%chk=Int-p.chk %nprocshared=12 %mem=20GB #p opt freq=noraman b97d3/gen nosymm pseudo=read iop(1/8=10) Product -1 1 Al -5.30930153 2.86056188 4.83737431 O -4.01715353 2.66259288 3.41687831 O -5.00859753 4.51506888 5.55810531 N -6.25530853 4.34297688 2.95506331 O -7.07642253 2.51316288 5.06745431 O -5.45992753 0.43527288 2.79270331 C -6.07337353 5.24050388 5.89783831 C -6.88949453 5.84548688 4.90608331 C -8.04308653 6.55286888 5.25634931 C -8.39822353 6.65510388 6.59597131 C -7.62815453 6.09087988 7.60754131 C -6.47477153 5.40021788 7.24160931 C -6.45929953 5.73119988 3.46286731 H -8.68205553 6.97618388 4.48755631 H -7.92604853 6.15403188 8.64761131 C -8.22795553 3.11965588 4.86249531 C -9.19965953 3.22561988 5.88404931 C -10.42231453 3.86859088 5.70881531 C -10.70384953 4.41171088 4.46026531 C -9.78940853 4.34170788 3.41573431 C -8.56062553 3.70888988 3.61487031 H -11.12020253 3.95714888 6.53315331 H -10.01698953 4.80085188 2.45744631 C -7.52526453 3.70436488 2.52854631 C -3.36584953 3.84326788 3.11311331 C -2.21283053 4.25519488 3.78667531 C -1.58618053 5.46577088 3.49618431 C -2.15024553 6.27005888 2.51284731 C -3.34051653 5.93390588 1.87723031 C -3.96410853 4.72654288 2.20371131 H -0.68148253 5.75663988 4.01611531 H -3.79651253 6.61148288 1.16190631 C -5.35949553 4.39067088 1.76401631 C -5.95832853 -0.75997912 3.02665531 C -7.33928653 -0.94007912 3.34024431 C -7.88780153 -2.14997012 3.75314331 C -7.06816153 -3.27330812 3.77666231 C -5.75930853 -3.20344012 3.32774531 C -5.21081453 -1.97364412 2.93721931 H -1.87751453 -2.13856512 0.58909531 H -8.93535853 -2.20675712 4.02664231 H -5.15469153 -4.10574212 3.27662231 H -5.28782453 -0.89662512 0.58623931 Al -3.69393853 1.00647588 2.38314331 H -1.46752553 -1.35769912 2.13073231 O -1.88392353 1.47238488 2.10643131 N -3.39518353 -0.94858612 1.48224131 O -4.19984853 1.70266988 0.70424531 H -7.27335153 2.67824188 2.23871931 C -1.15500953 1.18140088 1.05454131 C -1.20279953 -0.10627612 0.44777831 C -0.48135553 -0.40106812 -0.71152069 C 0.33822047 0.57083088 -1.27172469 C 0.47523747 1.82630788 -0.68755069 C -0.25630653 2.10477188 0.46402231 C -1.95025253 -1.19948112 1.15960731 H -0.56827753 -1.37767512 -1.17895769 H 1.11950147 2.58252688 -1.12160569 C -3.87422153 1.28024588 -0.49635469 C -3.46228853 2.15793088 -1.52847169 C -3.08883853 1.71939088 -2.79631269 C -3.13780253 0.35457488 -3.06557969 C -3.52874953 -0.56117212 -2.09562869 C -3.88733053 -0.10291112 -0.82700069 H -2.75470453 2.42805388 -3.54551969 H -3.53011353 -1.62542712 -2.31666269 C -4.25956353 -1.07022512 0.25549931 H -4.18958453 -2.10376812 -0.11724869 H -5.49127253 6.23476788 3.36908431 H -7.17688953 6.26243188 2.81367531 H -7.92882953 4.22333988 1.63979731 C -3.78982853 -2.02650212 2.43527831 H -3.63557753 -2.99563112 1.93176131 H -3.08652953 -1.98652512 3.27020231 H -5.37008153 3.41016888 1.28367531 H -5.72674753 5.13364888 1.03589431 O -3.17493453 0.12885288 4.09374031 C -2.23013453 -0.02755612 4.86973531 O -2.34159953 -0.17570112 6.16272531 O -1.00303053 -0.12812212 4.36923331 C 0.18156147 -0.45885412 5.18793431 C 0.97499647 -1.36643812 4.23903531 H 0.36891347 -2.22344912 3.93998331 C 0.91375047 0.83041788 5.54572631 H 0.23961847 1.46424188 6.12975331 H 1.75134747 0.55878288 6.20218131 O -4.57401053 1.68060288 5.95424731 C -3.69055753 -0.39633612 6.80624031 C -4.89164053 0.36372088 6.22322431 H -3.47982553 -0.00017412 7.80384131 C -3.94390653 -1.91158812 6.81786331 C -6.02197753 0.23227988 7.28242731 H -3.64808153 -2.32194012 5.84283431 H -3.30494053 -2.38366912 7.57586031 C -5.43793453 -2.23228712 7.07026631 H -6.95841753 0.46826688 6.77165631 H -5.86205553 1.02485388 8.02270831 C -6.08502453 -1.15963912 7.95830031 H -5.52868653 -3.23030512 7.51820331 H -7.12533653 -1.42984512 8.18042831 H -5.55987953 -1.13808112 8.92592831 C 1.42569947 1.56316888 4.29570131 H 0.57140047 1.90783488 3.70396731 H 1.97935747 2.45956188 4.60135431 C 1.56622347 -0.62927012 3.04566331 H 0.71394547 -0.35386612 2.40580731 H 2.19656547 -1.30541612 2.45760431 C 2.31286847 0.65315388 3.43416831 H 2.61342547 1.17915488 2.51985931 H -5.21463253 -0.17202512 5.32079531 H -5.96639253 -2.27227412 6.11130631 H -0.15617453 -1.00225112 6.07227631 H 3.23240647 0.39147888 3.97800931 Cl 1.23053147 0.20796688 -2.79330769 Cl -2.65076353 -0.23653812 -4.69613669 Cl -3.34911753 3.90683688 -1.17228969 Cl -1.32708553 7.81108888 2.08077731 Cl -7.72690953 -4.84216712 4.36776331 Cl -5.50200653 4.63090588 8.53086031 Cl -8.83681753 2.55357488 7.50285131 Cl -12.27561353 5.25883188 4.20384331 Cl -9.92959953 7.50045988 7.04003331 Cl -1.55240053 3.26702188 5.10705131 Cl -8.47329153 0.41907588 3.15750931 Cl -0.05642553 3.71517888 1.20746031 Cl 2.48653300 -2.33576100 5.38471000 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** Cl 0 S 2 1.00 2.2310000 -0.4900589 0.4720000 1.2542684 S 1 1.00 0.1631000 1.0000000 P 2 1.00 6.2960000 -0.0635641 0.6333000 1.0141355 P 1 1.00 0.1819000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 CL 0 CL-ECP 2 10 d potential 5 1 94.8130000 -10.0000000 2 165.6440000 66.2729170 2 30.8317000 -28.9685950 2 10.5841000 -12.8663370 2 3.7704000 -1.7102170 s-d potential 5 0 128.8391000 3.0000000 1 120.3786000 12.8528510 2 63.5622000 275.6723980 2 18.0695000 115.6777120 2 3.8142000 35.0606090 p-d potential 6 0 216.5263000 5.0000000 1 46.5723000 7.4794860 2 147.4685000 613.0320000 2 48.9869000 280.8006850 2 13.2096000 107.8788240 2 3.1831000 15.3439560