[Molden Format] [Title] [Atoms] AU C 1 6 -0.19393946914476E+01 0.24938568904439E+01 0.88884614824256E-01 H 2 1 -0.31096877529578E+01 0.28388516953633E+01 -0.15606517819293E+01 H 3 1 -0.28037709656607E+01 0.10891880380577E+01 0.13092684306580E+01 Cl 4 17 0.10214861212381E+01 0.13012958322692E+01 -0.95377991597275E+00 H 5 1 -0.16035667830544E+01 0.42377773864632E+01 0.11162786524198E+01 [GTO] 1 0 s 4 1.00000000000000 51.0493630955799 -0.163120632101274 8.79112274068875 -0.199110245810007 0.706404222589298 0.318820477536558 0.269228134134116 0.127065041842404 p 4 1.00000000000000 5.82636561408000 0.737164515452096 1.51068960187200 0.682163716148503 0.532564832880000 0.357830539292537 0.212023236906000 5.398303027584788E-002 2 0 s 3 1.00000000000000 3.37022769753360 0.273591105889083 0.613891182214980 0.264605406538605 0.166142911484160 8.246594753408230E-002 3 0 s 3 1.00000000000000 3.37022769753360 0.273591105889083 0.613891182214980 0.264605406538605 0.166142911484160 8.246594753408230E-002 4 0 s 4 1.00000000000000 9.34674866189868 -0.125552785052236 2.63274953955161 -0.254029831967196 0.472092932487140 0.305184566430756 0.232271649766237 8.559661830788402E-002 p 4 1.00000000000000 8.96653868620652 -0.317209215069455 0.926601749794952 0.357031126383567 0.418792332287928 0.280771537007085 0.202453454537036 4.152131922185704E-002 d 3 1.00000000000000 3.20597745654841 2.13231494102881 1.00523897559031 0.971375176087545 0.391565355448865 0.129419082352652 5 0 s 3 1.00000000000000 3.37022769753360 0.273591105889083 0.613891182214980 0.264605406538605 0.166142911484160 8.246594753408230E-002 [MO] Sym= 1a Ene= -1.05259510533646 Spin= Alpha Occup= 2.00000000 1 3.987756506109138E-002 2 4.887368297557739E-002 3 -1.968497034566806E-002 4 -1.721070824856405E-002 5 -6.665037606295729E-003 6 -6.665037381330403E-003 7 0.981865157015881 8 6.801241579448235E-003 9 -2.739352588551923E-003 10 -2.395034973244422E-003 11 -2.093669245385410E-003 12 9.767990663908242E-004 13 1.116870178994586E-003 14 1.704537640446255E-003 15 1.490289301976108E-003 16 -6.002473767404598E-004 17 -6.665037535873364E-003 Sym= 2a Ene= -0.622097837916043 Spin= Alpha Occup= 2.00000000 1 0.576328838509518 2 -6.894900561763546E-002 3 2.777075690112889E-002 4 2.428016699892288E-002 5 0.228717574018444 6 0.228717574007566 7 -0.107692814863408 8 -0.177628285839204 9 7.154377060306484E-002 10 6.255122175765798E-002 11 7.218054808841799E-003 12 -3.367575482118293E-003 13 -3.850479326723507E-003 14 -5.876499428367090E-003 15 -5.137864924922807E-003 16 2.069390138889706E-003 17 0.228717574074760 Sym= 3a Ene= -0.521362373041454 Spin= Alpha Occup= 2.00000000 1 5.824221105399374E-010 2 0.179405304271888 3 -3.118625966924018E-002 4 0.545131495372994 5 -0.434482773076787 6 0.214928115690146 7 2.903776218827897E-009 8 8.331083733877478E-002 9 -1.448203485064942E-002 10 0.253143870827056 11 -9.735135383060079E-004 12 3.223450633998874E-004 13 6.511684749061205E-004 14 5.126075144499662E-004 15 -1.695289183495716E-003 16 6.678177777641931E-004 17 0.219554662648127 Sym= 4a Ene= -0.521362373013143 Spin= Alpha Occup= 2.00000000 1 6.922909814854883E-010 2 -0.203281523306910 3 -0.536369485208792 4 3.621589610016314E-002 5 -2.671136598457272E-003 6 0.377608691406356 7 2.707388284087307E-009 8 -9.439826195631087E-002 9 -0.249075046327312 10 1.681764802550722E-002 11 1.019745831693346E-003 12 -1.136533444455552E-003 13 1.167876127622059E-004 14 1.306168425547464E-003 15 -5.106048445899315E-004 16 -1.017960340335630E-003 17 -0.374937549838596 Sym= 5a Ene= -0.504574921039044 Spin= Alpha Occup= 2.00000000 1 4.709580009820266E-002 2 0.457741161995696 3 -0.184365515291176 4 -0.161192047284856 5 -0.126563299865636 6 -0.126563286192334 7 -0.138650569071426 8 -0.598620749402476 9 0.241107907221684 10 0.210802353032201 11 1.942641603451914E-003 12 -9.063373895303023E-004 13 -1.036304213921612E-003 14 -1.581579943291933E-003 15 -1.382786820976737E-003 16 5.569482689968063E-004 17 -0.126563295779008 Sym= 6a Ene= -0.415080564137915 Spin= Alpha Occup= 2.00000000 1 3.470712675590626E-010 2 3.516135847643770E-002 3 0.146390394781760 4 -6.758730830517444E-002 5 7.783907097566227E-002 6 -0.205160700392647 7 -3.715826577291907E-010 8 -0.205514493831486 9 -0.855636664170921 10 0.395040803859514 11 -3.009754822983771E-003 12 4.964730132867455E-003 13 -1.954975309883684E-003 14 -6.755529887189696E-003 15 4.520581667803251E-003 16 1.999619581120680E-003 17 0.127321631327570 Sym= 7a Ene= -0.415080563984200 Spin= Alpha Occup= 2.00000000 1 1.876322153204768E-010 2 -6.945742804346051E-002 3 -4.867672627691640E-002 4 -0.141565375795623 5 0.191958764147605 6 -2.856876923271879E-002 7 -7.063248178546013E-011 8 0.405971453160016 9 0.284510410951072 10 0.827434921854600 11 6.155204503257690E-003 12 -2.352984882939207E-003 13 -3.802219620318482E-003 14 6.924940972133682E-004 15 6.229154834919503E-003 16 -4.149960095148598E-003 17 -0.163389994051052 Sym= 8a Ene= -0.156943523249573 Spin= Alpha Occup= 0.00000000 1 0.449291841817525 2 0.566747000178862 3 -0.228270052402249 4 -0.199578103821276 5 -6.346535183391552E-002 6 -6.346536001587759E-002 7 -0.229031361213067 8 0.613418544820223 9 -0.247068055859735 10 -0.216013343002611 11 0.281669672754697 12 -0.131412673311906 13 -0.150256999442791 14 -0.229318248493518 15 -0.200494560560146 16 8.075367435659760E-002 17 -6.346535426294861E-002 Sym= 9a Ene= 2.001552148384661E-002 Spin= Alpha Occup= 0.00000000 1 9.662906585994335E-011 2 3.536999487991260E-002 3 0.141632012934995 4 -6.155238349521219E-002 5 -8.183721513277474E-002 6 0.228717112976831 7 1.192027218219531E-010 8 -1.164273419960437E-003 9 -4.662095911364281E-003 10 2.026117848102683E-003 11 -0.363801558771451 12 0.609018444440349 13 -0.245216885668899 14 -0.695745431905421 15 0.273758702666614 16 -9.354318168840982E-002 17 -0.146879899846796 Sym= 10a Ene= 2.001552165430313E-002 Spin= Alpha Occup= 0.00000000 1 6.862861667844555E-011 2 -6.583669598003428E-002 3 -4.329071358094183E-002 4 -0.137443816219981 5 -0.216851035491091 6 3.755241083131684E-002 7 6.074752309841948E-011 8 2.167143926981744E-003 9 1.424998897760857E-003 10 4.524233040047915E-003 11 0.616999251595155 12 2.326321807190029E-002 13 -0.640262469667055 14 0.200975623539911 15 0.544483130501533 16 -0.281158612066769 17 0.179298623660786 Sym= 11a Ene= 2.629186426472984E-002 Spin= Alpha Occup= 0.00000000 1 1.063010769686290E-009 2 4.242535149255738E-004 3 1.632894478590904E-003 4 -6.628779103591397E-004 5 1.003293149061748E-002 6 -2.999950369261376E-002 7 1.336960873059562E-010 8 -9.261617222871292E-004 9 -3.564663714895138E-003 10 1.447085732699877E-003 11 -6.697403514494105E-002 12 0.173042366016312 13 -0.106068330871371 14 6.265295098460572E-002 15 -0.498236797277331 16 -0.847205608877559 17 1.996657054007481E-002 Sym= 12a Ene= 2.629186427505109E-002 Spin= Alpha Occup= 0.00000000 1 5.701857944129252E-010 2 -7.424316545603521E-004 3 -4.527541368952726E-004 4 -1.590456985898180E-003 5 2.884792715185805E-002 6 -5.735189645170752E-003 7 7.167559845916752E-011 8 1.620752509568308E-003 9 9.883780649333328E-004 10 3.472021902321020E-003 11 -8.753845563853641E-002 12 0.693363899478219 13 -0.605825443839683 14 0.382326107813744 15 -0.362147028527081 16 0.390842768667483 17 -2.311273840253196E-002 Sym= 13a Ene= 0.113422059330430 Spin= Alpha Occup= 0.00000000 1 0.592631028169194 2 -0.692119593201603 3 0.278766684944553 4 0.243727640720782 5 -0.476760124514576 6 -0.476760093855502 7 0.184265882723611 8 -0.297734949237309 9 0.119919417549484 10 0.104846393501720 11 0.383067388816350 12 -0.178719669504587 13 -0.204347719311763 14 -0.311870073065873 15 -0.272670209048124 16 0.109824033754644 17 -0.476760115531814 Sym= 14a Ene= 0.155530476510902 Spin= Alpha Occup= 0.00000000 1 -0.960576337236428 2 -7.288546293222178E-002 3 2.935627164613607E-002 4 2.566635795476810E-002 5 0.393880186104569 6 0.393880230954992 7 9.683967823306409E-002 8 -0.241207732331674 9 9.715181382419733E-002 10 8.494051949227825E-002 11 0.498588011669583 12 -0.232615687919993 13 -0.265972323749590 14 -0.405919909065266 15 -0.354898646747700 16 0.142943376857737 17 0.393880199481466 Sym= 15a Ene= 0.202043310204168 Spin= Alpha Occup= 0.00000000 1 5.989418183638406E-009 2 -0.464284989575852 3 -0.386652903745401 4 -0.876202585107600 5 -0.854971926569347 6 5.754264925204618E-002 7 -2.948250323945368E-009 8 3.966223115197218E-002 9 3.303038777540170E-002 10 7.485088593548228E-002 11 -0.176157408413931 12 2.593982472069613E-002 13 0.150217583693234 14 -6.398833932893423E-002 15 -0.144407548809713 16 8.386264361645029E-002 17 0.797429275302717 Sym= 16a Ene= 0.202043311357622 Spin= Alpha Occup= 0.00000000 1 1.571170854530735E-008 2 0.191118473233520 3 0.916743464313467 4 -0.505813345518773 5 -0.427173744388712 6 0.954014277147571 7 -8.055939056823883E-009 8 -1.632655827982443E-002 9 -7.831416062330900E-002 10 4.320983987501710E-002 11 7.821022666026495E-002 12 -0.156834306704380 13 7.862408004411543E-002 14 0.182426111561931 15 -0.100401463159162 16 1.428103349960685E-002 17 -0.526840537464956