diff --git a/.DS_Store b/.DS_Store
new file mode 100644
index 0000000..5b95c66
Binary files /dev/null and b/.DS_Store differ
diff --git a/12546/.DS_Store b/12546/.DS_Store
new file mode 100644
index 0000000..52813f6
Binary files /dev/null and b/12546/.DS_Store differ
diff --git a/12546/Answer/.DS_Store b/12546/Answer/.DS_Store
new file mode 100644
index 0000000..b8c420e
Binary files /dev/null and b/12546/Answer/.DS_Store differ
diff --git a/12546/Question/.DS_Store b/12546/Question/.DS_Store
new file mode 100644
index 0000000..c65a64b
Binary files /dev/null and b/12546/Question/.DS_Store differ
diff --git a/12546/Question/STO-3G/mol.GssOrb b/12546/Question/STO-3G/mol.GssOrb
new file mode 100644
index 0000000..f3cba5c
--- /dev/null
+++ b/12546/Question/STO-3G/mol.GssOrb
@@ -0,0 +1,111 @@
+#INPORB 2.2
+#INFO
+*Guess orbitals
+ 0 1 0
+ 17
+ 17
+*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
+#ORB
+* ORBITAL 1 1
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+ -1.81645409113251E-17 -1.48976585163109E-05
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+ 1.05281037440421E-16 -2.06323030661013E-01
+#OCC
+* OCCUPATION NUMBERS
+ 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
+ 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
+ 2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
+ 0.00000000000000E+00 0.00000000000000E+00
+#OCHR
+* OCCUPATION NUMBERS (HUMAN-READABLE)
+ 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
+ 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+#ONE
+* ONE ELECTRON ENERGIES
+ -2.0679E+01 -2.0678E+01 -1.1334E+01 -1.6711E+00 -1.4290E+00 -9.2060E-01 -7.3805E-01 -7.2761E-01 -6.9094E-01 -6.3463E-01
+ -6.1165E-01 -5.7775E-01 -3.5525E-01 -2.3841E-01 -2.1419E-01 -1.6721E-01 -1.5426E-01
+#INDEX
+* 1234567890
+0 iiiiiiiiii
+1 iisssss
diff --git a/12546/Question/STO-3G/mol.RasOrb b/12546/Question/STO-3G/mol.RasOrb
new file mode 100644
index 0000000..971b91d
--- /dev/null
+++ b/12546/Question/STO-3G/mol.RasOrb
@@ -0,0 +1,114 @@
+#INPORB 2.2
+#INFO
+* RASSCF canonical orbitals for CASPT2
+ 0 1 0
+ 17
+ 17
+*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
+#EXTRAS
+* ACTIVE TWO-EL ENERGY
+ 0.000000000000E+00
+#ORB
+* ORBITAL 1 1
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+ 4.24194236770355E-17 4.66538913516106E-04
+* ORBITAL 1 2
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+ -2.23024050187803E-01 6.83828226263827E-02 -5.09251095841880E-01 1.04325279873984E+00 -2.02644378992503E-17
+ -6.65373311601793E-01 1.46559541417880E-02 -1.07949170630446E-01 1.11191168955517E-01 -6.42178537016515E-17
+ 3.45201005894107E-01 -1.38412536004454E-01 -1.12436226885312E-01 8.62572480501959E-01 7.33663997034156E-01
+ 1.49241352433949E-16 -5.14472205898364E-01
+#OCC
+* OCCUPATION NUMBERS
+ 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
+ 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
+ 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
+ 1.00000000000000E+00 1.00000000000000E+00
+#OCHR
+* OCCUPATION NUMBERS (HUMAN-READABLE)
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+#ONE
+* ONE ELECTRON ENERGIES
+ -2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
+ -3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
+#INDEX
+* 1234567890
+0 iiiiiiiiii
+1 iisssss
diff --git a/12546/Question/STO-3G/mol.RasOrb.1 b/12546/Question/STO-3G/mol.RasOrb.1
new file mode 100644
index 0000000..6bab687
--- /dev/null
+++ b/12546/Question/STO-3G/mol.RasOrb.1
@@ -0,0 +1,111 @@
+#INPORB 2.2
+#INFO
+* RASSCF natural orbitals for root number 1 E= -186.215198427701
+ 0 1 0
+ 17
+ 17
+*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
+#ORB
+* ORBITAL 1 1
+ 2.79044727510516E-04 4.99705665801086E-04 -4.91007114073153E-03 -4.52258539100379E-03 -5.07600061953917E-17
+ -1.68190224897095E-03 9.94088210850418E-01 2.67644642716997E-02 -3.93738800817419E-03 2.73518470709943E-17
+ 1.97020240455085E-03 -5.80977545307414E-03 7.75774609281142E-04 2.31006893178496E-04 4.17012469853535E-04
+ 4.24194236770356E-17 4.66538913516141E-04
+* ORBITAL 1 2
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+ -3.77743808419182E-03 -8.49668263860192E-04 2.63342872127584E-04 -3.01781818336270E-04 -3.76491572707501E-17
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+ -6.01587019787010E-17 -3.29535530037359E-03
+* ORBITAL 1 3
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+* ORBITAL 1 17
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+ 1.49241352433949E-16 -5.14472205898364E-01
+#OCC
+* OCCUPATION NUMBERS
+ 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
+ 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
+ 2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
+ 0.00000000000000E+00 0.00000000000000E+00
+#OCHR
+* OCCUPATION NUMBERS (HUMAN-READABLE)
+ 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
+ 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+#ONE
+* ONE ELECTRON ENERGIES
+ -2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
+ -3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
+#INDEX
+* 1234567890
+0 iiiiiiiiii
+1 iisssss
diff --git a/12546/Question/STO-3G/mol.SpdOrb.1 b/12546/Question/STO-3G/mol.SpdOrb.1
new file mode 100644
index 0000000..eec40cc
--- /dev/null
+++ b/12546/Question/STO-3G/mol.SpdOrb.1
@@ -0,0 +1,111 @@
+#INPORB 2.2
+#INFO
+* RASSCF spin density orbitals for root number 1
+ 0 1 0
+ 17
+ 17
+*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
+#ORB
+* ORBITAL 1 1
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+ 4.24194236770355E-17 4.66538913516106E-04
+* ORBITAL 1 2
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+* ORBITAL 1 3
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+#OCC
+* OCCUPATION NUMBERS
+ 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
+ 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
+ 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
+ 0.00000000000000E+00 0.00000000000000E+00
+#OCHR
+* OCCUPATION NUMBERS (HUMAN-READABLE)
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+#ONE
+* ONE ELECTRON ENERGIES
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+ 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
+#INDEX
+* 1234567890
+0 iiiiiiiiii
+1 iisssss
diff --git a/12546/Question/STO-3G/mol.UhfOrb b/12546/Question/STO-3G/mol.UhfOrb
new file mode 100644
index 0000000..fb02d91
--- /dev/null
+++ b/12546/Question/STO-3G/mol.UhfOrb
@@ -0,0 +1,211 @@
+#INPORB 2.2
+#INFO
+* UHF orbitals
+ 1 1 4
+ 17
+ 17
+*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
+#ORB
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+* ORBITAL 1 16
+ 5.60989583240524E-01 -6.10293985982023E-02 3.20872251899991E-01 6.35984201224683E-01 -1.39186985349495E-17
+ 8.98342022085404E-01 6.46770663522132E-02 -4.28575067304300E-01 6.77571909638983E-01 1.81792409040936E-17
+ 3.16689565669541E-01 -2.18484332361830E-01 1.85103439537441E-02 -1.24686816196374E-01 -3.18827371526540E-01
+ 1.07131155825206E-16 -2.02450673368730E-01
+* ORBITAL 1 17
+ -2.23023609629137E-01 6.83829854966074E-02 -5.09251955745975E-01 1.04325278589059E+00 -2.02644428934497E-17
+ -6.65373373783464E-01 1.46559092305795E-02 -1.07948920046540E-01 1.11190811272065E-01 -6.42177666602929E-17
+ 3.45200636335192E-01 -1.38412450499180E-01 -1.12436301043054E-01 8.62572909295755E-01 7.33663749677633E-01
+ 1.49241403026997E-16 -5.14472385813223E-01
+#OCC
+* OCCUPATION NUMBERS
+ 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
+ 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
+ 1.00000000000000E+00 1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
+ 0.00000000000000E+00 0.00000000000000E+00
+#UOCC
+* Beta OCCUPATION NUMBERS
+ 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
+ 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
+ 1.00000000000000E+00 1.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
+ 0.00000000000000E+00 0.00000000000000E+00
+#OCHR
+* OCCUPATION NUMBERS (HUMAN-READABLE)
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+#UOCHR
+* Beta OCCUPATION NUMBERS (HUMAN-READABLE)
+ 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+ 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+#ONE
+* ONE ELECTRON ENERGIES
+ -2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
+ -3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
+#UONE
+* Beta ONE ELECTRON ENERGIES
+ -2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
+ -3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
+#INDEX
+* 1234567890
+0 iiiiiiiiii
+1 iisssss
diff --git a/12546/Question/STO-3G/mol.UnaOrb b/12546/Question/STO-3G/mol.UnaOrb
new file mode 100644
index 0000000..ca9f47e
--- /dev/null
+++ b/12546/Question/STO-3G/mol.UnaOrb
@@ -0,0 +1,111 @@
+#INPORB 2.2
+#INFO
+*UHF natural orbitals
+ 0 1 6
+ 17
+ 17
+*BC:HOST pilogin3.pi.sjtu.edu.cn PID 2800702 DATE Mon Mar 11 12:36:32 2024
+#ORB
+* ORBITAL 1 1
+ 2.79040422692919E-04 4.99743759782964E-04 -4.91008891441412E-03 -4.52259550119659E-03 -5.07600077648733E-17
+ -1.68190730870761E-03 9.94088215608823E-01 2.67644527074757E-02 -3.93738293508300E-03 2.73518462984026E-17
+ 1.97021149583751E-03 -5.80978734399967E-03 7.75780919940217E-04 2.31015125358081E-04 4.17021824893218E-04
+ 4.24194283139517E-17 4.66547369930829E-04
+* ORBITAL 1 2
+ 1.63855080851351E-04 5.24007740162032E-04 -7.54093314943783E-03 5.42550463060086E-03 -8.36422111922834E-18
+ -3.77743180687419E-03 -8.49675860556728E-04 2.63334117720150E-04 -3.01754964467687E-04 -3.76491834320012E-17
+ 4.50284654588192E-04 -1.03315715983656E-04 9.94216399027616E-01 2.64608877967213E-02 4.95889083851804E-03
+ -6.01586904939308E-17 -3.29528577040705E-03
+* ORBITAL 1 3
+ -6.53776368579713E-03 9.92725701347547E-01 3.18165389202107E-02 -1.76465270141007E-04 -4.95515651878153E-18
+ 2.69190140223656E-04 3.07570243767545E-04 -4.41148077238943E-03 2.25115583672724E-03 -5.33683655496018E-17
+ 1.22933439849349E-03 -1.52482053420088E-03 7.40856582259999E-05 -5.57491806933192E-03 -1.19649473678872E-03
+ 7.04690260494522E-17 7.06320314216434E-04
+* ORBITAL 1 4
+ -3.24618571534010E-02 1.32299832744796E-01 -2.99205991526210E-01 2.28473377205749E-03 -3.36324687730779E-17
+ -9.17571614356820E-02 1.63432669530311E-01 -5.74780702876047E-01 1.11644414541489E-01 5.00382286753356E-17
+ -3.25842677883838E-02 -8.79443587716014E-02 1.33332462764391E-01 -4.53769201504010E-01 -1.09814346823602E-01
+ 6.84607241720937E-17 5.96743694088811E-02
+* ORBITAL 1 5
+ -1.04005381195374E-02 4.30311293059621E-02 -9.52384815661315E-02 2.09319686522642E-01 1.06656237798175E-17
+ -5.00056057521806E-02 -1.59415422441442E-01 5.76466485548820E-01 -5.76704692518455E-02 -4.26542342337676E-17
+ 4.28438791671970E-02 1.02254844528571E-01 1.74385327963032E-01 -6.10779734490844E-01 -9.89353315620226E-02
+ -2.70701304647250E-17 7.45233002567092E-02
+* ORBITAL 1 6
+ 2.81857114369920E-01 -1.57211335255565E-01 5.08991034621976E-01 1.31602684917329E-01 -1.00419836842356E-17
+ -2.24934879953988E-01 3.79266736238294E-02 -1.63739295768566E-01 -1.77940402996540E-01 -1.77361804279778E-17
+ -3.13035447662526E-01 -2.58051909008009E-01 6.92516675926000E-02 -2.93258400530670E-01 5.31991712588439E-02
+ -3.63363743493259E-17 -1.15095147780427E-01
+* ORBITAL 1 7
+ -2.68154240112355E-01 -1.04557445468726E-02 5.40987485613349E-02 2.85254285533238E-01 9.53682411021443E-17
+ 4.31342844520015E-01 3.64844789593296E-02 -1.80576649355755E-01 -4.06060137466100E-01 1.58591563308533E-17
+ -1.92004581486980E-01 -2.06744495889427E-01 4.56072412758612E-03 -2.17385124965162E-02 2.24309600413710E-01
+ -9.93427337010418E-17 2.88979552742796E-01
+* ORBITAL 1 8
+ -2.85786192546333E-02 7.85078504297769E-02 -2.57423263318922E-01 2.32423545709993E-01 -5.01700898917156E-17
+ -1.57529689970407E-01 -6.34544614353911E-02 3.08539424837883E-01 1.84780036790752E-01 7.33756699834424E-17
+ -4.07259379912714E-01 -2.59647672792359E-01 -1.08446551832586E-01 5.48795569361643E-01 -4.25492998696739E-01
+ 4.17782746810813E-17 2.32951797073474E-01
+* ORBITAL 1 9
+ -1.21133212175940E-16 -2.79993984226794E-17 1.72262814895025E-16 -6.12554689049550E-17 5.19428850442140E-01
+ -1.04029726517678E-16 -2.07004641361296E-17 6.92150130985192E-17 1.19182569522344E-17 6.25009695995268E-01
+ 4.40119154098680E-17 -3.28565191356774E-17 7.56968764178520E-17 -7.42234694447508E-17 1.98318106055814E-17
+ 3.83209771895701E-01 5.50143500156680E-17
+* ORBITAL 1 10
+ -2.44501111086395E-01 2.52548486841793E-03 -1.36063113603457E-02 -2.49630531748775E-01 -4.38171896208807E-17
+ 1.93184092742003E-01 -7.70230575875161E-02 4.06297949122200E-01 4.32766512667966E-01 -5.94079912571628E-17
+ -3.96149481009894E-01 -2.86553981637922E-01 4.49293769727122E-02 -2.53668067739368E-01 3.41525572781686E-01
+ 1.03997389576890E-16 -3.37240380568778E-01
+* ORBITAL 1 11
+ -3.79159864699463E-17 -9.66068633582820E-17 1.03382787147352E-16 -1.35501449565896E-16 2.90649561443235E-01
+ 2.11263053820809E-17 7.77780251027355E-18 1.28619495021272E-18 -1.16129091387535E-16 -7.23918770705831E-01
+ -2.84314124270081E-17 2.67827052738253E-18 2.44880602192597E-17 -7.41800152795014E-17 -1.48495059127142E-16
+ 6.22094985280505E-01 1.20768601381264E-16
+* ORBITAL 1 12
+ 3.02589266517611E-01 -7.30284119769008E-03 1.06424261197330E-02 -2.80930636316348E-02 1.94279523711158E-17
+ -8.69988966006533E-02 3.17991044126170E-03 -2.12582394600134E-02 3.99805881479221E-01 -6.48355317501458E-17
+ -2.66512507316411E-03 5.88871795989575E-02 3.32960953455356E-03 -1.36486512517173E-02 5.08684673569472E-01
+ -1.61777038128832E-17 7.18175691289860E-01
+* ORBITAL 1 13
+ -5.48660735744590E-17 -5.61675630958045E-17 1.13700307447250E-16 -7.20454943808614E-17 -8.50073114208922E-01
+ 1.92669539256339E-17 -6.17527026159098E-17 -1.83632952900003E-17 -1.23048623743136E-16 3.35319728168754E-01
+ -3.65852094310552E-17 9.05082289170134E-17 4.53325481197355E-17 -7.96171768175462E-17 9.77649555608527E-18
+ 7.18000037961271E-01 1.18749103256993E-16
+* ORBITAL 1 14
+ 5.64066883405683E-01 1.04251210385936E-01 -6.05083502240220E-01 -3.01444040203073E-01 -3.72445323668468E-17
+ 1.78601980403209E-01 -1.19098085370456E-01 7.81173480516631E-01 -3.53800952990166E-01 2.73778973319160E-17
+ 5.49245329700861E-01 -9.65332203399146E-01 -1.03913766177573E-02 4.00868370190012E-02 8.15977259894706E-02
+ 3.86397038961685E-17 2.88945927488212E-02
+* ORBITAL 1 15
+ 9.30907548102653E-01 1.80815866909465E-01 -1.13321850025623E+00 2.70105930966439E-02 6.55036247846029E-17
+ 3.98984583514703E-01 1.05557949387862E-02 -8.95134060537440E-02 -2.58728017695428E-01 4.72315222061066E-17
+ -5.77851314977577E-01 5.72095789562910E-01 -3.97658777387405E-02 2.58626789272498E-01 2.27986791929610E-01
+ 8.41234848243622E-17 -2.96859937914347E-01
+* ORBITAL 1 16
+ 5.60985135322096E-01 -6.10346112833836E-02 3.20908522106811E-01 6.35942091176794E-01 -1.39188446144538E-17
+ 8.98362770565709E-01 6.46768055668838E-02 -4.28572289223789E-01 6.77573235240502E-01 1.81812379051228E-17
+ 3.16679674532330E-01 -2.18482288202643E-01 1.85153518696627E-02 -1.24724763312408E-01 -3.18860938004371E-01
+ 1.07124359352982E-16 -2.02427510400311E-01
+* ORBITAL 1 17
+ -2.23004791964941E-01 6.83794864928758E-02 -5.09233328419966E-01 1.04327770303896E+00 -2.02654556206717E-17
+ -6.65338755414456E-01 1.46582735532573E-02 -1.07964481032297E-01 1.11218665413946E-01 -6.42172687165843E-17
+ 3.45217220502801E-01 -1.38426266255376E-01 -1.12435255050890E-01 8.62566018962564E-01 7.33649751729350E-01
+ 1.49245392412494E-16 -5.14480201703389E-01
+#OCC
+* OCCUPATION NUMBERS
+ 2.00000100000004E+00 2.00000050000005E+00 2.00000025000005E+00 2.00000012500005E+00 2.00000006250002E+00
+ 2.00000003125003E+00 2.00000001562502E+00 2.00000000781252E+00 2.00000000390625E+00 2.00000000195314E+00
+ 2.00000000097656E+00 2.00000000048830E+00 2.44140693772543E-10 1.22070216013710E-10 6.10340004736746E-11
+ 3.05174182383982E-11 1.52577882759067E-11
+#OCHR
+* OCCUPATION NUMBERS (HUMAN-READABLE)
+ 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
+ 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+#ONE
+* ONE ELECTRON ENERGIES
+ -2.0324E+01 -2.0274E+01 -1.1184E+01 -1.4004E+00 -1.2954E+00 -8.1003E-01 -6.3946E-01 -5.9955E-01 -5.4945E-01 -4.7449E-01
+ -3.6486E-01 -3.6093E-01 3.0736E-01 5.6783E-01 6.7550E-01 7.3085E-01 9.7453E-01
+#INDEX
+* 1234567890
+0 iiiiiiiiii
+1 iisssss
diff --git a/12546/Question/STO-3G/mol.err b/12546/Question/STO-3G/mol.err
new file mode 100644
index 0000000..c71048e
--- /dev/null
+++ b/12546/Question/STO-3G/mol.err
@@ -0,0 +1,25 @@
+Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
+corrupted double-linked list
+
+Program received signal SIGABRT: Process abort signal.
+
+Backtrace for this error:
+#0 0x7f494701f171 in ???
+#1 0x7f494701e313 in ???
+#2 0x7f494604eb1f in ???
+#3 0x7f494604ea9f in ???
+#4 0x7f4946021e04 in ???
+#5 0x7f4946091036 in ???
+#6 0x7f494609819b in ???
+#7 0x7f49460989db in ???
+#8 0x7f494609b55a in ???
+#9 0x7f494609c6cd in ???
+#10 0x7f494701e608 in ???
+#11 0x7f494721b047 in ???
+#12 0x7f494722b03f in ???
+#13 0x435762 in ???
+#14 0x42146e in ???
+#15 0x402460 in ???
+#16 0x7f494603acf2 in ???
+#17 0x4024ad in ???
+#18 0xffffffffffffffff in ???
diff --git a/12546/Question/STO-3G/mol.guessorb.molden b/12546/Question/STO-3G/mol.guessorb.molden
new file mode 100644
index 0000000..1a1c889
--- /dev/null
+++ b/12546/Question/STO-3G/mol.guessorb.molden
@@ -0,0 +1,428 @@
+[Molden Format]
+[N_Atoms]
+ 5
+[Atoms] (AU)
+H1 1 1 0.00000000 0.00000000 0.00000000
+C1 2 6 0.00000000 0.00000000 2.07302956
+O1 3 8 2.36933580 0.00000000 2.98253236
+H2 4 1 2.21883002 0.00000000 4.81316966
+O2 5 8 -1.88089831 0.00000000 3.34649345
+[Charge] (Mulliken)
+ 0.0000000000000000
+ 0.0000000000000000
+ 0.0000000000000000
+ 0.0000000000000000
+ 0.0000000000000000
+[GTO] (AU)
+ 1
+ s 3
+ 3.425250914E+00 1.543289673E-01
+ 6.239137298E-01 5.353281423E-01
+ 1.688554040E-01 4.446345422E-01
+
+ 2
+ s 3
+ 7.161683735E+01 1.543289673E-01
+ 1.304509632E+01 5.353281423E-01
+ 3.530512160E+00 4.446345422E-01
+ s 3
+ 2.941249355E+00 -9.996722919E-02
+ 6.834830964E-01 3.995128261E-01
+ 2.222899159E-01 7.001154689E-01
+ p 3
+ 2.941249355E+00 1.559162750E-01
+ 6.834830964E-01 6.076837186E-01
+ 2.222899159E-01 3.919573931E-01
+
+ 3
+ s 3
+ 1.307093214E+02 1.543289673E-01
+ 2.380886605E+01 5.353281423E-01
+ 6.443608313E+00 4.446345422E-01
+ s 3
+ 5.033151319E+00 -9.996722919E-02
+ 1.169596125E+00 3.995128261E-01
+ 3.803889600E-01 7.001154689E-01
+ p 3
+ 5.033151319E+00 1.559162750E-01
+ 1.169596125E+00 6.076837186E-01
+ 3.803889600E-01 3.919573931E-01
+
+ 4
+ s 3
+ 3.425250914E+00 1.543289673E-01
+ 6.239137298E-01 5.353281423E-01
+ 1.688554040E-01 4.446345422E-01
+
+ 5
+ s 3
+ 1.307093214E+02 1.543289673E-01
+ 2.380886605E+01 5.353281423E-01
+ 6.443608313E+00 4.446345422E-01
+ s 3
+ 5.033151319E+00 -9.996722919E-02
+ 1.169596125E+00 3.995128261E-01
+ 3.803889600E-01 7.001154689E-01
+ p 3
+ 5.033151319E+00 1.559162750E-01
+ 1.169596125E+00 6.076837186E-01
+ 3.803889600E-01 3.919573931E-01
+
+[MO]
+Sym= 1a
+Ene= -20.6790
+Spin= Alpha
+Occup= 2.00000
+ 1 0.00022360
+ 2 0.00173283
+ 3 0.00205928
+ 4 -0.00011404
+ 5 -0.00000000
+ 6 0.00086075
+ 7 0.72313703
+ 8 0.01265116
+ 9 -0.00004553
+ 10 -0.00000000
+ 11 0.00001095
+ 12 0.00112596
+ 13 0.68420440
+ 14 0.01196902
+ 15 0.00005218
+ 16 -0.00000000
+ 17 -0.00001490
+Sym= 2a
+Ene= -20.6780
+Spin= Alpha
+Occup= 2.00000
+ 1 0.00000238
+ 2 0.00036791
+ 3 0.00037197
+ 4 -0.00159732
+ 5 0.00000000
+ 6 0.00033941
+ 7 -0.68425581
+ 8 -0.01190021
+ 9 -0.00001570
+ 10 -0.00000000
+ 11 -0.00000204
+ 12 -0.00095592
+ 13 0.72319276
+ 14 0.01257311
+ 15 -0.00001006
+ 16 0.00000000
+ 17 -0.00001257
+Sym= 3a
+Ene= -11.3340
+Spin= Alpha
+Occup= 2.00000
+ 1 0.00328852
+ 2 0.99346163
+ 3 0.02114781
+ 4 -0.00003443
+ 5 -0.00000000
+ 6 0.00005229
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+ 12 0.00072715
+ 13 -0.00503314
+ 14 0.00585339
+ 15 0.00331975
+ 16 0.00000000
+ 17 -0.00224637
+Sym= 4a
+Ene= -1.6711
+Spin= Alpha
+Occup= 2.00000
+ 1 0.08195814
+ 2 -0.14432447
+ 3 0.31418432
+ 4 0.01830472
+ 5 0.00000000
+ 6 0.06466599
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+ 8 0.56269454
+ 9 -0.06733628
+ 10 -0.00000000
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+ 13 -0.12694146
+ 14 0.43091045
+ 15 0.06958565
+ 16 0.00000000
+ 17 -0.02885980
+Sym= 5a
+Ene= -1.4290
+Spin= Alpha
+Occup= 2.00000
+ 1 0.02111099
+ 2 -0.04574072
+ 3 0.09374442
+ 4 -0.19232690
+ 5 0.00000000
+ 6 0.02837279
+ 7 0.14933787
+ 8 -0.53776859
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+ 10 -0.00000000
+ 11 -0.01672697
+ 12 -0.11912044
+ 13 -0.18751523
+ 14 0.67308105
+ 15 0.02866591
+ 16 0.00000000
+ 17 -0.04796887
+Sym= 6a
+Ene= -0.9206
+Spin= Alpha
+Occup= 2.00000
+ 1 -0.35704367
+ 2 0.13787236
+ 3 -0.39630654
+ 4 -0.06016268
+ 5 -0.00000000
+ 6 0.24913243
+ 7 -0.03578926
+ 8 0.14848328
+ 9 0.16467408
+ 10 -0.00000000
+ 11 0.34282639
+ 12 0.18958440
+ 13 -0.07125553
+ 14 0.30420612
+ 15 -0.07368396
+ 16 -0.00000000
+ 17 0.19161630
+Sym= 7a
+Ene= -0.7380
+Spin= Alpha
+Occup= 2.00000
+ 1 -0.08214930
+ 2 -0.06703040
+ 3 0.16735390
+ 4 -0.03371965
+ 5 0.00000000
+ 6 0.22474966
+ 7 0.06435882
+ 8 -0.31379480
+ 9 -0.42031315
+ 10 -0.00000000
+ 11 0.30999651
+ 12 0.11151308
+ 13 0.06686616
+ 14 -0.33972385
+ 15 0.57658912
+ 16 -0.00000000
+ 17 -0.08597150
+Sym= 8a
+Ene= -0.7276
+Spin= Alpha
+Occup= 2.00000
+ 1 -0.18812926
+ 2 0.01345639
+ 3 -0.03924677
+ 4 0.26576396
+ 5 -0.00000000
+ 6 0.19896115
+ 7 0.00066268
+ 8 -0.01116036
+ 9 -0.39796040
+ 10 -0.00000000
+ 11 -0.43496272
+ 12 -0.20002213
+ 13 -0.03483093
+ 14 0.18164633
+ 15 -0.00306862
+ 16 -0.00000000
+ 17 0.47812608
+Sym= 9a
+Ene= -0.6909
+Spin= Alpha
+Occup= 2.00000
+ 1 -0.00000000
+ 2 0.00000000
+ 3 -0.00000000
+ 4 0.00000000
+ 5 0.36249107
+ 6 0.00000000
+ 7 0.00000000
+ 8 -0.00000000
+ 9 -0.00000000
+ 10 0.50979882
+ 11 -0.00000000
+ 12 -0.00000000
+ 13 -0.00000000
+ 14 0.00000000
+ 15 -0.00000000
+ 16 0.66442586
+ 17 0.00000000
+Sym= 10a
+Ene= -0.6346
+Spin= Alpha
+Occup= 2.00000
+ 1 -0.21252699
+ 2 0.00353224
+ 3 -0.05350793
+ 4 -0.13936298
+ 5 0.00000000
+ 6 0.17452630
+ 7 -0.05148740
+ 8 0.27385024
+ 9 0.48829199
+ 10 -0.00000000
+ 11 -0.45289665
+ 12 -0.18868568
+ 13 0.01104685
+ 14 -0.08679830
+ 15 0.52838258
+ 16 0.00000000
+ 17 -0.18337255
+Sym= 11a
+Ene= -0.6117
+Spin= Alpha
+Occup= 2.00000
+ 1 0.00000000
+ 2 0.00000000
+ 3 0.00000000
+ 4 0.00000000
+ 5 0.00662438
+ 6 -0.00000000
+ 7 0.00000000
+ 8 -0.00000000
+ 9 -0.00000000
+ 10 -0.79839951
+ 11 0.00000000
+ 12 0.00000000
+ 13 -0.00000000
+ 14 -0.00000000
+ 15 -0.00000000
+ 16 0.60737986
+ 17 0.00000000
+Sym= 12a
+Ene= -0.5777
+Spin= Alpha
+Occup= 2.00000
+ 1 0.31876712
+ 2 -0.01731695
+ 3 0.08835328
+ 4 -0.01711912
+ 5 -0.00000000
+ 6 -0.18462194
+ 7 0.02504734
+ 8 -0.12094120
+ 9 0.35393592
+ 10 -0.00000000
+ 11 0.15007753
+ 12 0.07577523
+ 13 0.00371420
+ 14 -0.01138548
+ 15 0.37659248
+ 16 0.00000000
+ 17 0.76089355
+Sym= 13a
+Ene= -0.3553
+Spin= Alpha
+Occup= 0.00000
+ 1 0.00000000
+ 2 0.00000000
+ 3 0.00000000
+ 4 -0.00000000
+ 5 -0.97234980
+ 6 0.00000000
+ 7 -0.00000000
+ 8 0.00000000
+ 9 -0.00000000
+ 10 0.36027519
+ 11 -0.00000000
+ 12 0.00000000
+ 13 0.00000000
+ 14 -0.00000000
+ 15 -0.00000000
+ 16 0.48888028
+ 17 0.00000000
+Sym= 14a
+Ene= -0.2384
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.07145042
+ 2 -0.03043203
+ 3 0.17635226
+ 4 0.16869260
+ 5 -0.00000000
+ 6 0.10185082
+ 7 0.12516741
+ 8 -0.83077101
+ 9 0.20999200
+ 10 0.00000000
+ 11 -0.67896664
+ 12 1.15091741
+ 13 0.01047425
+ 14 -0.05801917
+ 15 -0.09342728
+ 16 -0.00000000
+ 17 -0.06086844
+Sym= 15a
+Ene= -0.2142
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.09222089
+ 2 -0.15585745
+ 3 0.91466494
+ 4 0.70033205
+ 5 -0.00000000
+ 6 0.54553072
+ 7 0.07735468
+ 8 -0.51135367
+ 9 0.69123198
+ 10 -0.00000000
+ 11 0.41567685
+ 12 -0.34178165
+ 13 0.03256149
+ 14 -0.20112903
+ 15 -0.31483099
+ 16 0.00000000
+ 17 -0.06965296
+Sym= 16a
+Ene= -0.1672
+Spin= Alpha
+Occup= 0.00000
+ 1 0.81993444
+ 2 0.16672441
+ 3 -1.11566095
+ 4 0.84870469
+ 5 -0.00000000
+ 6 0.21018546
+ 7 0.01341792
+ 8 -0.11469437
+ 9 0.05505557
+ 10 -0.00000000
+ 11 0.06510589
+ 12 0.01253868
+ 13 -0.09754256
+ 14 0.72721554
+ 15 0.46422662
+ 16 0.00000000
+ 17 -0.49469410
+Sym= 17a
+Ene= -0.1543
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.91892925
+ 2 -0.03115238
+ 3 0.15239376
+ 4 0.68737328
+ 5 -0.00000000
+ 6 -1.08823720
+ 7 0.01755275
+ 8 -0.12620644
+ 9 0.04359996
+ 10 0.00000000
+ 11 0.21590041
+ 12 0.01928751
+ 13 -0.07686749
+ 14 0.63214917
+ 15 0.49201704
+ 16 0.00000000
+ 17 -0.20632303
diff --git a/12546/Question/STO-3G/mol.input b/12546/Question/STO-3G/mol.input
new file mode 100644
index 0000000..e837536
--- /dev/null
+++ b/12546/Question/STO-3G/mol.input
@@ -0,0 +1,23 @@
+&GATEWAY
+XBAS
+C.STO-3G
+H.STO-3G
+O.STO-3G
+End of basis
+ZMAT
+H1
+C1 1 1.097
+O1 2 1.343 1 111
+H2 3 0.972 2 106.3 1 180
+O2 2 1.202 3 124.9 4 0
+End of z-matrix
+&SEWARD
+&SCF
+ UHF
+&RASSCF
+ OUTOrbitals= Canonical
+ LumOrb
+&MOTRA
+ JobIph
+&CCSDT
+ CCT
diff --git a/12546/Question/STO-3G/mol.log b/12546/Question/STO-3G/mol.log
new file mode 100644
index 0000000..8ae25e5
--- /dev/null
+++ b/12546/Question/STO-3G/mol.log
@@ -0,0 +1,1213 @@
+ This run of MOLCAS is using the pymolcas driver
+
+ OPE
+ OPE NMOL CASOP ENMOLC A SO
+ OPE NMOLC AS OP EN MO LC AS OP
+ OPENM OL CA SO PE NM OL CA SOP EN
+ OP EN MO LC AS OP ENMOL CASO PENMOL
+ OP EN MO LC AS OP EN MO LC ASO
+ OP E NMOL C AS OP EN MO LC AS OP
+ OP E NMO LC AS OPEN MO LCASOP EN M
+ O PEN MO LCA SO
+ OPE NMO L CAS OP
+ OPENMOL CASOP ENMOL CASOPE
+ OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
+ OPENMOLCAS OP EN MOL CAS
+ OPENMOLCAS OP ENM O LCA
+ OPENMOLCAS OPEN MOLCASO P E NMO
+ OPENMOLCAS OP E N MOL
+ OPENMOLCA SO PENM O L CAS OPEN MO LCAS
+ OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
+ OPENMOLCA SOPE NM O LCA S OP EN MO
+ OPENMOLC AS O PEN M OL CA SOPE
+ OPENMO LCASOPE NMOL C ASO P ENMOLC AS
+ OPE NMO LCA SO P E NM OL CA SO PE N MO
+ OPENMOLCA SOPE NMO LCAS O P ENMO
+ OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
+ OPENMOLCASOPENMOLCASOPENMOLCASOPE
+ OPENMOLCASOPENMOLCASOPENM
+ OPENMOLCASOPENMOLCA version: 24.02
+ OPENMOLCASO
+ OPE tag: 104-ge7f3928ab
+
+ OpenMolcas is free software; you can redistribute it and/or modify it
+ under the terms of the GNU Lesser General Public License version 2.1.
+ OpenMolcas is distributed in the hope that it will be useful, but it
+ is provided "as is" and without any express or implied warranties.
+ For more details see the full text of the license in the file
+ LICENSE or in .
+
+ Copyright (C) The OpenMolcas Authors
+ For the author list and the recommended citation,
+ consult the file CONTRIBUTORS.md
+
+ *************************************************
+ * pymolcas version py2.28 *
+ * build c4a6d18ded8cb6cad61d2372a9abd97c *
+ * (after the EMIL interpreter by V. Veryazov) *
+ *************************************************
+
+configuration info
+------------------
+Host name: pilogin1.pi.sjtu.edu.cn (Linux)
+C Compiler ID: GNU
+C flags: -std=gnu99
+Fortran Compiler ID: GNU
+Fortran flags: -fno-aggressive-loop-optimizations -cpp -fdefault-integer-8 -fmax-stack-var-size=1048576
+Definitions: _MOLCAS_;_I8_;_LINUX_
+Parallel: OFF (GA=OFF)
+
+
+ ------------------------------------------------------------------------------------------
+ |
+ | Project: mol
+ | Submitted from: /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+ | Scratch area: /tmp/mol
+ | Save outputs to: /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+ | Molcas: /lustre/home/acct-seeyz/seeyz-jaafar/toolkkits/OpenMolcas/build
+ |
+ | Scratch area is empty
+ |
+ | MOLCAS_DRIVER = /lustre/home/acct-seeyz/seeyz-jaafar/.local/bin/pymolcas
+ | MOLCAS_NPROCS = 1
+ | MOLCAS_SOURCE = /lustre/home/acct-seeyz/seeyz-jaafar/toolkkits/OpenMolcas/OpenMolcas
+ | MOLCAS_STRUCTURE = 0
+ |
+ ------------------------------------------------------------------------------------------
+
+++ --------- Input file ---------
+
+&GATEWAY
+XBAS
+C.STO-3G
+H.STO-3G
+O.STO-3G
+End of basis
+ZMAT
+H1
+C1 1 1.097
+O1 2 1.343 1 111
+H2 3 0.972 2 106.3 1 180
+O2 2 1.202 3 124.9 4 0
+End of z-matrix
+
+&SEWARD
+
+&SCF
+ UHF
+
+&RASSCF
+ OUTOrbitals= Canonical
+ LumOrb
+
+&MOTRA
+ JobIph
+
+&CCSDT
+ CCT
+
+-- ----------------------------------
+
+--- Start Module: gateway at Mon Mar 11 12:36:32 2024 ---
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ &GATEWAY
+
+ only a single process is used
+ available to each process: 2.0 GB of memory, 1 thread?
+ pid: 2800702
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+++ Symmetry information:
+ ---------------------
+
+ Character Table for C1
+
+ E
+ a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
+--
+
+
+++ Basis set information:
+ ----------------------
+
+
+ Basis set label: H.STO-3G.....
+
+ Electronic valence basis set:
+ ------------------
+ Associated Effective Charge 1.000000 au
+ Associated Actual Charge 1.000000 au
+ Nuclear Model: Point charge
+
+ Shell nPrim nBasis Cartesian Spherical Contaminant
+ s 3 1 X
+
+
+ Basis set label: C.STO-3G.....
+
+ Electronic valence basis set:
+ ------------------
+ Associated Effective Charge 6.000000 au
+ Associated Actual Charge 6.000000 au
+ Nuclear Model: Point charge
+
+ Shell nPrim nBasis Cartesian Spherical Contaminant
+ s 6 2 X
+ p 3 1 X
+
+
+ Basis set label: O.STO-3G.....
+
+ Electronic valence basis set:
+ ------------------
+ Associated Effective Charge 8.000000 au
+ Associated Actual Charge 8.000000 au
+ Nuclear Model: Point charge
+
+ Shell nPrim nBasis Cartesian Spherical Contaminant
+ s 6 2 X
+ p 3 1 X
+
+
+ Basis set label: H.STO-3G.....
+
+ Electronic valence basis set:
+ ------------------
+ Associated Effective Charge 1.000000 au
+ Associated Actual Charge 1.000000 au
+ Nuclear Model: Point charge
+
+ Shell nPrim nBasis Cartesian Spherical Contaminant
+ s 3 1 X
+
+
+ Basis set label: O.STO-3G.....
+
+ Electronic valence basis set:
+ ------------------
+ Associated Effective Charge 8.000000 au
+ Associated Actual Charge 8.000000 au
+ Nuclear Model: Point charge
+
+ Shell nPrim nBasis Cartesian Spherical Contaminant
+ s 6 2 X
+ p 3 1 X
+--
+
+
+++ Molecular structure info:
+ -------------------------
+
+ ************************************************
+ **** Cartesian Coordinates / Bohr, Angstrom ****
+ ************************************************
+
+ Center Label x y z x y z
+ 1 H1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 2 C1 0.000000 0.000000 2.073030 0.000000 0.000000 1.097000
+ 3 O1 2.369336 0.000000 2.982532 1.253799 0.000000 1.578288
+ 4 H2 2.218830 0.000000 4.813170 1.174154 0.000000 2.547020
+ 5 O2 -1.880898 0.000000 3.346493 -0.995329 0.000000 1.770888
+
+ ***************************************
+ * InterNuclear Distances / Bohr *
+ ***************************************
+
+ 1 H1 2 C1 3 O1 4 H2 5 O2
+ 1 H1 0.000000
+ 2 C1 2.073030 0.000000
+ 3 O1 3.809101 2.537902 0.000000
+ 4 H2 5.299982 3.525844 1.836814 0.000000
+ 5 O2 3.838854 2.271451 4.265789 4.354183 0.000000
+
+ *******************************************
+ * InterNuclear Distances / Angstrom *
+ *******************************************
+
+ 1 H1 2 C1 3 O1 4 H2 5 O2
+ 1 H1 0.000000
+ 2 C1 1.097000 0.000000
+ 3 O1 2.015690 1.343000 0.000000
+ 4 H2 2.804630 1.865796 0.972000 0.000000
+ 5 O2 2.031434 1.202000 2.257358 2.304135 0.000000
+
+ **************************************
+ * Valence Bond Angles / Degree *
+ **************************************
+ Atom centers Phi
+ 1 H1 2 C1 3 O1 111.00
+ 1 H1 2 C1 5 O2 124.10
+ 3 O1 2 C1 5 O2 124.90
+ 2 C1 3 O1 4 H2 106.30
+
+ ***************************************************************
+ * Valence Dihedral Angles / Degree *
+ ***************************************************************
+ Atom centers Phi1 Phi2 Theta
+ 1 H1 2 C1 3 O1 4 H2 111.00 106.30 -180.00
+ 4 H2 3 O1 2 C1 5 O2 106.30 124.90 0.00
+--
+
+
+ Nuclear Potential Energy 70.20979754 au
+
+--- Stop Module: gateway at Mon Mar 11 12:36:33 2024 /rc=_RC_ALL_IS_WELL_ ---
+*** files: xmldump
+ saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+
+--- Start Module: seward at Mon Mar 11 12:36:33 2024 ---
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ &SEWARD
+
+ only a single process is used
+ available to each process: 2.0 GB of memory, 1 thread?
+ pid: 2800831
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ SEWARD will generate:
+ Multipole Moment integrals up to order 2
+ Kinetic Energy integrals
+ Nuclear Attraction integrals (point charge)
+ One-Electron Hamiltonian integrals
+ Velocity integrals
+ Orbital angular momentum around ( 0.2184 0.0000 2.8466 )
+ Velocity quadrupole around ( 0.2184 0.0000 2.8466 )
+ Two-Electron Repulsion integrals
+
+ Integrals are discarded if absolute value <: 1.00E-14
+ Integral cutoff threshold is set to <: 1.00E-16
+
+ Nuclear Potential Energy 70.20979754 au
+
+
+ Basis set specifications :
+ Symmetry species a
+ Basis functions 17
+
+
+ Input file to MOLDEN was generated!
+
+--- Stop Module: seward at Mon Mar 11 12:36:34 2024 /rc=_RC_ALL_IS_WELL_ ---
+*** files: mol.GssOrb mol.guessorb.molden xmldump
+ saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+
+*** symbolic link created: INPORB -> mol.GssOrb
+--- Start Module: scf at Mon Mar 11 12:36:34 2024 ---
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ &SCF
+
+ only a single process is used
+ available to each process: 2.0 GB of memory, 1 thread?
+ pid: 2800841
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+++ Input section:
+ --------------
+
+ Header of the integral files:
+
+ Integrals generated by Gateway/Seward, Mon Mar 11 12:36:33 2024
+
+
+ Cartesian coordinates in Angstrom:
+ -----------------------------------------------------
+ No. Label X Y Z
+ -----------------------------------------------------
+ 1 H1 0.00000000 0.00000000 0.00000000
+ 2 C1 0.00000000 0.00000000 1.09700000
+ 3 O1 1.25379851 0.00000000 1.57828816
+ 4 H2 1.17415428 0.00000000 2.54701970
+ 5 O2 -0.99532852 0.00000000 1.77088807
+ -----------------------------------------------------
+ Nuclear repulsion energy = 70.20979754
+--
+
+++ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1
+ a
+ Frozen orbitals 0
+ Occupied orbitals alpha 12
+ Occupied orbitals beta 12
+ Secondary orbitals alpha 5
+ Secondary orbitals beta 5
+ Deleted orbitals 0
+ Total number of orbitals 17
+ Number of basis functions 17
+--
+
+ Molecular charge 0.000
+
+++ Optimization specifications:
+ ----------------------------
+
+ SCF Algorithm: Conventional USCF
+ D(i)-D(i-1) density differences are used
+ Number of density matrices in core 5
+ Maximum number of NDDO SCF iterations 400
+ Maximum number of HF SCF iterations 400
+ Threshold for SCF energy change 1.00E-09
+ Threshold for density matrix 1.00E-04
+ Threshold for Fock matrix 1.50E-04
+ Threshold for linear dependence 1.00E-09
+ Threshold at which DIIS is turned on 1.50E-01
+ Maximum depth in the DIIS procedure 5
+ Maximum depth in the BFGS Hessian update 30
+ Threshold at which QNR/C2DIIS is turned on 7.50E-02
+ Threshold for Norm(delta) (QNR/C2DIIS) 1.00E-03
+ All orbitals punched on: UHFORB
+--
+
+ Input vectors read from INPORB
+ Orbital file label: *Guess orbitals
+
+
+++ Convergence information
+ UHF SCF iterations: Energy and convergence statistics
+
+Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
+ Energy Energy Energy Change Delta Norm in Sec.
+ 1 -185.872455903 -397.196270147 141.114016701 0.00E+00 5.12E-01* 2.23E-01* 6.96E+00 4.99E+01 None 0.
+ 2 -186.131774737 -396.181899155 139.840326875 -2.59E-01* 3.04E-01* 1.23E-01* 2.26E+00 4.99E+01 EDIIS 0.
+ 3 -186.188304409 -396.335464518 139.937362566 -5.65E-02* 1.77E-01* 6.03E-02* 1.12E+00 4.98E+01 EDIIS 0.
+ 4 -186.209977513 -396.313386086 139.893611030 -2.17E-02* 7.32E-02* 3.13E-02* 4.94E-01 4.98E+01 EDIIS 0.
+ 5 -186.213272669 -396.297379925 139.874309713 -3.30E-03* 1.20E-02* 1.28E-02* 3.09E-01 4.98E+01 c2DIIS 0.
+ 6 -186.215159704 -396.301718913 139.876761666 -1.89E-03* 8.85E-03* 2.18E-03* 3.35E-02 4.98E+01 QNRc2DIIS 0.
+ 7 -186.215187327 -396.298474360 139.873489490 -2.76E-05* 1.19E-02* 1.19E-03* 1.78E-02 4.98E+01 QNRc2DIIS 0.
+ 8 -186.215197743 -396.295581734 139.870586448 -1.04E-05* 1.49E-03* 3.73E-04* 1.99E-02 4.98E+01 QNRc2DIIS 0.
+ 9 -186.215198378 -396.295837043 139.870841122 -6.35E-07* 5.04E-04 6.26E-05 2.57E-03 4.98E+01 QNRc2DIIS 0.
+ 10 -186.215198427 -396.295781666 139.870785696 -4.89E-08* 5.26E-05 1.11E-05 1.11E-03 4.98E+01 QNRc2DIIS 0.
+ 11 -186.215198428 -396.295811840 139.870815869 -8.16E-10 1.99E-05 3.86E-06 1.03E-04 4.98E+01 QNRc2DIIS 0.
+
+ Convergence after 11 Macro Iterations
+--
+
+ *****************************************************************************************************************************
+ * *
+ * SCF/KS-DFT Program, Final results *
+ * *
+ * *
+ * *
+ * Final Results *
+ * *
+ *****************************************************************************************************************************
+
+:: Total SCF energy -186.2151984276
+ One-electron energy -396.2958118398
+ Two-electron energy 139.8708158691
+ Nuclear repulsion energy 70.2097975432
+ Kinetic energy (interpolated) 184.6727825241
+ Virial theorem 1.0083521561
+ Total spin, S(S+1) -0.0000000000
+ Total spin, S -0.0000000000
+ Max non-diagonal density matrix element 0.0000110597
+ Max non-diagonal Fock matrix element 0.0000012628
+
+
+ All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: UHF orbitals (alpha)
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5494 -0.4745
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ 1 H1 1s 0.0003 -0.0002 -0.0065 0.0325 0.0104 -0.2819 -0.2682 0.0286 -0.0000 0.2445
+ 2 C1 1s 0.0005 -0.0005 0.9927 -0.1323 -0.0430 0.1572 -0.0105 -0.0785 -0.0000 -0.0025
+ 3 C1 2s -0.0049 0.0075 0.0318 0.2992 0.0952 -0.5090 0.0541 0.2574 0.0000 0.0136
+ 4 C1 2px -0.0045 -0.0054 -0.0002 -0.0023 -0.2093 -0.1316 0.2853 -0.2324 -0.0000 0.2496
+ 5 C1 2py -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5194 0.0000
+ 6 C1 2pz -0.0017 0.0038 0.0003 0.0918 0.0500 0.2249 0.4313 0.1575 -0.0000 -0.1932
+ 7 O1 1s 0.9941 0.0008 0.0003 -0.1634 0.1594 -0.0379 0.0365 0.0635 -0.0000 0.0770
+ 8 O1 2s 0.0268 -0.0003 -0.0044 0.5748 -0.5765 0.1637 -0.1806 -0.3085 0.0000 -0.4063
+ 9 O1 2px -0.0039 0.0003 0.0023 -0.1116 0.0577 0.1779 -0.4061 -0.1848 0.0000 -0.4328
+ 10 O1 2py 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6250 0.0000
+ 11 O1 2pz 0.0020 -0.0005 0.0012 0.0326 -0.0428 0.3130 -0.1920 0.4073 0.0000 0.3961
+ 12 H2 1s -0.0058 0.0001 -0.0015 0.0879 -0.1023 0.2581 -0.2067 0.2596 -0.0000 0.2866
+ 13 O2 1s 0.0008 -0.9942 0.0001 -0.1333 -0.1744 -0.0693 0.0046 0.1084 0.0000 -0.0449
+ 14 O2 2s 0.0002 -0.0265 -0.0056 0.4538 0.6108 0.2933 -0.0217 -0.5488 -0.0000 0.2537
+ 15 O2 2px 0.0004 -0.0050 -0.0012 0.1098 0.0989 -0.0532 0.2243 0.4255 0.0000 -0.3415
+ 16 O2 2py 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3832 -0.0000
+ 17 O2 2pz 0.0005 0.0033 0.0007 -0.0597 -0.0745 0.1151 0.2890 -0.2330 0.0000 0.3372
+
+ Orbital 11 12 13 14 15 16
+ Energy -0.3649 -0.3609 0.3074 0.5678 0.6755 0.7309
+ Occ. No. 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
+
+ 1 H1 1s -0.0000 -0.3026 -0.0000 -0.5641 -0.9309 0.5610
+ 2 C1 1s -0.0000 0.0073 -0.0000 -0.1043 -0.1808 -0.0610
+ 3 C1 2s 0.0000 -0.0106 0.0000 0.6051 1.1332 0.3209
+ 4 C1 2px -0.0000 0.0281 -0.0000 0.3014 -0.0270 0.6360
+ 5 C1 2py 0.2907 -0.0000 -0.8501 0.0000 -0.0000 -0.0000
+ 6 C1 2pz 0.0000 0.0870 0.0000 -0.1786 -0.3990 0.8983
+ 7 O1 1s 0.0000 -0.0032 -0.0000 0.1191 -0.0106 0.0647
+ 8 O1 2s 0.0000 0.0213 -0.0000 -0.7812 0.0895 -0.4286
+ 9 O1 2px -0.0000 -0.3998 -0.0000 0.3538 0.2587 0.6776
+ 10 O1 2py -0.7239 0.0000 0.3353 -0.0000 -0.0000 0.0000
+ 11 O1 2pz -0.0000 0.0027 -0.0000 -0.5492 0.5779 0.3167
+ 12 H2 1s 0.0000 -0.0589 0.0000 0.9653 -0.5721 -0.2185
+ 13 O2 1s 0.0000 -0.0033 0.0000 0.0104 0.0398 0.0185
+ 14 O2 2s -0.0000 0.0136 -0.0000 -0.0401 -0.2586 -0.1247
+ 15 O2 2px -0.0000 -0.5087 0.0000 -0.0816 -0.2280 -0.3188
+ 16 O2 2py 0.6221 0.0000 0.7180 -0.0000 -0.0000 0.0000
+ 17 O2 2pz 0.0000 -0.7182 0.0000 -0.0289 0.2969 -0.2025
+--
+
+
+ All orbitals with orbital energies smaller than E(LUMO)+0.5 are printed
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: UHF orbitals (beta)
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5494 -0.4745
+ Occ. No. 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
+
+ 1 H1 1s 0.0003 -0.0002 -0.0065 0.0325 0.0104 -0.2819 -0.2682 0.0286 -0.0000 0.2445
+ 2 C1 1s 0.0005 -0.0005 0.9927 -0.1323 -0.0430 0.1572 -0.0105 -0.0785 -0.0000 -0.0025
+ 3 C1 2s -0.0049 0.0075 0.0318 0.2992 0.0952 -0.5090 0.0541 0.2574 0.0000 0.0136
+ 4 C1 2px -0.0045 -0.0054 -0.0002 -0.0023 -0.2093 -0.1316 0.2853 -0.2324 -0.0000 0.2496
+ 5 C1 2py -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5194 0.0000
+ 6 C1 2pz -0.0017 0.0038 0.0003 0.0918 0.0500 0.2249 0.4313 0.1575 -0.0000 -0.1932
+ 7 O1 1s 0.9941 0.0008 0.0003 -0.1634 0.1594 -0.0379 0.0365 0.0635 -0.0000 0.0770
+ 8 O1 2s 0.0268 -0.0003 -0.0044 0.5748 -0.5765 0.1637 -0.1806 -0.3085 0.0000 -0.4063
+ 9 O1 2px -0.0039 0.0003 0.0023 -0.1116 0.0577 0.1779 -0.4061 -0.1848 0.0000 -0.4328
+ 10 O1 2py 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6250 0.0000
+ 11 O1 2pz 0.0020 -0.0005 0.0012 0.0326 -0.0428 0.3130 -0.1920 0.4073 0.0000 0.3961
+ 12 H2 1s -0.0058 0.0001 -0.0015 0.0879 -0.1023 0.2581 -0.2067 0.2596 -0.0000 0.2866
+ 13 O2 1s 0.0008 -0.9942 0.0001 -0.1333 -0.1744 -0.0693 0.0046 0.1084 0.0000 -0.0449
+ 14 O2 2s 0.0002 -0.0265 -0.0056 0.4538 0.6108 0.2933 -0.0217 -0.5488 -0.0000 0.2537
+ 15 O2 2px 0.0004 -0.0050 -0.0012 0.1098 0.0989 -0.0532 0.2243 0.4255 0.0000 -0.3415
+ 16 O2 2py 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3832 -0.0000
+ 17 O2 2pz 0.0005 0.0033 0.0007 -0.0597 -0.0745 0.1151 0.2890 -0.2330 0.0000 0.3372
+
+ Orbital 11 12 13 14 15 16
+ Energy -0.3649 -0.3609 0.3074 0.5678 0.6755 0.7309
+ Occ. No. 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
+
+ 1 H1 1s -0.0000 -0.3026 -0.0000 -0.5641 -0.9309 0.5610
+ 2 C1 1s -0.0000 0.0073 -0.0000 -0.1043 -0.1808 -0.0610
+ 3 C1 2s 0.0000 -0.0106 0.0000 0.6051 1.1332 0.3209
+ 4 C1 2px -0.0000 0.0281 -0.0000 0.3014 -0.0270 0.6360
+ 5 C1 2py 0.2907 -0.0000 -0.8501 0.0000 -0.0000 -0.0000
+ 6 C1 2pz 0.0000 0.0870 0.0000 -0.1786 -0.3990 0.8983
+ 7 O1 1s 0.0000 -0.0032 -0.0000 0.1191 -0.0106 0.0647
+ 8 O1 2s 0.0000 0.0213 -0.0000 -0.7812 0.0895 -0.4286
+ 9 O1 2px -0.0000 -0.3998 -0.0000 0.3538 0.2587 0.6776
+ 10 O1 2py -0.7239 0.0000 0.3353 -0.0000 -0.0000 0.0000
+ 11 O1 2pz -0.0000 0.0027 -0.0000 -0.5492 0.5779 0.3167
+ 12 H2 1s 0.0000 -0.0589 0.0000 0.9653 -0.5721 -0.2185
+ 13 O2 1s 0.0000 -0.0033 0.0000 0.0104 0.0398 0.0185
+ 14 O2 2s -0.0000 0.0136 -0.0000 -0.0401 -0.2586 -0.1247
+ 15 O2 2px -0.0000 -0.5087 0.0000 -0.0816 -0.2280 -0.3188
+ 16 O2 2py 0.6221 0.0000 0.7180 -0.0000 -0.0000 0.0000
+ 17 O2 2pz 0.0000 -0.7182 0.0000 -0.0289 0.2969 -0.2025
+--
+
+
+++ Molecular charges:
+ ------------------
+
+ Mulliken charges per centre and basis function type
+ ---------------------------------------------------
+
+ H1 C1 O1 H2 O2
+ alpha beta alpha beta alpha beta alpha beta alpha beta
+ 1s 0.4648 0.4648 0.9969 0.9969 0.9988 0.9988 0.3892 0.3892 0.9990 0.9990
+ 2s 0.0000 0.0000 0.5402 0.5402 0.9085 0.9085 0.0000 0.0000 0.9318 0.9318
+ 2px 0.0000 0.0000 0.3890 0.3890 0.7045 0.7045 0.0000 0.0000 0.7396 0.7396
+ 2pz 0.0000 0.0000 0.4855 0.4855 0.6056 0.6056 0.0000 0.0000 0.8467 0.8467
+ 2py 0.0000 0.0000 0.4543 0.4543 0.9316 0.9316 0.0000 0.0000 0.6142 0.6142
+ Total 0.4648 0.4648 2.8659 2.8659 4.1489 4.1489 0.3892 0.3892 4.1312 4.1312
+ Total 0.9296 5.7318 8.2979 0.7783 8.2624
+
+ Charge 0.0704 0.2682 -0.2979 0.2217 -0.2624
+
+ Total electronic charge= 24.000000
+
+ Total charge= -0.000000
+--
+
+
+++ Molecular orbitals:
+ -------------------
+
+ Title: Natural orbitals
+
+ Molecular orbitals for symmetry species 1: a
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5494 -0.4745
+ Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
+
+ 1 H1 1s 0.0003 0.0002 -0.0065 -0.0325 -0.0104 0.2819 -0.2682 -0.0286 -0.0000 -0.2445
+ 2 C1 1s 0.0005 0.0005 0.9927 0.1323 0.0430 -0.1572 -0.0105 0.0785 -0.0000 0.0025
+ 3 C1 2s -0.0049 -0.0075 0.0318 -0.2992 -0.0952 0.5090 0.0541 -0.2574 0.0000 -0.0136
+ 4 C1 2px -0.0045 0.0054 -0.0002 0.0023 0.2093 0.1316 0.2853 0.2324 -0.0000 -0.2496
+ 5 C1 2py -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5194 -0.0000
+ 6 C1 2pz -0.0017 -0.0038 0.0003 -0.0918 -0.0500 -0.2249 0.4313 -0.1575 -0.0000 0.1932
+ 7 O1 1s 0.9941 -0.0008 0.0003 0.1634 -0.1594 0.0379 0.0365 -0.0635 -0.0000 -0.0770
+ 8 O1 2s 0.0268 0.0003 -0.0044 -0.5748 0.5765 -0.1637 -0.1806 0.3085 0.0000 0.4063
+ 9 O1 2px -0.0039 -0.0003 0.0023 0.1116 -0.0577 -0.1779 -0.4061 0.1848 0.0000 0.4328
+ 10 O1 2py 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6250 -0.0000
+ 11 O1 2pz 0.0020 0.0005 0.0012 -0.0326 0.0428 -0.3130 -0.1920 -0.4073 0.0000 -0.3961
+ 12 H2 1s -0.0058 -0.0001 -0.0015 -0.0879 0.1023 -0.2581 -0.2067 -0.2596 -0.0000 -0.2866
+ 13 O2 1s 0.0008 0.9942 0.0001 0.1333 0.1744 0.0693 0.0046 -0.1084 0.0000 0.0449
+ 14 O2 2s 0.0002 0.0265 -0.0056 -0.4538 -0.6108 -0.2933 -0.0217 0.5488 -0.0000 -0.2537
+ 15 O2 2px 0.0004 0.0050 -0.0012 -0.1098 -0.0989 0.0532 0.2243 -0.4255 0.0000 0.3415
+ 16 O2 2py 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3832 0.0000
+ 17 O2 2pz 0.0005 -0.0033 0.0007 0.0597 0.0745 -0.1151 0.2890 0.2330 0.0000 -0.3372
+
+ Orbital 11 12 13 14 15 16 17
+ Energy -0.3649 -0.3609 0.3074 0.5678 0.6755 0.7309 0.9745
+ Occ. No. 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+
+ 1 H1 1s -0.0000 0.3026 -0.0000 0.5641 0.9309 0.5610 -0.2230
+ 2 C1 1s -0.0000 -0.0073 -0.0000 0.1043 0.1808 -0.0610 0.0684
+ 3 C1 2s 0.0000 0.0106 0.0000 -0.6051 -1.1332 0.3209 -0.5092
+ 4 C1 2px -0.0000 -0.0281 -0.0000 -0.3014 0.0270 0.6359 1.0433
+ 5 C1 2py 0.2906 0.0000 -0.8501 -0.0000 0.0000 -0.0000 -0.0000
+ 6 C1 2pz 0.0000 -0.0870 0.0000 0.1786 0.3990 0.8984 -0.6653
+ 7 O1 1s 0.0000 0.0032 -0.0000 -0.1191 0.0106 0.0647 0.0147
+ 8 O1 2s 0.0000 -0.0213 -0.0000 0.7812 -0.0895 -0.4286 -0.1080
+ 9 O1 2px -0.0000 0.3998 -0.0000 -0.3538 -0.2587 0.6776 0.1112
+ 10 O1 2py -0.7239 -0.0000 0.3353 0.0000 0.0000 0.0000 -0.0000
+ 11 O1 2pz -0.0000 -0.0027 -0.0000 0.5492 -0.5779 0.3167 0.3452
+ 12 H2 1s 0.0000 0.0589 0.0000 -0.9653 0.5721 -0.2185 -0.1384
+ 13 O2 1s 0.0000 0.0033 0.0000 -0.0104 -0.0398 0.0185 -0.1124
+ 14 O2 2s -0.0000 -0.0136 -0.0000 0.0401 0.2586 -0.1247 0.8626
+ 15 O2 2px -0.0000 0.5087 0.0000 0.0816 0.2280 -0.3189 0.7336
+ 16 O2 2py 0.6221 -0.0000 0.7180 0.0000 0.0000 0.0000 0.0000
+ 17 O2 2pz 0.0000 0.7182 0.0000 0.0289 -0.2969 -0.2024 -0.5145
+--
+
+
+++ Molecular properties:
+ ---------------------
+
+ Charge (e):
+ = -0.0000
+ Dipole Moment (Debye):
+ Origin of the operator (Ang)= 0.0000 0.0000 0.0000
+ X= 7.8323E-01 Y= -5.9177E-16 Z= 9.1943E-02 Total= 7.8860E-01
+ Quadrupole Moment (Debye*Ang):
+ Origin of the operator (Ang)= 0.1156 0.0000 1.5064
+ XX= -1.9154E+01 XY= 4.7236E-17 XZ= 2.1390E+00 YY= -1.4779E+01
+ YZ= 2.7238E-16 ZZ= -1.2990E+01
+ In traceless form (Debye*Ang)
+ XX= -5.2698E+00 XY= 7.0854E-17 XZ= 3.2085E+00 YY= 1.2933E+00
+ YZ= 4.0857E-16 ZZ= 3.9765E+00
+--
+
+
+ Input file to MOLDEN was generated!
+
+ ###############################################################################
+ ###############################################################################
+ ### ###
+ ### ###
+ ### WARNING: RunFile label nBas ###
+ ### was used 62 times ###
+ ### ###
+ ### ###
+ ###############################################################################
+ ###############################################################################
+--- Stop Module: scf at Mon Mar 11 12:36:35 2024 /rc=_RC_ALL_IS_WELL_ ---
+*** files: mol.scf.molden mol.UhfOrb mol.UnaOrb xmldump
+ saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+
+*** symbolic link created: INPORB -> mol.UnaOrb
+--- Start Module: rasscf at Mon Mar 11 12:36:35 2024 ---
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ &RASSCF
+
+ only a single process is used
+ available to each process: 2.0 GB of memory, 1 thread?
+ pid: 2801146
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ Header of the ONEINT file:
+ --------------------------
+
+ Integrals generated by Gateway/Seward, Mon Mar 11 12:36:33 2024
+
+
+ OrdInt status: non-squared
+
+
+ Cartesian coordinates in Angstrom:
+ -----------------------------------------------------
+ No. Label X Y Z
+ -----------------------------------------------------
+ 1 H1 0.00000000 0.00000000 0.00000000
+ 2 C1 0.00000000 0.00000000 1.09700000
+ 3 O1 1.25379851 0.00000000 1.57828816
+ 4 H2 1.17415428 0.00000000 2.54701970
+ 5 O2 -0.99532852 0.00000000 1.77088807
+ -----------------------------------------------------
+ Nuclear repulsion energy = 70.20979754
+
+++ Wave function specifications:
+ -----------------------------
+
+ Number of closed shell electrons 24
+ Number of electrons in active shells 0
+ Max number of holes in RAS1 space 0
+ Max nr of electrons in RAS3 space 0
+ Number of inactive orbitals 12
+ Number of active orbitals 0
+ Number of secondary orbitals 5
+ Spin quantum number 0.0
+ State symmetry 1
+--
+
+++ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1
+ a
+ Frozen orbitals 0
+ Inactive orbitals 12
+ Active orbitals 0
+ RAS1 orbitals 0
+ RAS2 orbitals 0
+ RAS3 orbitals 0
+ Secondary orbitals 5
+ Deleted orbitals 0
+ Number of basis functions 17
+--
+
+++ CI expansion specifications:
+ ----------------------------
+
+ Number of CSFs 1
+ Number of determinants 1
+ Number of root(s) required 1
+ Root chosen for geometry opt. 1
+ CI root used 1
+
+ highest root included in the CI 1
+ max. size of the explicit Hamiltonian 1
+--
+
+++ Optimization specifications:
+ ----------------------------
+
+ RASSCF algorithm: Conventional
+ Maximum number of macro iterations 200
+ Maximum number of SX iterations 100
+ Threshold for RASSCF energy 1.000E-08
+ Threshold for max MO rotation 1.000E-01
+ Threshold for max BLB element 1.000E-04
+ Level shift parameter 5.000E-01
+ Make Quasi-Newton update
+--
+
+ The MO-coefficients are taken from the file:
+ INPORB
+ Title:UHF natural orbitals
+
+ Total molecular charge 0.00
+
+ ************************************************************************************************************************
+ * *
+ * Wave function control section *
+ * *
+ ************************************************************************************************************************
+
+
+ RASSCF iterations: Energy and convergence statistics
+ ----------------------------------------------------
+
+ Iter CI SX CI RASSCF Energy max ROT max BLB max BLB Level Ln srch Step QN Walltime
+ iter iter root energy change param element value shift minimum type update hh:mm:ss
+ Nr of preliminary CI iterations: 1
+ 1 1 2 1 -186.21519843 0.00E+00 4.50E-06 9 13 1 7.71E-06 0.00 0.00 SX NO 0:00:00
+ 2 1 2 1 -186.21519843 -8.92E-11 1.23E-06 7 16 1 2.82E-06 0.00 0.00 SX NO 0:00:00
+ 3 1 2 1 -186.21519843 -1.43E-11 7.94E-07 9 13 1 1.36E-06 0.00 0.00 SX NO 0:00:00
+ 4 1 2 1 -186.21519843 -2.56E-12 3.03E-07 9 13 1 5.19E-07 0.00 0.00 SX NO 0:00:00
+ Convergence after 4 iterations
+ 5 1 2 1 -186.21519843 -7.11E-13 3.03E-07 9 13 1 2.78E-07 0.00 0.00 SX NO 0:00:00
+
+ Natural orbitals and occupation numbers for root 1
+
+ ************************************************************************************************************************
+ * *
+ * Final results *
+ * *
+ ************************************************************************************************************************
+
+
+++ Wave function specifications:
+ -----------------------------
+
+ Number of closed shell electrons 24
+ Number of electrons in active shells 0
+ Max number of holes in RAS1 space 0
+ Max nr of electrons in RAS3 space 0
+ Number of inactive orbitals 12
+ Number of active orbitals 0
+ Number of secondary orbitals 5
+ Spin quantum number 0.0
+ State symmetry 1
+--
+
+++ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1
+ a
+ Frozen orbitals 0
+ Inactive orbitals 12
+ Active orbitals 0
+ RAS1 orbitals 0
+ RAS2 orbitals 0
+ RAS3 orbitals 0
+ Secondary orbitals 5
+ Deleted orbitals 0
+ Number of basis functions 17
+--
+
+++ CI expansion specifications:
+ ----------------------------
+
+ Number of CSFs 1
+ Number of determinants 1
+ Number of root(s) required 1
+ CI root used 1
+ highest root included in the CI 1
+ Root passed to geometry opt. 1
+--
+
+++ Final optimization conditions:
+ ------------------------------
+
+ Average CI energy -186.21519843
+ RASSCF energy for state 1 -186.21519843
+ Super-CI energy -0.00000000
+ RASSCF energy change -0.00000000
+ Max change in MO coefficients 2.574E-07
+ Max non-diagonal density matrix element 3.028E-07
+ Maximum BLB matrix element 2.780E-07
+ (orbital pair 9, 13 in symmetry 1)
+ Norm of electronic gradient 4.206E-07
+--
+
+
+ Final state energy(ies):
+ ------------------------
+
+:: RASSCF root number 1 Total energy: -186.21519843
+
+++ Molecular orbitals:
+ -------------------
+
+ All orbitals are eigenfunctions of the PT2 Fock matrix
+
+
+
+
+ Molecular orbitals for symmetry species 1: a
+
+
+ Orbital 1 2 3 4 5 6 7 8 9 10
+ Energy -20.3236 -20.2744 -11.1845 -1.4004 -1.2954 -0.8100 -0.6395 -0.5995 -0.5495 -0.4745
+
+ 1 H1 1s 0.0003 0.0002 -0.0065 -0.0325 -0.0104 0.2819 -0.2682 -0.0286 -0.0000 -0.2445
+ 2 C1 1s 0.0005 0.0005 0.9927 0.1323 0.0430 -0.1572 -0.0105 0.0785 -0.0000 0.0025
+ 3 C1 2s -0.0049 -0.0075 0.0318 -0.2992 -0.0952 0.5090 0.0541 -0.2574 0.0000 -0.0136
+ 4 C1 2px -0.0045 0.0054 -0.0002 0.0023 0.2093 0.1316 0.2853 0.2324 -0.0000 -0.2496
+ 5 C1 2py -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5194 -0.0000
+ 6 C1 2pz -0.0017 -0.0038 0.0003 -0.0918 -0.0500 -0.2249 0.4313 -0.1575 -0.0000 0.1932
+ 7 O1 1s 0.9941 -0.0008 0.0003 0.1634 -0.1594 0.0379 0.0365 -0.0635 -0.0000 -0.0770
+ 8 O1 2s 0.0268 0.0003 -0.0044 -0.5748 0.5765 -0.1637 -0.1806 0.3085 0.0000 0.4063
+ 9 O1 2px -0.0039 -0.0003 0.0023 0.1116 -0.0577 -0.1779 -0.4061 0.1848 0.0000 0.4328
+ 10 O1 2py 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6250 -0.0000
+ 11 O1 2pz 0.0020 0.0005 0.0012 -0.0326 0.0428 -0.3130 -0.1920 -0.4073 0.0000 -0.3961
+ 12 H2 1s -0.0058 -0.0001 -0.0015 -0.0879 0.1023 -0.2581 -0.2067 -0.2597 -0.0000 -0.2866
+ 13 O2 1s 0.0008 0.9942 0.0001 0.1333 0.1744 0.0693 0.0046 -0.1084 0.0000 0.0449
+ 14 O2 2s 0.0002 0.0265 -0.0056 -0.4538 -0.6108 -0.2933 -0.0217 0.5488 -0.0000 -0.2537
+ 15 O2 2px 0.0004 0.0050 -0.0012 -0.1098 -0.0989 0.0532 0.2243 -0.4255 0.0000 0.3415
+ 16 O2 2py 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3832 0.0000
+ 17 O2 2pz 0.0005 -0.0033 0.0007 0.0597 0.0745 -0.1151 0.2890 0.2330 0.0000 -0.3372
+
+
+ Orbital 11 12
+ Energy -0.3649 -0.3609
+
+ 1 H1 1s -0.0000 0.3026
+ 2 C1 1s -0.0000 -0.0073
+ 3 C1 2s 0.0000 0.0106
+ 4 C1 2px -0.0000 -0.0281
+ 5 C1 2py 0.2906 0.0000
+ 6 C1 2pz 0.0000 -0.0870
+ 7 O1 1s 0.0000 0.0032
+ 8 O1 2s 0.0000 -0.0213
+ 9 O1 2px -0.0000 0.3998
+ 10 O1 2py -0.7239 -0.0000
+ 11 O1 2pz -0.0000 -0.0027
+ 12 H2 1s 0.0000 0.0589
+ 13 O2 1s 0.0000 0.0033
+ 14 O2 2s -0.0000 -0.0136
+ 15 O2 2px -0.0000 0.5087
+ 16 O2 2py 0.6221 -0.0000
+ 17 O2 2pz 0.0000 0.7182
+--
+
+ Von Neumann Entropy (Root 1) = -0.00000
+
+
+ Mulliken population analysis for root number: 1
+ -----------------------------------------------
+
+
+++ Molecular charges:
+ ------------------
+
+ Mulliken charges per centre and basis function type
+ ---------------------------------------------------
+
+ H1 C1 O1 H2 O2
+ 1s 0.9296 1.9938 1.9975 0.7783 1.9980
+ 2s 0.0000 1.0804 1.8170 0.0000 1.8636
+ 2px 0.0000 0.7781 1.4089 0.0000 1.4791
+ 2pz 0.0000 0.9711 1.2112 0.0000 1.6934
+ 2py 0.0000 0.9085 1.8632 0.0000 1.2283
+ Total 0.9296 5.7318 8.2979 0.7783 8.2624
+
+ N-E 0.0704 0.2682 -0.2979 0.2217 -0.2624
+
+ Total electronic charge= 24.000000
+
+ Total charge= -0.000000
+--
+
+
+
+ Expectation values of various properties for root number: 1
+ -----------------------------------------------------------
+
+
+++ Molecular properties:
+ ---------------------
+
+ Charge (e):
+ = -0.0000
+ Dipole Moment (Debye):
+ Origin of the operator (Ang)= 0.0000 0.0000 0.0000
+ X= 7.8323E-01 Y= -5.9177E-16 Z= 9.1940E-02 Total= 7.8861E-01
+ Quadrupole Moment (Debye*Ang):
+ Origin of the operator (Ang)= 0.1156 0.0000 1.5064
+ XX= -1.9154E+01 XY= 4.7237E-17 XZ= 2.1390E+00 YY= -1.4779E+01
+ YZ= 2.7238E-16 ZZ= -1.2990E+01
+ In traceless form (Debye*Ang)
+ XX= -5.2697E+00 XY= 7.0856E-17 XZ= 3.2085E+00 YY= 1.2933E+00
+ YZ= 4.0857E-16 ZZ= 3.9765E+00
+--
+
+
+ Input file to MOLDEN was generated!
+
+ Canonical orbitals are written to the RASORB file
+ Natural orbitals for root 1 are written to the RASORB.1 file
+ Spin density orbitals for root 1 are written to the SPDORB.1 file
+
+--- Stop Module: rasscf at Mon Mar 11 12:36:35 2024 /rc=_RC_ALL_IS_WELL_ ---
+*** files: mol.rasscf.molden mol.RasOrb mol.RasOrb.1 mol.SpdOrb.1 xmldump
+ saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+
+*** symbolic link created: INPORB -> mol.RasOrb
+--- Start Module: motra at Mon Mar 11 12:36:36 2024 ---
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ &MOTRA
+
+ only a single process is used
+ available to each process: 2.0 GB of memory, 1 thread?
+ pid: 2801272
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+
+ Header of the integral files:
+
+ Integrals generated by Gateway/Seward, Mon Mar 11 12:36:33 2024
+
+
+ Header of MO coefficients source file:
+ JOBIPH
+
+
+ Cartesian coordinates in Angstrom:
+ -----------------------------------------------------
+ No. Label X Y Z
+ -----------------------------------------------------
+ 1 H1 0.00000000 0.00000000 0.00000000
+ 2 C1 0.00000000 0.00000000 1.09700000
+ 3 O1 1.25379851 0.00000000 1.57828816
+ 4 H2 1.17415428 0.00000000 2.54701970
+ 5 O2 -0.99532852 0.00000000 1.77088807
+ -----------------------------------------------------
+ Nuclear repulsion energy = 70.20979754
+
+ Orbital specifications:
+ -----------------------
+
+ Symmetry species: 1
+ Number of basis functions: 17
+ Frozen orbitals: 3
+ Deleted orbitals: 0
+ Number of orbitals used: 14
+
+ SYMMETRY BASIS FUNCTIONS ORBITALS INTEGRALS CPU(SEC) I/O(SEC)
+ 1 1 1 1 17 17 17 17 14 14 14 14 5565 0.00 0.00
+
+ TOTAL CPU TIME(SEC) 0.00TOTAL I/O TIME(SEC) 0.00
+
+--- Stop Module: motra at Mon Mar 11 12:36:36 2024 /rc=_RC_ALL_IS_WELL_ ---
+*** files: xmldump
+ saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+
+*** symbolic link created: INPORB -> mol.RasOrb
+--- Start Module: ccsdt at Mon Mar 11 12:36:36 2024 ---
+
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ &CCSDT
+
+ only a single process is used
+ available to each process: 2.0 GB of memory, 1 thread?
+ pid: 2801285
+()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
+
+ Standard Fortran IO handling used
+ Integrals for CCSD will be produced
+ Integrals for Noniterative T3 will be produced
+ RHF closed shell reference function
+
+ Actual numbers of frozen and deleted orbitals :
+ -----------------------------------------------
+
+ Symmetry species 1
+ Frozen orbitals 3
+ Deleted orbitals 0
+
+
+ Wave function specifications from previous RASSCF:
+ --------------------------------------------------
+
+ Number of closed shell electrons 24
+ Number of electrons in active shells 0
+ Max number of holes in RAS1 space 0
+ Max number of electrons in RAS3 space 0
+ Number of inactive orbitals 12
+ Number of active orbitals 0
+ Number of secondary orbitals 5
+ Spin quantum number 0.0
+ State symmetry 1
+ Number of configuration state fnc. 1
+ Number of root(s) available 1
+ CI root used 1
+ This is a closed shell RHF reference function
+
+
+ Orbital specifications from previous RASSCF:
+ --------------------------------------------
+
+ Symmetry species 1
+ Frozen orbitals 0
+ Inactive orbitals 12
+ Active orbitals 0
+ Secondary orbitals 5
+ Deleted orbitals 0
+ Number of basis functions 17
+
+
+ SCF energy: -186.21519843
+ -----------
+
+ Required WRK size-sum : 36335
+
+
+ Wave function specifications:
+ -----------------------------
+
+ Spin mutiplicity 1
+ State symmetry 1
+
+ Orbital specifications:
+ -----------------------
+
+ Symmetry species 1
+ Total no. of orbitals 14
+ No. of occupied orbitals with alpha spin 9
+ No. of occupied orbitals with beta spin 9
+ No. of virtual orbitals with alpha spin 5
+ No. of virtual orbitals with beta spin 5
+
+
+ Methods and options:
+ --------------------
+
+ Max no. of iterations 30
+ Type of denominators diagonal Fock matrix elements
+ energy convergence criterium 0.00000010000000
+
+ DIIS EXTRAPOLATION USED : NO
+
+ SPIN ADAPTATION : NONE
+ RST. INF. WILL BE SAVED IN : RSTART
+ PREFERENCE MATRIX MULT. : NORMAL
+ DENOMINATOR SHIFT FOR OCC. : 0.00000
+ DENOMINATOR SHIFT FOR VIRT. : 0.00000
+ LEVEL OF OUTPUT PRINTING : MINIMAL
+ INPUT/OUTPUT HANDLING : Standard SQ
+ MATRIX OPERATIONS : ESSL
+
+
+ nProcs, myRank 1 0
+ Basic Work space requirements : 55708
+ Max Size 255998339
+ Final Work space requirements : 62176
+ Allocation of work space : Done
+
+ Iteration Total enegy Corr. energy Difference
+ 1 -186.36863654 -0.15343812 -0.15343812
+ 2 -186.38096788 -0.16576946 -0.01233134
+ 3 -186.39012287 -0.17492444 -0.00915498
+ 4 -186.39160720 -0.17640877 -0.00148433
+ 5 -186.39285989 -0.17766146 -0.00125269
+ 6 -186.39321025 -0.17801182 -0.00035036
+ 7 -186.39344263 -0.17824420 -0.00023238
+ 8 -186.39353068 -0.17833225 -0.00008805
+ 9 -186.39358170 -0.17838327 -0.00005102
+ 10 -186.39360440 -0.17840598 -0.00002271
+ 11 -186.39361680 -0.17841837 -0.00001240
+ 12 -186.39362280 -0.17842437 -0.00000599
+ 13 -186.39362599 -0.17842757 -0.00000320
+ 14 -186.39362761 -0.17842918 -0.00000161
+ 15 -186.39362846 -0.17843003 -0.00000085
+ 16 -186.39362890 -0.17843048 -0.00000044
+ 17 -186.39362914 -0.17843071 -0.00000023
+ 18 -186.39362926 -0.17843083 -0.00000012
+ 19 -186.39362932 -0.17843090 -0.00000006
+ Convergence after 20 Iterations
+
+
+ Total energy (diff) : -186.39362932 -0.00000006
+ Correlation energy : -0.1784308961897
+ Reference energy : -186.2151984277012
+ E1aa contribution : 0.00000000
+ E1bb contribution : 0.00000000
+ E2aaaa contribution : -0.01326086
+ E2bbbb contribution : -0.01326086
+ E2abab contribution : -0.15190918
+
+
+ Five largest amplitudes of :T1aa
+ SYMA SYMB SYMI SYMJ A B I J VALUE
+ 1 0 1 0 1 0 6 0 -0.0469168000
+ 1 0 1 0 4 0 9 0 0.0286287576
+ 1 0 1 0 4 0 4 0 0.0123034569
+ 1 0 1 0 2 0 7 0 0.0101463514
+ 1 0 1 0 2 0 9 0 -0.0083548806
+ Euclidian norm is : 0.0606044243
+
+ Five largest amplitudes of :T1bb
+ SYMA SYMB SYMI SYMJ A B I J VALUE
+ 1 0 1 0 1 0 6 0 -0.0469168000
+ 1 0 1 0 4 0 9 0 0.0286287576
+ 1 0 1 0 4 0 4 0 0.0123034569
+ 1 0 1 0 2 0 7 0 0.0101463514
+ 1 0 1 0 2 0 9 0 -0.0083548806
+ Euclidian norm is : 0.0606044243
+
+ Five largest amplitudes of :T2aaaa
+ SYMA SYMB SYMI SYMJ A B I J VALUE
+ 1 1 1 1 4 1 9 8 0.0333885967
+ 1 1 1 1 5 1 8 7 0.0233614457
+ 1 1 1 1 4 1 6 4 -0.0191879032
+ 1 1 1 1 5 1 6 5 -0.0154602911
+ 1 1 1 1 5 1 7 6 -0.0143813144
+ Euclidian norm is : 0.0734941429
+
+ Five largest amplitudes of :T2bbbb
+ SYMA SYMB SYMI SYMJ A B I J VALUE
+ 1 1 1 1 4 1 9 8 0.0333885967
+ 1 1 1 1 5 1 8 7 0.0233614457
+ 1 1 1 1 4 1 6 4 -0.0191879032
+ 1 1 1 1 5 1 6 5 -0.0154602911
+ 1 1 1 1 5 1 7 6 -0.0143813144
+ Euclidian norm is : 0.0734941429
+
+ Five largest amplitudes of :T2abab
+ SYMA SYMB SYMI SYMJ A B I J VALUE
+ 1 1 1 1 1 1 8 8 -0.1345413185
+ 1 1 1 1 1 1 6 6 -0.0713192090
+ 1 1 1 1 1 1 6 8 -0.0691408150
+ 1 1 1 1 1 1 8 6 -0.0691408150
+ 1 1 1 1 4 4 4 4 -0.0406292960
+ Euclidian norm is : 0.2997537259
+
+
+ Happy Landing!
+
+
+ **********************************
+ Triples Contribution Calculation
+ **********************************
+
+ NORB 14
+ NOA 9
+ NOB 9
+ NVA 5
+ NVB 5
+
+ NUMBER OF IRREPS : 1
+ MULTIPLICITY : 1
+ OVERALL SYMMETRY STATE : 1
+ METHOD : CCSD+T(CCSD)++ = CCSD(T)
+ TYPE OF DENOMINATOR : DIAGONAL
+ SPIN ADAPTATION : NONE
+ CCSD RESULTS LOAD FROM FILE : RSTART
+ PREFERENCE MATRIX MULT. : NORMAL
+ DENOMINATOR SHIFT FOR OCC. : 0.00000E+00
+ DENOMINATOR SHIFT FOR VIRT. : 0.00000E+00
+ LEVEL OF OUTPUT PRINTING : MINIMAL
+ INPUT/OUTPUT HANDLING : Standard SQ
+ MATRIX HANDLING : ESSL
+ IJ CYCLE SEGMENTED : NO
+
+
+ Work space requirements : 17769
+ Allocation of work space : Done
+--- Stop Module: ccsdt at Mon Mar 11 12:36:37 2024 /rc=-6 ---
+*** files: xmldump
+ saved to directory /lustre/home/acct-seeyz/seeyz-jaafar/MOLCAS/TST/GitHubTST/MOLZMAT/CCSD
+--- Module ccsdt spent 1 second ---
+
+.########################.
+.# Non-zero return code #.
+.########################.
+
+ Timing: Wall=5.20 User=1.28 System=0.36
diff --git a/12546/Question/STO-3G/mol.rasscf.molden b/12546/Question/STO-3G/mol.rasscf.molden
new file mode 100644
index 0000000..09d3aba
--- /dev/null
+++ b/12546/Question/STO-3G/mol.rasscf.molden
@@ -0,0 +1,428 @@
+[Molden Format]
+[N_Atoms]
+ 5
+[Atoms] (AU)
+H1 1 1 0.00000000 0.00000000 0.00000000
+C1 2 6 0.00000000 0.00000000 2.07302956
+O1 3 8 2.36933580 0.00000000 2.98253236
+H2 4 1 2.21883002 0.00000000 4.81316966
+O2 5 8 -1.88089831 0.00000000 3.34649345
+[Charge] (Mulliken)
+ 7.0438889527415838E-002
+ 0.26817813729479845
+ -0.29788118432390576
+ 0.22169910023710959
+ -0.26243494273546730
+[GTO] (AU)
+ 1
+ s 3
+ 3.425250914E+00 1.543289673E-01
+ 6.239137298E-01 5.353281423E-01
+ 1.688554040E-01 4.446345422E-01
+
+ 2
+ s 3
+ 7.161683735E+01 1.543289673E-01
+ 1.304509632E+01 5.353281423E-01
+ 3.530512160E+00 4.446345422E-01
+ s 3
+ 2.941249355E+00 -9.996722919E-02
+ 6.834830964E-01 3.995128261E-01
+ 2.222899159E-01 7.001154689E-01
+ p 3
+ 2.941249355E+00 1.559162750E-01
+ 6.834830964E-01 6.076837186E-01
+ 2.222899159E-01 3.919573931E-01
+
+ 3
+ s 3
+ 1.307093214E+02 1.543289673E-01
+ 2.380886605E+01 5.353281423E-01
+ 6.443608313E+00 4.446345422E-01
+ s 3
+ 5.033151319E+00 -9.996722919E-02
+ 1.169596125E+00 3.995128261E-01
+ 3.803889600E-01 7.001154689E-01
+ p 3
+ 5.033151319E+00 1.559162750E-01
+ 1.169596125E+00 6.076837186E-01
+ 3.803889600E-01 3.919573931E-01
+
+ 4
+ s 3
+ 3.425250914E+00 1.543289673E-01
+ 6.239137298E-01 5.353281423E-01
+ 1.688554040E-01 4.446345422E-01
+
+ 5
+ s 3
+ 1.307093214E+02 1.543289673E-01
+ 2.380886605E+01 5.353281423E-01
+ 6.443608313E+00 4.446345422E-01
+ s 3
+ 5.033151319E+00 -9.996722919E-02
+ 1.169596125E+00 3.995128261E-01
+ 3.803889600E-01 7.001154689E-01
+ p 3
+ 5.033151319E+00 1.559162750E-01
+ 1.169596125E+00 6.076837186E-01
+ 3.803889600E-01 3.919573931E-01
+
+[MO]
+Sym= 1a
+Ene= -20.3240
+Spin= Alpha
+Occup= 0.00000
+ 1 0.00027904
+ 2 0.00049971
+ 3 -0.00491007
+ 4 -0.00452259
+ 5 -0.00000000
+ 6 -0.00168190
+ 7 0.99408821
+ 8 0.02676446
+ 9 -0.00393739
+ 10 0.00000000
+ 11 0.00197020
+ 12 -0.00580978
+ 13 0.00077577
+ 14 0.00023101
+ 15 0.00041701
+ 16 0.00000000
+ 17 0.00046654
+Sym= 2a
+Ene= -20.2740
+Spin= Alpha
+Occup= 0.00000
+ 1 0.00016382
+ 2 0.00052374
+ 3 -0.00754098
+ 4 0.00542552
+ 5 -0.00000000
+ 6 -0.00377744
+ 7 -0.00084967
+ 8 0.00026334
+ 9 -0.00030178
+ 10 -0.00000000
+ 11 0.00045028
+ 12 -0.00010333
+ 13 0.99421639
+ 14 0.02646092
+ 15 0.00495882
+ 16 -0.00000000
+ 17 -0.00329536
+Sym= 3a
+Ene= -11.1840
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.00653771
+ 2 0.99272570
+ 3 0.03181655
+ 4 -0.00017652
+ 5 -0.00000000
+ 6 0.00026922
+ 7 0.00030762
+ 8 -0.00441154
+ 9 0.00225115
+ 10 -0.00000000
+ 11 0.00122936
+ 12 -0.00152481
+ 13 0.00007436
+ 14 -0.00557490
+ 15 -0.00119648
+ 16 0.00000000
+ 17 0.00070632
+Sym= 4a
+Ene= -1.4004
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.03246169
+ 2 0.13229949
+ 3 -0.29920459
+ 4 0.00228483
+ 5 -0.00000000
+ 6 -0.09175638
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+ 11 -0.03258449
+ 12 -0.08794383
+ 13 0.13333216
+ 14 -0.45376843
+ 15 -0.10981439
+ 16 0.00000000
+ 17 0.05967413
+Sym= 5a
+Ene= -1.2954
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.01040067
+ 2 0.04303159
+ 3 -0.09523959
+ 4 0.20931876
+ 5 0.00000000
+ 6 -0.05000637
+ 7 -0.15941525
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+ 16 -0.00000000
+ 17 0.07452352
+Sym= 6a
+Ene= -0.8100
+Spin= Alpha
+Occup= 0.00000
+ 1 0.28185607
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+ 3 0.50899155
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+Sym= 7a
+Ene= -0.6395
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.26815456
+ 2 -0.01045599
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+ 17 0.28898039
+Sym= 8a
+Ene= -0.5996
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.02858114
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+ 14 0.54879371
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+ 17 0.23295437
+Sym= 9a
+Ene= -0.5494
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.00000000
+ 2 -0.00000000
+ 3 0.00000000
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+Sym= 10a
+Ene= -0.4745
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.24450022
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+Sym= 11a
+Ene= -0.3649
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.00000000
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+Sym= 12a
+Ene= -0.3609
+Spin= Alpha
+Occup= 0.00000
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+Sym= 13a
+Ene= 0.3074
+Spin= Alpha
+Occup= 0.00000
+ 1 -0.00000000
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+Sym= 14a
+Ene= 0.5678
+Spin= Alpha
+Occup= 0.00000
+ 1 0.56406388
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+ 3 -0.60508645
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diff --git a/12546/Question/STO-3G/mol.status b/12546/Question/STO-3G/mol.status
new file mode 100644
index 0000000..b59300e
--- /dev/null
+++ b/12546/Question/STO-3G/mol.status
@@ -0,0 +1 @@
+ccsdt properly started!
diff --git a/12546/Question/STO-3G/xmldump b/12546/Question/STO-3G/xmldump
new file mode 100644
index 0000000..8bb6bb0
--- /dev/null
+++ b/12546/Question/STO-3G/xmldump
@@ -0,0 +1,27 @@
+
+
+
+
+
+ "uhf"
+ -186.21519843
+ 184.67278252
+ 1.00835216
+ -0.00000000
+ 70.20979754
+ -396.29581184
+ 139.87081587
+ 1
+ 17
+ 17
+ 12
+ 12
+ 0.30814480 -0.00000000 0.03617317
+
+
+ -0.00000000
+ 0.30814590 -0.00000000 0.03617179
+
+
+
+