/usr/share/psi/efpfrag/hydrogencyanide.efp is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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Hydrogen cyanide Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
COORDINATES (BOHR)
A01N1 -1.1376310576 0.0000471958 0.0000000000 14.0030700 7.0
A02C2 1.0683213897 -0.0001152771 0.0000000000 12.0000000 6.0
A03H3 3.0863202017 0.0007168304 0.0000000000 1.0078250 1.0
A04D4 6.8657721787 0.0007168304 0.0000000000 0.0000000 0.0
BO21 -0.0346548339 -0.0000340407 0.0000000000 0.0000000 0.0
BO32 2.0773207957 0.0003007767 0.0000000000 0.0000000 0.0
STOP
MONOPOLES
A01N1 -6.9375322008 7.00000
A02C2 -4.9526665317 6.00000
A03H3 -0.5720587682 1.00000
A04D4 0.0 0.00000
BO21 -1.1759527005 0.00000
BO32 -0.3617897988 0.00000
STOP
DIPOLES
A01N1 0.6298982840 -0.0000603541 0.0000000000
A02C2 -0.3648555482 0.0001118779 0.0000000000
A03H3 0.0468607837 0.0000319922 0.0000000000
A04D4 0.0000000000 0.0000000000 0.0000000000
BO21 -0.4992441768 -0.0000007462 0.0000000000
BO32 -0.1554078574 -0.0000034123 0.0000000000
STOP
QUADRUPOLES
A01N1 -4.1006109341 -4.1479365464 -4.1479366430 -0.0000866070 >
0.0000000000 0.0000000000
A02C2 -3.1455280979 -3.0469877861 -3.0469876529 -0.0001641977 >
0.0000000000 0.0000000000
A03H3 -0.2875631815 -0.2880971815 -0.2880971772 -0.0000050804 >
0.0000000000 0.0000000000
A04D4 0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000
BO21 -0.3380386114 -1.2166963016 -1.2166963360 -0.0000559256 >
0.0000000000 0.0000000000
BO32 -0.2801051862 -0.2737514489 -0.2737514469 -0.0000027655 >
0.0000000000 0.0000000000
STOP
OCTUPOLES
A01N1 1.9923800665 -0.0001324762 -0.0000000002 -0.0000613241 >
-0.0000000001 0.5990231752 -0.0000000001 0.5990231756 >
-0.0000441587 0.0000000000
A02C2 -1.1818612842 0.0006230035 0.0000000000 0.0001623666 >
0.0000000000 -0.3170382049 0.0000000000 -0.3170381886 >
0.0002076678 0.0000000000
A03H3 0.0395537144 0.0000699242 0.0000000000 0.0000220898 >
0.0000000000 0.0159739662 0.0000000000 0.0159739658 >
0.0000233081 0.0000000000
A04D4 0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000 0.0000000000 0.0000000000 >
0.0000000000 0.0000000000
BO21 -1.6719298048 0.0000800122 0.0000000000 0.0000307650 >
0.0000000000 -0.5826830959 0.0000000000 -0.5826831058 >
0.0000266707 0.0000000000
BO32 -0.4420011867 0.0000613215 0.0000000000 0.0000191194 >
0.0000000000 -0.1461825747 0.0000000000 -0.1461825745 >
0.0000204405 0.0000000000
STOP
POLARIZABLE POINTS
CT1 -0.1139137761 0.2997113443 0.4945812992
5.3255164164 2.4275678998 3.8213129970 0.1068813274 >
0.1765316958 1.3349140234 0.3775547280 0.6212505124 >
1.3349979190
CT2 2.3507763218 0.0003002907 -0.0000000001
4.0599917896 1.8598569630 1.8604540060 0.0010698599 >
0.0000000012 0.0000000010 0.0005902004 0.0000039234 >
0.0000000041
CT3 -1.8233615358 0.0000557813 -0.0000000001
2.9077622213 2.3359024253 2.3355622963 -0.0000410984 >
-0.0000000009 -0.0000000042 0.0000622998 0.0000002825 >
0.0000000052
CT4 -0.1139127885 0.2784029429 -0.5068857290
5.3255380675 2.3166292248 3.9322819313 0.0992906537 >
-0.1809507702 -1.2708536265 0.3507874323 -0.6368780367 >
-1.2709421545
CT5 -0.1138729468 -0.5783098304 0.0123044300
5.3264118538 4.6294586821 1.6200883875 -0.2077917695 >
0.0044190749 -0.0640603735 -0.7295290948 0.0154727785 >
-0.0640557147
STOP
DYNAMIC POLARIZABLE POINTS
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.002792I A.U.
5.3252897554 2.4275392217 3.8211796699 0.1068133806 >
0.1764201226 1.3348956403 0.3768739179 0.6206696555 >
1.3349019985
CT 2 2.3507763218 0.0003002907 -0.0000000001
4.0600535132 1.8607458734 1.8607455804 0.0010683610 >
0.0000000010 0.0000000009 0.0007481970 0.0000000004 >
-0.0000000035
CT 3 -1.8233615358 0.0000557813 -0.0000000001
2.9075274393 2.3352778214 2.3352777314 -0.0000391855 >
-0.0000000011 -0.0000000044 -0.0000533574 0.0000000011 >
0.0000000010
CT 4 -0.1139127885 0.2784029429 -0.5068857290
5.3253113083 2.3166040279 3.9321312436 0.0992275057 >
-0.1808364076 -1.2708389785 0.3501722152 -0.6361820684 >
-1.2708454892
CT 5 -0.1138729468 -0.5783098304 0.0123044300
5.3261804232 4.6292816676 1.6201139417 -0.2076609523 >
0.0044162850 -0.0640566389 -0.7283308725 0.0155124112 >
-0.0640564876
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.015107I A.U.
5.3197784352 2.4260829684 3.8179986335 0.1067518411 >
0.1763183774 1.3332435519 0.3762105222 0.6195813786 >
1.3332500028
CT 2 2.3507763218 0.0003002907 -0.0000000001
4.0580878154 1.8605616197 1.8605613270 0.0010674015 >
0.0000000010 0.0000000009 0.0007476326 0.0000000004 >
-0.0000000035
CT 3 -1.8233615358 0.0000557813 -0.0000000001
2.9060663289 2.3334371403 2.3334370548 -0.0000392681 >
-0.0000000011 -0.0000000044 -0.0000532420 0.0000000011 >
0.0000000010
CT 4 -0.1139127885 0.2784029429 -0.5068857290
5.3197999537 2.3152850666 3.9288128953 0.0991703193 >
-0.1807320756 -1.2692661654 0.3495555457 -0.6350664220 >
-1.2692727711
CT 5 -0.1138729468 -0.5783098304 0.0123044300
5.3206676764 4.6251005256 1.6196569687 -0.2075392592 >
0.0044136982 -0.0639773636 -0.7270484338 0.0154850417 >
-0.0639772100
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.039002I A.U.
5.2877030847 2.4175967897 3.7994935773 0.1063922091 >
0.1757237890 1.3236469446 0.3723612779 0.6132663666 >
1.3236539195
CT 2 2.3507763218 0.0003002907 -0.0000000001
4.0465950056 1.8594511797 1.8594508885 0.0010618005 >
0.0000000010 0.0000000009 0.0007443363 0.0000000004 >
-0.0000000034
CT 3 -1.8233615358 0.0000557813 -0.0000000001
2.8975342416 2.3227314509 2.3227313685 -0.0000397260 >
-0.0000000011 -0.0000000043 -0.0000525758 0.0000000011 >
0.0000000009
CT 4 -0.1139127885 0.2784029429 -0.5068857290
5.2877244034 2.3075963864 3.9095102253 0.0988361277 >
-0.1801223734 -1.2601300506 0.3459774462 -0.6285926125 >
-1.2601371937
CT 5 -0.1138729468 -0.5783098304 0.0123044300
5.2885840236 4.6007860856 1.6169753953 -0.2068282258 >
0.0043985843 -0.0635168713 -0.7196073182 0.0153262442 >
-0.0635167043
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.077996I A.U.
5.1778629838 2.3883892773 3.7362222753 0.1051415502 >
0.1736560858 1.2910189037 0.3593299301 0.5918803767 >
1.2910274753
CT 2 2.3507763218 0.0003002907 -0.0000000001
4.0065492445 1.8551514659 1.8551511799 0.0010424642 >
0.0000000010 0.0000000009 0.0007329108 0.0000000004 >
-0.0000000033
CT 3 -1.8233615358 0.0000557813 -0.0000000001
2.8679419880 2.2861526213 2.2861525411 -0.0000411268 >
-0.0000000010 -0.0000000041 -0.0000503564 0.0000000010 >
0.0000000009
CT 4 -0.1139127885 0.2784029429 -0.5068857290
5.1778836213 2.2811003428 3.8435270662 0.0976739578 >
-0.1780021454 -1.2290676692 0.3338644930 -0.6066691222 >
-1.2290764496
CT 5 -0.1138729468 -0.5783098304 0.0123044300
5.1787156432 4.5177631906 1.6075034083 -0.2043572239 >
0.0043460596 -0.0619512122 -0.6944164044 0.0147887440 >
-0.0619510046
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.138651I A.U.
4.8878974692 2.3100575726 3.5697267827 0.1016974582 >
0.1679623116 1.2065714216 0.3260191127 0.5371700936 >
1.2065829574
CT 2 2.3507763218 0.0003002907 -0.0000000001
3.8955077718 1.8399998010 1.8399995283 0.0009902452 >
0.0000000009 0.0000000007 0.0007017022 0.0000000004 >
-0.0000000031
CT 3 -1.8233615358 0.0000557813 -0.0000000001
2.7869126903 2.1900512673 2.1900511953 -0.0000436407 >
-0.0000000009 -0.0000000037 -0.0000449455 0.0000000009 >
0.0000000008
CT 4 -0.1139127885 0.2784029429 -0.5068857290
4.8879163341 2.2097864835 3.6700127489 0.0944736727 >
-0.1721639854 -1.1486724408 0.3029040791 -0.5505854982 >
-1.1486842606
CT 5 -0.1138729468 -0.5783098304 0.0123044300
4.8886766142 4.3001472019 1.5802516740 -0.1975648359 >
0.0042016739 -0.0578989597 -0.6300261760 0.0134154033 >
-0.0578986766
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.233223I A.U.
4.2623473963 2.1332847914 3.2107355975 0.0935583550 >
0.1545082999 1.0320349979 0.2592828494 0.4274143706 >
1.0320485810
CT 2 2.3507763218 0.0003002907 -0.0000000001
3.6270482120 1.7870676409 1.7870673980 0.0008718720 >
0.0000000006 0.0000000005 0.0006289265 0.0000000002 >
-0.0000000025
CT 3 -1.8233615358 0.0000557813 -0.0000000001
2.5961062207 1.9832274437 1.9832273874 -0.0000443698 >
-0.0000000006 -0.0000000029 -0.0000353331 0.0000000008 >
0.0000000006
CT 4 -0.1139127885 0.2784029429 -0.5068857290
4.2623625848 2.0475184021 3.2965149100 0.0869113065 >
-0.1583699597 -0.9825113488 0.2408862162 -0.4380804951 >
-0.9825252692
CT 5 -0.1138729468 -0.5783098304 0.0123044300
4.2629743657 3.8355007175 1.5090533692 -0.1815703295 >
0.0038616602 -0.0495236307 -0.5010351253 0.0106661239 >
-0.0495232941
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.385897I A.U.
3.2076163954 1.7983753119 2.5891690330 0.0775705170 >
0.1280855960 0.7574645149 0.1615679503 0.2664699975 >
0.7574742366
CT 2 2.3507763218 0.0003002907 -0.0000000001
3.0655431235 1.6228624223 1.6228622380 0.0006551563 >
0.0000000003 0.0000000004 0.0004876991 0.0000000000 >
-0.0000000017
CT 3 -1.8233615358 0.0000557813 -0.0000000001
2.2122588011 1.6242528829 1.6242528452 -0.0000370638 >
-0.0000000003 -0.0000000017 -0.0000246354 0.0000000005 >
0.0000000004
CT 4 -0.1139127885 0.2784029429 -0.5068857290
3.2076259660 1.7354271250 2.6521270655 0.0720578828 >
-0.1312826680 -0.7211166444 0.1500956036 -0.2731142401 >
-0.7211266089
CT 5 -0.1138729468 -0.5783098304 0.0123044300
3.2080112698 3.0477222539 1.3402285808 -0.1503106880 >
0.0031970724 -0.0363478575 -0.3121903939 0.0066442427 >
-0.0363476149
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 0.649114I A.U.
1.9360894352 1.2859348640 1.7551535036 0.0539168972 >
0.0890071802 0.4494486485 0.0681677565 0.1124642119 >
0.4494494354
CT 2 2.3507763218 0.0003002907 -0.0000000001
2.1374841506 1.2487160749 1.2487159738 0.0003700791 >
-0.0000000001 0.0000000005 0.0002850759 -0.0000000003 >
-0.0000000009
CT 3 -1.8233615358 0.0000557813 -0.0000000001
1.5951368866 1.1345161560 1.1345161356 -0.0000249286 >
-0.0000000001 -0.0000000008 -0.0000181124 0.0000000001 >
0.0000000004
CT 4 -0.1139127885 0.2784029429 -0.5068857290
1.9360935013 1.2485843284 1.7925100580 0.0500845113 >
-0.0912258632 -0.4278815987 0.0633249993 -0.1152669174 >
-0.4278824064
CT 5 -0.1138729468 -0.5783098304 0.0123044300
1.9362571684 2.0272405838 1.0140962160 -0.1042988864 >
0.0022186834 -0.0215670440 -0.1317118956 0.0028027058 >
-0.0215670230
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 1.153904I A.U.
0.8918849509 0.7027711275 0.9168272069 0.0287476395 >
0.0474462030 0.2050417419 0.0160738461 0.0265215512 >
0.2050377139
CT 2 2.3507763218 0.0003002907 -0.0000000001
1.0809353284 0.7120619930 0.7120619600 0.0001362863 >
-0.0000000002 0.0000000003 0.0001054862 -0.0000000003 >
-0.0000000004
CT 3 -1.8233615358 0.0000557813 -0.0000000001
0.8711112525 0.6193060652 0.6193060570 -0.0000147565 >
-0.0000000001 -0.0000000004 -0.0000122858 0.0000000000 >
0.0000000003
CT 4 -0.1139127885 0.2784029429 -0.5068857290
0.8918858801 0.6857316548 0.9338691957 0.0267041201 >
-0.0486277552 -0.1952029411 0.0149318257 -0.0271825072 >
-0.1951988139
CT 5 -0.1138729468 -0.5783098304 0.0123044300
0.8919232955 1.0409478994 0.5787542823 -0.0555373659 >
0.0011815523 -0.0098387996 -0.0310629254 0.0006609562 >
-0.0098388989
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 2.307592I A.U.
0.2908540898 0.2593802256 0.3275038097 0.0099084797 >
0.0163513427 0.0652561023 0.0017545626 0.0028942698 >
0.0652536077
CT 2 2.3507763218 0.0003002907 -0.0000000001
0.3470965254 0.2624214404 0.2624214357 0.0000285493 >
-0.0000000001 0.0000000001 0.0000206717 -0.0000000001 >
-0.0000000001
CT 3 -1.8233615358 0.0000557813 -0.0000000001
0.3120460039 0.2307062541 0.2307062518 -0.0000052659 >
0.0000000000 -0.0000000001 -0.0000046134 -0.0000000001 >
0.0000000001
CT 4 -0.1139127885 0.2784029429 -0.5068857290
0.2908540966 0.2539572375 0.3329273794 0.0092041073 >
-0.0167583285 -0.0621248979 0.0016299817 -0.0029664837 >
-0.0621223416
CT 5 -0.1138729468 -0.5783098304 0.0123044300
0.2908543827 0.3670008842 0.2199071600 -0.0191286462 >
0.0004069859 -0.0031312044 -0.0033933842 0.0000722140 >
-0.0031312661
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W= 5.957643I A.U.
0.0514844643 0.0498242478 0.0615557141 0.0017013603 >
0.0028074240 0.0112377251 0.0001886955 0.0003109710 >
0.0112372062
CT 2 2.3507763218 0.0003002907 -0.0000000001
0.0578106452 0.0488039919 0.0488039918 0.0000029573 >
0.0000000000 0.0000000000 0.0000017541 0.0000000000 >
0.0000000000
CT 3 -1.8233615358 0.0000557813 -0.0000000001
0.0582042850 0.0453684127 0.0453684123 -0.0000007958 >
0.0000000000 0.0000000000 -0.0000006977 0.0000000000 >
0.0000000000
CT 4 -0.1139127885 0.2784029429 -0.5068857290
0.0514844375 0.0488903411 0.0624896804 0.0015804157 >
-0.0028772858 -0.0106985056 0.0001753117 -0.0003187328 >
-0.0106979739
CT 5 -0.1138729468 -0.5783098304 0.0123044300
0.0514833626 0.0683566147 0.0430258097 -0.0032834237 >
0.0000698618 -0.0005392195 -0.0003645536 0.0000077618 >
-0.0005392323
CT 1 -0.1139137761 0.2997113443 0.4945812992 -- FOR W=32.239080I A.U.
0.0018802464 0.0018707268 0.0022926649 0.0000605471 >
0.0000999035 0.0004041788 0.0000079243 0.0000130553 >
0.0004041594
CT 2 2.3507763218 0.0003002907 -0.0000000001
0.0020591430 0.0017885863 0.0017885863 0.0000000851 >
0.0000000000 0.0000000000 0.0000000438 0.0000000000 >
0.0000000000
CT 3 -1.8233615358 0.0000557813 -0.0000000001
0.0022110040 0.0017573172 0.0017573172 -0.0000000277 >
0.0000000000 0.0000000000 -0.0000000237 0.0000000000 >
0.0000000000
CT 4 -0.1139127885 0.2784029429 -0.5068857290
0.0018802451 0.0018371373 0.0023262558 0.0000562432 >
-0.0001023894 -0.0003847851 0.0000073623 -0.0000133809 >
-0.0003847651
CT 5 -0.1138729468 -0.5783098304 0.0123044300
0.0018801942 0.0025372525 0.0016261960 -0.0001168321 >
0.0000024859 -0.0000193937 -0.0000152913 0.0000003256 >
-0.0000193942
STOP
PROJECTION BASIS SET
A01N1 -1.1376310576 0.0000471958 0.0000000000 5.0
S 6
1 6293.4800000000 0.99196821
2 949.0440000000 1.82323973
3 218.7760000000 2.97989064
4 63.6916000000 4.00000703
5 18.8282000000 3.88100769
6 2.7202300000 0.38676433
L 3
7 30.6331000000 1.03850116 3.93561562
8 7.0261400000 2.83479441 3.87099402
9 2.1120500000 -0.00320800 2.96727076
L 1
10 0.6840090000 0.53605142 0.88668091
L 1
11 0.2008780000 0.21385006 0.19169269
L 1
12 0.0639000000 0.09058071 0.04579480
D 1
13 3.6520000000 15.87955404
D 1
14 0.9130000000 1.40356754
D 1
15 0.2282500000 0.12405902
F 1
16 1.0000000000 1.47215809
A02C2 1.0683213897 -0.0001152771 0.0000000000 4.0
S 6
17 4563.2400000000 0.77820176
18 682.0240000000 1.44869481
19 154.9730000000 2.38308933
20 44.4553000000 3.20008901
21 13.0290000000 3.01300444
22 1.8277300000 0.24759863
L 3
23 20.9642000000 0.80062852 2.57359222
24 4.8033100000 2.12741989 2.40824822
25 1.4593300000 -0.00286791 1.86528133
L 1
26 0.4834560000 0.41321665 0.57462733
L 1
27 0.1455850000 0.16797613 0.12818461
L 1
28 0.0438000000 0.06823633 0.02856161
D 1
29 2.5040000000 8.20388425
D 1
30 0.6260000000 0.72512777
D 1
31 0.1565000000 0.06409285
F 1
32 0.8000000000 0.89105994
A03H3 3.0863202017 0.0007168304 0.0000000000 1.0
S 3
33 33.8650000000 0.25506932
34 5.0947900000 0.46010866
35 1.1587900000 0.67832145
S 1
36 0.3258400000 0.30737135
S 1
37 0.1027410000 0.12933556
S 1
38 0.0360000000 0.05890294
P 1
39 1.5000000000 2.36621477
P 1
40 0.3750000000 0.41829163
STOP
MULTIPLICITY 1
STOP
PROJECTION WAVEFUNCTION 5 100
1 1-4.42307704E-02-7.64012646E-02 8.89186103E-02 8.29395151E-02 1.36861541E-01
1 2 1.97624773E-01 1.37568653E-01 1.24190062E-01 2.04931995E-01 1.91318208E-01
1 3 1.09161175E-01 1.22077004E-01 2.01441998E-01 3.29377425E-02 1.14878628E-02
1 4 1.09781299E-02 1.81160494E-02-4.43163591E-04-4.12460708E-03-4.12428900E-03
1 5 1.76336660E-03 2.91015536E-03-3.02991448E-07 1.90351584E-02-1.73264694E-02
1 6-1.73250638E-02 1.15553885E-02 1.90722658E-02-1.33909253E-06 9.95354577E-03
1 7-1.39470923E-02-1.39439734E-02 1.93889966E-02 3.19954298E-02-2.97101037E-06
1 8 9.94634726E-03 6.89112714E-04 1.13582967E-03 3.54035517E-03 5.84444028E-03
1 9-3.11004783E-03 5.07958668E-04-3.10954711E-03 3.08180455E-04-4.77272128E-07
1 10-4.59835689E-02-7.88560255E-02-8.35864194E-02 7.39922008E-02 1.22086965E-01
1 11 1.76801748E-01-7.93786754E-02 1.13410768E-01 1.87135909E-01-5.14548738E-03
1 12 1.90516615E-02 6.92010412E-02 1.14195937E-01-1.23263236E-02 6.33056228E-03
1 13 6.49334878E-03 1.07137143E-02 1.50656412E-03-4.70573954E-03-4.70600489E-03
1 14-2.32537975E-03-3.83586435E-03 2.52777177E-07-1.12344255E-02-1.49745674E-02
1 15-1.49776540E-02-1.32028498E-02-2.17829648E-02 2.94040026E-06-2.34547511E-02
1 16-6.03866400E-03-6.04107566E-03 7.33650671E-03 1.21048846E-02 2.29744345E-06
1 17-1.19537590E-03-5.46465024E-04-9.02296095E-04 6.14701238E-03 1.01424080E-02
1 18-3.82369678E-04-4.03518609E-04-3.83029530E-04-2.44386874E-04 6.28373049E-07
1 19-6.01561564E-03-7.96729258E-03-3.34740296E-03-3.24947189E-03 5.25006158E-05
1 20 1.83403997E-03 3.02551060E-03-1.87199136E-03 3.16643754E-03 5.22625999E-03
2 1 1.13788112E-02 1.96975957E-02-3.19965448E-02 4.01470586E-06-3.18120970E-11
2 2-5.78064788E-02-5.45327611E-02 5.77724947E-06-4.76343972E-11-9.03380111E-02
2 3-5.64981533E-02 6.22901297E-06-8.60602214E-11 3.50950607E-02 6.35048878E-03
2 4-3.73112936E-06-6.38869683E-12-5.19798871E-04 7.72044933E-04 7.72045013E-04
2 5 4.68477410E-07-6.76435964E-13 1.25712437E-16-1.11349836E-02 4.50886298E-03
2 6 4.50886267E-03 2.30545975E-06-4.43318440E-12 5.55595169E-16-6.27113807E-03
2 7 4.47377607E-03 4.47377650E-03 2.52587827E-06-2.36040159E-11 1.23268480E-15
2 8-4.94879003E-03-6.40483912E-07-2.64006789E-13 6.93354319E-07-1.35850487E-12
2 9 1.94814785E-03-1.18064136E-13 1.94814749E-03-2.86432973E-07 1.98022230E-16
2 10-6.91308866E-02-1.23515939E-01 1.57547866E-01 3.10955104E-05-2.83777910E-11
2 11 3.21604196E-01 2.23496821E-01 4.63135349E-05-4.34976471E-11 3.53777178E-01
2 12 8.25964363E-02 1.44695143E-05-4.62354497E-12 9.13159638E-03 1.14789933E-02
2 13 1.89626520E-06-2.49066404E-12-2.80036416E-03-7.94044373E-03-7.94044487E-03
2 14 3.51373038E-06 8.91646469E-13-1.04878323E-16 2.59590980E-02-2.66125467E-02
2 15-2.66125530E-02 1.75971659E-05 5.06333577E-12-1.21998454E-15-8.12999528E-03
2 16-3.82292921E-02-3.82292937E-02 7.46212822E-06-2.66579569E-11-9.53219032E-16
2 17 4.60024616E-03-2.91332719E-06 2.09732910E-13 8.50778863E-06-2.35751096E-12
2 18-3.62603541E-03 9.38133036E-14-3.62603814E-03-1.30288000E-06-2.60714643E-16
2 19 1.84198456E-01 2.41558536E-01 3.80346580E-02-9.02726596E-03-1.34635339E-02
2 20-6.42269422E-06-7.03273455E-13-1.56216639E-02-9.02022871E-06-1.21490411E-12
3 1-8.91972316E-02-1.63592709E-01-1.93137813E-01 3.32408440E-06-2.37636793E-11
3 2 4.25765357E-01-2.90787565E-01 4.44343216E-06-3.55829614E-11 3.09363165E-01
3 3-3.54833295E-01 1.87181038E-05-5.18282418E-11 7.00965341E-02-3.10564558E-02
3 4-1.48706660E-06-1.25178815E-11-1.07746732E-02-7.78956167E-03-7.78956159E-03
3 5 3.45070177E-07-5.05298210E-13 1.30279769E-16-5.32509837E-02-2.04074536E-02
3 6-2.04074534E-02 2.55581047E-06-3.31161241E-12 5.75780820E-16-1.16268974E-01
3 7-6.93779305E-02-6.93779295E-02 4.92743001E-06-1.45334697E-11 1.27747019E-15
3 8-8.31796289E-03-6.56115105E-07-1.97209833E-13 1.23910867E-06-1.01482020E-12
3 9 1.32912488E-03-8.81902672E-14 1.32912531E-03-2.93423591E-07 2.05216691E-16
3 10 2.51292640E-02 4.63324784E-02 5.04912156E-02-3.04831953E-06-2.11981800E-11
3 11-1.17609542E-01 5.07403840E-02-1.62197779E-06-3.24926535E-11 2.57393410E-01
3 12-1.52852846E-01 1.37385114E-05 2.87167456E-12 1.00188920E-02 2.32868269E-02
3 13 3.98162498E-06-1.86077167E-12 3.73050366E-04 2.46790497E-03 2.46790497E-03
3 14 4.67838882E-07 6.66086212E-13-1.08688718E-16 2.53632941E-02 5.11698161E-03
3 15 5.11698165E-03 1.98437914E-06 3.78238665E-12-1.26430850E-15 7.43324001E-02
3 16-1.78552053E-02-1.78552058E-02 1.75356139E-06-1.93126998E-11-9.87850986E-16
3 17-4.70134738E-03-9.81729070E-08 1.56672874E-13 1.03273397E-06-1.76107019E-12
3 18-4.62150744E-04 7.00914518E-14-4.62150748E-04-4.39041277E-08-2.70186818E-16
3 19 1.02373343E-02-1.42498312E-03-1.84528287E-03-1.67957182E-02 4.66541482E-04
3 20-7.74499224E-07-5.25361852E-13 5.28615713E-03 5.79316174E-06-9.07608833E-13
4 1-4.42304821E-02-7.64007314E-02 8.89176980E-02 7.70427782E-02-1.40266024E-01
4 2 1.97623447E-01 1.37567350E-01 1.15360481E-01-2.10029755E-01 1.91319115E-01
4 3 1.09160362E-01 1.13397790E-01-2.06452944E-01 3.29380463E-02 1.14883534E-02
4 4 1.01975925E-02-1.85666930E-02-4.43163942E-04-4.12454840E-03-4.12425294E-03
4 5 1.63798133E-03-2.98254657E-03 3.10527726E-07 1.90351038E-02-1.73262267E-02
4 6-1.73249211E-02 1.07336520E-02-1.95466956E-02 1.37239965E-06 9.95356013E-03
4 7-1.39464226E-02-1.39435254E-02 1.80104599E-02-3.27913282E-02 3.04490803E-06
4 8 9.94626758E-03 6.40175033E-04-1.16408386E-03 3.28854501E-03-5.98982294E-03
4 9-3.10998471E-03-5.20594332E-04-3.10951960E-03 2.86294867E-04 4.89143273E-07
4 10-4.59838708E-02-7.88566056E-02-8.35857768E-02 6.87320323E-02-1.25123925E-01
4 11 1.76803336E-01-7.93778370E-02 1.05347938E-01-1.91790986E-01-5.14518248E-03
4 12 1.90529936E-02 6.42808608E-02-1.17036604E-01-1.23276600E-02 6.32952933E-03
4 13 6.03174332E-03-1.09802220E-02 1.50651655E-03-4.70577844E-03-4.70602493E-03
4 14-2.16010993E-03 3.93128292E-03-2.59064479E-07-1.12345557E-02-1.49747652E-02
4 15-1.49776324E-02-1.22643217E-02 2.23248243E-02-3.01353655E-06-2.34570034E-02
4 16-6.03884497E-03-6.04108521E-03 6.81496194E-03-1.24059981E-02-2.35458754E-06
4 17-1.19537650E-03-5.07589272E-04 9.24741051E-04 5.71002244E-03-1.03947042E-02
4 18-3.82413955E-04 4.13556287E-04-3.83026918E-04-2.27001089E-04-6.44002512E-07
4 19-6.01602347E-03-7.96682036E-03-3.34510163E-03-3.24844452E-03 5.25242722E-05
4 20 1.70368457E-03-3.10077132E-03-1.87186476E-03 2.94126180E-03-5.35626518E-03
5 1-4.42188904E-02-7.63792877E-02 8.88810145E-02-1.60008352E-01 3.40448292E-03
5 2 1.97570116E-01 1.37514951E-01-2.39592127E-01 5.09776136E-03 1.91355536E-01
5 3 1.09127651E-01-2.35510001E-01 5.01094638E-03 3.29502532E-02 1.15080755E-02
5 4-2.11803171E-02 4.50643627E-04-4.43178218E-04-4.12218907E-03-4.12280258E-03
5 5-3.40255539E-03 7.23912221E-05-7.53627830E-09 1.90329050E-02-1.73164700E-02
5 6-1.73191817E-02-2.23004804E-02 4.74429869E-04-3.33071247E-08 9.95413439E-03
5 7-1.39194991E-02-1.39255149E-02-3.74072571E-02 7.95898503E-04-7.38976664E-08
5 8 9.94306298E-03-1.32713891E-03 2.82541954E-05-6.83432180E-03 1.45382676E-04
5 9-3.10744668E-03 1.26356653E-05-3.10841338E-03-5.93514335E-04-1.18711455E-08
5 10-4.59960057E-02-7.88799208E-02-8.35599323E-02-1.42728800E-01 3.03695973E-03
5 11 1.76867127E-01-7.93441233E-02-2.18780967E-01 4.65507697E-03-5.13291571E-03
5 12 1.91065394E-02-1.33512314E-01 2.84066739E-03-1.23813803E-02 6.28800347E-03
5 13-1.25249772E-02 2.66507716E-04 1.50460401E-03-4.70734206E-03-4.70683021E-03
5 14 4.48380179E-03-9.54185849E-05 6.28730336E-09-1.12397882E-02-1.49827165E-02
5 15-1.49767625E-02 2.54648763E-02-5.41859538E-04 7.31363039E-08-2.35475433E-02
5 16-6.04612010E-03-6.04146800E-03-1.41513423E-02 3.01113621E-04 5.71440986E-08
5 17-1.19540063E-03 1.05523118E-03-2.24449587E-05-1.18571443E-02 2.52296259E-04
5 18-3.84194095E-04-1.00376787E-05-3.82921939E-04 4.71914282E-04 1.56294648E-08
5 19-6.03241528E-03-7.94783317E-03-3.25258619E-03-3.20714559E-03 5.34751413E-05
5 20-3.53665352E-03 7.52607273E-05-1.86677470E-03-6.11089137E-03 1.30005205E-04
FOCK MATRIX ELEMENTS
-0.7174646139 -0.0414295159 -0.8124277434 -0.1025527685 >
0.0293366720 -0.6493283343 -0.2247034396 -0.0414289672 >
-0.1025523256 -0.7174635250 -0.2246815288 -0.0414069056 >
-0.1025345088 -0.2246809843 -0.7174197041
LMO CENTROIDS
CT1 -0.1139137761 0.2997113443 0.4945812992
CT2 2.3507763218 0.0003002907 -0.0000000001
CT3 -1.8233615358 0.0000557813 -0.0000000001
CT4 -0.1139127885 0.2784029429 -0.5068857290
CT5 -0.1138729468 -0.5783098304 0.0123044300
STOP
SCREEN2 (FROM VDWSCL= 0.700)
A01N1 1.000000000 1.808717011
A02C2 1.000000000 1.684067392
A03H3 1.000000000 2.092973312
A04D4 1.000000000 10.00000000
BO21 1.000000000 1.724451081
BO32 1.000000000 1.953423550
STOP
$END
|