%chk=Al-ephx-ts3b-1_opt.chk %nprocshared=8 %mem=28GB #p opt=(TS,CalcFC,noeigentest) freq=noraman m062x/gen pseudo=read nosymm Al-ephx-ts3b-1_opt -1 1 N 1.48996300 11.26940000 -0.30535100 O 4.06073000 10.13727300 -0.44953700 O 1.45258300 8.54131900 -0.55592400 O 2.46545800 10.40801300 2.02482700 Cl 6.60020100 9.93122800 -1.89309100 Cl 5.73925600 15.18628300 -2.98696900 Cl -0.05803300 6.08096500 -1.07488700 Cl -3.02609300 9.30969600 -4.29540600 Cl 2.51620400 9.82988700 4.90088500 Cl -2.31961800 12.32266100 4.87894300 C 2.34769300 12.45876200 -0.08942600 H 2.58459400 12.48661600 0.97629300 H 1.77144400 13.36082800 -0.33807800 C 3.62264400 12.45111400 -0.89770600 C 4.40620200 11.27866200 -0.98708600 C 5.60101500 11.37549100 -1.72505300 C 6.02321100 12.54527800 -2.32956100 H 6.95100400 12.57045300 -2.88375200 C 5.22371700 13.66801500 -2.21204800 C 4.03119600 13.62966900 -1.51531800 H 3.41912300 14.52112600 -1.44763400 C 1.19917000 11.10803900 -1.75045200 H 2.15355100 10.92357700 -2.25171900 H 0.79015400 12.04721000 -2.14936600 C 0.25405000 9.97277900 -2.03974700 C 0.49761400 8.72645800 -1.42619400 C -0.36208700 7.67033800 -1.77825200 C -1.42062200 7.82292300 -2.65568600 H -2.06289700 6.98559000 -2.89147600 C -1.63864500 9.07416100 -3.20648700 C -0.81482600 10.14568300 -2.91214600 H -1.00457800 11.11345900 -3.36100900 C 0.22020600 11.43197100 0.43447800 H -0.43366100 10.60668700 0.14093000 H -0.27117500 12.35891400 0.09978600 C 0.30357500 11.41723200 1.94458900 C 1.37733200 10.81579500 2.62891300 C 1.23198900 10.66107100 4.02100800 C 0.12407200 11.10087900 4.72012900 H 0.05190500 10.95063100 5.78839000 C -0.88703200 11.72592100 4.00745000 C -0.81112900 11.88422000 2.63880700 H -1.63167500 12.34961300 2.10426300 Al 2.62332700 9.52034600 0.44329200 C 0.61353500 7.22835900 3.29437600 C 1.37528200 6.06303600 3.92735600 C -0.62788100 6.83948200 2.50229700 H 0.35454700 7.94273800 4.07680600 H 2.21396500 6.27537200 4.56663500 H 1.24733600 5.05890100 3.56475600 I -0.08430100 5.63752600 5.90425000 H -0.35494900 6.07797400 1.76411500 H -1.35833400 6.40354500 3.18877600 O 1.48076100 7.96118300 2.41390300 C 2.58105000 7.28898400 2.00719900 O 3.30827700 7.93699600 1.19233500 O 2.75177300 6.16713100 2.46993400 C -1.21319900 8.06157200 1.79384400 H -1.35169700 8.87233300 2.52389100 H -0.47930200 8.42153800 1.06522400 C -2.53391300 7.79736400 1.07759600 H -3.28359400 7.45895200 1.80105200 H -2.39821200 6.98229400 0.35865300 C -3.03515200 9.04623200 0.35386400 H -3.98732000 8.87330400 -0.15328200 H -3.17141900 9.87106600 1.06065900 H -2.31446400 9.36661700 -0.40561300 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 **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 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 I 0 I-ECP 3 46 f potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-f potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-f potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-f potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657