Evolution of Oxygenated Polycyclic Aromatic Hydrocarbon Chemistry at Flame Temperatures

Peng Liua*, Bingjie Chena,*, Zepeng Lia, Anthony Bennetta, Salim Sioud b, S. Mani Sarathya, William L. Robertsa

a King Abdullah University of Science and Technology (KAUST), Clean Combustion Research Center, Thuwal 23955-6900, Saudi Arabia

b King Abdullah University of Science and Technology, Analytical Core Lab, Thuwal 23955-6900, Saudi Arabia

The following materials were provided:

Fig. S1. The mole fraction of various gas-phase small molecules using the mechanism with USC II as sub-mech

(T1 temperature profile was used).

Fig. S2. The predicted mole fraction of various PAHs with different temperature profiles using the mechanism

with OPAH effect (USC II as sub-mech). The comparison results indicate that the prediction using T1

temperature profile has best agreement.

Fig. S3. The mole fraction of various gas-phase small molecules using the mechanism with Aramco II as sub-

mech.

Fig. S4. The predicted mole fraction of various PAHs with different temperature profiles using the mechanism

with OPAH chemistry (Aramco II as sub-mech). The calculation with experimental temperature profile fails to

convergence. The comparison results indicate that the prediction using T2 temperature profile has best

agreement.

Fig. S5: Simulated concentration profiles for various OPAH molecules using the mechanism with Aramco II as

sub-mech, (a) predicted using T1 temperature profile, (b) predicted using T2 temperature profile.

Table S1. Energies, expectation values of S2 operator (projected values are in parentheses), vibrational

frequencies, rotational constants, external symmetry number, optical isomers, electronic ground state, Lennard-

Jones parameters for all optimized structures at DFT/B3LYP/6-311+G(d,p) level in this work.

1

(a) (b) (c)

(d) (e) (f)

(g) (h)

Fig. S1. The mole fraction of various gas-phase small molecules using the mechanism with USC II as sub-mech

(T1 temperature profile was used).

2

Fig. S2. The predicted mole fraction of various PAHs with different temperature profiles using the mechanism

with OPAH effect (USC II as sub-mech). The comparison results indicate that the prediction using T1

temperature profile has best agreement.

3

(a) (b) (c)

(e) (f) (g)

(h) (i)

Fig. S3. The mole fraction of various gas-phase small molecules using the mechanism with Aramco II as sub-

mech.

4

Fig. S4. The predicted mole fraction of various PAHs with different temperature profiles using the mechanism

with OPAH chemistry (Aramco II as sub-mech). The calculation with experimental temperature profile fails to

convergence. The comparison results indicate that the prediction using T2 temperature profile has best

agreement.

5

(a) (b)

Fig. S5: Simulated concentration profiles for various OPAH molecules using the mechanism with Aramco II as sub-mech, (a) predicted using T1 temperature profile, (b) predicted using T2 temperature profile.

As shown in Fig. S4, the PAH concentration profiles are more close to the experimental data when T2

temperature profile is used. Various OPAH concentration profiles calculated based on T2 temperature profile

(shown in Fig. S5 (b)) is very similar to the results shown in Fig. 9 in the manuscript. This indicates that the

conclusions about OPAH are insensitive to the sub-mech if the PAH profiles are accurately described.

6

Table S1. Energies, expectation values of S2 operator (projected values are in parentheses), vibrational

frequencies, rotational constants, external symmetry number, optical isomers, electronic ground state, Lennard-

Jones parameters for all optimized structures at DFT/B3LYP/6-311+G(d,p) level in this work.

Species

Energy (Hartree)

Frequencies (unscaled) (cm-1)

Rotational

Constants

(GHz)

<S2>External

symmetry number

Optical isomers

Electronic

ground state

σ/ Å (ε/kB)/KCCSD(t)/cc-pvdz

CS1 (

A2O+C2H2)

-536.32064

5 (

-459.21182

9

+

-77.108815

7)

117.4109 169.6944 231.8151290.1041 415.1145 457.5123466.8716 472.6322 534.3330541.1259 581.3666 656.2940719.0160 723.8158 773.9159791.7416 812.3739 885.9798894.1154 897.2250 982.0925

987.2078 1011.0205 1040.48861073.5684 1098.8894 1146.31071162.7567 1179.4924 1234.41931266.4406 1305.5717 1352.05181376.8041 1450.5174 1465.19881506.8520 1541.0077 1565.73011589.7845 1632.4643 3163.52273165.5597 3175.1837 3180.53523187.9468 3196.4139 3199.0223

2.02606 1.12344 0.72271

0.7831 (0.75) 1 1  1  6.47 693.1.0

CS2

-536.32185

5

15.8914 93.8768 156.6023163.0614 174.3371 276.4518290.8084 422.3315 444.0838465.6475 476.9997 516.1115536.1635 570.7678 604.5159607.9247 660.3819 716.0265745.7004 782.4463 800.8896804.0149 834.8295 868.0859882.7304 888.4755 919.8804975.2680 986.8079 1002.2727

1003.3353 1038.2416 1068.33551103.3109 1168.4567 1178.74421187.6210 1236.8936 1241.96261280.4024 1328.9675 1374.00701396.4822 1418.9007 1470.49981491.9741 1542.5240 1608.69961632.2040 1638.2222 1666.53053161.2362 3165.1665 3166.00123172.6113 3181.6954 3186.11403195.3224 3204.9922 3309.5548

1.33253 0.72788 0.51665

0.7588 (0.75) 1 1 1  6.47 693.1.0

7

CS3

-536.32161

4

14.9082 115.6146 164.4148168.1512 184.7143 260.8479279.2882 427.5269 433.3340453.4872 472.7859 520.3397544.7138 578.4621 606.8675639.2636 640.4394 725.0544738.6039 783.5304 797.7708803.1795 818.9289 826.3148870.7346 876.6634 889.7322972.0226 982.2468 1002.1706

1026.5010 1045.2041 1085.95991149.1332 1169.3601 1181.26591196.6759 1232.3306 1241.29391281.6884 1340.3600 1377.03881401.1705 1423.3532 1468.50921488.7179 1540.5962 1608.96881635.6059 1646.9290 1665.58683094.0429 3160.4324 3162.28363169.4422 3172.3840 3185.84693187.6131 3210.1680 3281.6236

1.61543 0.63116 0.45384

0.7595 (0.75) 1 1 1  6.47 693.1.0

CS4

-536.32247

3

26.9999 103.9797 152.1243161.1990 186.8853 258.2263262.8014 424.8100 432.4727448.2084 470.8680 521.3625543.9238 571.6272 628.5195656.2905 688.7000 733.3246740.6043 775.7263 789.1756793.7362 854.4841 859.8234877.1609 945.6960 948.9555975.6303 977.1266 1001.8588

1040.9894 1061.9808 1127.00411160.4194 1167.8719 1179.20991227.8618 1235.0209 1281.39211322.7834 1368.0130 1383.50421408.3054 1429.4638 1448.84611466.7056 1528.7802 1589.25631616.5168 1652.0363 1676.39623151.0635 3160.7371 3163.11123172.5000 3179.1026 3186.97593193.7838 3209.7938 3242.6618

1.62550 0.62468 0.45126

0.7581 (0.75) 1 1 1  6.47 693.1.0

CS5 -536.38382

5

114.2785 135.0231 207.6604234.2166 258.5592 302.0519429.1936 431.7970 443.3204471.8712 498.4724 519.1750573.7929 612.8562 665.0611683.0925 749.5311 752.6402784.5838 811.8558 815.2375876.5331 878.3633 932.2452960.2812 975.9290 977.8531

983.9965 1000.5222 1040.89091066.0071 1117.0727 1141.91901165.8065 1177.2704 1185.59151233.8282 1237.0450 1280.61851293.6198 1344.6795 1380.01351398.4893 1419.1655 1464.80171473.7839 1492.5631 1553.45841607.0942 1634.9562 1676.27502936.1574 2984.6002 3160.93093165.1647 3171.9158 3182.1091

1.78973 0.67756 0.49312

0.7548 (0.75)

1 1 1  6.47 693.1.0

8

3184.9728 3197.0795 3235.6113

CS6-p

-536.34035

0

117.1966 144.7489 236.8348255.2696 283.4736 429.8951437.3107 476.3318 509.7362520.9293 571.4759 611.8515626.0996 695.3766 696.4345748.1461 759.6404 760.8799796.8553 822.2299 868.5554878.8762 881.2715 898.8304962.8998 974.9601 998.4574

1018.9175 1043.3552 1060.88301086.9577 1150.3073 1166.98051179.5834 1190.3477 1234.17981272.6529 1292.7623 1342.30171373.9289 1415.9673 1430.81921466.8721 1486.8426 1544.22391568.1881 1607.7499 1632.19391670.7761 3160.2697 3165.82283170.6954 3183.8830 3185.27973193.9149 3243.4198 3277.4213

1.82885 0.69217 0.50213

0 (0) 1 1 1  6.47 693.1.0

CS7

-536.35578

4

91.0527 128.9543 202.7607230.2473 241.7373 398.7177414.3146 443.7053 477.2410494.7940 524.5109 537.2970575.8399 664.2226 688.1857719.7991 730.7145 749.8452771.2122 818.3200 835.8613858.6998 868.1927 902.9675945.7960 954.7744 980.3276

983.5859 1016.3373 1034.28751053.1853 1098.0490 1124.50121151.0221 1155.6126 1170.60751179.7431 1219.3700 1250.61851278.5249 1288.7377 1335.12161360.9196 1405.4347 1441.89351464.9678 1499.3507 1564.36891603.8999 1636.8686 649.23552767.4322 3151.3491 3157.19013167.2406 3175.3098 3185.40973193.6071 3235.5148 3263.0143

1.693.182

0.68389 0.50176

0.7784 1 1 1  6.47 693.1.0

CS8-P

-536.24725

6

51.7401 122.6183 139.8570178.1587 250.2166 259.7336422.3531 422.6539 444.2145446.8287 474.9089 517.4917541.0695 560.1553 576.1633633.5737 642.0914 662.9532744.2758 744.9404 782.4333803.6904 807.1901 863.9165876.0486 903.1734 974.8706

985.3125 1004.1026 1004.59611043.3422 1087.3571 1148.78841170.7746 1183.9623 1199.07651238.4373 1242.5226 1283.42501380.3897 1404.8329 1419.96441475.1813 1491.1784 1543.81361611.0226 1639.2437 1671.79692266.1918 3163.1070 3169.84143174.7225 3186.3393 3187.60573201.3627 3207.3273 3491.0199

1.61372 0.61589 0.44576

0 (0) 1 1 1  6.47 693.1.0

9

TS12

-536.28013

9

-713.9275 40.5796 74.178383.1434 151.9790 178.4014261.1622 282.8251 368.4023432.1201 466.2254 476.3453482.9965 529.7844 541.7957574.7382 589.0978 664.4084675.6592 719.8335 742.6085777.9497 784.5143 800.8606816.5920 884.9612 886.2717914.0893 976.2235 985.3311

999.3281 1003.9700 1041.54811075.9343 1113.2804 1163.69151173.1730 1189.3830 1226.12431241.4305 1291.1119 1355.81911381.8536 1406.8082 1464.24311475.9354 1533.0575 1578.35631603.3413 1646.5230 1778.44743160.2463 3164.1357 3171.90063179.3247 3185.8431 3193.87073207.0564 3333.9585 3423.3223

1.16433 0.77790 0.51654

0.7831 (0.75) 1 1 1  6.47 693.1.0

TS23

-536.31529

5

-552.7074 26.6675 100.7144162.3983 169.0091 175.4062270.3029 292.5593 424.6964452.2276 461.3499 475.7894525.3345 531.0693 552.7313575.2204 629.8175 689.1971739.9687 751.0994 788.7930802.1756 813.1676 847.9896864.5838 879.7693 909.6976973.5670 983.6453 990.8199

1001.0229 1038.9331 1071.76551103.9623 1167.9870 1177.86981189.9316 1235.7446 1241.35541280.0838 1329.4362 1375.34641397.8377 1419.8318 1470.48161490.9745 1541.9759 1608.98811634.6020 1650.1302 1666.72653109.7650 3160.4147 3165.49893171.9914 3182.2396 3185.70763201.0115 3206.4785 3440.1786

1.45379 0.67418 0.48732

0.7588 (0.75) 1 1 1  6.47 693.1.0

TS28 -536.23866

5

-698.1488 43.7443 69.2001140.3406 140.4731 178.3314257.5654 260.5753 423.4722428.9263 448.9113 449.1005467.8760 475.5946 526.8387545.0351 549.9669 579.0240628.7004 633.8057 658.3070745.2014 745.2381 783.0014803.3733 807.7674 863.3016876.9036 903.5295 975.5609

986.1672 1001.9466 1004.97921043.5800 1087.0632 1139.60581170.1860 1183.1621 1195.12791233.3100 1241.3384 1283.46061380.1206 1404.8112 1419.74351474.3468 1491.1170 1542.88901610.5382 1639.5056 1671.35022171.5492 3163.2020 3169.87093174.8904 3186.8730 3187.9007

1.59200 0.61256 0.44236

0.7608 (0.75)

1 1 1  6.47 693.1.0

10

3207.1594 3207.9050 3474.7103

TS34

-536.30411

8

-1573.8683 85.6292 130.8211200.1394 208.7624 236.3878347.1032 391.0892 428.1136452.2658 479.6346 483.0540558.4704 574.9808 603.9449640.4780 671.5913 698.3236 743.3027 769.9932 783.4323805.8686 811.6479 867.8365878.4000 879.8612 925.8711941.0553 959.7062 977.4323

1001.4279 1040.9637 1058.49851135.3458 1156.7119 1165.32751177.9046 1205.3539 1233.91041279.2090 1320.7484 1357.72331389.1376 1406.9173 1456.19781467.0882 1533.8239 1570.81691599.7770 1609.4852 1656.42931706.6366 3160.1610 3162.47083164.3941 3172.1665 3180.80133185.8760 3202.6534 3229.9721

1.68048 0.64289 0.46500

0.7607 (0.75) 1 1 1  6.47 693.1.0

TS37

-536.29953

9

-479.8593 86.7339 129.7974199.2123 231.1686 257.2698363.7085 429.3388 454.8333469.1697 473.4781 531.4033564.1756 573.3717 636.1042668.2775 687.9135 726.0014747.6398 771.8172 779.6905810.3715 838.1429 857.7481868.6666 876.0419 879.0836963.8689 977.3702 996.3998

1014.3238 1037.9955 1058.75501091.0183 1160.0605 1176.95831182.9950 1195.3400 1234.60601269.8517 1296.3888 1367.79031404.6768 1413.6990 1452.47091476.7567 1523.7692 1575.03161616.6270 1621.3727 1638.87833148.4282 3160.7983 3164.31863172.2315 3174.9283 3185.45523186.9132 3203.1332 3264.7523

1.60086 0.69418 0.50622

0.7873 (0.75) 1 1 1  6.47 693.1.0

TS45 -536.30696

1

-499.9258 88.2646 131.2517205.2260 214.693.16 231.4481320.4670 425.3322 442.9877467.6820 474.6155 488.3929551.5296 570.1743 631.0287653.8193 680.8274739.2721747.2281 783.2189 796.7208805.7541 857.6459 872.6076877.8184 903.4227 951.1060967.2614 975.2429 999.4991

1026.2582 1043.3654 1127.10731153.0944 1163.0095 1177.05761187.4828 1233.3670 1276.68191284.8884 1353.4986 1373.86471391.5320 1421.7140 1455.74091461.6510 1527.6585 1555.36891589.9472 1613.6375 1657.72713138.8757 3154.0162 3160.4474

1.71209 0.64976 0.47528

0.7824 (0.75)

1 1 1  6.47 693.1.0

11

3170.2003 3171.6788 3184.87863189.4837 3199.7603 3219.4495

TS56

-536.33103

9

-711.6549 114.7530 141.3033234.3945 246.0302 265.3579355.6278 374.5668 431.8718439.6865 478.5443 510.7597521.4168 574.2158 612.5640626.3404 695.0847 699.7998757.8211 759.3566 763.8991796.9835 822.9291 879.3345880.2450 891.3706 945.8913964.6237 976.4977 999.7959

1015.6486 1042.9279 1053.89391082.5496 1155.6786 1167.38411179.6172 1186.1599 1234.69201266.0313 1288.0124 1335.70191374.2312 1413.2819 1427.59451461.2261 1486.4943 1506.51031560.4956 1607.6826 1630.63701671.7269 3161.4599 3168.07133171.8526 3184.7154 3188.18303194.7148 3243.3877 3277.8668

1.80054 0.67787 0.49583

0.7670 (0.75) 1 1 1  6.47 693.1.0

TS76

-536.32215

9

-988.2113 112.9506 142.2223235.6281 261.4668 276.3759399.0093 422.5091 446.5883483.4234 506.2903 524.3351542.8788 581.0991 609.7557631.0811 693.4524 712.5830751.1621 756.7254 763.6455802.2314 837.0264 874.3541878.8998 880.3083 889.9172964.1140 977.6722 996.1037

1008.8362 1041.7035 1059.03321083.3982 1147.5657 1166.43281176.8164 1188.6528 1231.36731260.7945 1288.5052 1325.87151365.1517 1406.0419 1430.94781468.2611 1478.1493 1530.84491578.9739 1588.8994 1627.81331653.4728 3161.3966 3166.61093171.6269 3185.4406 3190.19993195.1348 3248.2087 3276.8503

1.79220 0.68517 0.49991

0.7736 (0.75) 1 1 1  6.47 693.1.0

CS9

-459.11625

53

94.6059 139.3903 191.9963240.3096 295.1250 403.6482452.3585 485.2856 520.6589530.1313 577.1131 629.1750703.2618 726.4276 733.2761736.7066 766.4500 814.2534854.6244 917.4064 926.0171943.8334 966.0680 971.0683

991.7883 1012.0450 1056.16921104.9596 1118.3804 1172.54071205.5196 1228.0491 1272.13001322.4767 1377.8129 1398.02451437.2603 1525.8695 1556.24701587.9257 1883.4355 3083.08793163.6218 3168.2785 3185.0748 3195.0531 3196.6867 3215.6402

1.90475 1.17961 0.83808

0.7845 (0.75) 1 1 1  6.47 693.1.0

12

CS10

-459.17246

61

38.4567 116.5254 156.6942225.2478 285.0348 366.2497412.1587 465.4761 545.5444557.1931 622.4829 633.9744715.0307 727.6186 758.7499777.0766 817.6409 869.9106887.3103 911.8834 952.1729962.3532 994.1020 995.0583

1040.5073 1085.5548 1130.62051156.5076 1166.5873 1180.89501204.1354 1236.2578 1302.96261340.3581 1385.2954 1485.35711489.3882 1593.2868 1632.68901646.4626 1908.8511 3000.43373163.6342 3171.1917 3180.04583190.4785 3196.6793 3228.6574

2.37861 0.87597 0.67838

0.7532 (0.75) 1 1 1  6.47 693.1.0

CS11(+CO

)

-459.19264

27

199.4618 238.4258 391.0816414.2604 532.4807 548.4586559.2387 579.2541 712.4600742.9575 753.6122 759.4465804.8091 864.3098 874.3767888.5907 904.2172 949.4892

983.4889 1014.0963 1032.52071080.1810 1091.7437 1180.78701184.5353 1211.4933 1219.15241328.6928 1370.9220 1382.88991461.0059 1486.0019 1487.16371614.3764 1621.8721 3161.17373166.4355 3177.0627 3190.13813203.6344 3210.2409 3228.8332

3.93781 1.61679 1.14619

0.7697 (0.75) 1 1 1  6.47 693.1.0

TS19

-459.11545

75

-179.439 141.9742 152.3682209.7753 285.0517 405.0696421.1126 486.0179 521.6705534.6452 568.2085 629.9491699.9769 725.5658 731.2559752.4721 759.9847 819.3610858.1956 917.3279 926.2051940.4313 962.5068 969.1058

998.7337 1016.9425 1056.73271108.2954 1121.1356 1172.79311205.4440 1241.2317 1270.16091320.5784 1381.0744 1403.84381437.7500 1525.5242 1564.34531587.8256 1868.9978 3092.24393164.1207 3169.4711 3186.41213193.9022 3195.1843 3213.2448

1.90157 1.18264 0.82575

0.7834 (0.75) 1 1 1  6.47 693.1.0

13

TS910

-459.11443

77

-331.3751 116.1725 143.4191215.0826 304.1606 377.1280427.3714 451.5264 512.2003524.7835 578.5245 600.9771695.3432 711.6340 730.2628758.6220 773.0408 829.0493856.9789 922.1667 929.3980949.8428 971.4863 981.3257

1015.0421 1020.4385 1071.13131109.3262 1124.5180 1176.07051209.5769 1229.8219 1279.54051331.5867 1377.3212 1416.11191455.3691 1530.5696 1567.91121591.3900 1877.0761 3040.88773164.3705 3169.2422 3184.38343194.3691 3198.0905 3218.4927

1.90555 1.17669 0.82994

0.7803 (0.75) 1 1 1  6.47 693.1.0

TS1011

-459.16281

25

-468.5097 54.0980 86.7357128.4379 234.2690 258.2235319.3907 405.1454 436.0673549.9372 568.4233 577.5388612.6111 732.0664 749.6184760.9439 792.6666 864.8697873.6148 882.5775 933.9222939.2024 955.1879 990.8958

1007.3951 1037.6865 1089.98491124.0313 1176.8386 1181.37791215.3383 1246.8515 1321.94951351.0621 1392.7048 1473.36941489.7614 1532.6855 1622.42641638.2032 1979.2880 3148.46193161.5221 3167.4423 3177.57293189.5172 3202.6340 3226.5513

2.29427 0.83610 0.66256

0.7654 (0.75) 1 1 1  6.47 693.1.0

CS12

-536.31282

84

(

-459.20401

3

+

-77.108816

)

105.0308 174.5993 256.7576303.6179 384.5410 433.0355457.2011 473.0975 517.7787529.8610 626.2183 652.6654728.3614 748.4815 763.4136764.3631 811.5603 868.9749883.8653 904.8524 932.9501969.3253 994.6427 999.3545

1042.7129 1133.2827 1153.61481171.2840 1201.3283 1241.54891285.1231 1302.5107 1353.22901403.6051 1420.6014 1457.01821490.6540 1524.9695 1560.24301619.3714 1629.2561 3158.26273165.8291 3171.0898 3181.45913183.1086 3194.0259 3194.4840

2.83897 0.84913 0.65363

0.7868 (0.75) 1 1 1  6.47 693.1.0

CS13 -536.32161

82

54.8000 79.1820 126.5182177.4359 196.3138 292.6304338.0186 357.6029 409.4050473.2367 483.9207 509.4742527.7617 550.3006 634.1302649.5852 655.6347 709.5346758.9880 768.6651 781.0341818.3553 824.2123 863.8029882.3532 892.6144 929.0475964.5365 978.7265 979.4282

2.14265 0.47279 0.39006

0.7593 (0.75)

1 1 1  6.47 693.1.0

14

996.1555 1041.9082 1054.77301141.2954 1165.3464 1176.01721191.9949 1237.7389 1273.31341286.2888 1310.8261 1382.56621391.7570 1410.6088 1472.57781495.7783 1543.8468 1612.10641638.8128 1655.7952 1666.26833125.1453 3158.5410 3163.11623168.7373 3176.1280 3185.48653188.8360 3196.6751 3290.6171

CS14

-536.32143

45

31.9083 82.3785 158.3824161.8453 186.6089 295.2236316.2605 405.2386 410.0051449.0049 484.4765 512.8321531.7035 578.1986 603.5483631.6814 661.9370 709.6175758.5980 770.1036 779.1387813.0157 833.8311 877.1911888.7943 895.3651 909.5930966.8462 968.9830 980.3842

998.2190 1036.5687 1042.36471141.8796 1166.0605 1172.86761177.9802 1231.5014 1263.19541283.62111331.8429 1380.30801391.5707 1403.8023 1469.91511497.2285 1542.5855 1610.75751629.8621 1641.7743 1668.99763159.5294 3164.1535 3166.36273167.3769 3177.1560 3185.91353189.5093 3196.0802 3306.6591

2.23307 0.48463 0.42956

0.7589 (0.75) 1 1 1  6.47 693.1.0

CS15

-536.32216

77

31.5479 84.3685 156.8268176.5903 187.0349 291.6677317.1549 402.9074 409.8293449.2806 483.6236 519.7709530.9349 585.7141 602.9617631.3370 657.6292 714.4180756.2008 767.1834 778.8423806.6109 821.4911 835.6905876.1727 898.9673 907.0166964.9313 969.9818 978.2735

997.2423 1040.7886 1090.30761149.2499 1167.2159 1174.31191182.3029 1232.5788 1262.42541283.5367 1317.5607 1381.62561391.7398 1403.7488 1470.29471496.9854 1542.9875 1610.91651639.8692 1647.6756 1668.84273106.6642 3159.1205 3163.87263167.8213 3176.7629 3186.46553189.1555 3201.8578 3294.7528

2.29001 0.47904 0.42214

0.7595 (0.75) 1 1 1  6.47 693.1.0

15

CS16

-536.32208

08

33.3035 93.3589 132.9580174.0193 194.8145 280.1916309.8195 395.1116 401.5254448.4927 473.7332 523.1980542.8829 602.7704 626.8684645.2382 692.2904 738.0019739.8014 760.5502 776.0703831.7702 866.4141 872.2702877.8057 887.8897 939.1803969.1952 983.2917 986.9575

995.9577 1040.8543 1134.85111160.2559 1169.0016 1200.15731219.0928 1247.9124 1271.54911330.5668 1365.2708 1385.30461402.5821 1417.6550 1440.72091471.8571 1528.2869 1596.43681621.6810 1651.3339 1675.64833154.8975 3160.3788 3163.79853165.2062 3173.1019 3177.63983189.6191 3198.9243 3253.6706

2.44571 0.46586 0.40499

0.7583 (0.75) 1 1 1  6.47 693.1.0

CS17

-536.38324

14

103.4864 129.5271 208.8817265.3058 268.9352 328.3516404.8606 409.5652 414.2194463.4667 484.0514 553.4876584.1016 628.7652 683.8337732.8168 746.3858 757.6605769.5130 795.0557 844.4211852.2400 883.7768 892.2646915.7095 943.5429 969.2845978.0084 993.7309 1042.3883

1073.6776 1121.6505 1140.96291166.0621 1170.9659 1184.12621234.4892 1250.8197 1266.66051279.9952 1347.9365 1371.90731384.9293 1430.8383 1462.46461481.6014 1487.6760 1542.58281625.3597 1650.7472 1680.54632950.1166 3004.6062 3157.41493161.9467 3164.6665 3175.79883188.4855 3191.9831 3231.0175

2.42742 0.54270 0.44488

0.7543 (0.75) 1 1 1  6.47 693.1.0

CS18-P

(+H)

-536.33488

17

107.2487 148.1856 271.0829274.6095 315.7321 404.1480412.0576 419.8027 480.9784560.2435 586.6275 587.8412628.1684 726.0095 753.6080755.3568 759.4261 769.6847776.3019 838.9415 851.8899880.2938 887.4123 895.3130895.4110 919.9774 970.9964

993.8921 1037.1919 1053.66541095.5454 1144.8703 1169.14911174.2396 1184.5948 1243.57461273.4473 1280.4550 1332.48161380.0213 1392.2417 1426.23631467.6061 1490.9434 1536.18341581.8294 1620.2853 1655.15121674.6376 3157.6060 3162.19833172.3640 3175.9155 3188.33633191.7166 3244.9075 3271.8831

2.50551 0.55399 0.45368

0 (0) 1 1 1  6.47 693.1.0

16

CS19

-536.35411

84

92.9984 119.6318 223.4262260.0745 293.4845 353.1750390.1197 414.6495 452.9112529.4317 542.0118 570.5669617.8046 647.5686 696.3039705.4683 727.9547 742.7681757.6174 789.1619 840.7463849.6195 856.1212 874.1846906.5837 910.2194 948.0625

977.0515 1010.5155 1024.36641042.8989 1105.4062 1123.61711146.1781 1154.3505 1167.52711191.6416 1233.3105 1237.99751267.7038 1284.9095 1330.87341340.5132 1391.5814 1401.29681448.8264 1495.5188 1554.08621602.2993 1644.3423 1700.26912778.1737 3157.1225 3161.01903171.7010 3175.4064 3184.21633189.3669 3236.6464 3262.2871

2.38641 0.54801 0.45229

0.7847 (0.75) 1 1 1  6.47 693.1.0

CS20-P

(+H)

-536.24610

52

37.5962 121.5368 122.1802182.4198 268.7925 296.0147382.6451 409.5986 426.6669438.4366 481.4393 526.9159530.6104 553.5825 605.2298634.7907 641.7708 658.5669730.9382 757.9009 764.0259779.2281 821.7117 868.2187885.5216 891.8841 964.5285965.0550 978.6898 999.1910

1039.7884 1085.4573 1152.98461168.1528 1175.6007 1191.91001241.3457 1266.0207 1284.54741389.0004 1393.3423 1401.63681474.4282 1494.9755 1546.83751612.7341 1642.6570 1670.31152264.8349 3160.6385 3165.47693171.2220 3178.0052 3189.64003190.7464 3201.5416 3491.3668

2.76554 0.44472 0.38311

0(0) 1 1 1  6.47 693.1.0

TS1213

-536.28217

65

-684.045 35.4421 62.604576.1479 144.5027 182.4426279.7343 303.5821 362.8351407.2560 427.5078 472.6240487.0325 526.0616 533.9275563.6833 632.5481 665.0522669.9195 719.4160 761.3619769.6068 775.1785 776.1243828.3467 876.5927 901.6255907.7604 967.3810 968.6164985.8423 996.7066 1001.0275

1041.7069 1134.6037 1162.24241173.6688 1186.9944 1233.00321273.7837 1284.3673 1360.80741383.9690 1403.7761 1464.30421473.5288 1530.3714 1583.25611618.4770 1646.5371 1794.90203159.7159 3162.0286 3165.94293177.6922 3182.1848 3189.85673191.2572 3347.7939 3432.9635

2.08279 0.46247 0.41660

0.7797 (0.75) 1 1 1  6.47 693.1.0

17

TS1314

-536.31787

45

-125.512 50.0915 105.5811156.7242 182.1241 289.3768293.3947 405.9645 410.3817431.7554 479.5268 515.2367532.0899 541.4012 635.6953646.6627 678.9426 721.5461757.4821 763.7992 781.1359821.2141 823.5303 863.1302885.3790 886.5357 917.2974963.2089 966.3488 977.4756

994.4326 1030.2367 1042.78721137.2674 1165.4694 1175.19361178.1898 1232.3890 1268.39741285.4666 1314.3709 1382.95051392.3002 1411.0292 1472.42971494.8951 1544.4319 1613.89291628.4450 1644.0289 1666.27063145.5605 3156.8590 3161.18983166.6614 3174.8029 3187.76433194.5168 3195.7959 3285.1812

1.95118 0.51074 0.41535

0.7598 (0.75) 1 1 1  6.47 693.1.0

TS1415

-536.31515

81

-562.4618 30.5232 82.4210157.8431 171.7002 186.2110294.9522 318.5249 405.2205413.4789 459.3799 484.6563520.8767 523.4955 535.5882625.5004 631.2204 678.0908735.0535 765.6157 776.4178779.5967 825.8125 852.8366873.9471 890.8557 906.2797965.0952 967.4946 978.6388

997.2699 1025.4113 1041.35201140.7123 1166.1059 1172.12461177.6179 1231.4335 1262.99701283.4949 1327.3544 1380.70411391.5370 1403.6019 1469.89771496.4756 1542.6558 1610.81371639.2817 1647.4773 1668.93653110.3636 3158.9153 3163.59493166.8263 3176.6417 3185.78483189.0625 3198.4023 3439.4278

2.25722 0.48136 0.42549

0.7588 (0.75) 1 1 1  6.47 693.1.0

TS1420

-536.23716

22

-709.8086 31.5656 59.1752123.6324 139.0785 182.1512274.7402 296.3099 382.7067410.6188 444.6601 447.7767463.3917 481.8921 527.2123528.6834 545.4113 615.2002630.7487 640.9467 643.3380732.3583 758.0998 765.4871779.6270 820.9021 868.8714884.5101 894.1552 964.2379964.5954 978.8739 999.5390

1039.4848 1079.3082 1150.60451168.5733 1172.8115 1184.63761238.0147 1264.4493 1284.77191388.6014 1392.8119 1401.37571474.1336 1494.3401 1546.67981611.8861 1641.5659 1669.71182169.1428 3160.9079 3165.79473171.5966 3178.2893 3189.9910

2.65793 0.44397 0.38042

0.7609 (0.75)

1 1 1  6.47 693.1.0

18

3191.5487 3208.3618 3473.6811

TS1516

-536.30085

33

-1602.2738 76.5513 128.2838198.7709 227.6359 264.2786345.4513 370.0145 398.1583407.8039 477.8733 530.5170542.7168 577.8536 631.2657645.2922 665.8176 668.9412755.2838 759.5925 776.0211786.3290 846.4439 876.8712888.9555 889.0976 889.9317948.3367 954.8390 972.3248974.7462 996.1390 1038.9608

1122.0458 1160.1743 1167.91361180.8537 1223.8173 1241.82221277.4015 1325.4442 1350.87981392.3210 1396.2534 1452.06911469.9547 1531.2794 1580.20271605.6439 1618.8712 1655.65981698.3019 3158.9014 3161.70623162.1366 3164.7236 3176.50403181.2011 3188.7131 3230.4329

2.53815 0.48489 0.40712

0.7611 (0.75) 1 1 1  6.47 693.1.0

TS1519

-536.29956

47

-478.827 85.8198 124.6363197.4152 251.6330 293.8952355.9347 406.7690 415.0993465.1365 479.8228 526.5677545.5218 624.8677 626.6515664.1126 700.1541 735.7717753.9280 757.6540 761.2285816.1055 839.0577 860.0723867.3882 881.6646 895.6364919.1506 964.5318 967.5654

991.6195 1042.2212 1050.52651118.6637 1145.7042 1163.37121173.5861 1216.2307 1250.36961278.0462 1290.7840 1360.16691373.9800 1409.1754 1457.50381485.2134 1525.0970 1570.81911623.2344 1636.2570 1642.09073151.3046 3159.2667 3164.02813168.5213 3172.2699 3176.79653184.6322 3189.4744 3272.8461

2.27714 0.52869 0.44955

0.7888 (0.75) 1 1 1  6.47 693.1.0

TS1617

-536.30653

63

-481.9739 79.2069 127.7062201.1145 241.9894 266.5398335.9651 395.1557 401.1923430.9259 475.6627 520.3266547.8254 617.6870 625.9280657.6362 713.7855 719.3833754.7657 761.3058 776.3276842.4378 854.1391 879.3831888.9420 898.4083 899.5813945.9880 968.1898 976.9845

993.7409 1041.7517 1123.97481155.0161 1163.0221 1170.42381212.0058 1234.2491 1270.93071285.9857 1336.8845 1382.7793 1400.6171 1412.2777 1444.65761469.6530 1535.6425 1554.05361613.9734 1614.6340 1650.64573141.4238 3148.0350 3157.6632

2.47872 0.50114 0.42060

0.7827 (0.75)

1 1 1  6.47 693.1.0

19

3162.4956 3174.0620 3175.77173187.8409 3189.9979 3222.8387

TS1718

-536.32631

71

-667.7496 105.6774 142.6960258.9475 271.2091 285.6892355.6369 361.1628 407.9120413.6486 426.1791 481.6229560.3347 585.1905 594.4501628.2048 735.8631 752.5738756.6565 759.4248 774.4856788.4693 834.5147 852.8111886.2187 891.3760 896.9941919.3713 930.0858 971.9576

995.3665 1038.0071 1051.15681089.3380 1148.6770 1168.02671172.9473 1183.9567 1242.69381266.7497 1280.0575 1326.71981377.6230 1391.5166 1425.26111467.7858 1487.6082 1523.58411541.0432 1622.1971 1654.99061676.2237 3158.8020 3163.38703175.1989 3177.0653 3189.09783193.4116 3245.9740 3272.1864

2.42793 0.54600 0.44862

0.7680 (0.75) 1 1 1  6.47 693.1.0

TS1918

-536.31163

55

-1011.0019 106.4391 143.0704268.6690 281.6756 304.4554387.0360 396.4786 420.9404468.2528 478.0469 541.4903559.4664 590.3642 595.7786626.4478 729.7346 751.5735753.4551 755.0195 764.5472781.4493 835.9286 852.9934 876.4791 886.0387 890.2191895.7210 918.7832 968.3929

991.8990 1038.5679 1046.47771090.9366 1142.2386 1165.48421171.7148 1182.1564 1241.25101261.5010 1280.0195 1321.20311374.0728 1383.2343 1420.89611455.6555 1480.5655 1530.12501584.7433 1599.9637 1647.33621661.7294 3159.1160 3163.62733176.5907 3179.1340 3189.39383192.0104 3249.1469 3273.3627

2.43763 0.54963 0.45206

0.7800 (0.75) 1 1 1  6.47 693.1.0

CS21

-459.13907

83

91.6168 128.4287 225.9341280.6746 381.4383 429.1451475.0293 485.4977 528.3773562.0630 608.5936 614.8038694.5821 702.0986 756.0400 777.2247 811.2833 855.9727865.4957 880.7555 930.9577943.1424 983.4962 989.5020

1013.9885 1033.0650 1060.75671121.5136 1163.5706 1172.27381203.3293 1226.3896 1244.59731293.9824 1337.6108 1386.12961457.4957 1495.1677 1581.19451602.2702 1905.6944 3125.93713142.1248 3164.4789 3171.11893181.1256 3192.1755 3216.6677

2.58630 0.87901 0.74373

0.7746 (0.75) 1 1 1  6.47 693.1.0

20

CS22

-459.17246

7

38.5444 116.5520 156.7624225.2555 285.0588 366.2574412.1635 465.4820 545.5473557.1937 622.4823 633.9719715.0382 727.6227 758.7493777.0766 817.6456 869.9131887.3109 911.9021 952.1746962.3540 994.1086 995.0583

1040.5074 1085.5549 1130.62221156.5103 1166.5994 1180.89531204.1387 1236.2605 1302.96251340.3584 1385.2970 1485.35921489.3912 1593.2776 1632.68611646.4573 1908.8455 3000.41493163.6334 3171.1910 3180.04543190.4771 3196.6809 3228.6561

2.37869 0.87598 0.67839

0.7532 (0.75) 1 1 1  6.47 693.1.0

TS1221

-459.12965

5

-426.2668 111.0627 148.9460261.3160 309.4402 380.9254437.6047 460.6733 488.9686534.7847 561.9971 638.8000667.4109 694.5678 749.3372771.3946 804.4688 829.0560871.5284 880.9855 914.9964951.7133 978.3992 985.7847

1036.8418 1079.3188 1090.96681130.2798 1173.0909 1185.02411225.4652 1249.3299 1281.04331319.3761 1343.8907 1399.29351470.4736 1497.3589 1587.97401605.5867 1840.3749 3128.01663132.4876 3165.9524 3171.9549

3181.8507 3193.0726 3196.4693.1

2.73896 0.85116 0.69869

0.7714 (0.75) 1 1 1  6.47 693.1.0

TS2122

-459.12017

88

-693.1.5109 93.3292 123.3308219.6886 296.2810 382.7116440.8792 451.9757 530.5008541.7854 580.2048 624.7290716.9058 729.0325 752.5388776.5324 812.3238 820.0027841.2431 867.3344 879.4765944.8076 951.8219 988.9823

1037.7576 1047.7322 1088.06821114.4951 1152.3755 1177.84341189.0130 1218.4262 1292.31081325.8653 1357.7049 1392.84301473.8209 1496.6242 1602.25621619.8133 1873.3530 3122.45603164.3902 3171.7541 3181.05843192.0421 3205.4995 3219.5843

2.29018 0.95481 0.80475

0.7779 (0.75) 1 1 1  6.47 693.1.0

21

TS2211

-459.16281

-468.5056 52.9978 86.6855128.0066 234.1106 258.2301319.3401 405.1227 436.0663549.9358 568.4261 577.5329612.5922 732.0782 749.6146760.9466 792.6636 864.8265873.6235 882.5579 933.8636939.1140 955.1819 990.8997

1007.5275 1037.6855 1089.98191124.0220 1176.8127 1181.36131215.3540 1246.8075 1321.9671 1351.0693 1392.7293 1473.35981489.7668 1532.5784 1622.41111638.2008 1979.6575 3148.72453161.5096 3167.4291 3177.56253189.5063 3202.6458 3226.5531

2.29422 0.83612 0.66265

0.7654 (0.75) 1 1 1  6.47 693.1.0

22