%chk=LO-ts-RCa-trans.chk %nprocshared=8 %mem=30GB #p opt=(TS,CalcFC,noeigentest) freq=noraman b97d3/gen pseudo=read nosymm LO-ts-RCa-trans -1 1 N 1.49178400 11.91307700 0.25482800 O 3.82427500 10.35601400 0.01046100 O 0.96627200 9.13008000 0.11598500 O 1.84196100 10.92262300 -2.34615100 C 2.58299900 12.93764500 0.26716100 H 2.85552000 13.10828500 -0.78395000 H 2.17254700 13.88831900 0.65492000 C 3.78014100 12.52033900 1.07552900 C 4.34079900 11.23531800 0.86975900 C 5.49546900 10.85855700 1.61247800 C 6.04522300 11.76551900 2.52430500 H 6.93125200 11.46293300 3.09140500 C 5.49539700 13.04352900 2.74570700 C 4.35427300 13.39403600 2.01212500 H 3.89536300 14.37566700 2.16507800 C 1.11333900 11.55692800 1.65812100 H 2.00851100 11.11448600 2.11656700 H 0.88796700 12.48610900 2.21343500 C -0.05241800 10.61037600 1.73001000 C -0.03609400 9.42533300 0.95312900 C -1.12856600 8.51852600 1.06022400 C -2.18762800 8.82592200 1.92123200 H -3.02414900 8.12325700 1.98662200 C -2.22298500 10.00439100 2.69123400 C -1.14165900 10.88614200 2.57147300 H -1.13669000 11.81658900 3.14752100 C 0.29895000 12.45980800 -0.46549400 H -0.44544800 11.65132800 -0.48358200 H -0.13271200 13.28254100 0.13420200 C 0.60550300 12.93515100 -1.85882400 C 1.33518100 12.09395300 -2.73324700 C 1.54539600 12.50726700 -4.07857000 C 1.04804400 13.74544700 -4.49587500 H 1.21838300 14.05446100 -5.53184300 C 0.34341700 14.60688700 -3.63137200 C 0.13709100 14.17808700 -2.31371200 H -0.41014700 14.82081800 -1.61723200 Al 2.20346900 10.12125800 -0.76484600 C 2.51666200 7.93324000 -2.67321100 O 2.92222100 8.59987300 -1.67424000 O 3.22958100 7.09242500 -3.30039800 O 1.24230800 8.10893300 -3.08163400 C 0.81977900 7.26188100 -4.20943700 C 2.02341200 6.58915200 -4.89103800 C -0.30586700 6.32079000 -3.74763900 H 0.40250700 7.97720800 -4.92352700 C 2.24050700 5.09444600 -4.80350100 C 0.04382300 4.85658900 -3.36841700 H -0.84037700 6.81397000 -2.92475100 H -0.98572500 6.25984400 -4.60559400 C 1.01276500 4.24914900 -4.41824300 H 2.61038400 4.75455800 -5.78039500 H 3.05960500 4.94007300 -4.08660200 H 0.43090500 4.11315300 -5.33837000 H 1.35109800 3.26027000 -4.07111400 Cl 0.26753900 6.18312900 -6.98454400 C -0.17730000 15.94117100 -4.12023500 H 0.62168600 16.54978100 -4.57549600 H -0.96112600 15.81990800 -4.88735300 H -0.61186700 16.52596200 -3.29583100 C 2.29246100 11.58230300 -5.00584600 H 3.29470500 11.35043000 -4.61353200 H 1.76931500 10.61776600 -5.09394400 H 2.39528300 12.01869000 -6.00970800 C -1.11462500 7.25632300 0.23792900 H -0.90305900 7.47907300 -0.81644700 H -0.31826900 6.57180500 0.56594200 H -2.07266700 6.72194600 0.30439600 C -3.38847600 10.30043000 3.60989800 H -4.35255400 10.23970200 3.07838400 H -3.44245900 9.58601700 4.44935800 H -3.30922500 11.30927700 4.04162500 C 6.12546100 14.00186700 3.73309700 H 6.33809800 13.51212300 4.69745600 H 7.08395600 14.40497500 3.36223800 H 5.46570700 14.85947300 3.93242500 C 6.07690800 9.48444000 1.39448500 H 5.33662000 8.70216300 1.62326700 H 6.35324600 9.33506500 0.33974700 H 6.96608700 9.32516100 2.02214400 C 2.89764000 7.39217200 -5.82478800 H 2.77976900 8.46829900 -5.64539600 H 3.94924900 7.12250400 -5.65849300 H 2.61960500 7.17096100 -6.86034100 H -0.90019300 4.30692500 -3.51098800 C 0.41768800 4.59001400 -1.91396800 C -0.33809400 3.73753400 -1.19436600 H -1.22279800 3.25360300 -1.61541500 H -0.10017900 3.49968300 -0.15481700 C 1.60984500 5.26001900 -1.27844600 H 2.50937500 5.19630300 -1.90242800 H 1.41677800 6.32780700 -1.10709900 H 1.83390700 4.81202500 -0.29984100 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