cluster cations: solvation induced reaction of sco and ... › suppdata › c9 › cp › c9cp02171j...

Supporting Information

Infrared Photodissociation Spectroscopic Studies of ScO(H2O)n=1-3Ar+

Cluster Cations: Solvation Induced Reaction of ScO+ and Water

Yinjuan Chena, Jiaye Jinb, Ke Xina, Wenjie Yua, Xiaopeng Xinga, Xuefeng Wanga* and Guanjun Wangb*

a School of Chemical Science and Engineering, Tongji University, 1239 Siping Road, Shanghai, 200092, Chinab Collaborative Innovation Center of Chemistry for Energy Materials(iChEM), Shanghai Key Laboratory of Molecular Catalysis and Functional Material, Department of Chemistry and Laser ki09uu-Chemistry Institute, Fudan University, Shanghai 200433, China

* To whom correspondence may be addressed.

Email: [email protected], [email protected]

Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2019

Fig. S1．Optimized structures of the minimum-energy isomers of ScO(H2O)n+ (n=1-3). The relative energies (with ZPE correction) are given in kcal/mol.

Fig. S2. Optimized structures of the minimum-energy isomers of ScO(H2O)nAr+ (n=1-3). The relative energies (with ZPE correction) are given in kcal/mol.

Fig. S3. Experimental infrared spectra (black) and simulated vibrational spectra (blue) of ScO(H2O)2Ar+ in O-H stretching frequency region. The two dashed red lines are corresponding to the symmetric (3657 cm-1) and asymmetric (3756 cm-1) stretches of the isolated water molecule.

Fig. S4. Experimental infrared spectra (black) and simulated vibrational spectra (blue) of ScO(H2O)3Ar+ in O-H stretching frequency region. The two dashed red lines are corresponding to the symmetric (3657 cm-1) and asymmetric (3756 cm-1) stretches of the isolated water molecule.

Table S1. Anharmonic frequencies of isomers computed by DFT at B3LYP/aug-CC-PVTZ level (IR intensities are listed in paretheses in Km/mol).

isomer Freq. (cm-1) 1B_ 1 3617.970 (198.02)

3544.977 (128.92)3137.008 (2.44)3616.768 (1.65)3543.991 (2.83)

fundamental Band

overtonescombination band

2A_ 1 3708.358 (190.67)3702.941 (347.15)3608.856 (136.62)3548.907 (151.04)3177.926 (2.76)3762.083 (2.23)3625.891 (8.70)3675.354 (2.44)

3617.929 (50.41)

fundamental Bands

overtonescombination Bands

2B_ 1 3674.531 (217.00)3687.732 (268.32)3593.595 (41.99)

3023.915 (1662.35)1573.601 (32.55)3108.346 (1.29)3170.645 (92.57)2147.169 (130.96)2621.036 (4.13)2681.055 (3.80)3451.093 (2.62)2784.496 (3.05)

fundamental Band


2C_ 1 3633.958 (299.93)3628.388 (44.80)3562.243 (61.91)3557.826 (149.06)3758.534 (4.36)3751.063 (1.57)3744.876 (2.06)3740.085 (4.56)

fundamental Band

combination Bands

3A_ 1 3758.973 (219.56)3754.917 (337.00)3642.028 (131.35)3636.311 (123.46)3579.044 (131.54)3527.435 (378.17)3197.151 (5.42)3174.879 (1.57)3199.450 (2.70)2203.377 (10.37)2112.678 (4.49)2149.645 (1.07)4367.106 (4.34)3722.785 (26.47)3668.124 (70.89)3781.425 (1.41)3782.851 (1.75)3717.008 (69.34)3627.917 (1.40)

fundamental Band


Fig. S5. Potential energy surfaces for the reaction of H2O+ScO+ HOScOH+. The relative energies calculated at the B3LYP/ aug-CC-PVTZ (in black) and CCSD(T)/ CC-PVTZ (in red) level are given in kcal/mol.

Fig. S6. Structures of transition states and reactants in potential energy surfaces.

Standard orientations and frequencies of [ScO(H2O)n] + (n=1-3) isomers

1A Standard orientation

Atomic NumberCoordinates (Angstroms)

X Y Z

21 1 8 8 1

0.0000000.0000000.0000000.0000000.000000

0.000000-1.563844 1.563844 2.236815-2.236815

0.448869-0.447104-0.447104-1.136293-1.136293

Frequencies

IR intensity

155.8785 396.7370 487.2022 493.4209 500.6841 806.9980 830.1098 3835.82163844.8230

3.8157 178.9095 146.3928 0.0015

366.9070 57.0643 325.8224 499.5785 245.4500

1B Standard orientation


X Y Z

21 8 8 1 1

0.000000 1.497468-1.156908-0.631394-2.093090

0.635136-0.034078-1.200901-2.015534-1.442481

0.0000000.0000000.0000000.0000000.000000

Frequencies IR intensity136.6891 304.0806 390.9289 443.2987 533.5747 1043.84041645.31303731.32663813.9327

42.4774 22.8198 43.6358 258.0684 47.5368 182.7139 120.4320 140.5887 226.4597



X Y Z

21 8 8 1 1 8 1 1

-0.234747 0.143342 0.143342 0.433641 0.433641 0.143342 0.311102 0.311102

0.168827 0.892295 0.892295 1.471803 1.471803-1.967997-2.510855-2.510855

0.000000 1.633338-1.633338-2.343065 2.343065 0.000000 0.784125-0.784125

Frequencies IR intensity13.1378 72.4880 129.7759 249.4791 386.1323 403.7782 423.1016 458.5776 484.8889 489.2049 528.5421 763.6576 816.4039 1654.44783729.30843801.31473867.81753873.8881

5.1246 1.5108 5.4080 0.0009 4.1925

143.4233168.0774188.0302441.949410.0033 25.3461 82.8572 363.2034112.6291189.0082222.6700458.2564188.4679



X Y Z

21 1 8 8 1 8 1 1

1.058064 2.279663 2.046241-0.724164-1.670925-3.229814-3.962184-3.604019

-0.497503 1.957404 1.024907-0.437914-0.130791 0.378944-0.195871 1.089324

0.003728-0.037520-0.023142 0.038073 0.032295-0.047778-0.294045 0.483767

Frequencies IR intensity16.8779 63.1979 110.8555 182.7923 187.9530 225.8334 336.0522 437.5843 484.9024 794.5542 848.6577 871.8664 973.4621 1637.56933190.56583789.74463859.05523882.4435

6.1005 8.2934 22.1884 24.6157 212.454692.3241 12.8120 167.4621184.6079135.6376156.1009158.4949112.424445.0452 2680.84037.7807 315.0021136.0537

2C Standard orientation


X Y Z

21 8 8 1 1 8 1 1

0.265047-1.299021 0.265047-0.578363 0.871071 0.265047-0.578363 0.871071

0.296773 0.851784-0.613006-0.512874-1.106326-0.613006-0.512874-1.106326

0.000000 0.000000 1.994463 2.460067 2.561780-1.994463-2.460067-2.561780

Frequencies IR intensity26.5950 97.6990 146.0794 279.5747 292.4562 328.5349 406.0420 423.0733 432.8690 503.5908 516.4891 1015.25671639.54761641.98733741.63413743.69023829.72353830.4261

1.1499 21.5124 45.3490 7.1876 73.2009 1.9162 16.5077 97.6341 419.7862 0.0198 90.6523

194.5943 226.7439 25.9210 213.7366 38.2582 21.4422 388.9124

2D Standard orientation


X Y Z

8 21 1 1 8 8 1 1

-0.402660-1.212754 0.661494 1.308757 0.446937 2.282512 1.763657 3.119618

-1.366891 0.069632 2.298080 0.792235 1.359761-0.356479-1.171501-0.472214

-0.047314 0.018145-0.000713-0.035088-0.040047 0.091240-0.005236-0.371045

Frequencies IR intensity

102.0850 41.8580

125.6973195.2229248.2086334.1784338.3599429.6405473.7735534.7463798.4212990.08341013.72311609.05501678.10992593.10083687.40783827.01673846.4615

25.366769.312720.8924139.0094114.626697.443061.2210152.344438.401592.0458183.508768.987590.6728

1688.8269118.7766199.2279188.1432


Atomic Number Coordinates (Angstroms)X Y Z

218818111181

0.0000000.0000001.7913802.326178-1.791380-2.3261782.326178-2.3261780.0000000.0000000.000000

0.0000001.6527790.000000-0.7793500.0000000.7793500.779350-0.7793502.342908-1.652779-2.342908

0.1705630.987433-1.094102-1.295220-1.094102-1.295220-1.295220-1.2952201.6528840.9874331.652884


62.089470.294978.3635121.0481135.6633219.1622243.3115341.6147355.0643374.1606391.9306395.6029447.0748454.3518465.4338511.0002520.8439735.3203787.11011644.63391647.17633750.23563753.16103829.78233830.44893892.17593896.5801

0.00007.47034.33164.72170.93250.000011.163612.5235112.5776274.55430.3128

142.8663207.94840.0000

406.53810.000047.184094.1403360.0456197.617032.4007237.247863.32480.0000

390.2598357.4198175.4908


Atomic Number Coordinates (Angstroms)X Y Z881211188111

-1.5876511.0542922.028968-0.722237-1.481272-2.784549-1.8611503.720730-1.7620164.1855744.370502

1.700887-0.162966-0.1174590.161221-2.531792-1.695252-1.648976-0.1037742.5900940.489957-0.402557

0.246099-0.190805-0.059753-0.2583570.3303310.5042720.2199750.1932980.5615030.791644-0.451033


24.293034.9963

4.55241.7535

48.798174.7530106.4130152.4039165.7529199.4830257.7188309.2558384.5964397.0945432.1290473.3819524.9027763.1985792.7624842.2314905.29441637.73711651.28643382.70943740.34833793.60353815.54873884.09103887.6069

7.90380.846512.925251.3151164.405180.29331.870015.237316.0945228.4860171.7456219.570432.4703109.8220144.6218252.8696108.996054.7328113.02452201.5882160.801728.1495215.0215266.9775130.4488

3C Standard orientation


218818181111

0.0000000.0000000.0000000.0000001.9081262.492763-1.908126-2.4927630.0000002.297455-2.297455

0.0000000.0000002.2033142.878395-1.101657-1.439197-1.101657-1.4391972.652873-1.326436-1.326436

0.099592-1.5722420.3664051.0544400.3664051.0544400.3664051.054440-0.490181-0.490181-0.490181


55.912555.913896.8993132.5234132.5487238.5709270.7983270.7986305.1255374.2164374.2206379.9467422.8043422.8058482.2903482.2939509.3820984.30851630.02671630.02671634.04863752.11423752.11423755.01843846.30313846.30313847.4481

1.37691.376521.814142.765242.75010.0000

107.8610107.87080.31903.33643.33570.0000

325.2060325.25580.29160.2929

119.4545204.7878192.4504192.439012.7837139.9950140.023645.788127.363927.3602503.3078

3D Standard orientation


211881811

-0.0005082.2325941.562940-1.570549-2.238773-3.359146-3.536434-4.178320

-1.2809620.331177-0.395782-0.4061880.3221101.5819102.1749211.523002

-0.0009970.0357230.037052-0.032043-0.0304440.028394-0.7091470.531124

811

3.3730484.2749713.406280

1.5704971.4298872.315614

-0.037586-0.3440430.571179


26.955861.955175.430376.076786.2889129.0478192.5574199.0989201.1262222.4795233.4311316.3764321.3430802.3094816.6800839.7963859.5723931.8962946.48511637.02701637.61213286.52263339.18353790.58883791.36033883.70683884.8527

0.15082.348919.51404.75104.009272.622954.6695148.244519.0637171.9858215.200911.43727.2374

199.201222.904749.7694258.6480174.380462.825378.689426.5384

3042.50451571.072632.010328.0389124.1563123.7885

3E Standard orientation

Atomic NumberCoordinates (Angstroms)X Y Z

811821118811

0.063492-3.308229-2.654426-2.536415-0.6161241.8830071.4071821.1198742.6236353.4829721.963400

-1.2684130.303734-1.108928-0.1789280.2599210.7013732.2633761.376477-0.617018-0.853365-1.261471

0.409194-0.911396-0.831674-0.5902610.406142-0.251447-0.341923-0.103086-0.460507-0.096810-0.138465


25.315077.3669122.0217157.2904200.1198276.8399286.8706315.3676338.3709363.5184413.2843450.9011469.9730514.8952609.0269798.2701977.28221006.23281607.47551643.01591676.35282623.83613569.19973744.25523829.55313840.46493847.0464

1.67995.190739.60384.294185.64113.479919.3686151.9543105.116142.6849221.2435134.439136.212738.2105221.354724.6397185.8716108.021783.2518129.641585.3685

1513.2288338.4989130.4035199.2139187.8766159.3052

3F Standard orientation


821118811811

-0.269224-1.963799-2.4117824.551446-2.4740604.0531802.8927434.6035182.2177862.6581900.724199

-0.816401-0.2941772.2616591.4346141.3697950.948415-0.2895140.936076-0.940951-1.790482-0.861506

0.1093720.209655-0.679742-0.405580-0.3280540.259696-0.1928121.049525-0.479756-0.571990-0.092229


25.491834.921969.597298.7186111.9195179.8850191.1528206.6796228.2173268.4818304.5744432.0237481.3440503.2688771.8624787.6608887.8052955.50511103.26061631.06421660.39862836.67183472.32323790.36473858.02973867.87693884.1702

1.44424.437911.837424.184933.445848.596065.375943.6130192.528230.701778.5321173.3684180.233017.2491110.4305169.6393153.766697.095395.605878.99614.1182

3898.1732787.661825.6488109.5115291.6155118.1413

3G Standard orientation


218118181811

-1.878494-3.091737-3.4418572.975430-0.1472545.0317884.4582105.0214262.1297802.3113720.758220

-0.5660510.7595391.6408960.475848-0.202466-0.233456-0.420078-0.8065190.9632111.7528560.255785

-0.0444770.2546830.408724-0.058287-0.1943820.9676740.217146-0.461179-0.157622-0.674822-0.206691


16.440132.018655.2172101.0467112.0773177.7518191.6298200.2069216.3434270.2030302.1051434.7251484.7404498.7346774.5222785.5584887.9883955.93431103.42771631.22541659.0447

0.54786.35340.469951.720622.170317.539376.915979.9822203.278030.569546.3750165.6420170.375934.2806113.3767175.7103146.1722104.064393.728573.57188.3996

2832.08363471.15703791.68293858.94163866.89013885.8154

4027.6378826.246326.750990.9897306.5307117.7895

3H Standard orientation


811811811218

-1.325715-2.217766-1.453540-3.619728-4.103154-4.2813832.2695013.0869672.3969110.7245061.595610

-0.645036-0.202247-1.5302740.6191000.9538970.4074131.4119271.0109012.367879-0.116538-1.456024

0.1894290.1304510.553152-0.0073820.756436-0.6757400.1687220.4970470.155413-0.2660670.170561


17.995043.486850.8550107.9987144.1408155.1809246.2931283.2112312.8609349.0195353.9776410.7887426.9494459.7669501.4472671.7983946.26981008.19651629.75201635.50641672.51283157.41793746.65573779.02913799.19713838.60523867.2891

4.15624.929210.228811.335022.379029.379554.382453.7204229.604311.543523.180485.7197244.223972.866535.232334.8155115.9130217.3375150.4411103.864217.5000

1851.5118116.419146.4683141.1857195.9051145.1712

3I Standard orientation


811811811218

-1.417430-2.333391-1.014272-3.952543-4.665923-4.3176050.4321650.263025-0.4682882.0198871.202661

-0.153073-0.160415-1.024980-0.060801-0.088470-0.4100121.3575182.3039520.7917830.030152-1.399275

0.5754890.2085610.455187-0.3062120.340477-1.1258300.0420810.0838510.246526-0.1332070.012214


34.585051.506190.5890109.7777120.8071194.3761236.3866251.8965307.4207341.0112388.2011482.5798526.3083

10.023117.35556.667135.640716.537361.9389135.2694128.644829.4870153.672278.898864.795282.1137

616.6910813.6182869.51551005.05931136.58941571.72101639.55071666.83281932.42723363.63163749.26393789.15043838.91153881.4732

174.364947.773031.2034123.446993.6377468.0387263.5236277.28862012.37561133.4524211.001525.3633179.5261126.3784

3J Standard orientation


811811811218

2.1485802.9101252.4944074.1688404.7519544.660943-0.162301-0.2086520.794790-1.912065-3.061394

0.9817060.3538111.856512-0.798211-0.925944-1.0962050.2833570.1246700.567515-0.024461-0.512685

-0.081401-0.0680250.122508-0.087877-0.8438190.6846110.6576981.6084390.415181-0.4945200.569834


28.769739.433260.270570.1483122.6950144.7353227.2893249.9658304.6521306.5566343.7775434.6448508.1223532.3393736.7561845.89831031.85041134.19991617.16651643.81421689.40262635.02783364.93153787.54413804.99043841.53703878.7846

3.963126.405520.54363.571720.121617.6882104.9867180.3633100.759715.903187.6460140.377920.635624.986827.8856112.4069231.577582.6617100.486432.23978.9663

3191.49341000.346433.5226138.0631111.6458129.2560

Standard orientations and frequencies of Ar-tagged isomers

1A_ 1 Standard orientation


21881118

0.0000000.0000000.0000000.0000000.0000000.000000

0.0000001.586330-1.586330-2.2743362.2743360.000000

0.5766891.4466691.4466692.1201122.120112-2.194300


33.800541.1489114.1336186.8259

15.67402.57951.201516.1912

390.6410472.6635493.3850497.0867791.7199822.98203848.52563856.2448

166.7175157.26680.0321

351.665982.0757312.9802479.0483254.3535



21188118

-1.800305-2.7335410.0000000.926850-2.9832673.429508

0.552716-0.9911570.5363050.267516-1.921390-0.350797

0.0000000.0000000.0000000.0000000.0000000.000000


15.917456.532170.0183161.2499413.9619488.2175514.0852543.6741808.1139834.91863770.95763843.1058

0.726011.694314.03496.8266

169.6737166.7067120.1058154.240170.9207311.9924831.2947340.3395

1B_1 Standard orientation


82111818

0.7970650.4510102.9365903.1868102.496756-2.330288

1.599740-0.001232-1.652941-0.113117-0.792974-0.259011

0.000602-0.0009900.0005640.0021080.0007290.000415


15.727954.1883114.8292161.0201302.9116388.4497445.6198525.93221035.13851644.39963736.14913820.2210

19.18898.81213.954854.316727.193453.1835246.357445.5276183.4962124.2047140.8854216.7415

1B_ 2 Standard orientation


82111818

-2.887039-1.8003381.000639-0.0606210.0480543.309943

0.691249-0.5283370.4299981.5797970.617429-0.076897

0.000067-0.0000220.0000410.0001440.000066-0.000044

Frequencies IR intensity32.5409 41.0195 73.1548 153.0392 380.5422

21.4082 21.2532 5.4073 51.5430 10.6714

405.2295 472.5153 561.1137 1043.20591645.58213675.69893775.6405

42.3859 229.799441.8387 189.799390.5370 492.1583275.7329



82111818

1.1993461.897623-0.037056-0.7236320.138448-2.766207

-1.4174460.0592502.2888310.8841141.338897-0.210489

-0.000218-0.000159-0.000043-0.000080-0.0000770.000324


21.500949.794494.2195150.4866315.5843402.9810520.2727561.96361041.78621648.31413624.51793800.3129

2.575930.633443.508720.979666.595346.1519158.044140.7893176.386591.2017508.2846240.1859



18812111818

-1.165687-0.872400-0.871275-1.163568-0.484880-1.675988-1.676736-1.3432102.253309

-1.550729-0.945078-0.962279-1.575409-0.1993762.2686722.2760181.8064810.198630

2.3091071.624618-1.615283-2.2935070.000807-0.7910050.768023-0.009135-0.000620


42.124757.969579.915087.8021131.7340164.4882253.7959385.5100392.2841397.3394456.2682457.1782466.8005529.6107759.4987800.71231650.56033741.08173816.59373876.26263881.7135

3.47290.31201.26513.45816.03828.23634.82435.4809

151.8492182.1159169.183219.5186388.605724.681587.5219321.4323115.6245172.9473205.7927398.7333211.3562



188121

-3.869744-2.952567-1.247315-1.422535-1.423214

-1.220806-0.9361021.8810082.8251990.062670

-0.002229-0.001283-0.000322-0.0022060.000953

11818

1.3335560.4965140.4262553.529928

-0.733950-2.051947-1.0867140.055550

0.000096-0.0002670.000311-0.000281


8.762722.983537.389262.9761112.2089134.9977319.2016397.6594399.4229454.2088471.8659481.5534498.8402561.5809762.8527815.09741656.29883641.21263778.93043869.63173875.6709

9.96701.68100.10603.27826.804110.016828.7764143.59341.2409

191.7570145.62891.2868

391.355117.699391.0009356.450689.6046599.8936243.0381444.7739193.0725



18812111818

2.4334802.238170-0.417589-1.3697551.3732092.2056033.4797182.549964-3.919489

2.5851111.692684-0.172697-0.0940230.156912-2.532119-1.654333-1.631109-0.039490

0.5387720.242465-0.164630-0.048414-0.2347620.2799080.4670750.1988420.082180


28.495431.609850.607866.960483.3021141.2758255.8085389.4630411.6199422.3564475.5725493.3006518.2421532.8613767.6465816.83831653.45123732.67623806.09643827.52833872.5595

2.05260.69557.07998.36520.65107.30911.46019.0682

201.7383157.7043228.5778137.3534146.124727.706179.0033361.7324114.7416192.0780208.7686676.8585288.8695



21188181118

0.2441820.2675630.458806-1.365604-2.337565-3.966719-4.337533-4.6780462.496995

0.4889853.2393402.297993-0.295225-0.487609-0.830347-1.718704-0.231584-1.136083

0.006083-0.026923-0.0155920.0342930.027757-0.046336-0.0334700.203119-0.004286


25.914630.580648.906662.230998.3218118.4523159.1105192.1418216.5658320.0603425.8287481.4112784.4629832.4691857.5587934.63191637.00293269.68573792.93963868.68713886.5886

4.74330.43593.880016.01510.88331.8859

246.039239.764263.090614.1272166.3435179.2774139.4157112.7953207.0870107.432146.26432570.03434.5978310.5546132.4022



21188181118

0.978263-1.603294-0.7877452.2118792.6628383.3995694.3013223.212977-3.761500

-1.417920-0.498483-1.011395-0.1284670.7575012.2318102.3555152.9669600.858847

0.0015330.0057630.006533-0.037341-0.0325110.0452720.359772-0.5479230.003722


12.711635.293950.892753.110663.0669107.5926183.9636195.5087226.3093333.1631478.4889524.7741801.7469841.9760867.9987967.65051638.06173210.09853790.34453812.10293882.9389

0.12434.23922.60282.443917.006036.998326.4187175.9712122.535710.8700132.5041142.6050113.9176182.7122154.5293113.689047.0387

2619.853939.0393629.3703132.9181



21188181118

-2.597557-4.418273-3.952020-0.894243-0.0407591.3733902.2368421.4988024.614170

-0.6083801.4213210.587539-0.0845430.4304481.2371110.8146432.165597-0.332049

0.041627-0.252845-0.1453620.0495960.0543370.1389670.065206-0.081926-0.055808


9.290821.703438.632565.0315

2.18374.24661.000110.9980

81.5804111.8761182.5680216.1532234.9192349.6145437.8451487.4213792.4898863.4374873.6725975.90191637.56203161.48513776.77113860.30793872.5206

29.491347.313330.453885.3762138.950813.0176167.8791184.0432154.2802108.5406191.6713105.500631.4085

2920.789997.1260307.5671198.6339



21188181118

-2.687700-2.696843-2.897857-1.091402-0.1301691.4195051.7634962.1701494.216283

-0.1449182.4556281.578617-0.934952-1.137685-1.494147-2.393430-0.9110500.657426

-0.1984400.6701670.331778-0.1279510.0435940.4029350.4039290.240704-0.113625


10.847927.501251.743165.9658106.4478137.9439179.3823223.7904257.5747359.7720439.2516488.2844794.6965859.3049873.7937984.21781639.68993154.26183776.47423861.21903870.5186

0.80314.34005.75133.656317.706353.751226.767161.3231171.241015.2217167.0822182.4767140.3855177.8686121.8360107.646033.2304

2862.332192.0144301.3933207.0015

2C_ 1 Standard orientation


81182111818

0.8269821.4624231.7274271.3260240.4355301.6668941.3984011.276379-2.379797

0.004655-2.532940-2.383139-1.9556460.0005902.4160152.5603821.979309-0.016625

1.585547-1.2935240.237301-0.532730-0.0246270.239697-1.291025-0.530721-0.086225


26.380040.568264.8070101.8681141.7040142.6447279.4600296.6258338.4145389.5490

0.74995.746810.907412.547332.287243.926920.395582.85881.13320.0750

409.2897423.2636496.0706511.92251006.18731634.54131637.11783745.47013747.61003836.30683837.2652

139.9448360.70820.071682.5791192.1077202.302057.6141174.790471.049357.1338334.5029



81182111818

-2.2589091.5494440.6732020.640317-1.400322-3.617979-2.892126-2.8180663.843749

-1.396374-0.433956-1.633511-0.762673-0.1024821.1623812.4610991.4997360.326144

0.2385900.1051020.5865010.165559-0.3262650.6508920.1830100.2223260.017459


24.236333.760138.338663.1363107.8068151.2380284.6811333.8213364.3647412.6987425.9440446.7616507.6871538.39931013.85561639.51181644.85863707.37183743.60853791.37033831.8346

8.189116.79315.01202.324622.184248.617242.52631.43660.627434.0539182.8600316.369526.759654.5788198.8100167.246963.9281380.9023112.6713285.8535206.1810



-0.6627070.7224411.3277670.499191-1.307789-3.315420-4.013578-3.2215123.323476

-1.2915042.3598680.9252691.4328740.227505-1.2219300.163782-0.274826-0.329831

-0.4246750.1624700.0589390.014715-0.3433660.8171580.9736510.6397230.186687


19.492722.888948.217377.2678115.4669149.4599284.0966298.8759334.1754410.5139423.0290491.0278508.9541538.85151013.77451640.05351646.2678

1.71563.81825.521523.754330.858233.437510.499196.77302.746863.5518216.3044175.583629.603657.7775188.9451158.519465.6066

3657.28083743.76493817.42363832.1582

438.8843123.0895211.3522214.0336

2D_ 1 Standard orientation


82111881118

-0.5465150.125988-1.963049-2.452079-1.654556-3.283848-2.652735-4.0988872.911130

-1.2983740.2148302.2591470.6967131.348760-0.564124-1.294013-0.785308-0.071003

0.0869440.039962-0.033595-0.0037280.025041-0.151093-0.0302250.311435-0.042790


-8.229938.7004101.6374111.4019142.9722206.0706258.3498335.2988339.2624430.9815470.6735554.7685796.2518993.35201004.29901606.58301677.57572613.09983657.64603831.74753848.0426

1.82851.945638.628712.962019.257585.930017.3150116.3271147.942493.664656.9475177.037431.2476100.5637178.126875.666489.7642

1648.3212177.7770193.0547185.6571



82111881118

-2.732410-1.6385121.086515-0.1179560.127089-0.884473-1.825728-0.7280283.550683

0.138671-1.097392-0.0774121.0327900.0342232.3425952.1195163.170766-0.184686

0.023387-0.0145270.0329410.0501280.060436-0.087201-0.0071600.378553-0.006798


25.582743.661356.1693105.5191125.7565195.5727241.1249334.2125418.7726422.1813477.7903533.7357814.3925982.52811013.38671608.68681678.51652649.49553691.30953761.27803850.4733

6.88108.76775.973945.375727.913680.815629.827974.6186193.460822.254773.0582128.073732.194786.8329189.650074.857097.7712

1631.0297120.1222512.8527179.1626



82111881118

-1.761973-2.696647-1.110626-0.317610-1.2102700.7136950.3325161.6409694.119596

-1.388752-0.0480232.3748850.9527151.417072-0.043748-0.924064-0.065024-0.067034

0.039060-0.1918620.0585510.2818890.0345610.7102820.5651710.444326-0.199558


18.526435.815255.0021108.2976129.4376202.1906290.2528337.1595349.5857444.5453476.5201535.2647803.13061007.43091016.46731610.54881679.45742525.29613695.81363814.37333827.9412

4.48816.82033.869036.559028.775551.324810.7759145.6255108.4072101.831570.6098140.422937.3407116.6229148.075647.507391.8487

1912.516774.0183373.3215214.8973



-1.210069-0.6941560.6250100.689903-2.105243-2.0495271.527787-2.832176-0.598552-2.374074-2.9896803.780634

-0.0603371.072617-0.924216-1.8200471.2662092.230706-0.6123131.0270951.478815-1.486112-2.1358520.092816

0.1753641.536210-0.633837-0.989645-1.324756-1.307533-0.463607-1.9146412.3991550.2957660.638894-0.057353


13.998925.237758.679474.250379.9724107.9249120.2781136.9037233.6799283.0775352.4599366.5161383.4439391.5250417.3300435.6376441.1658457.1676517.0630543.8052734.5343785.66461645.65801649.79933691.21083753.70183806.83093832.48603892.34163896.7094

1.15192.35752.67853.82351.98278.19035.29811.53853.923228.5731128.07999.1838

143.936916.9363116.696198.4374182.8010399.099716.411522.585495.8042354.0680157.111052.4075452.3504142.8575226.1655198.4971347.2888175.9114

3A _ 2 Standard orientation


21881811118118

1.175014-0.6247641.9607372.6956251.9630661.4773501.4751222.698942-1.5810431.9618002.086361-4.200798

0.000060-0.0025861.7911562.327117-1.791234-2.3266132.324408-2.325566-0.0018570.0018750.0050310.000141

0.119307-0.271719-0.872176-0.545917-0.869830-1.511087-1.515270-0.543109-0.1862341.7880352.7385170.047954


12.831826.072241.769668.208272.974283.6808123.8572138.4712227.8731251.6047349.2184357.0113379.3558393.7638406.3846453.7784465.2456489.9808512.0932521.5568737.0581789.25851645.07781647.52133751.52563754.35703831.08593831.73803863.29593894.9811

3.25180.29804.61470.04026.73122.67927.11351.85060.061310.621512.614055.3918332.37310.5351

167.8452180.6544158.2879189.10752.232749.500091.5424366.8218197.364733.7836233.817068.39811.2608

377.3895524.3252244.1503



21188181181118

0.2638740.8205630.821420-1.420768-2.375724-4.070813-4.672603-4.4800530.7902191.3980290.2546641.919628

-0.463834-1.612615-1.2584760.1165920.3374900.6881730.4256451.441628-1.787612-2.538247-1.8887161.750328

0.1729442.6274121.736270-0.153599-0.096325-0.0564580.647427-0.493903-1.490772-1.451965-2.289305-0.158816

Frequencies

IR intensity

27.8481 39.7361 43.8314 59.8851 66.7685 75.6226 106.7036 141.7033 168.3174 175.6702 197.4548 253.6560 291.3604 378.4999

0.6352 2.6332 3.4308 5.6399 10.5508 0.2459 2.0804 3.5355

149.3585 37.3511 111.1157 5.3108 13.8927 145.5894

385.8951 424.0675 459.0814 523.3377 755.7380 782.3851 827.9468 881.3085 1636.42841648.48973430.39313748.03613793.98963825.56103888.12293890.9793

86.9893 165.4593 218.2273 29.6232 111.6680 125.4125 250.3451 98.0063 56.8794 115.0414 2060.1862153.1045 25.7061 202.9103 101.5910 279.4568



21188181181118

0.6443780.1726310.1485192.2772353.2194294.8417395.4057875.430876-0.956262-1.904068-0.826302-4.195564

0.4733053.0606832.165409-0.289062-0.494076-0.907778-1.465060-0.390039-1.007115-0.840423-1.965086-0.418725

-0.3158410.5467810.203097-0.1618350.0331430.408522-0.1371920.966547-0.225672-0.088249-0.2026320.206743

Frequencies

IR intensity

11.5943 18.0741 31.0861 41.6403 49.0029 69.4466 93.5056 110.2669 144.4155 158.3354 196.8942 301.0257 310.9891 394.9628 428.9384 457.0335 471.6924 553.1085 762.8038 791.1854 838.8318 895.0305 1636.48851652.43493396.25513662.32043791.49173793.59793886.37263887.9141

1.5717 1.3636 2.6767 2.6824 3.4615 5.2849 4.4705 15.4248 168.2223 73.8605 57.4713 16.1161 39.1728 12.5166 174.2363 32.6113 335.6975 25.6099 107.3705 129.4533 276.8913 101.3903 54.6847 86.0358

2244.2309499.2728 249.3106 26.2462 243.4328 145.6964



21188181181118

1.0454152.9378112.1768991.3289161.6824642.2330012.8962872.228928-1.057843-1.404214-1.803535-3.663291

-0.925377-2.696578-2.2429810.8605031.7693743.3770103.6376164.063631-1.443288-2.309337-0.8199140.632120

-0.2426600.7268030.358580-0.209943-0.0813880.1666300.813728-0.5080020.0186520.2735560.0281280.065093

Frequencies

IR intensity

13.8147 21.0361 39.8310 44.5108 64.1894 79.0063 109.4803 114.1807 154.7762 175.8446 201.7348 308.9236 309.7013 395.4579 429.9943 460.9602 475.7366 552.7173 761.2913 785.4718 840.2283 898.7186 1637.94171653.38463397.70093665.75193792.49763794.10373885.78603888.2624

0.8784 3.3560 1.8116 0.9935 2.9559 7.0663 13.8947 13.1883 22.0127 147.5024 127.2046 26.4667 22.5211 9.9120

168.8981 68.9887 304.7558 22.0606 111.0576 152.2905 250.1127 107.1543 55.5374 91.7622

2123.6026526.9826 245.5349 17.9998 264.9143 131.4595



21188181181118

-0.7981141.8693571.009741-2.113693-2.643734-3.614306-3.318265-4.380841-1.429367-0.854982-2.3243994.310792

-0.755619-0.067000-0.4800500.4723351.2890472.6742753.4783182.920128-2.695463-3.428358-2.9103470.823190

-0.339559-0.072216-0.189767-0.159705-0.0179530.2647180.703362-0.2630790.4636630.7252970.7610380.125723

Frequencies

IR intensity

17.3870 19.0288 37.7449 42.2860 50.8845 59.0663 77.7139 105.8543 155.6143 168.9712 198.6641 256.8971 300.9380 386.5933 395.5148 464.5133 501.2162 522.7920 766.7277 793.8312 840.5314 901.9852 1636.37051650.67363393.28343741.51003793.66383816.95983850.44213887.7337

0.1616 1.8730 2.8916 5.8124 1.9254 12.6340 0.8475 12.9491 53.7980 155.6805 90.9515 1.4734 14.0439 38.9677 236.3351 134.0397 165.2320 33.8068 94.5046 146.7483 272.3932 106.0770 55.1536 114.1935 2192.6793 165.8957 27.8343 210.2081 527.9579 121.5158



21188181181118

-2.426291-3.808913-3.507308-0.6227000.3257321.9582022.2827302.732002-3.162780-4.028614-2.6241835.486113

-0.097657-2.209612-1.398589-0.124727-0.382230-0.847408-1.752257-0.2787371.9239292.1563142.7273580.298017

-0.2390150.8913970.476922-0.337184-0.271449-0.119245-0.164367-0.1918890.1835110.5467610.1869180.132772


9.736415.263534.198838.490855.268168.657279.2837100.8648158.2871178.1056205.7110253.1186307.5996384.2371393.1315429.0686473.3318522.1439764.2911800.4459842.2911906.02921638.54651650.61853374.42573741.32013793.01003816.61723884.47913884.8974

0.75463.54960.48322.570610.406626.631514.878711.629621.1061163.191443.12793.397715.750616.9106233.4170173.8236217.768032.0811118.0348122.2571264.620599.246259.7060112.61592331.6791158.748551.4453214.3997196.1625222.1017



21188181181118

2.1288842.1022302.3043970.601282-0.333601-1.929564-2.701994-2.2490633.7981664.6320303.762197-4.895145

0.2395392.9211652.017759-0.724566-1.025225-1.570055-0.996097-2.427338-0.963609-0.632009-1.9126970.498092

-0.2878690.3896320.137791-0.292679-0.2054880.0088170.060468-0.2901070.4674180.8283370.6506760.113387


9.818416.311733.153040.377069.014473.8279103.6979111.3416159.2085199.8906234.2772253.0779323.0891384.3344393.3635428.0557468.0213

1.87270.97322.47434.66352.93411.28407.494951.198124.772632.8395160.69872.751515.008820.5998223.2453176.0965220.9956

522.3390763.5655815.6412840.9793914.02281638.88591650.50223354.92083741.29773783.07553816.64773876.75193884.3146

32.3220125.1741108.5671272.728295.566746.1872112.80112339.6650160.773567.6977213.2046162.9729283.2549



-0.693657-2.368704-0.4897650.169433-0.4844410.176227-0.4803050.180405-1.365654-1.359523-1.3553632.705944

-0.000530-0.0041940.8031811.0592191.3833941.824182-2.184391-2.8777340.9517531.638944-2.5917580.001256

-0.000424-0.0034442.0584202.712965-1.722903-2.268558-0.334169-0.4402962.440991-2.046261-0.3972700.001339

Frequencies

IR intensity

24.4107 25.7777 43.1975 56.9199 57.1860 96.6505 133.7406 134.9400 248.2413 277.0503 284.7285 304.1175 373.0049 373.6741 382.8492 422.7993 423.8686 476.3856 477.5916 506.6458 978.6504 1624.22741624.64681628.81403752.66853753.03513755.47203849.58403850.30143851.2443

10.6703 10.6912 3.7331 0.7253 0.6622 18.7369 41.5837 43.6030 8.1881

113.9841 119.7084 0.3309 2.2233 1.3142 0.3434

297.1865 293.5601 1.2144 1.5267

129.6508 245.8004 206.6672 206.6279 23.2416 126.2564 126.0567 67.6664 62.4978 37.2742 424.9869



21881818111118

1.2065792.031265-0.850449-1.7721232.0444792.0007222.0468402.004302-0.8460222.6603622.663117-4.123644

0.0000550.0000230.0008650.000681-1.906790-2.5015111.9055112.4999800.001009-2.2868622.2848630.000212

-0.0117601.4432200.8038030.512306-0.780386-1.537513-0.781242-1.5386351.770803-0.138521-0.139322-0.231407

Frequencies

IR intensity

22.5762 1.7272

27.0911 54.4852 59.6076 60.4754 100.1947 131.9990 137.4227 257.1082 278.1151 308.6120 352.2386 371.3749 378.0946 383.3840 420.3373 424.7967 477.0103 489.0919 521.5224 983.0629 1627.47231629.57691636.50263730.81493751.82073753.84833810.71383847.79563848.5696

12.0225 0.1270 0.4291 1.0703 23.0378 37.9023 44.0438 28.7351 113.04070.0905 13.2783 5.1107 21.9325 0.2689

312.3471350.94610.6556 29.4871 82.0821 207.4953194.0661121.011560.2722 280.3826134.949762.0729 296.109030.5922 345.0744



21881818111118

1.1247470.367297-0.664426-0.8860712.2275042.8386292.2382032.851308-1.4980462.0331722.046838-3.575230

-0.000442-0.0041240.0044220.0070151.9068632.497748-1.902268-2.4885950.0023842.289303-2.289206-0.002695

0.161275-1.3294541.4679782.405886-0.1120760.342044-0.1063580.3510290.970155-0.979086-0.972034-0.270305

Frequencies

IR intensity

16.8680 19.9558 51.7160 59.2486 67.1104 104.6355 136.3632 137.9864 245.8025 274.5302 280.3342 307.5969 372.6461 376.3798 390.9632 421.0505 461.7765 483.4857 493.2190 521.6612 983.1680 1629.12061631.48421639.49053685.27973752.66743754.60743833.88923848.12963848.9369

1.2980 0.9878 7.2283 0.7032 6.7619 33.8390 47.1920 26.3905 1.8158

113.4433112.07920.7892 3.1338 9.6545 67.5011 315.8076192.984911.5057 24.6726 92.8987 199.5499192.2958108.255570.0845 357.2785135.045677.7640 188.285734.2098 353.6988



211

-0.3030430.927099

-0.0488072.421233

-0.071945-0.037395

88181181118

0.3241020.7678511.5623662.9486343.6447252.9523681.9816621.7147872.705804-3.073402

1.642792-1.498313-2.080303-3.076187-3.058247-3.9643133.7583214.6090443.939081-0.414137

-0.0713870.0097170.0384340.0157880.680467-0.3557840.0859670.449146-0.5219850.052071

Frequencies

IR intensity

5.2265 12.2199 24.6256 25.7902 45.9615 79.3309 81.1763 115.2742 124.9068 180.7474 187.0759 205.2301 210.6544 222.0276 309.8843 315.4917 789.4389 802.0303 824.2297 853.0466 905.7255 920.4787 1636.95481637.77103346.52823391.89383792.81493793.08613886.79573887.0372

1.1877 10.1912 0.1656 0.2020 7.0201 9.6256 2.5572 2.6868 48.5675 57.4254 249.0279 39.1642 112.7161 170.8265 12.9654 5.9397

198.8224 8.2393 53.9204 276.9090 164.6794 65.7525 71.3565 36.3253

2886.59461574.711331.5841 23.7589 127.0638 112.8074



2.253527-0.4503030.5325842.7388472.6837322.5428482.6879082.808086-2.099766-2.616898-2.718734-4.412999

-1.175384-1.673410-1.6752480.5550761.5385643.2190963.6938793.818200-1.724058-2.535085-0.9978180.991100

-0.1234510.100373-0.015153-0.0439750.0323280.1584420.983538-0.5472310.3733470.3387050.238729-0.129737

Frequencies

IR intensity

6.1264 11.7719 25.2955 51.1661 64.3558 79.1765 81.6440 99.0633 129.1620 196.8674 203.4595 210.6588 227.4656 235.8607 324.7629 332.2355 799.3634 829.7163 838.5859 862.1939 936.2775 946.7083

1.4948 0.2018 0.0627 4.1693 4.2784 5.9056 11.7238 36.9346 80.3752 47.7742 71.2190 67.9723 149.1239 207.5679 9.7106 10.7325 141.6515 48.0991 86.1482 262.6735 104.7757 113.2506

1637.15731638.89693274.05413336.04133782.60883790.17403876.64903883.1469

42.7754 49.3519

3042.4455 1670.5375 72.6656 29.7092 184.3987 122.3065



21188181181118

1.751824-0.6335150.1097553.2320553.8334804.8432734.9938475.651146-1.901394-2.827297-1.882224-5.344070

-1.3141960.064339-0.589013-0.2941990.4897321.8428062.4242011.8639531.1582120.8915672.0320770.160545

-0.001926-0.080532-0.0658640.0500070.0537630.0022670.754842-0.521323-0.039421-0.009294-0.4423570.039413


13.843515.605822.957650.887163.060381.819885.3492112.1409128.2830195.2222202.7787210.7457229.8116250.6716319.8848341.6311805.1175826.9743842.1315860.3407932.7415946.78231637.68961639.02053272.02203334.46433780.61323790.39883875.53393883.5920

1.13800.85970.74193.09681.38782.424515.681231.440990.355861.952846.320850.2441198.9429183.77057.980210.5633148.644653.416068.5453276.5786142.404776.192263.355528.8578

3210.24981608.136882.828029.2560182.8547122.7911

3E_ 1 Standard orientation


0.707054-0.849274-0.154255-0.487449-0.0915662.1694061.5927881.3735653.0869763.5545212.459560-2.460613

0.2228863.2139722.9676162.5310390.359483-0.823301-0.774837-0.592617-0.854970-1.623468-0.542495-1.134297

-1.3143210.694956-0.6794110.1173500.1558170.7648582.2933071.374447-0.459546-0.801556-1.144278-0.119082

Frequencies

IR intensity

22.1383 36.8703 46.9251 81.5024 108.4417 148.6667

1.0796 2.4868 4.2680 4.0439 4.5800 42.4529

174.1988 206.7035 268.6872 289.9785 306.3855 343.8210 365.6392 401.1172 449.9457 474.2927 509.1201 636.4659 806.4683 967.9651 1008.65721607.82381639.54711677.93772635.71773517.44793748.24213835.49413843.92993848.3080

9.4215 95.2807 18.7890 23.4696 124.5492 127.1852 37.8216 203.0306 136.0244 28.8951 35.8810 230.1554 27.4765 184.6769 102.9656 85.8306 131.6945 83.2661

1467.4122 445.3795 127.8542 188.4242 182.5789 149.7050



81182111881118

-1.7635072.0920021.1532771.178748-0.770431-2.929354-2.107999-2.079161-3.886564-4.830204-3.4535384.369930

-1.358210-0.484200-1.660837-0.805523-0.1044171.1189502.4793891.5182670.1174450.033576-0.7287440.314378

-0.1039430.1816470.5960510.144249-0.5959710.252094-0.130898-0.1686540.8966510.7265550.6671470.226465


17.047426.677538.047358.848091.9178128.8709161.2985203.9798286.1751316.1115340.1251354.9593373.5903441.3719453.7443472.8085540.0427619.1438800.2874977.02321008.91431607.59591645.87471677.10922629.69843556.85123704.97813792.15573841.57363847.5687

1.63238.06942.16441.530910.626935.75721.703986.274010.2489137.6628118.82847.357026.4884196.8857150.262343.894130.5369223.256523.7731193.6879104.972986.0909101.759985.8170

1512.7768377.1123388.7147280.8403176.0767160.3904



8118211

0.540971-1.514866-1.859864-1.1449430.8354832.932400

0.729000-2.327111-0.872221-1.529975-0.8596610.423383

-0.8207580.7039200.2606310.305059-0.3846320.522206

1881118

3.3911152.7271612.7459243.3821001.931069-3.597778

-1.048418-0.5852361.9292042.5435411.9527480.724279

1.0676270.5474060.350141-0.029759-0.1905080.149353

Frequencies

IR intensity

15.8617 27.2157 39.5805 63.7416 107.9721 134.7664 161.6392 205.7349 282.7774 287.8786 319.2535 340.9606 372.1902 451.0146 468.3111 488.4432 539.9216 620.9883 800.3337 976.5534 1011.37691606.33491648.79721677.02872623.92503550.65893660.87363815.11303841.69223846.5159

0.0640 3.3776 0.2967 4.5386 27.0663 29.7558 3.0749 91.7323 15.9011 26.1042 167.1796 113.8636 35.3344 131.6430 0.8712

172.5758 33.5712 221.6727 23.8302 182.6939 103.4337 81.9203 100.6880 87.6278

1477.3069384.4510 436.2785 222.4445 180.4307 161.3509



81182111881118

-2.269378-2.601679-3.440963-2.629072-1.3514930.4466761.5018040.574857-0.239866-0.031644-1.1720673.899272

0.939573-2.834824-1.525878-1.904815-0.4438421.3798220.1381480.3885112.7023703.5810872.503605-0.607022

-0.2337800.8715490.9811590.614722-0.4399430.103142-0.035491-0.1282970.4894700.1566170.2745860.052797

Frequencies

IR intensity

22.1956 27.7469 36.8972 54.6383 84.4744 123.4560 159.1136 201.0213 272.7534 286.3313 337.3834 362.5692 392.4141 410.1037 448.4280 473.5646 511.8882 617.1199 812.6451 976.9931 997.6449 1608.10281641.57171675.82182680.6860

3.2634 2.2956 7.6321 3.3028 4.1127 42.1636 4.3190 90.2760 4.3055 44.9486 94.8125 26.7017 92.7079 244.5300 127.9116 44.2689 40.7147 204.0807 26.9752 182.2882 113.3075 86.7401 130.7746 84.8835

1476.5403

3570.17603744.25903790.79153830.03483848.9816

336.3192 137.4786 430.4835 213.3398 150.1690



1.0946424.8043893.9209443.9341972.018115-0.2782840.4675570.570387-1.207029-2.129155-0.713065-4.643909

-1.212435-0.142910-1.419551-0.5113010.1631411.1052872.5586511.616318-0.016622-0.113475-0.801717-0.201107

-0.2218560.6126830.7503200.415806-0.4507320.3887370.2616490.0961370.8047780.5409680.498943-0.130380

Frequencies

IR intensity

17.1908 24.6731 27.0121 57.1252 84.8514 126.0885 161.4840 202.7782 276.8394 307.7122 321.5008 356.3442 366.6264 410.3877 461.8415 483.3893 515.2907 614.4520 803.3757 978.5318 1020.62821608.75211642.97951677.14842569.66413578.71813744.81073818.41213830.25063842.0549

4.4554 3.3683 1.7740 3.0780 1.9107 35.1770 9.8246 76.7814 12.0088 59.4424 75.4575 90.5139 86.7847 221.4223 122.3005 36.3320 39.1116 226.9603 22.5238 188.2029 94.8435 66.0757 129.2939 86.6011

1685.3484315.1871 132.5632 330.2629 188.0301 192.2676

3F_ 1 Standard orientation


82111881181118

0.529741-0.974835-0.6776185.786126-0.9901745.1888663.7647935.7185902.9596293.1984521.485368-3.350482

-0.4618930.4946603.2287430.3692922.3216810.284964-0.7598240.461781-1.311122-2.209786-0.780321-0.964822

0.0365640.015423-0.077622-0.707295-0.0419670.043192-0.0244170.827278-0.1112350.1315080.0066500.005977

Frequencies IR intensity-3.4513 22.0480 22.8162 34.9696 71.3021 94.9869 103.6888 120.4824 169.3652 178.2131 206.2231

0.2391 5.5871 0.5532 2.1590 7.0043 20.4522 51.0412 2.5962 47.9996 58.7071 36.8037

222.0733 263.6707 294.2868 426.9954 481.6754 488.0462 755.2728 778.1458 876.9186 933.5168 1059.89361630.68961658.45452953.87983494.93353791.71833862.29743876.11133886.0618

204.2973 31.1454 67.1948 173.3674 167.6526 17.4976 119.1290 171.2625 150.3750 99.7720 95.1723 82.2211 4.8259

3770.1538738.6681 24.5704 104.7219 293.3228 114.5106



-1.3929030.1748202.270908-4.1435201.692165-4.231293-3.565656-5.034070-3.136966-3.773844-2.1010263.845999

-1.272661-1.985975-0.2190603.231081-0.9830882.2888991.0834602.1896200.4384470.218782-0.6091881.779889

0.212281-0.229196-0.165163-0.527260-0.254072-0.7056210.390818-1.2276350.9923961.6782410.5040290.122235


10.481219.211233.771145.881253.232371.2190112.0924122.4237186.7318191.7722217.9415237.1504272.3891301.3234482.0222502.7313529.6198769.4013792.2775882.3592944.82481106.31581631.51671660.55562859.37623478.35743791.14293827.47003858.11573885.0231

1.19000.08570.95957.34883.373215.446627.790936.367831.924971.924852.0156202.256225.131780.2336137.443615.9183142.1030101.3579159.7286180.312288.413298.639980.31384.6628

3813.8844777.331225.4292587.4866104.6378116.8324



821118811811

-1.923775-3.421455-4.0100882.621382-3.9927622.3230870.9795473.0981350.1844350.482653-1.071708

0.525310-0.409869-1.0621191.120595-0.9485850.7591951.4801010.3580661.8690892.5744751.043337

-0.675814-0.4892992.1082321.9785841.1544161.1374750.2802280.729227-0.144293-0.725370-0.481911

18 5.390153 -0.808182 -0.299333


6.926519.348324.621330.593041.190868.7350112.5266143.2664182.6602196.4444224.6474257.3154286.0565307.3166432.6443484.4294506.5467781.9520787.6362888.5699958.54251111.03871631.23931660.86722815.53083458.23923783.03583858.24703868.29043875.8233

1.06760.87340.85078.60643.00886.667918.166453.073725.344963.705357.2315162.020223.219792.5694172.1511180.221618.452896.8673172.6584153.217197.895295.497169.16583.5282

3968.0527844.701552.4458108.3242286.4850166.9555

3F_4 Standard orientation


82111881181118

-2.116831-3.563049-3.0836433.145451-3.4632302.3951421.0430102.7369440.2741330.445305-1.1651175.277131

-0.9115410.0958782.795201-0.5260441.915085-1.019317-1.467004-1.539964-1.660455-2.500123-1.2222520.880922

-0.1489080.066602-0.0198340.5884050.0454720.938860-0.0726391.672752-0.651753-1.087406-0.321623-0.201537


14.253926.032829.647035.823559.122368.4433111.3639154.1513182.3974197.7995221.4903271.3043304.8241310.2330431.2663482.0318505.3903782.7677786.3029889.1326958.76681112.79911632.58961660.83392814.03253455.90213781.80903858.13323867.8045

1.42511.51000.36396.99801.92489.910414.447578.496136.146952.792463.649999.855211.4194129.6830174.7621179.844818.3914102.3122170.4886152.969896.983995.121765.56355.3784

4003.8191847.570365.4783108.5065284.0693

3876.0771 171.2961



82111881181118

1.1339172.7621214.641336-1.6004004.155205-1.584615-1.142901-2.231730-0.842271-1.6184620.338524-4.404933

-0.359815-0.9489961.0273024.2053310.2004653.3416161.8972873.3825721.1196510.7329990.225721-1.442090

0.313864-0.079628-0.376585-0.010467-0.321976-0.4359280.461642-1.1475440.9785721.3938290.550574-0.193084


7.11139.795422.388929.515935.313370.8617109.6607121.6334180.6534193.5329223.3954239.2705274.0421305.3225431.7791486.3120505.4529773.1383785.3216888.8910959.57111108.04321631.81951660.86132819.90383472.24303790.99703856.78033868.17193884.8861

3.13111.15120.19391.76277.37518.671310.771246.883041.692457.360376.5494177.196528.136289.2487172.3276179.999417.4347111.6022173.0428152.2051105.825692.514377.53526.0134

3940.0135774.648425.5151109.8684292.7304117.5062

3H_ 1 Standard orientation


81181181121818

1.7274272.5695031.9313483.8993644.6113404.308765-1.180571-1.717924-1.169614-0.348838-1.021158-1.700461

-0.2220890.088623-0.4868310.6189350.0295391.472667-1.980860-2.631129-2.227912-0.485697-1.1265221.979942

0.6936370.2627041.599237-0.539416-0.812670-0.358994-1.275463-0.801391-2.2072310.1323831.509856-0.198367


20.638930.832241.756850.829475.7596109.0799131.6931142.3079146.5333246.1028269.5773298.6777

0.60213.35417.22340.313911.90336.33893.122818.507750.969772.034964.1940222.4266

339.3773355.3147405.3643427.3862453.3650494.8490664.4150930.3096999.66051629.05271630.74431670.00773191.18923749.87123780.30063803.21853844.47913869.1124

11.319716.590876.2566226.715770.194532.281133.2966115.3688210.5927208.558054.129218.2567

1779.5122112.425744.4042139.2379187.1696140.9966



2.5514103.4206072.6650104.7924455.1531975.546607-1.048443-1.920355-1.1583200.568620-0.292052-4.093035

0.6080910.1226551.474861-0.763917-1.141161-0.570527-1.303756-0.929225-2.2575930.2011691.573513-0.101946

0.3061970.3607750.7159740.3869001.197264-0.181476-0.384172-0.174844-0.473383-0.468364-0.1207530.382554


4.873719.244032.843139.986760.178879.2146123.5321143.6100148.2103246.9486289.4999304.5100345.6357359.6675417.6963459.5847486.2627522.8022669.0257940.94941007.47001629.26761641.83951671.95813167.42843672.78333778.99883800.08133826.30153867.5192

0.26992.00020.74800.152515.614822.78577.267622.470426.219060.101075.7030227.991912.912019.4836110.369555.3954162.236833.671035.4538115.3078211.5029133.699495.431818.1644

1861.6325393.794746.3249142.0944211.3107144.1407



81181181121818

-2.648342-2.945887-3.389622-3.324231-3.465740-3.8942521.3547141.6525502.128528-0.821753-1.2057474.097783

0.1857821.136479-0.3470152.7220603.2764493.074349-0.975900-1.847407-0.395619-0.914977-2.4788171.038459

0.1514140.1089640.4658160.0015690.777303-0.6913660.1481800.4446280.120118-0.2333210.1568570.000562

Frequencies

IR intensity

16.4536 29.2639 30.1181 44.0076 54.9365 63.8212 116.2074 145.4195 147.4808 246.5255 307.5901 347.1818 356.7971 362.8180 422.0949

3.1028 3.4593 9.8780 4.5299 9.4045 5.8275 8.1929 24.2255 32.7344 56.3180 225.6230 12.0502 5.7491 16.5335 19.6381

430.5159 463.1295 525.5911 669.9721 942.5357 1007.63621630.06961640.06781672.90603167.39293718.87373779.52093799.17503800.20343868.0037

327.2579 73.7883 32.4120 34.2915 115.0440 220.1685 136.5828 91.9807 18.4952

1811.0216308.1074 46.3234 273.1976 170.7700 143.8634



81181181121818

-0.475440-0.816759-1.230448-1.256066-1.561896-1.7247543.4799103.7669154.1730391.4678301.185867-3.161372

0.7978781.7321050.1970253.3109003.7293253.746325-0.138414-1.0388110.465387-0.117270-1.749994-1.340647

-0.097417-0.043037-0.0182470.0243770.837103-0.6967090.6026580.8116420.894423-0.328770-0.3083030.186026


15.461619.985333.920342.704758.018566.6420113.1629143.8013145.6016248.9137285.9068308.7611342.8557354.6354415.2973460.8032480.1192500.8970690.6124937.90701006.70531630.24261635.16821673.91183183.45403739.22603747.51603779.27013839.57403867.3710

2.21571.95046.77697.22171.982218.398318.148417.935132.714948.341951.9564233.855013.054821.4971186.998078.5766104.467936.425728.0988110.7321211.3156137.6361103.936717.4894

1778.0805382.4284107.432843.8514194.8368141.0033



81181181121818

-0.3638160.550228-0.3280841.9785222.7347522.341635-3.325087-4.097421-3.250932-2.294113-3.2887085.012161

-1.067556-0.955980-1.775887-0.688760-0.309416-1.2914901.8319321.8272662.714787-0.130944-0.9131840.513393

-0.1021530.286806-0.7571250.9997130.5342861.6583270.164742-0.4186430.5458260.166392-0.902992-0.367677


8.816317.245131.769843.072247.653370.6768110.1230147.8562189.0326255.8979280.9722345.8005355.5083374.5455410.9636426.4931462.3272500.2395677.1645961.04191007.31681630.23961634.97981674.84413120.59763746.39453761.31463801.53323838.78073852.1629

3.57156.133312.992812.65114.85480.311215.917625.530738.148547.092957.5473162.470425.486128.125981.9250245.770972.766134.337535.2107107.4477220.6338151.449498.431615.4346

2030.0763117.9699122.0882140.2724194.3146195.2349



81181181121818

0.282350-0.5812120.209420-1.931536-2.190278-2.7516413.8270494.6785643.9846092.1740643.077871-5.058371

-0.4819510.015456-1.2970490.9052341.4041280.6175771.3080670.8939392.248497-0.166814-1.496762-0.125343

0.7112350.7917691.2233420.8391781.6221240.418008-0.351494-0.150963-0.496034-0.2860040.113594-0.439015


20.216122.089627.842148.912853.561475.4769113.2478147.0852196.0738256.5553282.3297348.4195357.3889385.7444413.1489428.5085462.7324500.8012679.7109963.36341007.50211630.11241634.46141675.08343116.00863747.18773760.13063801.71913839.50793851.9965

2.17268.63327.45617.26597.56225.787710.466625.675744.026249.451256.0153124.369340.817149.061476.6282247.773973.187634.342635.2298108.6382220.1787151.544995.006515.4741

2026.9249120.4790123.1389140.0639194.2486200.6351

3I_ 1 Standard orientation


81181181121818

2.5319973.4258632.0453185.0348615.7717365.3355730.7748801.0046631.638584-0.889255-0.145974-3.672972

-0.148836-0.249640-0.982925-0.297825-0.342665-0.7267321.4715512.4056800.8633460.214587-1.255790-0.201454

-0.588653-0.186749-0.5074340.404725-0.2139621.212541-0.035731-0.034444-0.2406590.049783-0.1363790.098532


9.382228.772437.165358.258588.5425100.5979113.8062128.1339202.7394236.0179252.9273302.6428338.0273384.8881498.4685520.8658615.7585805.3624860.3013997.83471129.38041595.93441641.14301666.84271993.90053390.61363729.86283789.67063843.53233882.2625

0.28800.628610.161214.43617.057828.621310.151010.162482.577599.3404155.451226.7074150.031084.853052.0785101.6530194.611852.045726.8220131.170492.4955159.3108228.3434309.82752236.76191096.3809255.119725.2018175.3569123.2494

3I_2 Standard orientation


81181181121818

0.8787670.6364661.8289450.077626-0.1020100.316191-0.095580-1.0570160.2107581.5903272.776936-3.574011

-1.665758-2.556131-1.524398-4.098638-4.777679-4.5643510.5273000.602940-0.4791621.7332180.5918050.781307

0.5440940.1979450.432263-0.2879840.371124-1.0962110.0085020.0229740.206273-0.1211850.0178230.008390

Frequencies

IR intensity

8.8472 28.2651 40.9891 42.7368 56.6353 87.4843 99.9151 116.0910 188.8981 232.6436 249.1137 301.1112 386.1682 409.6171 469.7428 522.4985 607.4206

2.9187 19.3187 6.1936 12.7813 3.0907 3.7413 33.1696 20.9338 62.7421 146.8802 114.1693 30.2956 63.5564 121.4462 63.6513 89.1221 145.9990

812.2165 871.6452 1007.31261106.16341604.19181643.90601678.43322046.52643384.22493766.28573789.16843791.12803881.5582

58.3361 25.5394 146.9429 90.8231 50.0998 155.4491 303.9436 2408.28641069.1981192.8161 30.0176 425.2945 123.7839



81181181121818

-0.0623390.743709-0.4476162.1868913.0287552.359536-2.025946-1.876626-1.087061-3.569964-2.7176955.177848

-0.0932350.146145-0.9079540.6267790.4149610.6711961.2746762.1646290.781383-0.088826-1.372935-0.271516

0.0397800.5588610.3923181.2951980.8750752.241216-0.456141-0.790222-0.224449-0.2026300.395026-0.499359

Frequencies

IR intensity

6.6102 16.0569 26.5896 54.6165 69.9596 88.6422 117.7770 143.8947 196.1173 248.1057 285.8405 336.0073 339.8875 391.6982 479.9614 528.2172 616.5769 817.8752 882.1964 1003.70061132.66471555.58771640.21731667.17661911.47533336.10093754.72173776.95783839.90483871.5004

3.0165 3.0465 7.9856 17.4977 12.3791 3.0672 29.2962 45.3643 69.9349 50.0255 153.5379 12.4869 173.5190 85.2395 61.3093 79.5200 177.3219 42.8374 33.9105 119.8412 95.3011 647.4629 266.5106 264.8233 1960.02071215.5561217.1365 61.6618 176.7376 185.0028



0.5679671.2799520.7655752.4415293.0869052.865248-1.857064-2.174610-0.785396-2.627025-1.2324502.820556

1.0874071.6837250.1773662.8489153.1591332.9216581.4151022.3022241.375082-0.486869-1.355054-1.853662

-0.446972-0.114482-0.1898590.330440-0.3139171.192063-0.243334-0.438969-0.3122330.1018850.257766-0.063633

Frequencies

IR intensity

19.5819 24.9871

0.7837 4.5130

32.2272 42.0874 51.3882 80.0843 112.3937 116.9063 186.2864 237.7089 257.8894 301.0418 339.5702 387.7284 442.5596 530.6434 601.8353 806.3372 866.6356 1010.32671107.67291600.13221644.11891688.67521996.68693367.49983785.72763790.03633838.98653880.1343

8.6008 14.6718 12.6077 1.9088 48.3152 5.5758 58.8176 99.3282 159.5211 24.8261 150.6268 74.2897 86.5037 69.7332 131.7834 48.5340 33.8009 144.8161 89.7764 86.9237 179.1483 266.7366 2594.26061087.1582139.1777 69.1646 174.6919 123.6321

3J_1 Standard orientation


81181181121818

2.9347843.6974613.2834854.9639485.3100495.6711500.9554251.1962031.786447-1.061429-1.836724-3.044124

0.3950770.5161920.4185150.7385961.6047780.108758-1.070792-2.004133-0.528146-0.540921-1.9530031.464686

0.9508340.3375811.847528-0.795517-1.035398-0.9707770.3506910.3096400.598674-0.069465-0.404212-0.024602

Frequencies

IR intensity

8.1383 21.1246 31.7707 37.8311 69.1299 71.2074 107.3746 116.8149 154.4478 224.8275 241.2994 301.8518 302.3642 338.6714 434.4643 499.8745 524.6766 726.4793 836.4532 1023.94341114.87511620.18671644.32641689.28452706.19683382.73813788.47173807.73703843.32693880.0753

2.6921 10.5119 0.9293 21.5652 1.8297 14.2871 17.5673 3.3785 26.4606 130.6902 154.4508 65.7357 54.8346 81.1306 136.9251 28.1838 24.2514 27.3823 113.1562 223.3991 82.3381 111.8227 28.0635 9.6016

3042.3228967.2352 32.6157 138.9899 108.4051 127.0365

3J_2 Standard orientation


811

-2.423450-3.168776-2.726015

-0.560037-0.400917-0.299847

0.9852550.3589391.861110

81181121818

-4.415775-5.141303-4.746004-0.0024640.249293-0.9871021.4382102.8251971.024968

-0.187136-0.8114200.663761-0.2724670.655598-0.320767-1.779463-1.0073873.005474

-0.794024-0.901899-1.1015450.2985470.1911620.574630-0.044883-0.462737-0.014232


15.461620.379025.825839.980145.089270.203478.4481116.7435146.8831226.0748246.9308295.9721301.8774343.9677490.6270507.8766525.9652758.7113840.93001029.90861119.70581618.72311643.83901689.78592692.90693376.41903746.50273787.36743841.94773878.7383

1.32844.43143.327231.465111.42071.822423.896223.540916.0364105.3844178.077981.629932.782484.3660101.783126.916024.912424.8505112.0112224.601280.008090.985436.36937.8771

3069.8991970.4472361.288432.9000109.2096127.6550

3J_ 3 Standard orientation


81181181121818

-1.168610-1.536458-1.906370-2.078436-2.447447-2.4589631.0857671.0783100.1419502.9035544.005931-3.811270

0.7331711.6333970.1131163.2373423.7791313.5697130.050090-0.0732930.327099-0.249921-0.670738-1.716652

-0.323277-0.157818-0.3126170.096521-0.6092350.9165290.5659781.5229400.258556-0.4713270.6694100.011692


14.231529.266235.391641.403244.711769.654978.0807115.3650148.9595227.2151252.4274304.9069336.4139370.5138433.8142515.1212547.3983740.3022843.42481030.96911149.85461616.13121643.8016

2.18821.17618.306132.255112.77619.14384.835320.789917.122993.0723184.490023.777691.226488.0011136.959719.435423.635027.5201105.8365235.798580.631685.191136.2224

1690.80362582.55073375.46933787.31923805.73453815.24743878.6630

10.81523314.3142999.765336.1354131.6501230.0574126.3648

3J_4 Standard orientationAtomic Number Coordinates (Angstroms)

X Y Z

8 1 1 8 1 1 8 1 121 818

0.246360 1.078399 0.480023 2.444057 2.789158 3.194522-1.621619-1.395602-0.823556-3.511832-4.281797 5.229417

1.531934 1.420946 1.974268 1.205311 1.898030 0.641916-0.160420-0.995361 0.482906 0.047502-1.385161-0.886309

0.717292 0.194951 1.539542-0.782314-1.355492-0.559423 0.628289 1.055685 0.703890-0.296970-0.079034 0.043519

Frequencies

IR intensity

14.8156 24.5404 34.0107 39.8662 61.4765 67.1979 75.9512 144.5887 170.1001 236.8071 288.1426 305.4165 333.0822 351.4426 435.9145 509.7440 538.4689 739.2917 864.1189 1031.20211137.87731615.58161645.80421691.33832625.73573335.49853773.71923807.85183841.75793866.0631

0.5958 4.6009 30.4934 7.1060 17.4573 2.7722 0.6734 12.1218 48.1367 73.8123 170.0670 88.5495 15.0860 92.1755 141.8171 23.0527 23.2534 30.4890 106.0096 234.0269 81.2762 87.7755 27.0937 8.7178

3223.96961085.823585.6031 139.5858 108.7261 188.7660

3J_ 5 Standard orientation


81181181121818

-0.297061-1.091360-0.480398-2.409393-3.189240-2.7041622.0322152.3579081.0865783.2247444.595619-5.281665

1.3410521.2913861.9971121.1057430.5851341.7726830.9653441.6948861.188259-0.764891-0.506730-0.872779

0.8500450.2641441.529942-0.788291-0.562370-1.417370-0.042824-0.5836130.2911380.209569-0.6546870.064624

Frequencies

IR intensity

13.3922 24.7075 31.4169 38.8537 57.9544 62.4342

3.7520 12.7607 0.6855 23.8242 10.5809 19.1106

80.7787 145.7652 162.8938 235.9083 286.3268 307.0851 331.2591 350.9909 430.3185 506.2302 537.4735 738.9206 857.3041 1031.01341134.09721614.22831645.40781690.43832634.59563342.24663774.09833808.57203842.12763866.5749

3.8408 17.5523 42.8209 74.1917 152.1535 87.1739 41.5959 81.6088 142.2842 22.8466 26.0372 32.4661 107.7552 236.6394 81.6192 77.4465 35.4974 7.9921

3217.80821068.968286.6625 140.8749 111.3888 188.9520

Standard orientations and frequencies of transition states

1 TS Standard orientation


218811

-0.497021-0.5154901.4284302.3901050.743803

-0.4877711.220893-0.054621-0.0675180.980544

0.0000220.000024-0.0002370.001277-0.000031

Frequencies

IR intensity

-1649.0815241.4698 414.5291 605.5207 728.0018 966.5539 1069.9379 1925.0923 3848.5145

1198.6038182.9326 86.2794 204.5896 94.9267 210.5260 48.8471 112.7093 319.4839

2_TS Standard orientation


21 8 8 8 1 1 1 1

0.024250-0.546495-1.703861 2.039303-2.399574-1.475834 2.302788 2.751802

-0.132094 1.356760-0.664011-0.227081-1.116506 0.532410 0.512540-0.879811

-0.481234 0.176496 0.384407 0.361941 0.866763 0.534387 0.930248 0.391749

Frequencies IR intensity-1571.0775

52.1724 105.9644208.7289 256.3150 366.5442417.2592 443.2176 529.4291593.8563 719.5988 941.63061089.5560 1649.2364 1933.58083728.1591 3808.8922 3872.3467

1432.7484 2.1515 14.5272160.4663 24.1252 6.0807

181.8464 186.0573 34.8841247.7505 88.6307 222.538145.8210 118.4776 98.2471 157.7518 229.8076 259.9399

2_TS1 Standard orientation


218881111

-1.065026-0.1194970.4613782.1907840.5996791.5531801.4583002.888763

0.052938-1.3423041.348242-0.3245232.2996010.592001-1.028202-0.445131

-0.081553-0.055293-0.0611230.185308-0.0247260.0392000.080702-0.472572


-444.4340146.5827258.7296397.6442421.2396476.3556551.2078581.6075657.6104836.7687

203.844162.704716.9115145.886692.0883263.101539.235091.423068.618715.7553

966.58541184.18241325.00451647.90491850.95042856.93173787.52283840.7744

77.36111399.0861121.7622723.6470167.59511140.5002182.9335176.6972



0.8951981.403485-0.486282-2.5145091.449126-1.389518-3.262599-2.817711

0.375276-1.2789751.223341-0.579022-2.1265471.009332-0.335593-1.350737

-0.2804570.2486730.505258-0.1560050.7003030.783501-0.7137050.336094


-143.069854.3997141.8763147.3878221.4148246.8585354.3287415.1385455.4656478.2447624.3925802.2033822.50931648.55463733.45383775.47523859.07213861.3330

3.56456.798221.60959.06634.952537.1042115.9371152.2230111.2791395.1119134.312672.9431318.472978.8144463.467710.1179254.2760180.2673

3_TS Standard orientation


21 8 1 1 8 8 8 1 1 1 1

0.005722 1.957815 2.442317 2.541306-0.022262-0.102820-1.855790-0.076951-2.408788-2.347440-0.086144

-0.061595-1.077680-0.945719-1.552678 0.650238 1.931504-1.235883 1.699118-1.741569-1.140764 2.829665

-0.203914-0.118382 0.709335-0.723121 1.384932-0.578675-0.112334 0.608911-0.720818 0.716207-0.912656

Frequencies IR intensity-1489.2559

45.2195 61.345096.8190 109.6773 121.6527227.8320 247.4722 326.1569375.2407 389.5470 407.7134445.6737 506.5119 519.5476586.7885 719.8370 917.92501094.9370 1642.5795 1645.36111943.5737 3742.0210 3744.34243828.4132

1592.0148 42.7921 3.6912 11.8787 60.3357 64.923223.7947 60.4596 0.048130.1309 185.6482 104.3861268.3236 0.5240 77.1257288.7320 77.5153 235.3021 41.8625 208.2036 36.7617 84.6789 210.6593 62.122819.1937

3829.2500 3892.7444

396.8307 220.0945



218118881111

1.943357-3.766291-4.070317-4.5217460.4531991.039877-1.3422050.333522-0.534582-2.232707-0.861317

-0.003654-0.066834-0.527190-0.0209771.367916-1.383066-0.0926662.3217370.754455-0.121778-0.932314

-0.172566-0.373735-1.1631490.2226470.0438140.0594120.6898080.0671450.3411250.2490680.552661

Frequencies IR intensity-323.8767 40.5420 65.744581.2242 135.0835 215.5424248.3962 259.1585 312.0434339.8877 364.6173 574.9223606.0666 630.4409 751.2164854.3149 927.9362 1021.61411269.2611 1633.6439 1663.08321793.5055 3238.9025 3587.50433785.9738 3847.1929 3877.2594

939.7528 2.9667 17.799736.6155 33.9467 3.1188

179.9051 352.1147 157.789028.5883 160.8820 33.658098.9446 182.5098 767.068763.3216 236.5386 889.6043115.1667 218.8962 100.7214140.8465 1397.1413 372.809934.2299 164.6481 134.3769



-1.3995121.9755922.0582322.449945-2.0209140.0735992.477068-2.0965753.2696252.6640301.001741

0.208821-1.648074-2.322180-2.008056-0.7740841.1968540.992787-1.1417671.5293240.1061651.311406

-0.438824-0.3908250.294295-1.1495580.962457-0.2867810.6318211.8466720.5328970.2829610.074655

Frequencies IR intensity-69.8149 45.2142 48.2012113.2624 155.8425 170.3924206.0842 251.1843 277.2263287.7650 387.0366 418.2764442.5415 476.4145 607.8668786.3890 866.2662 901.47021027.6741 1613.4666 1644.85433057.9619

9.6895 6.4257 1.707518.5242 8.6442 17.974771.1769 33.0010 39.731390.2702 44.4154 163.9355180.7440 195.0912 122.4368133.4291 237.9971 108.6716160.8263 55.7329 69.3636

2383.7759

3662.2209 3770.11213857.3480 3857.7356 3869.3123

278.6932 23.370987.8274 170.4422 299.8371



218118881111

-0.456757-2.499146-3.315418-2.747963-0.4136010.6335963.131559-0.1569893.6938473.7257041.573444

0.078538-0.697174-0.179454-1.6149261.877907-1.209114-0.1228862.7475200.503589-0.577486-1.318410

-0.132413-0.199666-0.237876-0.0194610.2116480.565116-0.2725620.5254500.196755-0.8803200.759828


-110.777227.051553.669673.8364126.2314133.2046218.3250231.7390252.4803334.2861382.8409399.4575409.9714450.1242467.7489529.7505605.4398763.0484804.47021646.59131651.38233736.76933774.31843785.41003811.87993868.37233884.7293

3.02624.95076.62511.06307.246714.13423.229334.87422.9335

129.709113.9887199.1162171.418331.9247467.118130.5706138.955095.9119352.071186.3279107.8277203.0951261.8613122.2209217.811793.5153288.3178

Dimer Standard orientation


811811

1.5167600.5613061.926815-1.391153-1.744208-1.748767

-0.000038-0.0012720.000231-0.0001450.767423-0.764919

-0.1211440.0446670.7477600.110016-0.351146-0.352262

Frequencies IR intensity137.7332 159.9150 161.6584190.9884 364.9784 626.75901628.1306 1647.2456 3675.63753791.6592 3870.8697 3890.6322

138.3577 55.0812 28.3382224.5296 51.7966 94.250391.9623 38.6997 334.710010.4116 85.3834 84.4232

Trimer Standard orientation


8118

-1.470131-0.592192-2.0070831.323317

-0.671358-1.093972-1.089320-0.926270

-0.085701-0.0426200.592687-0.093771

11811

1.9673131.2217740.1451890.069916-0.646732

-1.1815440.0418611.6036222.2391491.035872

0.572020-0.0215830.110727-0.6063330.055789


175.6589 183.2043 193.3767214.3796 216.3724 254.6720354.5871 366.2022 456.0717585.5008 672.9544 875.0360 1636.5324 1638.6918 1660.63083528.0578 3590.2329 3600.50683862.7631 3866.6336 3867.7998

25.1259 18.7994 106.307949.2182 88.1531 38.422868.4117 49.0476 122.9033169.8877 292.0974 8.997987.8277 71.8852 14.279313.6211 586.7822 543.794290.7967 98.2005 45.8582

cluster cations: solvation induced reaction of sco and ... › suppdata › c9 › cp › c9cp02171j...

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