z 0.33955 0.46389
25 N 2 XX 0.01964 0.17107
26 N 2 YY 0.00001 0.17084
27 N 2 ZZ 0.00000 0.22891
28 N 2 XY 0.02156 0.00000
29 N 2 XZ 0.01219 0.02666
30 N 2 YZ 0.00000 0.01603
31 H 3 S 0.82205 0.59858
32 H 3 S 0.05273 0.16750
33 H 3 X 0.01177 0.03288
34 H 3 Y 0.01289 0.03685
35 H 3 Z 0.02633 0.06788
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 4.1038061
2 0.7649556 6.0233944
3 0.4266093 -0.0094928 0.5086554
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.295371 0.704629 5.515950 0.484050
2 N 6.778857 0.221143 6.580347 0.419653
3 H 0.925772 0.074228 0.903703 0.096297
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.00 2.21 0.08 0.00 0.00 0.00 0.00 5.30
2 N 3.77 2.95 0.05 0.00 0.00 0.00 0.00 6.78
3 H 0.87 0.05 0.00 0.00 0.00 0.00 0.00 0.93
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.142 2.482 1 3 0.853 0.976
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.652 3.458 0.194
2 N 2.817 2.509 0.308
3 H 1.002 1.002 0.000
-----------------------------------------
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
SPIN DENS ALPHA DENS BETA DENS
1 C 6.0 0.0246497 60.89075 60.86610
2 N 7.0 0.0016409 98.62751 98.62587
3 H 1.0 0.0000097 0.23998 0.23997
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.029849 -1.066555 1.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 -0.019745 3.090721 3.090784
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 2 00:11:04 2016
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.96 + 0.20 = 0.116
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node sven were:
-rw------- 1 mdewing mdewing 294 Mar 2 00:11 /mnt/stripe/mdewing/scr/HCN+.F05
-rw-rw-r-- 1 mdewing mdewing 1080096 Mar 2 00:11 /mnt/stripe/mdewing/scr/HCN+.F08
-rw-rw-r-- 1 mdewing mdewing 1799600 Mar 2 00:11 /mnt/stripe/mdewing/scr/HCN+.F10
Wed Mar 2 00:11:07 CST 2016
0.108u 0.012s 0:03.29 3.3% 0+0k 0+16io 0pf+0w
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