Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.1/data/OpenBabel/gaff.dat @ 6:decca54699e3
Uploaded Version 1.1
| author | marcel |
|---|---|
| date | Thu, 12 Jan 2012 11:07:03 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.1/data/OpenBabel/gaff.dat Thu Jan 12 11:07:03 2012 -0500 @@ -0,0 +1,5839 @@ +AMBER General Force Field for organic molecules (Version 1.4, March 2010) add. info. at the end +c 12.01 0.616 Sp2 C carbonyl group +c1 12.01 0.360 Sp C +c2 12.01 0.360 Sp2 C +c3 12.01 0.878 Sp3 C +ca 12.01 0.360 Sp2 C in pure aromatic systems +cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. +cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp +cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems +cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc +ce 12.01 0.360 Inner Sp2 carbons in conjugated systems +cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce +cg 12.01 0.360 Inner Sp carbons in conjugated systems +ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg +cx 12.01 0.360 Sp3 carbons in triangle systems +cy 12.01 0.360 Sp3 carbons in square systems +cu 12.01 0.360 Sp2 carbons in triangle systems +cv 12.01 0.360 Sp2 carbons in square systems +cz 12.01 0.360 Sp2 carbon in guanidine group +h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group +h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group +h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group +h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group +h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group +ha 1.008 0.135 H bonded to aromatic carbon +hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group +hn 1.008 0.161 H bonded to nitrogen atoms +ho 1.008 0.135 Hydroxyl group +hp 1.008 0.135 H bonded to phosphate +hs 1.008 0.135 Hydrogen bonded to sulphur +hw 1.008 0.135 Hydrogen in water +hx 1.008 0.135 H bonded to C next to positively charged group +f 19.00 0.320 Fluorine +cl 35.45 1.910 Chlorine +br 79.90 2.880 Bromine +i 126.9 4.690 Iodine +n 14.01 0.530 Sp2 nitrogen in amide groups +n1 14.01 0.530 Sp N +n2 14.01 0.530 aliphatic Sp2 N with two connected atoms +n3 14.01 0.530 Sp3 N with three connected atoms +n4 14.01 0.530 Sp3 N with four connected atoms +na 14.01 0.530 Sp2 N with three connected atoms +nb 14.01 0.530 Sp2 N in pure aromatic systems +nc 14.01 0.530 Sp2 N in non-pure aromatic systems +nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc +ne 14.01 0.530 Inner Sp2 N in conjugated systems +nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne +nh 14.01 0.530 Amine N connected one or more aromatic rings +no 14.01 0.530 Nitro N +o 16.00 0.434 Oxygen with one connected atom +oh 16.00 0.465 Oxygen in hydroxyl group +os 16.00 0.465 Ether and ester oxygen +ow 16.00 0.465 Oxygen in water +p2 30.97 1.538 Phosphate with two connected atoms +p3 30.97 1.538 Phosphate with three connected atoms, such as PH3 +p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2 +p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3 +pb 30.97 1.538 Sp2 P in pure aromatic systems +pc 30.97 1.538 Sp2 P in non-pure aromatic systems +pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc +pe 30.97 1.538 Inner Sp2 P in conjugated systems +pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe +px 30.97 1.538 Special p4 in conjugated systems +py 30.97 1.538 Special p5 in conjugated systems +s 32.06 2.900 S with one connected atom +s2 32.06 2.900 S with two connected atom, involved at least one double bond +s4 32.06 2.900 S with three connected atoms +s6 32.06 2.900 S with four connected atoms +sh 32.06 2.900 Sp3 S connected with hydrogen +ss 32.06 2.900 Sp3 S in thio-ester and thio-ether +sx 32.06 2.900 Special s4 in conjugated systems +sy 32.06 2.900 Special s6 in conjugated systems + +hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss +ow-hw 553.0 0.9572 TIP3P_Water 1 +br-br 123.2 2.5420 SOURCE1 4 0.0000 +br-c1 352.7 1.7870 SOURCE2 4 0.0024 +br-c2 278.7 1.8830 SOURCE1 31 0.0000 +br-c 240.3 1.9460 SOURCE2 2 0.0285 +br-c3 229.5 1.9660 SOURCE1 100 0.0000 +br-ca 269.6 1.8970 SOURCE1 127 0.0058 +br-cc 277.6 1.8847 SOURCE4 39 0.0068 +br-cx 261.4 1.9100 SOURCE1 8 0.0000 +br-i 142.4 2.6710 SOURCE1 2 0.0245 +br-n1 330.4 1.8600 SOUECE3 1 +br-n2 219.0 2.0380 SOURCE3 5 0.1082 +br-n 320.2 1.8730 SOURCE3 4 0.0046 +br-n3 265.9 1.9520 SOURCE3 2 0.0000 +br-n4 282.4 1.9260 SOURCE3 3 0.0013 +br-na 237.3 2.0020 SOURCE3 7 0.2156 +br-nh 270.9 1.9440 SOURCE3 1 0.0000 +br-no 191.0 2.1010 SOURCE3 1 0.0000 +br-o 278.9 1.8000 SOUECE3 1 +br-oh 237.2 1.8660 SOURCE3 1 0.0000 +br-os 225.6 1.8870 SOURCE3 2 0.0000 +br-p2 174.3 2.2100 SOURCE3 9 0.0510 +br-p3 167.0 2.2310 SOURCE3 3 0.0101 +br-p4 188.8 2.1710 SOUECE3 1 +br-p5 179.3 2.1960 SOURCE3 3 0.0099 +br-s 170.6 2.2200 SOUECE3 1 +br-s4 134.3 2.3410 SOURCE3 1 0.0000 +br-s6 172.7 2.2140 SOURCE3 3 0.0443 +br-sh 174.4 2.2090 SOURCE3 1 0.0000 +br-ss 176.6 2.2030 SOURCE3 3 0.0035 +c1-c1 986.2 1.1810 SOURCE1 265 0.0031 +c1-c2 625.0 1.3070 SOURCE1 18 0.0000 +c1-c3 368.3 1.4700 SOURCE1 215 0.0017 +c1-ca 404.1 1.4400 SOUECE3 1 +c1-ce 607.4 1.3153 SOURCE4 6 0.0086 +c1-cg 845.8 1.2220 SOURCE3 22 0.0101 +c1-ch 845.8 1.2220 SOURCE3 22 same_as_c1-cg +c1-cl 419.7 1.6310 SOURCE2 6 0.0050 +c1-cx 399.1 1.4440 SOURCE1 38 0.0000 +c1-f 469.4 1.2700 SOURCE2 2 0.0085 +c1-ha 375.9 1.0660 SOURCE3 63 0.0035 +c1-hc 385.6 1.0600 SOUECE3 1 +c1-i 318.8 1.9890 SOURCE2 4 0.0032 +c1-n1 1014.5 1.1380 SOURCE1 170 0.0055 +c1-n2 769.8 1.2100 SOURCE3 5 0.0115 +c1-n3 409.8 1.3920 SOURCE2 1 0.0000 +c1-n4 378.2 1.4170 SOURCE3 3 0.0032 +c1-n 503.0 1.3300 SOUECE3 1 +c1-na 452.0 1.3620 SOURCE3 8 0.0034 +c1-ne 803.3 1.1986 SOURCE4 10 0.0088 +c1-nf 803.3 1.1986 SOURCE4 10 same_as_c1-ne +c1-nh 485.0 1.3408 SOURCE4 11 0.0037 +c1-no 393.0 1.4050 SOURCE3 3 0.0005 +c1-o 777.0 1.1660 SOURCE2 9 0.0052 +c1-oh 435.6 1.3260 SOURCE3 1 0.0000 +c1-os 437.1 1.3250 SOURCE3 3 0.0148 +c1-p2 289.3 1.7700 SOUECE3 1 +c1-p3 275.1 1.7900 SOUECE3 1 +c1-p4 275.1 1.7900 SOUECE3 1 +c1-p5 302.2 1.7530 SOURCE3 2 0.0000 +c1-s2 410.0 1.5950 SOURCE3 1 0.0000 +c1-s 371.8 1.6300 SOURCE1 14 0.0000 +c1-s4 272.9 1.7460 SOURCE3 2 0.0000 +c1-s6 290.4 1.7220 SOURCE3 2 0.0000 +c1-sh 324.5 1.6800 SOUECE3 1 +c1-ss 325.4 1.6790 SOURCE1 10 0.0000 +c2-c2 589.7 1.3240 SOURCE1 974 0.0096 +c2-c3 328.3 1.5080 SOURCE1 2536 0.0021 +c2-ca 357.2 1.4800 SOUECE3 1 +c2-cc 522.6 1.3600 SOURCE1 771 0.0185 +c2-cd 522.6 1.3600 SOURCE1 771 0.0185 +c2-ce 560.5 1.3390 SOURCE3 62 0.0128 +c2-cf 560.5 1.3390 SOURCE3 62 same_as_c2-ce +c2-cl 328.8 1.7220 SOURCE1 163 0.0098 +c2-cu 573.9 1.3320 SOURCE2 1 0.0000 +c2-cx 353.3 1.4836 SOURCE4 26 0.0064 +c2-cy 331.7 1.5046 SOURCE4 9 0.0053 +c2-f 368.7 1.3400 SOURCE1 34 0.0000 +c2-h4 348.6 1.0840 SOURCE3 40 0.0058 +c2-h5 338.0 1.0915 SOURCE4 42 0.0017 +c2-ha 344.3 1.0870 SOURCE3 797 0.0046 +c2-hc 344.3 1.0870 SOURCE3 789 0.0046 +c2-hx 350.1 1.0830 SOURCE3 3 0.0008 +c2-i 223.2 2.1530 SOURCE3 2 0.0000 +c2-n1 546.0 1.3060 SOURCE3 4 0.0161 +c2-n2 581.1 1.2880 SOURCE1 103 0.0100 +c2-n3 486.3 1.3400 SOUECE3 1 +c2-n 390.5 1.4070 SOURCE3 9 0.0124 +c2-n4 309.1 1.4820 SOURCE3 5 0.0064 +c2-na 411.1 1.3910 SOURCE3 31 0.0289 +c2-nc 533.0 1.3130 SOURCE1 99 0.0095 +c2-nd 533.0 1.3130 SOURCE1 99 same_as_c2-nc +c2-ne 597.7 1.2800 SOURCE3 37 0.0110 +c2-nf 597.7 1.2800 SOURCE3 37 same_as_c2-ne +c2-nh 462.6 1.3550 SOURCE3 38 0.0413 +c2-no 345.6 1.4457 SOURCE4 7 0.0087 +c2-o 623.6 1.2244 SOURCE4 15 0.0036 +c2-oh 425.4 1.3330 SOURCE1 53 0.0000 +c2-os 392.6 1.3570 SOURCE1 315 0.0097 +c2-p2 375.9 1.6700 SOURCE3 62 0.0147 +c2-p3 246.6 1.8340 SOURCE3 5 0.0042 +c2-p4 254.0 1.8220 SOUECE3 1 +c2-p5 228.2 1.8658 SOURCE4 5 0.0025 +c2-pe 355.3 1.6910 SOURCE3 52 0.0542 +c2-pf 355.3 1.6910 SOURCE3 52 same_as_c2-pe +c2-s2 393.1 1.6100 SOURCE2 1 0.0000 +c2-s 281.5 1.7340 SOURCE3 4 0.0034 +c2-s4 263.2 1.7600 SOUECE3 1 +c2-s6 263.2 1.7600 SOUECE3 1 +c2-sh 252.0 1.7771 SOURCE4 5 0.0037 +c2-ss 280.0 1.7360 SOURCE1 209 0.0155 +c3-c3 303.1 1.5350 SOURCE1 14664 0.0048 +c3-ca 323.5 1.5130 SOURCE1 1813 0.0000 +c3-cc 337.3 1.4990 SOURCE3 50 0.0096 +c3-cd 337.3 1.4990 SOURCE3 50 0.0096 +c3-ce 331.3 1.5050 SOURCE3 9 0.0024 +c3-cf 331.3 1.5050 SOURCE3 9 same_as_c3-ce +c3-cl 279.0 1.7860 SOURCE1 267 0.0194 +c3-cu 359.4 1.4780 SOURCE1 7 0.0000 +c3-cv 347.6 1.4890 SOURCE1 11 0.0000 +c3-cx 322.5 1.5140 SOURCE1 712 0.0045 +c3-cy 308.5 1.5290 SOURCE1 376 0.0000 +c3-f 363.8 1.3440 SOURCE1 617 0.0281 +c3-h1 335.9 1.0930 SOURCE3 2175 0.0082 +c3-h2 326.4 1.1000 SOURCE3 66 0.0280 +c3-h3 333.4 1.0948 SOURCE4 25 0.0026 +c3-hc 337.3 1.0920 SOURCE3 2815 0.0059 +c3-hx 338.7 1.0910 SOURCE3 146 0.0066 +c3-i 219.1 2.1620 SOURCE1 15 0.0000 +c3-n1 325.1 1.4700 SOURCE3 0 +c3-n2 313.8 1.4770 SOURCE1 129 0.0138 +c3-n 330.6 1.4600 SOURCE1 187 0.0079 +c3-n3 320.6 1.4700 SOURCE1 1678 0.0017 +c3-n4 293.6 1.4990 SOURCE1 1370 0.0000 +c3-na 334.7 1.4560 SOURCE3 23 0.0119 +c3-nc 334.7 1.4560 SOURCE3 9 0.0109 +c3-nd 334.7 1.4560 SOURCE3 9 same_as_c3-nc +c3-nh 332.7 1.4580 SOURCE3 27 0.0085 +c3-no 265.4 1.5330 SOURCE1 83 0.0212 +c3-o 449.9 1.3165 SOURCE4 8 0.0193 +c3-oh 314.1 1.4260 SOURCE1 914 0.0129 +c3-os 301.5 1.4390 SOURCE1 3123 0.0126 +c3-p2 234.3 1.8550 SOURCE3 9 0.0125 +c3-p3 240.6 1.8440 SOURCE3 109 0.0107 +c3-p4 247.2 1.8330 SOURCE3 29 0.0138 +c3-p5 259.7 1.8130 SOURCE1 84 0.0000 +c3-px 252.7 1.8240 SOURCE3 28 0.0098 +c3-py 259.7 1.8130 SOURCE3 13 0.0163 +c3-s 212.9 1.8450 SOURCE3 4 0.0185 +c3-s4 233.8 1.8070 SOURCE1 139 0.0023 +c3-s6 254.0 1.7740 SOURCE1 118 0.0103 +c3-sh 225.3 1.8220 SOURCE3 12 0.0051 +c3-ss 225.8 1.8210 SOURCE1 358 0.0075 +c3-sx 232.6 1.8090 SOURCE3 30 0.0067 +c3-sy 248.9 1.7820 SOURCE3 31 0.0039 +ca-ca 478.4 1.3870 SOURCE1 6228 0.0147 +ca-cc 411.7 1.4340 SOURCE1 80 0.0000 +ca-cd 411.7 1.4340 SOURCE1 80 0.0000 +ca-ce 366.0 1.4720 SOURCE1 71 0.0030 +ca-cf 366.0 1.4720 SOURCE1 71 0.0030 +ca-cg 406.6 1.4380 SOURCE1 71 0.0045 +ca-ch 406.6 1.4380 SOURCE1 71 0.0045 +ca-cl 322.8 1.7290 SOURCE1 704 0.0095 +ca-cp 466.1 1.3950 SOURCE3 14 0.0110 +ca-cq 457.4 1.4009 SOURCE4 14 0.0058 +ca-cx 350.8 1.4860 SOURCE1 98 0.0118 +ca-cy 323.0 1.5135 SOURCE4 8 0.0043 +ca-f 363.8 1.3440 SOURCE1 205 0.0089 +ca-h4 342.9 1.0880 SOURCE3 57 0.0026 +ca-h5 347.2 1.0850 SOURCE3 15 0.0048 +ca-ha 344.3 1.0870 SOURCE3 1496 0.0045 +ca-i 252.4 2.0950 SOURCE1 51 0.0000 +ca-n1 398.1 1.4000 SOURCE3 0 +ca-n2 551.6 1.3030 SOURCE4 7 0.0058 +ca-n 372.3 1.4220 SOURCE3 9 0.0098 +ca-n4 325.6 1.4650 SOURCE1 23 0.0000 +ca-na 470.3 1.3500 SOURCE1 150 0.0103 +ca-nb 483.1 1.3420 SOURCE3 104 0.0076 +ca-nc 492.9 1.3360 SOURCE1 1826 0.0020 +ca-nd 492.9 1.3360 SOURCE1 1826 0.0020 +ca-ne 361.8 1.4310 SOURCE1 52 0.0000 +ca-nf 361.8 1.4310 SOURCE1 52 0.0000 +ca-nh 449.0 1.3640 SOURCE1 137 0.0085 +ca-no 322.6 1.4680 SOURCE1 556 0.0000 +ca-o 610.0 1.2304 SOURCE4 5 0.0026 +ca-oh 386.1 1.3620 SOURCE1 551 0.0000 +ca-os 372.4 1.3730 SOURCE1 1092 0.0071 +ca-p2 243.0 1.8400 SOUECE3 1 +ca-p3 252.7 1.8240 SOURCE1 145 0.0187 +ca-p4 264.3 1.8060 SOUECE3 1 +ca-p5 271.6 1.7950 SOURCE1 571 0.0028 +ca-pe 249.6 1.8290 SOURCE3 10 0.0042 +ca-pf 249.6 1.8290 SOURCE3 10 0.0042 +ca-px 252.1 1.8250 SOURCE3 5 0.0168 +ca-py 268.3 1.7999 SOURCE4 5 0.0072 +ca-s 277.9 1.7390 SOURCE3 2 0.0000 +ca-s4 245.2 1.7880 SOURCE1 51 0.0048 +ca-s6 263.9 1.7590 SOURCE1 229 0.0036 +ca-sh 251.3 1.7783 SOURCE4 12 0.0041 +ca-ss 256.6 1.7700 SOURCE1 297 0.0041 +ca-sx 223.5 1.8252 SOURCE4 24 0.0032 +ca-sy 247.7 1.7840 SOURCE3 13 0.0094 +c -c1 379.8 1.4600 SOUECE3 1 +c -c2 449.9 1.4060 SOURCE3 2 0.0370 +c -c 290.1 1.5500 SOURCE1 31 0.0100 +c -c3 328.3 1.5080 SOURCE1 2949 0.0060 +c -ca 349.7 1.4870 SOURCE1 480 0.0055 +c -cc 377.4 1.4620 SOURCE3 132 0.0210 +cc-cc 418.3 1.4290 SOURCE1 740 0.0069 +cc-cd 504.0 1.3710 SOURCE3 523 0.0217 +cc-ce 391.4 1.4502 SOURCE4 157 0.0098 +cc-cf 521.7 1.3605 SOURCE4 27 0.0086 +cc-cg 420.9 1.4270 SOURCE1 560 0.0000 +cc-ch 420.9 1.4270 SOURCE1 560 0.0000 +cc-cl 317.1 1.7359 SOURCE4 55 0.0078 +cc-cx 369.3 1.4691 SOURCE4 18 0.0037 +c -cd 377.4 1.4620 SOURCE3 132 0.0210 +c -ce 363.8 1.4740 SOURCE1 601 0.0105 +c -cf 363.8 1.4740 SOURCE1 601 0.0105 +cc-f 368.6 1.3401 SOURCE4 24 0.0034 +c -cg 389.3 1.4520 SOURCE3 2 0.0000 +c -ch 389.3 1.4520 SOURCE3 2 same_as_c-cg +cc-h4 350.1 1.0830 SOURCE3 599 0.0037 +cc-h5 356.0 1.0790 SOURCE3 40 0.0051 +cc-ha 347.2 1.0850 SOURCE3 740 0.0039 +c -cl 293.5 1.7660 SOURCE3 6 0.0250 +cc-n2 572.5 1.2923 SOURCE4 61 0.0067 +cc-n 426.0 1.3800 SOURCE3 56 0.0109 +cc-n4 299.0 1.4930 SOURCE4 7 0.0148 +cc-na 438.8 1.3710 SOURCE3 440 0.0144 +cc-nc 431.6 1.3760 SOURCE1 88 0.0000 +cc-nd 494.6 1.3350 SOURCE3 203 0.0239 +cc-ne 427.4 1.3790 SOURCE4 30 0.0126 +cc-nf 580.1 1.2885 SOURCE4 10 0.0112 +cc-nh 449.0 1.3640 SOURCE3 6 0.0040 +cc-no 367.4 1.4262 SOURCE4 133 0.0061 +cc-oh 411.8 1.3427 SOURCE4 64 0.0073 +cc-os 376.1 1.3700 SOURCE3 86 0.0192 +cc-pd 318.2 1.7330 SOURCE3 84 0.0161 +cc-sh 257.9 1.7681 SOURCE4 8 0.0027 +cc-ss 279.3 1.7370 SOURCE3 52 0.0194 +cc-sx 231.3 1.8113 SOURCE4 16 0.0050 +cc-sy 245.7 1.7872 SOURCE4 33 0.0105 +c -cu 441.4 1.4120 SOURCE2 1 0.0000 +c -cx 350.8 1.4860 SOURCE1 105 0.0000 +c -cy 308.5 1.5290 SOURCE1 18 0.0000 +cd-cd 418.3 1.4290 SOURCE1 740 0.0069 +cd-ce 504.8 1.3705 SOURCE4 43 0.0138 +cd-cf 381.8 1.4583 SOURCE4 92 0.0079 +cd-cg 420.9 1.4270 SOURCE1 560 0.0000 +cd-ch 420.9 1.4270 SOURCE1 560 0.0000 +cd-cl 317.3 1.7356 SOURCE4 11 0.0080 +cd-cx 358.6 1.4787 SOURCE4 6 0.0029 +cd-cy 330.9 1.5054 SOURCE4 10 0.0008 +cd-h4 350.1 1.0830 SOURCE3 599 0.0037 +cd-h5 356.0 1.0790 SOURCE3 40 0.0051 +cd-ha 347.2 1.0850 SOURCE3 740 0.0039 +cd-n2 577.7 1.2897 SOURCE4 20 0.0086 +cd-n 426.0 1.3800 SOURCE3 56 0.0109 +cd-na 438.8 1.3710 SOURCE3 440 0.0144 +cd-nc 494.6 1.3350 SOURCE3 203 0.0239 +cd-nd 431.6 1.3760 SOURCE1 88 0.0000 +cd-ne 554.1 1.3017 SOURCE4 13 0.0118 +cd-nh 449.0 1.3640 SOURCE3 6 0.0040 +cd-oh 404.7 1.3479 SOURCE4 57 0.0063 +cd-os 376.1 1.3700 SOURCE3 86 0.0192 +cd-pc 318.2 1.7330 SOURCE3 84 same_as_cc-pd +cd-ss 279.3 1.7370 SOURCE3 52 0.0194 +cd-sy 251.7 1.7777 SOURCE4 22 0.0034 +ce-ce 390.5 1.4510 SOURCE1 66 0.0060 +ce-cf 562.4 1.3380 SOURCE1 543 0.0045 +ce-cg 415.6 1.4310 SOURCE1 22 0.0000 +ce-ch 415.6 1.4310 SOURCE1 22 0.0000 +ce-cl 292.6 1.7671 SOURCE4 24 0.0062 +ce-cx 337.0 1.4993 SOURCE4 5 0.0066 +ce-cy 323.0 1.5135 SOURCE4 17 0.0024 +ce-h4 337.8 1.0916 SOURCE4 125 0.0033 +ce-ha 341.5 1.0890 SOURCE3 55 0.0056 +ce-n1 540.3 1.3090 SOURCE4 10 0.0027 +ce-n2 599.8 1.2790 SOURCE1 75 0.0000 +ce-n 369.2 1.4246 SOURCE4 130 0.0066 +ce-na 373.8 1.4207 SOURCE4 5 0.0051 +ce-ne 381.8 1.4140 SOURCE3 7 0.0103 +ce-nf 571.9 1.2926 SOURCE4 15 0.0042 +ce-nh 410.8 1.3912 SOURCE4 148 0.0104 +ce-oh 395.9 1.3545 SOURCE4 23 0.0100 +ce-os 370.6 1.3745 SOURCE4 39 0.0077 +ce-p2 259.1 1.8140 SOUECE3 1 +ce-pe 256.5 1.8180 SOURCE3 8 0.0108 +ce-px 254.6 1.8210 SOURCE3 6 0.0046 +ce-py 272.3 1.7940 SOURCE3 5 0.0045 +ce-s 324.5 1.6800 SOUECE3 1 +ce-ss 243.6 1.7906 SOURCE4 10 0.0064 +ce-sx 239.7 1.7970 SOURCE3 5 0.0082 +ce-sy 248.9 1.7820 SOURCE3 5 0.0114 +c -f 387.9 1.3250 SOURCE2 6 0.0147 +cf-cf 390.5 1.4510 SOURCE1 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0.0122 +n -nh 451.2 1.4025 SOURCE4 20 0.0074 +n -no 381.2 1.4560 SOURCE3 4 0.0327 +n -o 646.6 1.2640 SOURCE3 9 0.0381 +n -oh 395.4 1.4100 SOURCE3 6 0.0106 +no-no 138.3 1.8240 SOURCE3 1 0.0000 +no-o 761.2 1.2190 SOURCE1 1838 0.0049 +no-oh 400.5 1.4060 SOURCE2 1 0.0000 +no-os 379.5 1.4229 SOURCE4 53 0.0076 +no-os 379.5 1.4229 SOURCE4 53 0.0076 +no-p2 306.3 1.7380 SOURCE3 10 0.2231 +no-p3 234.7 1.8440 SOURCE3 3 0.0005 +no-p4 220.4 1.8700 SOURCE3 3 0.0006 +no-p5 240.5 1.8340 SOURCE3 4 0.0020 +no-s 263.8 1.7420 SOURCE3 2 0.0000 +n -os 395.0 1.4103 SOURCE4 30 0.0112 +no-s4 143.0 1.9960 SOURCE3 3 0.0313 +no-s6 149.6 1.9760 SOURCE3 3 0.0520 +no-sh 225.4 1.8040 SOURCE3 1 0.0000 +no-ss 212.4 1.8280 SOURCE3 3 0.0244 +n -p2 310.3 1.7330 SOURCE3 8 0.0217 +n -p3 282.2 1.7700 SOURCE3 9 0.0118 +n -p4 309.5 1.7340 SOURCE3 1 0.0000 +n -p5 331.3 1.7080 SOURCE4 6 0.0022 +n -pc 304.8 1.7400 SOURCE3 3 0.0010 +n -pd 304.8 1.7400 SOURCE3 3 same_as_n-pc +n -s 247.5 1.7670 SOURCE3 3 0.0011 +n -s4 238.2 1.7820 SOURCE3 4 0.0214 +n -s6 283.0 1.7151 SOURCE4 13 0.0138 +n -sh 273.6 1.7280 SOURCE3 4 0.0128 +n -ss 281.6 1.7170 SOURCE3 7 0.0133 +n -sy 282.9 1.7152 SOURCE4 51 0.0079 +oh-oh 340.5 1.4690 SOURCE3 1 0.0000 +oh-os 355.8 1.4547 SOURCE4 19 0.0050 +oh-p2 316.8 1.6300 SOURCE3 8 0.0916 +oh-p3 278.8 1.6770 SOURCE3 3 0.0148 +oh-p4 307.4 1.6410 SOURCE3 4 0.0092 +oh-p5 321.2 1.6250 SOURCE3 92 0.0451 +oh-py 332.1 1.6130 SOURCE3 79 0.0138 +oh-s 190.0 1.8120 SOURCE3 2 0.0000 +oh-s4 256.3 1.6954 SOURCE4 10 0.0091 +oh-s6 344.1 1.5880 SOURCE3 13 0.0091 +oh-sh 258.6 1.6920 SOURCE3 2 0.0003 +oh-ss 265.6 1.6820 SOURCE3 4 0.0131 +oh-sy 290.4 1.6490 SOURCE4 33 0.0044 +o -o 384.3 1.4300 SOURCE3 2 0.0500 +o -oh 294.6 1.5170 SOURCE3 2 0.0000 +o -os 306.3 1.5040 SOURCE3 3 0.0117 +o -p2 449.7 1.5080 SOURCE3 17 0.0306 +o -p3 440.4 1.5150 SOURCE3 35 0.0297 +o -p4 456.4 1.5030 SOURCE3 42 0.0749 +o -p5 487.7 1.4810 SOURCE1 263 0.0205 +o -pe 432.6 1.5210 SOURCE3 20 0.0171 +o -pf 432.6 1.5210 SOURCE3 20 same_as_o-pe +o -px 459.2 1.5010 SOURCE3 37 0.0160 +o -py 477.5 1.4880 SOURCE3 63 0.0091 +o -s 194.8 1.8020 SOURCE3 2 0.0000 +o -s2 333.6 1.5990 SOURCE3 3 0.0707 +o -s4 448.7 1.4970 SOURCE1 90 0.0000 +o -s6 541.1 1.4360 SOURCE1 1038 0.0128 +o -sh 328.0 1.6050 SOURCE3 2 0.0000 +os-os 343.6 1.4660 SOURCE1 20 0.0067 +os-p2 371.9 1.5730 SOURCE1 16 0.0000 +os-p3 272.2 1.6860 SOURCE3 6 0.0201 +os-p4 311.6 1.6360 SOURCE3 4 0.0057 +os-p5 342.5 1.6020 SOURCE1 248 0.0400 +os-py 328.5 1.6170 SOURCE3 17 0.0139 +os-s 195.8 1.8000 SOURCE3 3 0.0052 +o -ss 398.5 1.5370 SOURCE3 3 0.0501 +os-s4 253.9 1.6990 SOURCE3 8 0.0223 +os-s6 355.0 1.5770 SOURCE1 75 0.0030 +os-sh 273.6 1.6710 SOURCE3 3 0.0106 +os-ss 250.5 1.7040 SOURCE3 9 0.0277 +os-sy 253.9 1.6990 SOURCE3 1 0.0000 +o -sx 434.2 1.5080 SOURCE3 40 0.0130 +o -sy 493.0 1.4660 SOURCE3 92 0.0114 +p2-p2 490.3 1.7860 SOURCE3 25 0.3488 +p2-p3 211.9 2.1520 SOURCE3 9 0.1777 +p2-p4 200.4 2.1790 SOUECE3 1 +p2-p5 199.9 2.1800 SOUECE3 1 +p2-pe 401.6 1.8670 SOURCE3 16 0.3571 +p2-pf 401.6 1.8670 SOURCE3 16 same_as_p2-pe +p2-s 361.6 1.7720 SOURCE3 26 0.3014 +p2-s4 139.4 2.1900 SOUECE3 1 +p2-s6 142.3 2.1800 SOUECE3 1 +p2-sh 224.0 1.9710 SOURCE3 10 0.2829 +p2-ss 226.6 1.9660 SOURCE3 10 0.2739 +p3-p3 186.5 2.2140 SOURCE1 41 0.0000 +p3-p4 185.7 2.2160 SOURCE3 3 0.0011 +p3-p5 186.9 2.2130 SOURCE3 9 0.0265 +p3-s 179.7 2.0700 SOUECE3 1 +p3-s4 173.2 2.0870 SOURCE3 8 0.2235 +p3-s6 176.9 2.0770 SOURCE3 11 0.1420 +p3-sh 157.3 2.1320 SOURCE3 3 0.0078 +p3-ss 161.0 2.1210 SOURCE3 3 0.0059 +p4-p4 273.1 2.0340 SOURCE1 1 0.0000 +p4-p5 178.0 2.2370 SOUECE3 1 +p4-s 152.7 2.1460 SOURCE3 5 0.0601 +p4-s4 123.2 2.2510 SOUECE3 1 +p4-s6 118.9 2.2690 SOUECE3 1 +p4-sh 163.1 2.1150 SOURCE3 4 0.0008 +p4-ss 167.0 2.1040 SOURCE3 4 0.0044 +p5-p5 261.4 2.0540 SOURCE1 1 0.0000 +p5-s 250.8 1.9220 SOURCE1 89 0.0140 +p5-s4 191.9 2.0400 SOUECE3 1 +p5-s6 191.9 2.0400 SOUECE3 1 +p5-sh 175.0 2.0820 SOURCE3 3 0.0035 +p5-ss 163.1 2.1149 SOURCE4 24 0.0106 +pe-pe 240.7 2.0920 SOURCE3 7 0.1369 +pe-pf 260.8 2.0550 SOURCE3 1 0.0000 +pe-px 291.4 2.0050 SOURCE3 12 0.2609 +pe-py 278.6 2.0250 SOURCE3 12 0.2617 +pe-s 374.7 1.7580 SOURCE3 31 0.3197 +pe-sx 145.9 2.1680 SOURCE3 9 0.1743 +pe-sy 133.0 2.2130 SOURCE3 6 0.0127 +pf-pf 240.7 2.0920 SOURCE3 7 same_as_pe-pe +pf-px 291.4 2.0050 SOURCE3 12 same_as_pe-px +pf-py 278.6 2.0250 SOURCE3 12 same_as_pe-py +pf-s 374.7 1.7580 SOURCE3 31 same_as_pe-s +pf-sx 145.9 2.1680 SOURCE3 9 same_as_pe-sx +pf-sy 133.0 2.2130 SOURCE3 6 same_as_pe-sy +px-py 192.3 2.1990 SOURCE3 5 0.0238 +px-sx 125.4 2.2420 SOURCE3 3 0.0119 +px-sy 123.7 2.2490 SOURCE3 3 0.0272 +py-py 197.5 2.1860 SOURCE3 8 0.0132 +py-sx 121.2 2.2590 SOURCE3 7 0.0603 +py-sy 141.7 2.1820 SOURCE3 5 0.0047 +s4-s4 151.5 2.0800 SOUECE3 1 +s4-s6 151.5 2.0800 SOUECE3 1 +s4-sh 125.7 2.1680 SOURCE3 3 0.0227 +s4-ss 126.2 2.1660 SOURCE3 5 0.0247 +s6-s6 151.5 2.0800 SOUECE3 1 +s6-sh 142.6 2.1080 SOURCE3 3 0.0144 +s6-ss 139.6 2.1180 SOURCE3 5 0.0209 +sh-sh 158.9 2.0580 SOURCE2 1 0.0000 +sh-ss 155.8 2.0670 SOURCE3 3 0.0029 +s -s 169.0 2.0300 SOURCE3 1 0.0000 +s -s2 229.2 1.8970 SOURCE1 5 0.0000 +s -s4 152.8 2.0760 SOURCE3 4 0.0345 +s -s6 166.0 2.0380 SOURCE3 3 0.0311 +s -sh 142.0 2.1100 SOURCE3 2 0.0000 +s -ss 148.5 2.0890 SOURCE3 1 0.0000 +ss-ss 161.7 2.0500 SOURCE1 225 0.0015 +sx-sx 80.9 2.3910 SOURCE3 3 0.0185 +sx-sy 105.3 2.2550 SOURCE3 5 0.0737 +sy-sy 106.4 2.2500 SOURCE3 3 0.0289 + +hw-ow-hw 42.730 104.520 AMBER 1 TIP3P_water +hw-hw-ow 0.000 127.740 AMBER 1 (found_in_crystallographic_water_with_3_bonds) +br-c1-br 57.760 180.000 Guess 0 +br-c1-c1 54.930 180.000 SOURCE3 1 0.0000 +c1-c1-c1 64.410 180.000 SOURCE3 1 0.0000 +c1-c1-c2 60.840 180.000 SOURCE3 2 0.0000 +c1-c1-c3 56.280 178.460 SOURCE4 188 0.6631 +c1-c1-ca 56.920 180.000 SOURCE3 1 +c1-c1-cl 55.270 180.000 SOURCE3 1 +c1-c1-f 61.020 180.000 SOURCE3 1 +c1-c1-ha 44.840 178.380 SOURCE3 41 2.0683 +c1-c1-hc 44.730 180.000 SOURCE3 1 +c1-c1-i 49.800 180.000 SOURCE3 1 0.0000 +c1-c1-n1 67.170 180.000 SOURCE3 1 +c1-c1-n2 65.170 180.000 SOURCE3 1 +c1-c1-n3 59.770 180.000 SOURCE3 1 +c1-c1-n4 59.090 179.560 SOURCE3 3 0.3096 +c1-c1-n 62.130 177.180 SOURCE3 1 0.0000 +c1-c1-na 61.230 176.750 SOURCE3 8 2.9328 +c1-c1-nh 61.440 179.270 SOURCE3 3 0.2357 +c1-c1-no 59.380 180.000 SOURCE3 3 0.0000 +c1-c1-o 66.790 180.000 SOURCE3 1 0.0000 +c1-c1-oh 62.700 176.650 SOURCE3 1 0.0000 +c1-c1-os 62.770 176.420 SOURCE3 2 0.0000 +c1-c1-p2 51.510 180.000 SOURCE3 1 +c1-c1-p3 52.470 169.630 SOURCE3 2 0.0000 +c1-c1-p4 50.940 180.000 SOURCE3 1 +c1-c1-p5 52.560 176.170 SOURCE3 2 0.0000 +c1-c1-s4 68.490 167.470 SOURCE3 2 0.0000 +c1-c1-s6 68.020 174.380 SOURCE3 2 0.0000 +c1-c1-s 70.430 179.970 SOURCE3 1 0.0000 +c1-c1-sh 68.520 180.000 SOURCE3 1 +c1-c1-ss 69.890 173.220 SOURCE3 2 0.0000 +c2-c1-c2 58.200 180.000 SOURCE3 1 0.0000 +c2-c1-ce 58.180 179.010 SOURCE4 6 0.4656 +c2-c1-n1 63.140 180.000 HF/6-31G* 1 +c2-c1-o 63.070 179.500 SOURCE2 1 0.0000 +c2-c1-s2 71.800 172.980 SOURCE3 1 0.0000 +c3-c1-c3 51.750 180.000 Guess 0 +c3-c1-cg 55.790 178.520 SOURCE4 39 0.5063 +c3-c1-n1 58.100 178.500 SOURCE4 77 0.5443 +ca-c1-ca 52.830 180.000 Guess 0 +c -c1-c1 56.330 180.000 SOURCE3 1 +cg-c1-ha 43.980 177.410 SOURCE3 22 2.4947 +ch-c1-ha 43.980 177.410 SOURCE3 22 same_as_cg-c1-ha +cl-c1-cl 53.920 180.000 Guess 0 +f -c1-f 58.190 180.000 Guess 0 +i -c1-i 53.410 180.000 Guess 0 +n1-c1-n1 93.200 102.010 SOURCE3 1 +n1-c1-n3 63.710 169.700 SOURCE2 1 0.0000 +n1-c1-nh 64.020 177.430 SOURCE4 7 0.7877 +n1-c1-os 64.720 178.590 SOURCE3 1 0.0000 +n1-c1-p3 53.480 171.200 SOURCE2 1 0.0000 +n1-c1-ss 70.640 178.680 SOURCE3 1 0.0000 +n2-c1-n2 65.990 180.000 Guess 0 +n2-c1-o 69.150 171.790 SOURCE3 2 0.3594 +n2-c1-s 72.750 176.010 SOURCE4 9 0.1123 +n3-c1-n3 57.360 180.000 Guess 0 +n4-c1-n4 56.350 180.000 Guess 0 +na-c1-na 58.620 180.000 Guess 0 +ne-c1-o 69.390 172.330 SOURCE3 1 0.0000 +ne-c1-s 72.880 175.810 SOURCE4 8 0.2356 +nf-c1-o 69.390 172.330 SOURCE3 1 same_as_ne-c1-o +nh-c1-nh 59.550 180.000 Guess 0 +n -c1-n 60.030 180.000 Guess 0 +no-c1-no 56.830 180.000 Guess 0 +oh-c1-oh 60.910 180.000 Guess 0 +o -c1-o 69.270 180.000 Guess 0 +os-c1-os 60.960 180.000 Guess 0 +p2-c1-p2 50.310 180.000 Guess 0 +p3-c1-p3 49.750 180.000 Guess 0 +p4-c1-p4 49.750 180.000 Guess 0 +p5-c1-p5 50.800 180.000 Guess 0 +s2-c1-s2 89.430 180.000 Guess 0 +s4-c1-s4 81.700 180.000 Guess 0 +s6-c1-s6 82.840 180.000 Guess 0 +sh-c1-sh 84.910 180.000 Guess 0 +s -c1-s 87.510 180.000 Guess 0 +ss-c1-ss 84.960 180.000 Guess 0 +br-c2-br 68.560 115.060 SOURCE3 1 0.0000 +br-c2-c2 63.970 118.960 SOURCE4 6 0.4902 +br-c2-c3 63.710 115.330 SOURCE4 6 0.5872 +br-c2-ce 63.210 121.590 SOURCE4 7 0.7078 +br-c2-h4 43.040 113.940 SOURCE4 6 0.4017 +br-c2-ha 43.180 113.280 SOURCE3 1 0.0000 +c1-c2-c1 72.260 116.770 SOURCE3 1 +c1-c2-c2 70.340 121.620 SOURCE3 1 +c1-c2-c3 64.220 124.920 SOURCE4 17 0.7576 +c1-c2-f 67.990 124.900 SOURCE2 1 0.0000 +c1-c2-ha 50.430 121.370 SOURCE3 8 0.0055 +c2-c2-c2 69.840 121.810 SOURCE3 10 0.3843 +c2-c2-c3 64.330 123.420 SOURCE3 41 2.6057 +c2-c2-ca 66.880 117.000 SOURCE3 1 +c2-c2-cc 70.220 117.210 SOURCE3 2 0.3418 +c2-c2-cd 70.220 117.210 SOURCE3 2 same_as_c2-c2-cc +c2-c2-cl 62.820 122.850 SOURCE4 23 0.6711 +c2-c2-cx 64.500 125.400 SOURCE4 12 1.8494 +c2-c2-cy 70.420 103.300 SOURCE2 1 0.0000 +c2-c2-f 68.110 122.920 SOURCE4 12 0.5301 +c2-c2-h4 49.750 122.540 SOURCE4 69 1.1900 +c2-c2-ha 50.040 120.940 SOURCE3 254 1.3150 +c2-c2-hc 50.300 119.700 SOURCE3 1 +c2-c2-hx 48.980 126.450 SOURCE3 3 0.0219 +c2-c2-i 56.280 121.030 SOURCE3 2 0.0000 +c2-c2-n1 71.690 122.980 HF/6-31G* 1 +c2-c2-n2 71.290 126.010 SOURCE3 1 0.0000 +c2-c2-n3 70.330 124.550 SOURCE3 1 +c2-c2-n4 67.180 121.520 SOURCE3 5 1.2656 +c2-c2-n 68.860 123.200 SOURCE4 15 1.8657 +c2-c2-na 69.830 121.380 SOURCE3 26 6.9463 +c2-c2-nh 69.800 124.990 SOURCE3 7 0.9929 +c2-c2-no 67.520 124.090 SOURCE4 6 1.2772 +c2-c2-o 71.920 130.890 SOURCE3 2 0.0201 +c2-c2-oh 71.640 122.070 SOURCE4 6 1.0883 +c2-c2-os 71.040 121.890 SOURCE4 33 1.3457 +c2-c2-p2 66.940 115.100 SOURCE3 1 +c2-c2-p3 59.410 124.830 SOURCE3 5 2.1222 +c2-c2-p4 61.010 119.760 SOURCE3 1 +c2-c2-p5 58.230 125.970 SOURCE3 1 +c2-c2-s4 79.550 119.840 SOURCE3 1 +c2-c2-s6 79.490 120.010 SOURCE3 1 +c2-c2-s 77.520 129.370 SOURCE3 2 0.0000 +c2-c2-sh 77.030 125.700 SOURCE3 3 1.3390 +c2-c2-ss 79.470 122.860 SOURCE4 13 1.7467 +c3-c2-c3 62.700 116.520 SOURCE3 15 3.1001 +c3-c2-cc 63.220 125.380 SOURCE4 26 1.8978 +c3-c2-cd 63.160 125.640 SOURCE3 1 same_as_c3-c2-cc +c3-c2-ce 64.190 123.020 SOURCE4 1189 1.9006 +c3-c2-cf 63.960 123.870 SOURCE4 99 1.2875 +c3-c2-h4 45.300 119.250 SOURCE4 22 2.1707 +c3-c2-ha 45.660 117.300 SOURCE3 33 1.7453 +c3-c2-hc 45.150 120.000 SOURCE3 1 +c3-c2-n2 66.470 123.520 SOURCE4 141 2.2935 +c3-c2-n 66.790 114.800 SOURCE4 12 1.8112 +c3-c2-na 64.950 122.540 SOURCE3 1 0.0000 +c3-c2-ne 66.960 122.150 SOURCE3 4 0.2197 +c3-c2-nf 66.960 122.150 SOURCE3 4 same_as_c3-c2-ne +c3-c2-nh 66.690 118.590 SOURCE3 6 2.2622 +c3-c2-o 67.880 123.180 SOURCE4 5 0.9226 +c3-c2-oh 68.500 115.040 SOURCE4 36 2.0110 +c3-c2-os 68.770 112.690 SOURCE4 50 2.4254 +c3-c2-p2 62.400 122.740 SOURCE3 2 0.0000 +c3-c2-s 79.470 115.440 SOURCE3 2 0.0115 +c3-c2-ss 77.990 119.660 SOURCE4 45 1.9732 +ca-c2-ca 63.510 117.880 SOURCE3 1 +ca-c2-hc 45.280 123.300 SOURCE3 1 +c -c2-c2 67.930 120.700 SOURCE3 1 +c -c2-c3 63.870 119.700 SOURCE3 1 +c -c2-c 66.570 118.880 SOURCE3 1 +cc-c2-h4 49.190 120.330 SOURCE4 7 0.0865 +cc-c2-ha 49.070 120.760 SOURCE3 11 1.4155 +cc-c2-nh 69.460 122.960 SOURCE4 10 0.7347 +cc-c2-o 72.800 123.590 SOURCE4 6 0.0560 +cd-c2-ha 49.070 120.760 SOURCE3 11 1.4155 +ce-c2-cl 62.430 123.900 SOURCE4 11 0.3570 +ce-c2-h4 49.380 122.290 SOURCE4 75 1.4008 +ce-c2-ha 49.570 121.190 SOURCE3 122 0.5318 +ce-c2-na 68.820 123.710 SOURCE4 6 2.0109 +ce-c2-nh 70.640 120.720 SOURCE4 93 2.2537 +ce-c2-no 68.450 119.650 SOURCE4 5 0.9817 +ce-c2-o 73.660 123.080 SOURCE4 5 0.2391 +ce-c2-oh 70.900 123.270 SOURCE4 42 1.8111 +ce-c2-os 70.470 122.520 SOURCE4 51 2.4680 +cf-c2-ha 49.570 121.190 SOURCE3 122 same_as_ce-c2-ha +c -c2-ha 47.670 121.330 SOURCE3 4 0.2462 +c -c2-hc 48.000 119.700 SOURCE3 1 +cl-c2-cl 64.100 114.270 SOURCE4 10 0.5850 +cl-c2-h4 43.820 113.770 SOURCE4 9 0.6228 +cl-c2-ha 43.940 113.200 SOURCE3 1 0.0000 +cx-c2-ha 46.610 115.890 SOURCE4 15 0.3682 +f -c2-f 70.670 109.600 SOURCE2 2 0.6000 +f -c2-ha 51.250 110.000 SOURCE2 1 0.0000 +h4-c2-n2 52.400 120.690 SOURCE4 13 1.3105 +h4-c2-n 50.480 113.570 SOURCE4 26 1.0283 +h4-c2-na 51.030 113.220 SOURCE4 9 0.6345 +h4-c2-ne 52.870 119.630 SOURCE4 10 1.6786 +h4-c2-nh 51.550 115.640 SOURCE4 31 1.0081 +h4-c2-no 49.390 113.380 SOURCE4 6 0.1240 +h4-c2-os 52.230 113.700 SOURCE3 13 2.0464 +h4-c2-ss 54.230 118.470 SOURCE3 9 2.5335 +h5-c2-n2 52.410 120.160 SOURCE4 27 1.8999 +h5-c2-na 48.230 126.390 SOURCE3 4 0.3299 +h5-c2-ne 52.760 119.620 SOURCE4 17 1.3235 +h5-c2-nh 51.850 113.930 SOURCE4 50 0.8394 +ha-c2-ha 38.020 117.650 SOURCE3 349 1.3426 +ha-c2-n1 51.830 120.760 SOURCE3 8 0.6632 +ha-c2-n2 52.390 120.540 SOURCE3 92 1.4571 +ha-c2-n3 52.440 113.540 SOURCE3 1 +ha-c2-n 50.490 113.400 SOURCE3 4 1.2182 +ha-c2-na 51.180 112.420 SOURCE3 8 0.6507 +ha-c2-ne 52.480 121.180 SOURCE3 68 0.6824 +ha-c2-nf 52.480 121.180 SOURCE3 68 same_as_ha-c2-ne +ha-c2-nh 51.290 116.680 SOURCE3 13 2.5734 +ha-c2-no 49.640 112.140 SOURCE3 2 0.0264 +ha-c2-o 55.300 117.230 SOURCE3 2 0.0201 +ha-c2-oh 52.340 116.180 SOURCE3 2 0.0000 +ha-c2-os 52.430 112.690 SOURCE3 13 2.5851 +ha-c2-p2 44.050 121.480 SOURCE3 122 0.4329 +ha-c2-p3 41.120 114.310 SOURCE3 3 0.0000 +ha-c2-p4 40.790 117.860 SOURCE3 1 +ha-c2-p5 39.360 120.100 SOURCE3 2 0.0000 +ha-c2-pe 43.490 121.460 SOURCE3 104 0.7821 +ha-c2-pf 43.490 121.460 SOURCE3 104 same_as_ha-c2-pe +ha-c2-s2 58.460 118.740 SOURCE3 2 0.0000 +ha-c2-s4 54.190 115.300 SOURCE3 2 0.0000 +ha-c2-s 54.950 115.700 SOURCE3 2 0.0000 +ha-c2-s6 53.880 116.600 SOURCE3 2 0.0000 +ha-c2-sh 54.480 111.740 SOURCE3 1 0.0000 +ha-c2-ss 54.640 116.720 SOURCE3 7 2.7543 +hc-c2-hc 37.810 118.920 SOURCE3 1 +hc-c2-n2 52.420 120.400 SOURCE3 1 +hc-c2-n 50.350 114.040 SOURCE3 1 +hc-c2-na 49.730 119.100 SOURCE3 1 +hc-c2-nh 52.030 113.360 SOURCE3 1 +hc-c2-no 49.640 112.120 SOURCE3 1 +hc-c2-oh 52.330 116.220 SOURCE3 1 +hc-c2-os 51.650 116.110 SOURCE3 1 +hc-c2-p3 40.610 117.190 SOURCE3 1 +hc-c2-p5 39.440 119.580 SOURCE3 1 +hc-c2-s4 54.000 116.120 SOURCE3 1 +hc-c2-s6 54.150 115.450 SOURCE3 1 +hc-c2-sh 53.550 115.630 SOURCE3 1 +hc-c2-ss 54.900 115.620 SOURCE3 1 +hx-c2-n4 48.420 113.030 SOURCE3 3 0.3873 +i -c2-i 60.960 117.940 SOURCE3 1 0.0000 +n1-c2-n1 73.610 124.150 HF/6-31G* 1 +n2-c2-n2 77.960 113.820 SOURCE3 1 0.0000 +n2-c2-n4 72.030 113.050 SOURCE4 6 0.3318 +n2-c2-na 71.710 123.620 SOURCE3 1 0.0000 +n2-c2-nh 72.620 124.270 SOURCE3 12 2.4114 +n2-c2-oh 74.360 122.080 SOURCE3 1 0.0000 +n2-c2-os 74.320 119.820 SOURCE4 20 1.2664 +n2-c2-ss 79.560 129.770 SOURCE3 1 0.0000 +n3-c2-n3 73.450 118.470 SOURCE3 1 +n4-c2-n4 67.720 113.930 SOURCE3 1 0.0000 +n4-c2-ss 81.510 116.260 SOURCE4 7 2.4226 +na-c2-na 73.650 109.330 SOURCE3 3 3.0187 +ne-c2-nh 73.020 123.570 SOURCE4 126 2.4468 +ne-c2-os 74.860 118.760 SOURCE4 5 0.3382 +ne-c2-ss 82.780 120.060 SOURCE4 9 1.3423 +nf-c2-nh 73.280 122.720 SOURCE3 2 same_as_ne-c2-nh +nh-c2-nh 74.460 112.720 SOURCE4 257 1.8176 +nh-c2-oh 74.050 117.160 SOURCE4 7 0.8698 +nh-c2-os 74.320 114.290 SOURCE4 18 1.0900 +nh-c2-ss 85.090 111.550 SOURCE4 37 1.1778 +n -c2-n2 70.560 125.950 SOURCE3 2 5.0202 +n -c2-n 71.550 113.230 SOURCE3 1 0.0000 +n -c2-na 74.570 105.420 SOURCE3 1 0.0000 +n -c2-ne 70.890 125.380 SOURCE4 10 1.6819 +n -c2-nh 74.200 109.140 SOURCE4 22 1.5634 +no-c2-no 69.430 113.900 SOURCE3 1 0.0000 +n -c2-ss 84.580 111.060 SOURCE4 9 0.5522 +oh-c2-oh 76.030 114.330 SOURCE3 1 0.0000 +o -c2-o 80.230 121.690 SOURCE3 1 +o -c2-oh 76.690 121.230 SOURCE4 6 0.0958 +o -c2-s 81.200 127.680 SOURCE3 2 0.0547 +os-c2-os 74.210 115.800 SOURCE3 1 0.0000 +p2-c2-p2 62.800 129.800 SOURCE3 1 +p3-c2-p3 60.610 115.540 SOURCE3 1 0.0000 +p5-c2-p5 58.010 121.850 SOURCE3 1 +s4-c2-s4 99.130 120.320 SOURCE3 1 +s4-c2-s6 99.290 119.950 SOURCE3 1 +s6-c2-s6 99.280 119.970 SOURCE3 1 +sh-c2-sh 102.460 110.480 SOURCE3 1 0.0000 +sh-c2-ss 100.350 117.820 SOURCE3 1 +s -c2-s 100.060 121.670 SOURCE3 1 +ss-c2-ss 100.540 120.240 SOURCE3 1 0.0000 +br-c3-br 67.460 109.030 SOURCE4 6 0.5435 +br-c3-c1 62.770 111.800 SOURCE2 3 0.2160 +br-c3-c3 63.030 109.250 SOURCE3 10 0.5685 +br-c3-c 62.920 110.370 SOURCE4 13 2.4747 +br-c3-h1 43.120 103.040 SOURCE3 5 0.3092 +br-c3-h2 42.340 107.100 SOURCE4 7 0.2378 +br-c3-hc 42.400 106.500 SOURCE3 1 +c1-c3-c1 66.500 109.000 SOURCE2 1 0.0000 +c1-c3-c2 65.000 111.110 SOURCE4 12 0.7366 +c1-c3-c3 64.290 111.420 SOURCE4 197 1.2106 +c1-c3-ca 64.930 110.950 SOURCE4 28 1.1203 +c1-c3-cc 64.290 114.290 SOURCE4 8 0.1535 +c1-c3-cd 64.360 114.060 SOURCE4 5 0.0462 +c1-c3-cl 62.890 110.630 SOURCE2 3 1.2257 +c1-c3-h1 48.350 109.290 SOURCE4 133 0.5701 +c1-c3-hc 48.250 109.750 SOURCE3 12 0.8436 +c1-c3-hx 47.760 112.050 SOURCE4 17 0.2587 +c1-c3-n3 67.030 112.590 SOURCE4 28 0.9555 +c1-c3-n4 66.530 112.040 SOURCE4 11 0.5701 +c1-c3-n 67.410 112.080 SOURCE4 18 0.9568 +c1-c3-nh 67.250 112.790 SOURCE4 8 0.9453 +c1-c3-oh 69.490 109.140 SOURCE4 39 0.6500 +c1-c3-os 69.270 108.880 SOURCE4 31 0.9597 +c2-c3-c2 63.930 112.080 SOURCE4 153 0.7742 +c2-c3-c3 63.530 111.440 SOURCE4 2891 1.7167 +c2-c3-ca 63.710 112.450 SOURCE4 141 1.6755 +c2-c3-cc 64.000 112.490 SOURCE4 15 1.7250 +c2-c3-cd 64.460 110.890 SOURCE4 17 2.1339 +c2-c3-ce 64.080 111.750 SOURCE4 28 1.5646 +c2-c3-cf 63.960 112.190 SOURCE4 10 2.4554 +c2-c3-cl 62.050 112.070 SOURCE4 6 0.9936 +c2-c3-cx 63.650 112.620 SOURCE4 17 1.3287 +c2-c3-cy 66.760 101.330 SOURCE4 58 0.9262 +c2-c3-f 66.520 110.960 SOURCE4 25 0.2829 +c2-c3-h1 47.030 110.460 SOURCE3 17 1.1525 +c2-c3-h2 46.840 111.190 SOURCE4 17 0.8311 +c2-c3-hc 47.030 110.490 SOURCE3 159 0.7479 +c2-c3-hx 46.830 111.450 SOURCE4 20 0.9004 +c2-c3-n2 67.090 108.990 SOURCE4 10 1.2025 +c2-c3-n3 66.470 111.520 SOURCE4 158 1.4012 +c2-c3-n 66.730 111.380 SOURCE4 67 1.7559 +c2-c3-na 66.240 113.300 SOURCE4 27 1.2945 +c2-c3-nh 67.100 110.270 SOURCE4 56 1.8018 +c2-c3-oh 68.180 110.210 SOURCE4 220 1.4197 +c2-c3-os 68.450 108.480 SOURCE4 204 1.6082 +c2-c3-s4 79.190 109.730 SOURCE4 6 0.1722 +c2-c3-ss 80.520 104.970 SOURCE3 2 2.2248 +c3-c3-c3 63.210 110.630 SOURCE3 507 2.7845 +c3-c3-ca 63.250 112.090 SOURCE4 3859 1.5523 +c3-c3-cc 63.570 111.920 SOURCE4 695 1.6368 +c3-c3-cd 64.690 108.100 SOURCE3 5 same_as_c3-c3-cc +c3-c3-ce 63.650 111.220 SOURCE4 395 1.7751 +c3-c3-cf 63.900 110.370 SOURCE4 95 1.5467 +c3-c3-cl 62.200 110.330 SOURCE3 20 1.1495 +c3-c3-cx 63.300 111.820 SOURCE4 179 2.4814 +c3-c3-cy 63.630 109.620 SOURCE3 5 2.0747 +c3-c3-f 66.220 109.410 SOURCE3 18 1.1878 +c3-c3-h1 46.360 110.070 SOURCE3 457 1.1542 +c3-c3-h2 46.020 111.590 SOURCE3 8 1.1217 +c3-c3-hc 46.370 110.050 SOURCE3 2092 0.6991 +c3-c3-hx 46.020 111.740 SOURCE3 15 1.2365 +c3-c3-i 58.480 110.960 SOURCE3 2 0.0000 +c3-c3-n1 66.640 108.860 SOURCE4 9 0.8093 +c3-c3-n2 66.400 109.160 SOURCE3 8 1.4079 +c3-c3-n3 66.180 110.380 SOURCE3 69 2.9054 +c3-c3-n4 64.450 114.320 SOURCE4 567 2.4412 +c3-c3-n 65.850 112.130 SOURCE3 31 2.0700 +c3-c3-na 65.730 112.810 SOURCE4 595 1.5050 +c3-c3-nh 66.390 110.450 SOURCE4 1514 1.3881 +c3-c3-no 65.210 109.270 SOURCE4 25 1.1817 +c3-c3-o 68.590 112.970 SOURCE4 14 1.0277 +c3-c3-oh 67.720 109.430 SOURCE3 48 1.5023 +c3-c3-os 67.780 108.420 SOURCE3 122 1.6759 +c3-c3-p3 60.410 113.190 SOURCE4 15 0.2974 +c3-c3-p5 61.390 112.320 SOURCE4 106 1.1753 +c3-c3-s4 78.670 110.070 SOURCE4 38 0.8510 +c3-c3-s6 79.700 110.000 SOURCE4 152 1.4278 +c3-c3-sh 77.180 113.020 SOURCE4 80 1.3442 +c3-c3-ss 77.330 112.690 SOURCE3 24 2.1842 +c3-c3-sy 79.490 109.910 SOURCE4 22 0.9248 +ca-c3-ca 63.660 112.260 SOURCE4 385 1.7047 +ca-c3-cc 63.760 112.940 SOURCE4 61 1.2579 +ca-c3-cd 65.180 108.080 SOURCE3 8 same_as_ca-c3-cc +ca-c3-ce 63.810 112.330 SOURCE4 51 1.1929 +ca-c3-cl 62.200 111.310 SOURCE4 16 0.8077 +ca-c3-cx 63.690 112.100 SOURCE4 5 2.1117 +ca-c3-f 66.140 111.760 SOURCE4 449 0.3492 +ca-c3-h1 46.780 110.950 SOURCE3 12 1.1170 +ca-c3-h2 47.030 109.660 SOURCE4 29 1.2184 +ca-c3-hc 46.960 110.150 SOURCE3 47 1.2602 +ca-c3-hx 46.690 111.440 SOURCE4 33 0.4691 +ca-c3-n2 65.920 112.490 SOURCE4 22 1.1043 +ca-c3-n3 66.180 112.130 SOURCE4 387 1.2309 +ca-c3-n4 64.870 114.540 SOURCE4 22 2.3986 +ca-c3-n 66.290 112.430 SOURCE4 201 1.5133 +ca-c3-na 66.270 112.810 SOURCE4 104 1.5807 +ca-c3-nc 68.200 106.510 SOURCE3 1 0.0000 +ca-c3-nd 68.200 106.510 SOURCE3 1 same_as_ca-c3-nc +ca-c3-nh 66.640 111.410 SOURCE4 147 1.0074 +ca-c3-oh 67.940 110.550 SOURCE4 348 1.2310 +ca-c3-os 68.190 108.890 SOURCE4 411 1.0102 +ca-c3-p5 61.350 113.410 SOURCE4 19 1.4444 +ca-c3-s6 79.570 111.360 SOURCE4 15 1.4775 +ca-c3-ss 78.350 110.660 SOURCE4 78 1.4797 +ca-c3-sx 78.680 110.800 SOURCE4 16 0.5396 +c -c3-c1 64.560 112.640 SOURCE4 11 1.0678 +c -c3-c2 64.140 111.320 SOURCE4 92 1.8522 +c -c3-c3 63.790 110.530 SOURCE3 62 1.9636 +c -c3-c 64.060 111.610 SOURCE4 151 2.1872 +c -c3-ca 64.130 110.990 SOURCE4 481 1.7257 +c -c3-cc 63.940 112.690 SOURCE4 61 1.4162 +cc-c3-cc 63.640 114.440 SOURCE4 9 0.7894 +cc-c3-cd 67.300 102.350 SOURCE3 1 0.0000 +cc-c3-cx 63.850 112.550 SOURCE4 5 1.4317 +c -c3-cd 63.810 113.170 SOURCE4 43 1.3583 +c -c3-ce 64.020 111.980 SOURCE4 16 2.1388 +cc-c3-f 66.730 111.130 SOURCE4 60 0.4791 +cc-c3-h1 47.030 111.620 SOURCE3 20 1.0215 +cc-c3-hc 47.200 110.860 SOURCE3 85 1.0276 +cc-c3-hx 47.170 111.020 SOURCE4 9 0.7503 +c -c3-cl 62.300 111.160 SOURCE4 41 1.2257 +cc-c3-n2 66.850 110.470 SOURCE4 11 0.5153 +cc-c3-n3 66.670 111.570 SOURCE4 66 1.2287 +cc-c3-n4 64.880 115.580 SOURCE4 6 1.1723 +cc-c3-n 66.740 112.050 SOURCE4 23 1.5593 +cc-c3-na 66.430 113.390 SOURCE4 8 0.8010 +cc-c3-nc 68.370 107.040 SOURCE3 2 0.0000 +cc-c3-nh 66.500 113.020 SOURCE4 14 1.6083 +cc-c3-oh 68.010 111.510 SOURCE4 61 1.4663 +cc-c3-os 68.570 108.820 SOURCE4 84 1.2451 +cc-c3-p5 60.750 116.230 SOURCE4 6 0.7766 +cc-c3-sh 77.340 114.020 SOURCE3 1 same_as_cd-c3-sh +cc-c3-ss 78.390 111.090 SOURCE4 35 0.8623 +c -c3-cx 64.080 111.090 SOURCE4 9 1.2357 +cd-c3-cd 65.520 107.990 SOURCE3 10 5.1937 +cd-c3-f 66.530 111.800 SOURCE4 9 0.4528 +cd-c3-h1 47.030 111.620 SOURCE3 20 1.0215 +cd-c3-hc 47.200 110.860 SOURCE3 85 1.0276 +cd-c3-n3 66.960 110.590 SOURCE4 45 1.4707 +cd-c3-n 67.110 110.830 SOURCE4 9 1.3462 +cd-c3-nd 68.370 107.040 SOURCE3 2 same_as_cc-c3-nc +cd-c3-nh 67.060 111.110 SOURCE4 7 2.0959 +cd-c3-oh 68.280 110.640 SOURCE4 55 1.5008 +cd-c3-os 67.810 111.280 SOURCE3 7 same_as_cc-c3-os +cd-c3-sh 77.340 114.020 SOURCE3 1 0.0000 +cd-c3-ss 78.450 110.910 SOURCE4 8 0.8705 +ce-c3-ce 64.240 111.440 SOURCE4 18 0.3695 +ce-c3-cy 66.340 102.820 SOURCE4 6 0.1191 +ce-c3-h1 47.280 109.650 SOURCE4 98 0.9337 +ce-c3-hc 47.000 110.980 SOURCE3 27 0.1559 +ce-c3-n3 66.430 111.900 SOURCE4 20 0.5035 +ce-c3-n 67.090 110.410 SOURCE4 6 1.1405 +ce-c3-oh 68.000 111.050 SOURCE4 17 1.5159 +ce-c3-os 68.640 108.100 SOURCE4 16 1.9583 +ce-c3-ss 78.300 111.100 SOURCE4 7 2.0156 +c -c3-f 66.820 109.980 SOURCE4 38 0.9895 +cf-c3-cy 66.330 102.850 SOURCE4 49 0.2818 +cf-c3-h1 47.350 109.340 SOURCE4 21 0.7788 +cf-c3-hc 47.000 110.980 SOURCE3 27 same_as_ce-c3-hc +cf-c3-n3 66.510 111.640 SOURCE4 8 1.1575 +c -c3-h1 47.630 107.660 SOURCE3 66 1.4015 +c -c3-h2 47.160 109.690 SOURCE4 38 1.0614 +c -c3-hc 47.200 109.680 SOURCE3 614 0.6426 +c -c3-hx 47.230 109.540 SOURCE4 47 0.6627 +cl-c3-cl 62.700 111.030 SOURCE2 6 1.1324 +cl-c3-f 63.600 109.020 SOURCE4 15 0.3609 +cl-c3-h1 43.710 105.930 SOURCE3 19 1.1883 +cl-c3-h2 43.490 107.140 SOURCE4 50 0.5973 +cl-c3-hc 43.360 107.650 SOURCE2 2 2.2500 +cl-c3-os 64.920 111.400 SOURCE4 8 0.8275 +cl-c3-ss 78.390 112.940 SOURCE4 10 1.4625 +c -c3-n2 66.920 109.550 SOURCE4 55 1.4579 +c -c3-n3 66.590 111.140 SOURCE4 629 1.6673 +c -c3-n4 65.070 114.210 SOURCE4 27 1.5388 +c -c3-n 66.670 111.560 SOURCE3 28 1.7981 +c -c3-na 66.810 111.370 SOURCE4 31 1.6229 +c -c3-nh 67.360 109.430 SOURCE4 42 1.7022 +c -c3-oh 68.650 108.700 SOURCE4 299 1.3415 +c -c3-os 68.030 109.820 SOURCE3 10 2.0612 +c -c3-p5 62.230 110.410 SOURCE4 15 2.2683 +c -c3-s6 80.060 110.220 SOURCE4 5 2.0076 +c -c3-sh 79.050 108.820 SOURCE4 12 0.8354 +c -c3-ss 78.090 111.580 SOURCE3 5 1.9506 +cx-c3-cx 63.530 112.580 SOURCE4 7 1.2211 +cx-c3-h1 47.040 109.640 SOURCE4 175 0.8822 +cx-c3-hc 46.920 110.200 SOURCE4 356 0.8798 +cx-c3-hx 46.380 112.810 SOURCE4 12 0.0977 +cx-c3-n3 65.830 113.220 SOURCE4 33 1.3978 +cx-c3-n4 68.880 101.510 SOURCE4 12 0.0760 +cx-c3-n 66.220 112.590 SOURCE4 22 0.8034 +cx-c3-oh 68.100 109.970 SOURCE4 25 1.3176 +cx-c3-os 68.400 108.160 SOURCE4 26 1.0162 +cy-c3-h1 47.000 107.880 SOURCE4 162 0.9624 +cy-c3-hc 46.510 110.170 SOURCE3 16 0.5693 +cy-c3-n3 65.630 112.720 SOURCE4 7 1.0639 +cy-c3-oh 67.220 111.560 SOURCE4 138 0.5051 +cy-c3-os 68.450 106.790 SOURCE4 5 1.0955 +f -c3-f 71.260 107.160 SOURCE2 10 1.1324 +f -c3-h1 51.570 107.850 SOURCE3 14 0.9537 +f -c3-h2 51.360 108.410 SOURCE3 6 0.5081 +f -c3-h3 51.050 110.010 SOURCE4 19 0.6811 +f -c3-hc 51.330 108.920 SOURCE2 5 3.0534 +f -c3-n2 69.230 110.400 SOURCE2 3 2.6470 +f -c3-os 70.660 110.610 SOURCE4 45 1.1755 +f -c3-p5 63.700 107.250 SOURCE4 11 1.1735 +f -c3-s6 81.220 109.670 SOURCE4 24 0.4116 +f -c3-ss 78.640 111.890 SOURCE4 11 0.9479 +h1-c3-h1 39.180 109.550 SOURCE3 1888 1.1205 +h1-c3-n1 49.990 107.310 HF/6-31G* 1 +h1-c3-n2 49.260 109.610 SOURCE3 63 1.0452 +h1-c3-n3 49.390 109.920 SOURCE3 313 1.1810 +h1-c3-n 49.820 109.320 SOURCE3 91 1.0325 +h1-c3-na 49.900 109.450 SOURCE3 53 0.9555 +h1-c3-nc 50.110 108.570 SOURCE3 6 0.0764 +h1-c3-nd 50.110 108.570 SOURCE3 6 same_as_h1-c3-nc +h1-c3-nh 49.730 109.960 SOURCE3 70 0.7000 +h1-c3-no 48.660 105.150 SOURCE4 16 0.4950 +h1-c3-o 52.530 117.190 SOURCE3 6 0.0003 +h1-c3-oh 50.970 109.880 SOURCE3 63 1.3172 +h1-c3-os 50.840 108.820 SOURCE3 541 0.8042 +h1-c3-p5 42.870 107.990 SOURCE4 72 1.1862 +h1-c3-s4 54.280 108.660 SOURCE3 201 0.3834 +h1-c3-s 52.120 112.600 SOURCE3 6 0.0026 +h1-c3-s6 55.510 108.110 SOURCE3 160 0.5518 +h1-c3-sh 53.660 109.210 SOURCE3 22 1.2028 +h1-c3-ss 53.660 109.340 SOURCE3 356 0.6573 +h1-c3-sx 54.210 108.690 SOURCE3 90 0.2749 +h1-c3-sy 55.250 108.090 SOURCE3 93 0.2556 +h2-c3-h2 39.000 109.190 SOURCE3 29 3.1352 +h2-c3-i 38.690 104.990 SOURCE3 2 0.0000 +h2-c3-n2 49.080 110.220 SOURCE3 6 0.2133 +h2-c3-n3 49.370 109.800 SOURCE4 189 1.2893 +h2-c3-n 50.220 107.380 SOURCE4 258 1.3140 +h2-c3-na 50.270 107.660 SOURCE3 6 1.4096 +h2-c3-nc 49.850 109.470 SOURCE3 10 0.3133 +h2-c3-nd 49.850 109.470 SOURCE3 10 same_as_h2-c3-nc +h2-c3-nh 49.600 110.330 SOURCE4 102 1.0596 +h2-c3-no 47.830 108.690 SOURCE3 4 0.0000 +h2-c3-o 54.380 108.970 SOURCE3 4 0.0000 +h2-c3-oh 51.290 108.300 SOURCE3 6 0.5715 +h2-c3-os 50.840 108.580 SOURCE3 44 1.2773 +h2-c3-s4 54.330 108.580 SOURCE3 8 0.2408 +h2-c3-s 53.560 106.750 SOURCE3 4 0.0000 +h2-c3-s6 55.940 106.540 SOURCE4 27 0.9934 +h2-c3-sh 54.020 107.870 SOURCE3 6 0.4376 +h2-c3-ss 53.590 109.750 SOURCE3 10 0.3442 +h3-c3-n3 49.730 108.390 SOURCE4 12 1.7932 +h3-c3-nc 49.910 109.370 SOURCE3 1 0.0000 +h3-c3-nd 49.910 109.370 SOURCE3 1 same_as_h3-c3-nc +h3-c3-nh 49.530 110.780 SOURCE4 5 1.5993 +h3-c3-os 50.090 112.030 SOURCE4 17 1.0957 +h3-c3-ss 53.680 109.270 SOURCE4 8 0.8367 +hc-c3-hc 39.430 108.350 SOURCE3 2380 0.9006 +hc-c3-i 38.620 104.990 SOURCE3 1 +hc-c3-n2 49.290 109.500 SOURCE3 1 +hc-c3-n3 49.420 109.800 SOURCE2 5 2.0070 +hc-c3-n4 49.010 107.900 SOURCE3 1 +hc-c3-n 49.780 109.500 SOURCE3 1 +hc-c3-na 49.900 109.500 SOURCE3 1 +hc-c3-nh 49.380 111.540 SOURCE3 1 +hc-c3-no 48.190 107.200 SOURCE2 1 0.0000 +hc-c3-oh 51.070 109.500 SOURCE3 1 +hc-c3-os 50.870 108.700 SOURCE2 13 2.3739 +hc-c3-p2 41.380 110.180 SOURCE3 25 0.4057 +hc-c3-p3 41.660 110.140 SOURCE3 325 0.5126 +hc-c3-p4 42.040 109.590 SOURCE3 87 0.3196 +hc-c3-p5 42.540 109.640 SOURCE3 69 0.8112 +hc-c3-px 42.240 109.740 SOURCE3 84 0.3474 +hc-c3-py 42.560 109.540 SOURCE3 39 0.1999 +hc-c3-s4 54.570 107.500 SOURCE2 1 0.0000 +hc-c3-s6 55.480 108.200 SOURCE3 1 +hc-c3-sh 53.990 107.870 SOURCE2 3 2.0981 +hc-c3-ss 53.800 108.760 SOURCE2 3 1.6891 +hx-c3-hx 39.040 110.740 SOURCE3 137 0.5531 +hx-c3-n4 49.020 107.910 SOURCE3 148 0.5899 +i -c3-i 61.980 113.120 SOURCE3 1 0.0000 +n1-c3-n1 71.090 105.070 HF/6-31G* 1 +n2-c3-n2 69.890 107.700 SOURCE3 1 0.0000 +n2-c3-nh 69.260 111.060 SOURCE4 5 0.7868 +n2-c3-oh 70.150 111.820 SOURCE4 10 0.3451 +n2-c3-os 70.040 111.230 SOURCE4 6 1.0463 +n3-c3-n3 69.610 109.590 SOURCE4 27 1.8125 +n3-c3-nc 68.790 113.290 SOURCE3 1 0.0000 +n3-c3-nd 68.790 113.290 SOURCE3 1 same_as_n3-c3-nc +n3-c3-nh 69.740 110.080 SOURCE4 21 1.0686 +n3-c3-oh 70.710 110.630 SOURCE4 20 1.0177 +n3-c3-os 71.150 108.330 SOURCE4 17 1.9545 +n3-c3-p5 64.440 109.510 SOURCE4 10 1.5002 +n3-c3-ss 81.950 107.730 SOURCE4 18 1.7621 +n4-c3-n4 67.130 113.320 SOURCE3 1 0.0000 +na-c3-na 69.060 113.490 SOURCE3 1 0.0000 +na-c3-os 71.270 109.060 SOURCE4 170 0.5450 +nc-c3-nc 69.960 110.610 SOURCE3 1 0.0000 +nc-c3-nh 69.340 112.430 SOURCE3 1 0.0000 +nc-c3-os 69.280 115.410 SOURCE3 3 1.0288 +nd-c3-nd 69.960 110.610 SOURCE3 1 same_as_nc-c3-nc +nd-c3-nh 69.340 112.430 SOURCE3 1 same_as_nc-c3-nh +nd-c3-os 69.280 115.410 SOURCE3 3 same_as_nc-c3-os +nh-c3-nh 71.410 105.870 SOURCE3 1 0.0000 +nh-c3-oh 70.470 112.360 SOURCE4 12 0.7775 +nh-c3-os 71.260 108.930 SOURCE4 17 1.3775 +nh-c3-p5 63.700 112.500 SOURCE4 5 1.7371 +nh-c3-ss 81.670 108.880 SOURCE4 8 2.1521 +n -c3-n2 68.820 112.340 SOURCE4 5 1.1443 +n -c3-n3 69.390 111.030 SOURCE4 15 1.8216 +n -c3-n 68.780 113.810 SOURCE3 1 0.0000 +n -c3-nh 70.540 108.340 SOURCE4 11 2.1727 +n -c3-oh 70.360 112.540 SOURCE4 31 1.1295 +no-c3-no 68.370 104.470 SOURCE4 5 0.9726 +n -c3-os 71.140 109.160 SOURCE4 153 0.8778 +n -c3-p5 64.380 110.050 SOURCE4 5 1.2965 +oh-c3-oh 72.710 109.230 SOURCE4 8 1.4978 +oh-c3-os 72.380 109.210 SOURCE4 85 1.1964 +oh-c3-p5 65.440 108.860 SOURCE4 33 1.2025 +oh-c3-sh 80.110 115.460 SOURCE3 1 0.0000 +o -c3-o 74.430 122.300 SOURCE3 1 0.0000 +os-c3-os 71.720 110.240 SOURCE3 17 2.1340 +os-c3-p5 65.470 108.360 SOURCE4 22 2.1937 +os-c3-ss 82.720 107.980 SOURCE4 20 1.7464 +p2-c3-p2 61.280 110.480 SOURCE3 1 0.0000 +p3-c3-p3 61.730 110.160 SOURCE3 1 0.0000 +p5-c3-p5 62.800 110.130 SOURCE4 33 2.4116 +p5-c3-ss 78.880 111.300 SOURCE4 5 2.0560 +s4-c3-s4 99.950 112.290 SOURCE3 2 1.2724 +s4-c3-s6 100.300 113.520 SOURCE3 1 +s6-c3-s6 102.050 111.750 SOURCE3 1 0.0000 +sh-c3-sh 97.420 116.260 SOURCE3 1 0.0000 +sh-c3-ss 99.850 110.730 SOURCE3 1 +s -c3-s 93.400 123.350 SOURCE3 1 0.0000 +ss-c3-ss 99.950 110.570 SOURCE4 15 1.4311 +br-ca-br 67.310 117.600 SOURCE3 1 +br-ca-ca 63.480 118.130 SOURCE3 8 0.6041 +c1-ca-c1 64.700 120.000 SOURCE3 1 +c1-ca-ca 65.860 120.000 SOURCE3 1 +c2-ca-c2 62.950 120.000 SOURCE3 1 +c2-ca-ca 64.690 120.600 SOURCE3 1 +c3-ca-c2 62.240 120.000 SOURCE3 1 +c3-ca-c3 62.410 116.800 SOURCE3 1 +c3-ca-ca 63.840 120.630 SOURCE3 60 0.7175 +c3-ca-cp 63.700 120.630 SOURCE3 60 0.7175 +c3-ca-cq 63.590 120.630 SOURCE3 60 0.7175 +c3-ca-na 66.590 118.780 SOURCE4 59 1.1184 +c3-ca-nb 67.330 116.660 SOURCE4 408 0.9380 +ca-ca-ca 67.180 119.970 SOURCE3 1969 0.3480 +ca-ca-cc 65.990 120.100 SOURCE3 103 0.3451 +ca-ca-cd 65.990 120.100 SOURCE3 103 0.3451 +ca-ca-ce 64.880 120.660 SOURCE3 14 0.1564 +ca-ca-cf 64.880 120.660 SOURCE3 14 same_as_ca-ca-ce +ca-ca-cg 65.900 120.050 SOURCE3 6 0.2397 +ca-ca-ch 65.900 120.050 SOURCE3 6 same_as_ca-ca-cg +ca-ca-cl 62.920 119.400 SOURCE4 2459 0.5283 +ca-ca-cp 67.240 119.070 SOURCE3 14 2.3077 +ca-ca-cq 67.090 119.070 SOURCE3 14 2.3077 +ca-ca-cx 64.480 120.830 SOURCE4 71 1.3062 +ca-ca-cy 63.770 120.860 SOURCE4 17 2.0287 +ca-ca-f 67.510 118.950 SOURCE4 967 0.3369 +ca-ca-h4 48.240 121.090 SOURCE3 57 1.4696 +ca-ca-ha 48.460 120.010 SOURCE3 2980 0.2511 +ca-ca-i 58.590 118.470 SOURCE3 10 0.6181 +ca-ca-n1 68.920 118.500 HF/6-31G* 1 +ca-ca-n2 70.950 119.570 SOURCE3 1 +ca-ca-n4 67.280 118.410 SOURCE3 6 0.1691 +ca-ca-n 67.970 119.890 SOURCE3 18 0.2095 +ca-ca-na 70.210 118.340 SOURCE3 54 3.6168 +ca-ca-nb 69.160 122.630 SOURCE3 83 1.1249 +ca-ca-nc 70.140 119.720 SOURCE3 22 3.3994 +ca-ca-nd 70.140 119.720 SOURCE3 22 3.3994 +ca-ca-ne 67.740 119.880 SOURCE3 24 0.3637 +ca-ca-nf 67.740 119.880 SOURCE3 24 0.3637 +ca-ca-nh 69.340 120.130 SOURCE3 193 0.6341 +ca-ca-no 66.880 119.540 SOURCE3 10 1.3187 +ca-ca-o 71.850 123.290 SOURCE4 11 1.2526 +ca-ca-oh 69.850 119.940 SOURCE3 14 0.1627 +ca-ca-os 69.790 119.200 SOURCE3 52 0.5240 +ca-ca-p2 61.520 114.360 SOURCE3 1 +ca-ca-p3 60.320 120.730 SOURCE3 6 0.1273 +ca-ca-p4 60.930 120.300 SOURCE3 1 +ca-ca-p5 61.240 120.280 SOURCE4 5 0.0177 +ca-ca-pe 60.250 120.450 SOURCE3 20 0.2719 +ca-ca-pf 60.250 120.450 SOURCE3 20 0.2719 +ca-ca-px 60.340 120.530 SOURCE3 10 0.4509 +ca-ca-py 61.180 119.980 SOURCE3 6 0.0670 +ca-ca-s4 78.120 119.150 SOURCE3 1 +ca-ca-s6 78.690 120.540 SOURCE4 36 1.2154 +ca-ca-s 78.750 122.550 SOURCE3 4 0.0000 +ca-ca-sh 77.610 121.780 SOURCE4 17 1.2849 +ca-ca-ss 78.500 119.930 SOURCE3 16 0.3901 +ca-ca-sx 76.800 119.180 SOURCE3 6 0.0434 +ca-ca-sy 78.020 119.890 SOURCE3 24 1.8813 +c -ca-c3 62.610 118.060 SOURCE3 1 +c -ca-c 62.650 120.000 SOURCE3 1 +c -ca-ca 64.640 120.140 SOURCE3 40 0.4788 +cc-ca-cp 64.690 124.300 SOURCE4 10 0.6423 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SOURCE3 2 0.0000 +f -ca-f 68.050 117.500 SOURCE3 1 +f -ca-nb 71.690 114.580 SOURCE4 19 0.2987 +h4-ca-n 49.480 116.020 SOURCE3 1 +h4-ca-na 51.880 114.650 SOURCE3 5 1.5484 +h4-ca-nb 51.820 115.940 SOURCE3 52 0.7370 +h4-ca-nc 51.460 118.360 SOURCE3 1 +h4-ca-nd 51.460 118.360 SOURCE3 1 same_as_h4-ca-nc +h4-ca-os 52.300 111.150 SOURCE3 1 +h4-ca-ss 53.660 116.190 SOURCE3 1 +h5-ca-nb 51.760 116.350 SOURCE3 30 0.5545 +h5-ca-nc 50.700 122.110 SOURCE3 1 +h5-ca-nd 50.700 122.110 SOURCE3 1 same_as_h5-ca-nc +ha-ca-n2 52.970 116.000 SOURCE2 1 0.0000 +ha-ca-p2 39.570 122.560 SOURCE3 1 +i -ca-i 62.290 119.280 SOURCE3 1 +n1-ca-n1 70.730 117.030 HF/6-31G* 1 +n2-ca-n2 75.050 120.000 SOURCE3 1 +n2-ca-na 73.800 119.600 SOURCE3 1 +n4-ca-n4 67.650 116.820 SOURCE3 1 +na-ca-na 76.480 107.650 SOURCE4 5 0.8751 +na-ca-nb 70.600 127.070 SOURCE4 237 1.9392 +na-ca-nh 72.480 118.620 SOURCE4 29 0.9759 +nb-ca-nb 70.780 127.190 SOURCE4 585 1.1793 +nb-ca-nc 70.900 127.320 SOURCE4 8 0.8052 +nb-ca-nd 71.250 126.080 SOURCE4 14 0.9814 +nb-ca-nh 73.200 116.950 SOURCE4 765 0.8040 +nb-ca-oh 73.570 117.300 SOURCE4 64 0.9290 +nb-ca-os 72.540 119.660 SOURCE4 76 0.6493 +nb-ca-sh 81.390 117.590 SOURCE4 15 1.4616 +nb-ca-ss 81.120 119.300 SOURCE4 41 1.3420 +nc-ca-nc 70.670 128.740 SOURCE3 1 +nc-ca-nh 72.770 118.860 SOURCE3 1 +nd-ca-nd 70.670 128.740 SOURCE3 1 same_as_nc-ca-nc +nd-ca-nh 72.770 118.860 SOURCE3 1 same_as_nc-ca-nh +nh-ca-nh 71.400 120.980 SOURCE3 1 +n -ca-nc 69.660 123.860 SOURCE3 1 +n -ca-nd 69.660 123.860 SOURCE3 1 same_as_n-ca-nc +n -ca-nh 71.290 116.160 SOURCE3 1 +no-ca-no 67.420 117.140 SOURCE3 1 +oh-ca-oh 72.630 120.000 SOURCE3 1 +o -ca-o 78.210 126.820 SOURCE3 1 +os-ca-os 74.010 113.730 SOURCE3 1 +p2-ca-p2 58.980 121.200 SOURCE3 1 +p3-ca-p3 59.440 121.460 SOURCE3 1 +p5-ca-p5 60.760 120.000 SOURCE3 1 +s4-ca-s4 104.060 105.810 SOURCE3 1 +s6-ca-s6 105.770 105.810 SOURCE3 1 +sh-ca-sh 98.150 120.240 SOURCE3 1 +s -ca-s 98.380 125.140 SOURCE3 1 +ss-ca-ss 100.760 115.150 SOURCE3 1 +br-c -br 66.910 113.100 SOURCE3 1 +br-c -c3 63.340 110.740 SOURCE3 1 0.0000 +br-c -o 63.190 121.460 SOURCE3 5 1.6264 +c1-c -c1 65.090 115.320 SOURCE3 1 +c1-c -o 69.920 122.340 SOURCE3 1 +c2-c -c2 67.170 116.780 SOURCE3 1 +c2-c -ha 48.650 115.950 SOURCE3 1 +c2-c -o 72.770 119.120 SOURCE3 2 0.0000 +c2-c -s 81.850 119.160 SOURCE3 2 0.0000 +c3-c -c3 62.820 116.050 SOURCE3 11 1.0986 +c3-c -ca 62.590 118.540 SOURCE4 240 1.3614 +c3-c -cc 63.240 118.000 SOURCE4 21 0.9834 +c3-c -cd 63.500 117.020 SOURCE4 25 1.4755 +c3-c -ce 63.470 116.250 SOURCE4 188 1.1613 +c3-c -cf 63.300 116.860 SOURCE4 45 1.5859 +c3-c -cg 64.260 115.000 SOURCE2 1 0.0000 +c3-c -ch 64.260 115.000 SOURCE2 1 same_as_c3-c-cg +c3-c -cl 62.560 111.990 SOURCE3 2 0.0125 +c3-c -f 66.930 110.700 SOURCE2 1 0.0000 +c3-c -h4 46.110 114.400 SOURCE4 57 0.4032 +c3-c -ha 46.010 115.220 SOURCE3 15 0.3181 +c3-c -i 56.870 112.940 SOURCE3 1 0.0000 +c3-c -n2 66.620 114.530 SOURCE3 1 +c3-c -n4 64.610 112.260 SOURCE3 2 0.0000 +c3-c -n 67.860 115.150 SOURCE3 153 2.7443 +c3-c -ne 68.090 111.390 SOURCE4 11 2.1430 +c3-c -nf 67.430 113.380 SOURCE3 1 same_as_c3-c-ne +c3-c -o 68.030 123.110 SOURCE3 267 3.0977 +c3-c -oh 69.840 112.200 SOURCE3 14 1.8324 +c3-c -os 69.260 111.960 SOURCE3 15 2.3072 +c3-c -p3 58.900 116.420 SOURCE3 3 0.1291 +c3-c -p5 58.320 118.900 SOURCE3 1 +c3-c -pe 58.620 114.850 SOURCE3 1 0.0000 +c3-c -pf 58.620 114.850 SOURCE3 1 same_as_c3-c-pe +c3-c -px 58.600 115.600 SOURCE3 1 0.0000 +c3-c -py 58.850 118.160 SOURCE3 3 1.0735 +c3-c -s4 75.480 114.790 SOURCE3 1 +c3-c -s6 75.500 114.720 SOURCE3 1 +c3-c -s 78.510 123.730 SOURCE3 9 1.4528 +c3-c -sh 78.430 114.210 SOURCE3 3 2.3916 +c3-c -ss 78.990 114.320 SOURCE3 5 2.7478 +c3-c -sx 75.280 113.970 SOURCE3 3 0.0610 +c3-c -sy 75.800 114.280 SOURCE3 3 0.7341 +ca-c -ca 63.030 118.580 SOURCE4 144 2.1146 +ca-c -cc 64.370 115.570 SOURCE4 175 1.7981 +ca-c -cd 63.940 117.130 SOURCE4 82 1.7238 +ca-c -ce 63.290 118.610 SOURCE4 30 1.3375 +ca-c -cf 62.800 120.470 SOURCE4 6 1.3008 +ca-c -h4 46.520 115.140 SOURCE4 30 0.7320 +ca-c -ha 46.800 114.120 SOURCE3 1 0.0000 +ca-c -n 68.470 115.140 SOURCE4 571 1.4648 +ca-c -ne 67.750 114.390 SOURCE4 5 0.2958 +ca-c -o 68.670 123.440 SOURCE3 18 2.5574 +ca-c -oh 70.110 113.440 SOURCE4 222 0.8421 +ca-c -os 68.780 115.540 SOURCE3 5 2.6708 +ca-c -s 79.130 123.040 SOURCE4 12 0.7935 +ca-c -sh 77.270 118.630 SOURCE3 1 0.0000 +ca-c -ss 79.040 115.130 SOURCE4 12 1.0069 +br-cc-c 63.980 115.680 SOURCE4 8 0.4970 +br-cc-cc 61.820 124.890 SOURCE4 8 1.9479 +br-cc-cd 62.260 124.560 SOURCE4 32 2.4696 +br-cc-na 64.600 121.420 SOURCE4 6 0.5507 +c2-cc-c3 63.270 126.110 SOURCE3 2 0.0000 +c2-cc-ca 65.400 124.420 SOURCE4 15 1.7107 +c2-cc-cc 66.340 121.390 SOURCE4 29 2.2566 +c2-cc-cd 69.090 117.020 SOURCE3 2 0.0703 +c2-cc-ha 48.690 122.720 SOURCE3 2 0.0092 +c2-cc-n 67.740 126.900 SOURCE3 1 0.0000 +c2-cc-os 70.020 121.060 SOURCE4 11 0.8179 +c -c -c3 61.720 116.860 SOURCE3 5 0.1653 +c3-cc-ca 61.830 126.430 SOURCE4 119 1.7751 +c3-cc-cc 64.660 115.970 SOURCE3 4 3.0507 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78.690 120.980 SOURCE4 28 1.8865 +c -cc-c2 65.620 120.880 SOURCE4 21 1.5157 +c -cc-c3 64.900 112.750 SOURCE3 4 0.2063 +c -cc-c 63.420 121.160 SOURCE4 48 0.7193 +c -c -cc 64.020 111.670 SOURCE3 4 5.5146 +c -cc-ca 63.550 122.950 SOURCE3 1 0.0000 +c -cc-cc 63.720 122.690 SOURCE3 2 0.0000 +cc-c -cc 64.820 115.970 SOURCE4 37 1.4486 +cc-cc-cc 67.880 110.700 SOURCE3 54 3.4091 +cc-cc-cd 68.160 114.190 SOURCE3 517 6.5960 +cc-cc-ce 63.140 126.050 SOURCE4 10 2.3332 +cc-cc-cf 65.650 123.920 SOURCE3 1 0.0000 +cc-cc-cg 64.740 121.850 SOURCE4 6 0.8146 +c -cc-cd 65.230 121.510 SOURCE4 919 2.2603 +cc-c -cd 65.730 112.790 SOURCE3 1 0.0000 +c -cc-ce 63.360 122.370 SOURCE4 5 0.0254 +cc-c -ce 64.640 115.680 SOURCE4 6 1.2033 +cc-cc-f 66.350 119.410 SOURCE4 7 0.4917 +c -cc-cg 64.980 118.140 SOURCE4 7 0.7745 +cc-cc-h4 45.560 129.470 SOURCE3 171 2.2734 +cc-cc-ha 47.460 119.260 SOURCE4 506 1.6808 +c -cc-cl 62.790 116.010 SOURCE4 19 0.9295 +cc-cc-n2 69.460 121.150 SOURCE3 6 0.4642 +cc-cc-n 67.950 119.890 SOURCE3 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119.500 SOURCE2 1 0.0000 +cg-ce-n2 69.590 121.430 SOURCE4 6 0.8382 +c -ce-ha 46.590 117.260 SOURCE3 11 2.7158 +c -ce-n 66.170 118.730 SOURCE4 129 1.5548 +c -ce-nh 67.880 115.220 SOURCE4 18 2.4886 +c -ce-oh 68.230 117.920 SOURCE4 5 1.4580 +c -ce-os 69.050 113.780 SOURCE4 21 1.8258 +h4-ce-n1 52.650 116.360 SOURCE4 7 0.2182 +h4-ce-n2 52.370 121.520 SOURCE4 105 1.2900 +h4-ce-ne 49.720 115.810 SOURCE4 7 1.9836 +ha-ce-n1 52.770 115.960 SOURCE3 2 same_as_ha-cf-n1 +ha-ce-n2 52.850 119.510 SOURCE3 2 0.4623 +ha-ce-ne 49.160 118.590 SOURCE3 5 1.1113 +ha-ce-nh 50.580 114.990 SOURCE3 1 0.0000 +ha-ce-p2 40.610 120.110 SOURCE3 1 +ha-ce-pe 40.640 119.330 SOURCE3 6 0.8966 +ha-ce-px 40.810 117.900 SOURCE3 6 0.1809 +ha-ce-py 41.340 118.720 SOURCE3 3 0.3064 +ha-ce-sx 52.960 115.450 SOURCE3 3 0.6640 +ha-ce-sy 53.580 114.860 SOURCE3 3 0.4717 +n2-ce-nh 71.550 124.860 SOURCE4 83 2.0415 +n2-ce-os 74.520 118.130 SOURCE4 6 0.1367 +n2-ce-ss 81.510 117.230 SOURCE4 6 2.0518 +ne-ce-ne 68.070 123.870 SOURCE3 1 0.0000 +ne-ce-nh 71.870 112.910 SOURCE4 12 1.1263 +nf-ce-nh 73.250 118.130 SOURCE4 6 0.5842 +pe-ce-pe 57.690 129.790 SOURCE3 1 0.0000 +py-ce-py 64.070 108.060 SOURCE3 1 0.0000 +sx-ce-sx 97.090 120.320 SOURCE3 1 0.0000 +sy-ce-sy 98.050 119.970 SOURCE3 1 0.0000 +c2-cf-c3 64.300 122.890 SOURCE3 7 same_as_c2-ce-c3 +c2-cf-ca 65.160 123.080 SOURCE3 6 same_as_c2-ce-ca +c2-cf-cd 65.810 122.050 SOURCE4 23 1.7894 +c2-cf-cf 65.730 123.080 SOURCE3 12 same_as_c2-ce-ce +c2-cf-ch 66.510 122.220 SOURCE3 3 same_as_c2-ce-cg +c2-cf-ha 49.560 121.100 SOURCE3 46 same_as_c2-ce-ha +c2-cf-n2 70.340 128.700 SOURCE3 1 same_as_c2-ce-n2 +c2-cf-nf 69.730 118.320 SOURCE3 7 same_as_c2-ce-ne +c2-cf-p2 61.560 118.240 SOURCE3 1 same_as_c2-ce-p2 +c2-cf-pf 61.300 118.760 SOURCE3 8 same_as_c2-ce-pe +c2-cf-px 60.970 119.720 SOURCE3 6 same_as_c2-ce-px +c2-cf-py 61.150 122.130 SOURCE3 5 same_as_c2-ce-py +c2-cf-sx 78.010 119.870 SOURCE3 5 same_as_c2-ce-sx +c2-cf-sy 78.410 120.350 SOURCE3 5 same_as_c2-ce-sy +c3-cf-ca 62.650 119.700 SOURCE4 51 1.2029 +c3-cf-cd 63.300 118.280 SOURCE4 17 0.8680 +c3-cf-ce 64.550 122.030 SOURCE4 102 1.9728 +c3-cf-cf 63.520 118.010 SOURCE4 69 0.9443 +c3-cf-n2 66.670 123.650 SOURCE4 5 1.9155 +ca-cf-ca 64.500 115.530 SOURCE4 12 0.5692 +ca-cf-cc 62.810 130.800 SOURCE4 12 1.2696 +ca-cf-cd 64.490 116.650 SOURCE4 5 0.8685 +ca-cf-ce 64.050 127.440 SOURCE4 186 1.8735 +ca-cf-ha 47.060 115.210 SOURCE4 135 0.9402 +ca-cf-n2 68.510 120.720 SOURCE3 1 same_as_ca-ce-n2 +ca-cf-ne 67.710 122.810 SOURCE4 11 2.3913 +ca-cf-oh 69.220 115.690 SOURCE4 6 0.8381 +c -cf-c2 65.820 120.420 SOURCE3 13 same_as_c-ce-c2 +c -cf-c3 62.670 119.470 SOURCE4 19 1.2665 +c -cf-c 63.510 118.850 SOURCE3 1 same_as_c-ce-c +c -cf-cc 63.930 126.070 SOURCE3 1 0.0000 +cc-cf-cf 64.530 126.040 SOURCE4 6 1.0648 +c -cf-cd 64.140 117.760 SOURCE4 10 1.2451 +c -cf-ce 64.260 126.410 SOURCE3 2 same_as_c-ce-cf +cc-cf-ha 50.290 114.810 SOURCE4 16 0.9788 +cd-cf-ce 64.650 126.530 SOURCE4 49 2.0998 +cd-cf-ha 47.360 115.570 SOURCE4 47 0.8973 +cd-cf-n2 69.140 120.020 SOURCE4 17 2.4566 +ce-cf-cf 65.420 124.330 SOURCE4 175 1.6942 +ce-cf-ch 66.150 123.630 SOURCE4 20 1.3910 +ce-cf-ha 50.240 117.980 SOURCE4 356 1.4772 +ce-cf-n 72.320 108.630 SOURCE4 10 1.2271 +ce-cf-oh 71.100 121.930 SOURCE4 12 1.6250 +cf-cf-cf 64.550 118.740 SOURCE3 1 same_as_ce-ce-ce +cf-cf-h4 47.050 117.940 SOURCE4 9 0.8559 +cf-cf-ha 47.500 115.900 SOURCE3 12 0.4670 +cf-cf-n1 66.650 127.150 SOURCE3 2 2.1936 +cf-cf-n2 69.760 118.660 SOURCE4 11 1.2238 +c -cf-ha 46.590 117.260 SOURCE3 11 2.7158 +ch-cf-ch 66.000 116.750 SOURCE3 1 same_as_cg-ce-cg +ch-cf-ha 47.950 116.400 SOURCE4 6 0.3381 +ch-cf-n1 69.330 119.500 SOURCE2 1 same_as_cg-ce-n1 +c -cf-n2 70.160 114.880 SOURCE4 5 1.3647 +c -cf-n 66.600 116.790 SOURCE4 8 0.8255 +c -cf-nh 65.940 122.760 SOURCE3 1 same_as_c-ce-nh +f -c -f 72.220 107.350 SOURCE2 2 0.2500 +h4-cf-n2 52.210 122.140 SOURCE4 11 0.9297 +h4-cf-ne 52.280 120.210 SOURCE4 6 0.8104 +ha-cf-n1 52.480 115.960 SOURCE3 2 3.5425 +ha-cf-n2 52.850 119.510 SOURCE3 2 same_as_ha-ce-n2 +ha-cf-nf 49.160 118.590 SOURCE3 5 same_as_ha-ce-ne +ha-cf-nh 50.850 114.990 SOURCE3 1 same_as_ha-ce-nh +ha-cf-p2 40.610 120.110 SOURCE3 1 same_as_ha-ce-p2 +ha-cf-pf 40.640 119.330 SOURCE3 6 same_as_ha-ce-pe +ha-cf-px 40.810 117.900 SOURCE3 6 same_as_ha-ce-px +ha-cf-py 41.340 118.720 SOURCE3 3 same_as_ha-ce-py +ha-cf-sx 52.960 115.450 SOURCE3 3 same_as_ha-ce-sx +ha-cf-sy 53.580 114.860 SOURCE3 3 same_as_ha-ce-sy +n2-cf-nh 71.540 125.890 SOURCE4 9 1.5587 +nf-cf-nf 68.070 123.870 SOURCE3 1 same_as_ne-ce-ne +f -c -o 73.210 123.440 SOURCE3 1 +pf-cf-pf 57.690 129.790 SOURCE3 1 same_as_pe-ce-pe +py-cf-py 64.070 108.060 SOURCE3 1 same_as_py-ce-py +f -c -s 80.250 124.000 SOURCE2 1 0.0000 +sx-cf-sx 97.090 120.320 SOURCE3 1 same_as_sx-ce-sx +sy-cf-sy 98.050 119.970 SOURCE3 1 same_as_sy-ce-sy +c1-cg-ca 56.530 179.460 SOURCE4 17 0.3461 +c1-cg-cc 56.970 178.600 SOURCE4 6 0.3822 +c1-cg-ce 56.960 178.000 SOURCE4 6 0.4324 +c1-cg-cg 58.180 179.660 SOURCE4 16 0.1241 +c1-cg-ne 62.730 170.020 SOURCE3 4 1.1724 +c1-cg-pe 56.730 173.290 SOURCE3 11 4.9305 +ca-cg-ch 56.940 179.490 SOURCE4 5 0.3022 +ca-cg-n1 58.930 179.420 SOURCE4 102 0.6923 +c -cg-c1 56.190 179.140 SOURCE3 2 0.0000 +cc-cg-n1 59.440 178.460 SOURCE4 24 0.7137 +ce-cg-ch 57.380 177.980 SOURCE4 9 0.4223 +ce-cg-n1 59.410 177.890 SOURCE4 45 1.1337 +n1-cg-ne 65.040 174.070 SOURCE4 14 1.2208 +h4-c -o 54.280 120.930 SOURCE4 129 0.5769 +h5-c -n 52.390 112.190 SOURCE4 33 0.4220 +h5-c -o 53.890 123.260 SOURCE4 38 0.4806 +ha-c -ha 37.860 115.610 SOURCE3 4 0.0458 +ha-c -i 36.710 110.580 SOURCE3 1 0.0000 +ha-c -n 52.400 112.370 SOURCE3 4 0.6424 +ha-c -o 54.270 121.940 SOURCE3 51 2.3235 +ha-c -oh 53.970 111.820 SOURCE3 4 1.9375 +ha-c -os 53.240 110.340 SOURCE3 8 1.9344 +ha-c -s 56.030 119.560 SOURCE3 3 0.7586 +c1-ch-ca 56.450 180.000 SOURCE3 2 same_as_c1-cg-ca +c1-ch-cf 56.900 178.320 SOURCE3 1 same_as_c1-cg-ce +c1-ch-ch 58.120 180.000 SOURCE3 2 same_as_c1-cg-cg +c1-ch-nf 62.730 170.020 SOURCE3 4 same_as_c1-cg-ne +c1-ch-pf 56.730 173.290 SOURCE3 11 same_as_c1-cg-pe +ca-ch-cg 56.900 179.740 SOURCE4 8 0.2890 +ca-ch-n1 58.830 180.000 SOURCE3 1 same_as_ca-cg-n1 +c -ch-c1 56.190 179.140 SOURCE3 2 same_as_c-cg-c1 +cd-ch-n1 59.410 178.620 SOURCE4 26 0.2919 +cf-ch-cg 57.400 177.900 SOURCE4 8 0.4883 +cf-ch-n1 59.370 178.120 SOURCE4 22 1.5200 +cg-ch-ch 58.680 179.670 SOURCE4 7 0.1439 +n1-ch-nf 64.660 176.170 SOURCE2 3 same_as_n1-cg-ne +i -c -i 59.790 116.450 SOURCE3 1 0.0000 +i -c -o 55.510 122.020 SOURCE3 4 1.2961 +f -cl-f 50.000 87.500 SOURCE2 1 estimated_force_constant +n2-c -n2 71.830 110.310 SOURCE3 1 +n2-c -o 73.020 122.500 SOURCE3 1 +n4-c -n4 64.710 114.640 SOURCE3 1 0.0000 +n4-c -o 69.580 118.830 SOURCE3 4 3.8516 +nc-c -o 74.050 123.980 SOURCE4 66 0.9502 +nd-c -o 73.720 121.760 SOURCE4 55 1.1138 +ne-c -ne 73.220 110.310 SOURCE3 1 0.0000 +ne-c -o 72.940 126.030 SOURCE4 39 0.9885 +nf-c -nf 73.070 110.310 SOURCE3 1 same_as_ne-c-ne +nf-c -o 73.320 124.390 SOURCE3 3 same_as_ne-c-o +n -c -n 74.800 113.380 SOURCE4 635 1.4358 +n -c -nc 72.690 117.050 SOURCE4 54 0.7020 +n -c -nd 71.900 117.060 SOURCE4 23 0.9856 +n -c -ne 74.440 110.370 SOURCE4 10 1.7492 +n -c -o 75.830 122.030 SOURCE3 221 2.3565 +n -c -oh 76.220 113.630 SOURCE4 5 1.1209 +no-c -no 66.540 109.280 SOURCE3 1 +no-c -o 67.950 125.360 SOURCE3 1 +n -c -os 76.680 109.280 SOURCE4 318 0.8749 +n -c -s 83.180 123.880 SOURCE3 5 1.2935 +n -c -sh 83.030 112.610 SOURCE4 8 1.2601 +n -c -ss 84.610 110.420 SOURCE4 59 1.5507 +oh-c -oh 78.910 110.560 SOURCE3 2 0.5498 +oh-c -s 84.340 123.440 SOURCE3 1 0.0000 +o -c -o 78.170 130.380 SOURCE4 429 1.0315 +o -c -oh 77.380 122.880 SOURCE3 33 2.1896 +o -c -os 75.930 123.330 SOURCE4 1708 1.0632 +o -c -p2 59.770 123.100 SOURCE3 1 +o -c -p3 60.900 120.790 SOURCE3 1 +o -c -p5 60.850 121.200 SOURCE4 8 1.2117 +o -c -pe 59.440 123.020 SOURCE3 3 0.1404 +o -c -pf 59.440 123.020 SOURCE3 3 same_as_o-c-pe +o -c -px 60.640 119.100 SOURCE3 1 0.0000 +o -c -py 61.200 121.710 SOURCE4 5 0.3133 +o -c -s4 77.510 121.150 SOURCE3 1 +o -c -s6 78.060 119.450 SOURCE3 1 +o -c -s 86.330 120.440 SOURCE3 2 0.0000 +o -c -sh 81.240 121.410 SOURCE3 4 1.4052 +os-c -os 76.450 111.380 SOURCE4 12 0.8309 +o -c -ss 81.780 122.290 SOURCE3 7 1.9240 +os-c -s 83.310 125.030 SOURCE4 18 0.9978 +os-c -ss 83.910 113.630 SOURCE4 5 0.7367 +o -c -sx 76.880 121.150 SOURCE3 5 3.6452 +o -c -sy 78.310 119.320 SOURCE3 5 2.4495 +p2-c -p2 58.960 113.750 SOURCE3 1 +p3-c -p3 58.400 118.040 SOURCE3 1 0.0000 +p3-c -py 67.140 90.080 SOURCE3 1 0.0000 +p5-c -p5 57.080 123.760 SOURCE3 1 +ca-cp-ca 67.250 118.330 SOURCE4 521 0.6228 +ca-cp-cp 64.140 121.140 SOURCE4 979 1.4462 +ca-cp-na 68.850 119.430 SOURCE4 21 0.6591 +ca-cp-nb 69.270 121.650 SOURCE4 63 0.6564 +cp-cp-cp 72.200 90.000 SOURCE3 4 0.0000 +cp-cp-cq 62.640 124.480 SOURCE4 5 1.9038 +cp-cp-nb 68.050 116.600 SOURCE4 88 1.1887 +pe-c -pe 58.620 113.770 SOURCE3 1 0.0000 +pf-c -pf 58.620 113.770 SOURCE3 1 same_as_pe-c-pe +nb-cp-nb 71.310 125.720 SOURCE4 5 0.6674 +py-c -py 57.520 123.800 SOURCE3 1 0.0000 +ca-cq-ca 67.000 118.240 SOURCE4 5 0.2181 +ca-cq-cq 64.220 120.410 SOURCE4 12 1.4029 +ca-cq-nb 69.270 121.650 SOURCE4 63 same as ca-cp-nb +cp-cq-cq 62.640 124.470 SOURCE4 5 1.0864 +cq-cq-cq 72.200 90.000 SOURCE3 4 0.0000 +cq-cq-nb 68.050 116.600 SOURCE4 88 same as cp-cp-nb +s4-c -s4 98.110 108.810 SOURCE3 1 +s6-c -s6 95.130 115.750 SOURCE3 1 +sh-c -sh 100.060 115.330 SOURCE3 1 0.0000 +s -c -s 104.130 120.400 SOURCE3 2 1.2766 +s -c -sh 99.770 122.760 SOURCE4 11 1.5734 +s -c -ss 99.130 125.900 SOURCE3 1 0.0000 +ss-c -ss 102.180 113.000 SOURCE3 1 0.0000 +sx-c -sx 97.340 108.800 SOURCE3 1 0.0000 +sy-c -sy 95.370 115.780 SOURCE3 1 0.0000 +c2-cu-cx 58.560 148.210 SOURCE4 6 1.8305 +c -cu-cu 94.970 62.600 SOURCE2 1 0.0000 +cu-cu-cx 100.970 50.800 SOURCE2 1 0.0000 +cu-cu-ha 46.110 147.730 SOURCE2 3 2.0950 +cv-cv-cy 73.280 94.170 SOURCE3 2 0.0000 +cv-cv-ha 47.300 133.700 SOURCE3 2 0.0000 +cx-cv-cx 84.660 63.900 SOURCE2 1 0.0000 +cy-cv-ha 42.890 132.140 SOURCE3 2 0.0000 +c1-cx-cx 63.100 120.660 SOURCE4 9 0.9067 +c2-cx-cx 62.330 120.540 SOURCE4 51 2.2377 +c2-cx-h1 46.630 115.780 SOURCE4 8 0.2332 +c2-cx-hc 46.770 115.100 SOURCE4 12 0.7463 +c2-cx-os 67.140 116.170 SOURCE4 14 1.2782 +c3-cx-c3 63.000 114.480 SOURCE4 46 1.9627 +c3-cx-cx 61.820 120.060 SOURCE4 448 2.1467 +c3-cx-h1 45.870 115.420 SOURCE4 89 1.1096 +c3-cx-hc 46.120 114.160 SOURCE4 85 1.1118 +c3-cx-n3 64.310 118.500 SOURCE4 17 2.4897 +c3-cx-os 66.570 115.500 SOURCE4 161 1.3016 +ca-cx-cx 61.860 122.180 SOURCE4 65 1.6898 +ca-cx-h1 46.810 114.570 SOURCE4 7 0.6498 +ca-cx-hc 47.050 113.410 SOURCE4 18 0.7843 +ca-cx-oh 69.250 112.930 SOURCE3 1 0.0000 +ca-cx-os 66.420 118.500 SOURCE4 6 0.7514 +c -cx-c3 62.910 116.930 SOURCE4 18 1.8253 +cc-cx-cx 63.040 118.970 SOURCE4 30 0.7725 +cc-cx-hc 47.440 113.840 SOURCE4 15 0.6682 +c -cx-cx 62.960 117.960 SOURCE4 147 1.8483 +cd-cx-cx 62.450 120.460 SOURCE4 9 0.8796 +c -cx-h1 46.270 117.250 SOURCE4 24 0.7935 +c -cx-hc 46.420 116.530 SOURCE4 36 1.2830 +cl-cx-cl 62.910 114.200 SOURCE2 1 0.0000 +cl-cx-cx 60.790 120.100 SOURCE4 15 0.5917 +cl-cx-h1 43.410 111.430 SOURCE3 1 0.0000 +cl-cx-hc 42.580 115.800 SOURCE2 1 0.0000 +c -cx-os 67.250 115.590 SOURCE4 36 0.8227 +cu-cx-cu 91.530 54.600 SOURCE2 1 0.0000 +cu-cx-cx 88.720 58.500 SOURCE4 7 0.1333 +cu-cx-hc 45.490 118.090 SOURCE4 7 1.0126 +cx-cx-cx 87.900 60.000 SOURCE4 681 0.6259 +cx-cx-cy 67.540 100.530 SOURCE3 4 0.0000 +cx-cx-f 64.530 117.930 SOURCE4 7 1.1613 +cx-cx-h1 45.450 119.660 SOURCE3 12 0.4529 +cx-cx-hc 45.790 117.920 SOURCE3 92 1.1927 +cx-cx-hx 45.470 119.620 SOURCE4 9 0.1118 +cx-cx-n3 91.170 59.590 SOURCE4 154 0.3104 +cx-cx-na 62.940 125.850 SOURCE4 16 2.0385 +cx-cx-nh 92.030 59.150 SOURCE4 116 0.6758 +cx-cx-os 93.610 59.070 SOURCE4 306 0.5253 +cy-cx-hc 43.980 125.430 SOURCE3 2 0.0000 +f -cx-f 70.610 106.900 SOURCE2 2 1.4000 +f -cx-h1 50.350 111.680 SOURCE3 1 0.0000 +f -cx-hc 50.220 112.300 SOURCE2 1 0.0000 +h1-cx-h1 38.380 115.450 SOURCE4 230 0.3302 +h1-cx-n3 47.970 116.430 SOURCE4 173 1.4531 +h1-cx-n 49.060 115.420 SOURCE4 12 1.0443 +h1-cx-na 49.960 108.670 SOURCE4 8 1.6134 +h1-cx-nh 48.500 116.320 SOURCE4 151 1.0310 +h1-cx-os 50.010 115.170 SOURCE3 8 0.0226 +h2-cx-h2 37.870 119.430 SOURCE3 1 0.0000 +h2-cx-n2 47.550 117.180 SOURCE3 4 0.0000 +hc-cx-hc 38.580 114.470 SOURCE3 19 0.3295 +hc-cx-os 50.250 114.100 SOURCE2 1 0.0000 +hx-cx-n4 47.620 114.470 SOURCE4 8 0.1059 +n2-cx-n2 102.060 50.160 SOURCE3 1 0.0000 +n -cx-oh 70.160 119.750 SOURCE3 2 0.0000 +n -cx-os 92.710 65.980 SOURCE3 1 0.0000 +oh-cx-oh 76.670 107.850 SOURCE3 1 0.0000 +oh-cx-os 71.640 118.120 SOURCE3 4 1.3581 +os-cx-os 70.900 115.840 SOURCE4 7 2.0760 +c2-cy-cy 66.570 100.400 SOURCE2 1 0.0000 +c3-cy-c3 63.190 111.580 SOURCE4 15 1.0060 +c3-cy-cy 60.760 118.700 SOURCE4 293 1.8510 +c3-cy-h1 46.160 111.770 SOURCE4 119 0.4412 +c3-cy-hc 46.210 111.550 SOURCE3 5 0.6276 +c3-cy-n3 65.280 112.920 SOURCE3 2 0.0000 +c3-cy-n 68.320 104.050 SOURCE4 122 0.5745 +c3-cy-os 66.990 111.960 SOURCE4 11 1.0668 +c -cy-c3 61.780 116.720 SOURCE4 129 0.5236 +cc-cy-cy 60.440 121.790 SOURCE4 6 0.2155 +c -cy-cy 71.810 84.990 SOURCE4 263 0.6952 +cd-cy-cy 60.650 120.880 SOURCE4 13 0.5333 +ce-cy-h2 45.500 117.250 SOURCE4 17 0.5351 +ce-cy-n 74.690 88.020 SOURCE4 14 0.1416 +ce-cy-ss 74.010 121.330 SOURCE4 13 0.1599 +c -cy-h1 45.890 113.100 SOURCE4 71 0.7655 +c -cy-hc 45.750 113.850 SOURCE3 8 0.2067 +cl-cy-cy 61.910 112.000 SOURCE3 2 0.0000 +cl-cy-h1 44.060 106.590 SOURCE3 1 0.0000 +cl-cy-hc 42.600 114.000 SOURCE2 1 0.0000 +c -cy-n 64.320 117.390 SOURCE4 70 1.0742 +c -cy-os 66.270 114.420 SOURCE4 6 1.2052 +cv-cy-cy 71.460 86.670 SOURCE4 6 1.1600 +cv-cy-hc 46.060 114.470 SOURCE4 7 0.4307 +cx-cy-cy 66.080 101.230 SOURCE3 4 0.0000 +cx-cy-hc 45.250 118.300 SOURCE2 3 5.7799 +cy-cy-cy 70.160 87.610 SOURCE3 32 1.5407 +cy-cy-f 64.550 112.870 SOURCE4 13 1.6772 +cy-cy-h1 44.870 114.840 SOURCE3 20 2.5651 +cy-cy-h2 44.510 116.770 SOURCE4 83 0.8683 +cy-cy-hc 44.820 115.140 SOURCE3 114 0.8364 +cy-cy-n3 73.470 87.580 SOURCE3 4 0.6135 +cy-cy-n 65.220 112.130 SOURCE3 31 2.0700 +cy-cy-na 63.370 119.700 SOURCE4 9 0.3333 +cy-cy-oh 66.000 114.190 SOURCE3 4 0.0000 +cy-cy-os 66.410 111.770 SOURCE4 18 2.1334 +cy-cy-s6 74.590 117.460 SOURCE4 7 1.2423 +cy-cy-ss 74.450 118.180 SOURCE4 55 0.9860 +h1-cy-h1 39.010 109.720 SOURCE3 6 0.8087 +h1-cy-n3 48.210 113.360 SOURCE3 6 1.4509 +h1-cy-n 49.100 111.180 SOURCE4 141 0.5848 +h1-cy-oh 50.890 111.490 SOURCE3 2 0.0000 +h1-cy-os 50.530 110.940 SOURCE3 8 0.6522 +h1-cy-s6 51.950 112.570 SOURCE4 5 1.2943 +h2-cy-n 48.420 114.440 SOURCE4 88 0.7114 +h2-cy-os 50.970 109.190 SOURCE4 6 0.4162 +h2-cy-s6 53.300 106.850 SOURCE4 6 0.3975 +h2-cy-ss 52.700 109.730 SOURCE4 92 0.7424 +hc-cy-hc 39.240 109.040 SOURCE3 28 0.5962 +n -cy-os 71.620 107.500 SOURCE4 9 2.3773 +n -cy-s6 82.570 103.450 SOURCE4 6 0.7197 +n -cy-ss 82.030 105.120 SOURCE4 69 0.3987 +nh-cz-nh 72.970 120.170 SOURCE4 26 0.3964 +br-n1-c1 51.100 180.000 HF/6-31G* 1 +c1-n1-c1 64.910 179.920 HF/6-31G* 1 +c1-n1-c2 60.250 177.730 HF/6-31G* 1 +c1-n1-c3 54.830 180.000 HF/6-31G* 1 +c1-n1-ca 56.970 179.990 HF/6-31G* 1 +c1-n1-cl 53.870 179.950 HF/6-31G* 1 +c1-n1-f 55.860 179.960 HF/6-31G* 1 +c1-n1-hn 45.620 179.980 HF/6-31G* 1 +c1-n1-i 46.230 179.950 HF/6-31G* 1 +c1-n1-n1 66.890 180.000 HF/6-31G* 1 +c1-n1-n2 65.700 171.560 HF/6-31G* 1 +c1-n1-n3 60.690 175.590 HF/6-31G* 1 +c1-n1-n4 59.680 179.690 HF/6-31G* 1 +c1-n1-na 59.950 180.000 HF/6-31G* 1 +c1-n1-nh 60.880 176.350 HF/6-31G* 1 +c1-n1-o 62.620 179.950 HF/6-31G* 1 +c1-n1-oh 62.880 174.310 HF/6-31G* 1 +c1-n1-os 62.150 176.610 HF/6-31G* 1 +c1-n1-p2 53.810 172.830 HF/6-31G* 1 +c1-n1-p3 54.260 173.510 HF/6-31G* 1 +c1-n1-p4 53.620 173.640 HF/6-31G* 1 +c1-n1-p5 56.480 177.280 HF/6-31G* 1 +c1-n1-s2 76.360 178.110 HF/6-31G* 1 +c1-n1-s4 69.870 169.600 HF/6-31G* 1 +c1-n1-s 67.470 179.990 HF/6-31G* 1 +c1-n1-s6 78.230 175.920 HF/6-31G* 1 +c1-n1-sh 70.520 174.250 HF/6-31G* 1 +c1-n1-ss 70.160 176.060 HF/6-31G* 1 +c2-n1-n1 61.580 180.000 HF/6-31G* 1 +c2-n1-o 73.090 116.940 SOURCE3 2 0.0060 +c2-n1-s 81.900 118.000 SOURCE3 2 0.0121 +c3-n1-n1 56.300 180.000 HF/6-31G* 1 +ca-n1-n1 58.540 180.000 HF/6-31G* 1 +ce-n1-o 71.350 122.400 SOURCE3 1 same_as_cf-n1-o +ce-n1-s 82.090 117.340 SOURCE3 1 same_as_cf-n1-s +cf-n1-o 71.060 122.400 SOURCE3 1 0.0000 +cf-n1-s 81.960 117.340 SOURCE3 1 0.0000 +cl-n1-n1 55.230 179.940 HF/6-31G* 1 +f -n1-n1 57.390 179.930 HF/6-31G* 1 +hn-n1-n1 47.140 179.910 HF/6-31G* 1 +i -n1-n1 47.260 179.940 HF/6-31G* 1 +n1-n1-n1 68.970 179.970 HF/6-31G* 1 +n1-n1-n2 67.650 171.570 HF/6-31G* 1 +n1-n1-n3 62.490 175.090 HF/6-31G* 1 +n1-n1-n4 61.310 179.910 HF/6-31G* 1 +n1-n1-na 61.630 179.970 HF/6-31G* 1 +n1-n1-nh 62.660 176.000 HF/6-31G* 1 +n1-n1-o 64.430 179.940 HF/6-31G* 1 +n1-n1-oh 64.780 173.770 HF/6-31G* 1 +n1-n1-os 64.010 176.120 HF/6-31G* 1 +n1-n1-p2 54.850 174.710 HF/6-31G* 1 +n1-n1-p3 55.500 174.270 HF/6-31G* 1 +n1-n1-s 69.160 180.000 SOURCE3 1 0.0000 +n1-n1-sh 72.150 175.070 HF/6-31G* 1 +n1-n1-ss 72.040 175.610 HF/6-31G* 1 +o -n1-p2 66.900 116.050 SOURCE3 1 0.0000 +p2-n1-s 80.340 119.930 SOURCE3 1 0.0000 +br-n2-br 63.890 106.600 SOURCE3 1 +br-n2-c2 59.130 112.400 SOURCE3 1 0.0000 +br-n2-n2 61.080 110.420 SOURCE3 1 0.0000 +br-n2-o 60.100 114.470 SOURCE3 1 0.0000 +br-n2-p2 63.250 111.030 SOURCE3 1 0.0000 +br-n2-s 78.980 115.780 SOURCE3 1 0.0000 +c1-n2-c1 74.410 121.100 SOURCE3 1 +c1-n2-c3 58.670 151.880 SOURCE3 4 15.8282 +c1-n2-cl 59.530 118.800 SOURCE2 1 0.0000 +c1-n2-hn 51.470 126.500 SOURCE2 3 7.6267 +c1-n2-n2 76.750 113.400 SOURCE3 1 +c1-n2-o 79.200 113.590 SOURCE3 1 +c1-n2-p2 66.970 119.570 SOURCE3 1 +c1-n2-s 88.340 117.670 SOURCE3 1 +c2-n2-c2 70.760 118.180 SOURCE3 1 +c2-n2-c3 66.130 115.300 SOURCE3 8 4.2940 +c2-n2-ca 69.830 119.940 SOURCE3 1 +c2-n2-cl 60.950 112.640 SOURCE3 1 0.0000 +c2-n2-f 68.300 108.140 SOURCE3 1 0.0000 +c2-n2-hn 52.630 110.330 SOURCE3 9 0.6498 +c2-n2-i 51.860 114.740 SOURCE3 2 0.0139 +c2-n2-n1 75.450 115.090 HF/6-31G* 1 +c2-n2-n2 77.940 103.590 SOURCE3 2 0.0000 +c2-n2-n3 71.340 118.140 SOURCE3 1 +c2-n2-n4 62.390 112.220 SOURCE3 3 0.0406 +c2-n2-n 70.160 117.980 SOURCE4 11 0.9019 +c2-n2-na 70.350 117.580 SOURCE3 8 1.6671 +c2-n2-nh 70.710 117.610 SOURCE3 6 3.2642 +c2-n2-no 64.220 111.540 SOURCE3 1 0.0000 +c2-n2-o 75.470 116.940 SOURCE3 1 +c2-n2-oh 72.080 110.890 SOURCE4 22 1.2709 +c2-n2-os 71.830 110.510 SOURCE4 13 0.7888 +c2-n2-p2 67.180 116.000 SOURCE3 1 +c2-n2-p3 61.270 119.300 SOURCE3 3 2.8489 +c2-n2-p4 62.640 118.770 SOURCE3 1 +c2-n2-s4 86.210 112.290 SOURCE3 1 +c2-n2-s6 87.140 116.240 SOURCE3 1 +c2-n2-s 86.900 118.000 SOURCE3 1 +c2-n2-sh 79.840 115.480 SOURCE3 1 0.0000 +c2-n2-ss 82.230 118.040 SOURCE3 4 2.2804 +c3-n2-c3 63.760 110.700 SOURCE3 1 +c3-n2-ca 65.970 114.950 SOURCE4 5 0.9744 +c3-n2-ce 65.370 118.520 SOURCE4 113 1.6475 +c3-n2-cf 65.320 118.690 SOURCE4 10 1.2155 +c3-n2-hn 45.180 118.400 SOURCE3 1 +c3-n2-n1 68.640 116.200 SOURCE4 12 0.5407 +c3-n2-n2 69.290 111.180 SOURCE3 7 0.4349 +c3-n2-nh 68.080 109.990 SOURCE3 1 0.0000 +c3-n2-o 70.290 112.400 SOURCE2 1 0.0000 +c3-n2-p2 64.870 114.210 SOURCE3 2 2.2772 +c3-n2-s6 83.890 113.840 SOURCE3 1 0.0000 +c3-n2-s 83.150 116.720 SOURCE3 1 0.0000 +ca-n2-ca 71.790 112.200 SOURCE3 1 +ca-n2-hn 50.010 120.000 SOURCE3 1 +ca-n2-n2 74.000 113.530 SOURCE3 1 +ca-n2-o 75.260 116.000 SOURCE2 1 0.0000 +ca-n2-p2 66.400 118.110 SOURCE3 1 +ca-n2-s 85.850 120.110 SOURCE3 1 +c -n2-c2 66.220 120.970 SOURCE3 1 +c -n2-c 62.710 123.800 SOURCE3 1 +c -n2-ca 66.050 120.500 SOURCE3 1 +cc-n2-cl 60.100 115.790 SOURCE3 1 same_as_cd-n2-cl +cc-n2-hn 52.300 111.140 SOURCE4 12 0.8109 +cc-n2-na 72.990 108.920 SOURCE4 9 1.6245 +cc-n2-nh 70.350 118.470 SOURCE4 6 1.7995 +cd-n2-cl 60.110 115.790 SOURCE3 1 0.0000 +cd-n2-hn 52.630 110.090 SOURCE4 8 0.6980 +ce-n2-hn 52.730 111.120 SOURCE4 68 0.2440 +ce-n2-n 70.330 118.090 SOURCE4 92 1.1048 +ce-n2-nh 70.640 118.550 SOURCE4 52 1.1425 +ce-n2-o 77.370 112.160 SOURCE3 1 +ce-n2-oh 71.450 113.480 SOURCE4 36 1.7049 +ce-n2-os 71.290 112.780 SOURCE4 33 0.8683 +ce-n2-s 87.710 116.280 SOURCE3 1 +cf-n2-hn 53.860 106.500 SOURCE3 1 same_as_ce-n2-hn +cf-n2-n 70.490 117.550 SOURCE4 9 0.7822 +cf-n2-nh 70.490 119.080 SOURCE3 2 same_as_ce-n2-nh +cf-n2-o 77.370 112.160 SOURCE3 1 same_as_ce-n2-o +cf-n2-oh 72.610 109.870 SOURCE3 1 same_as_ce-n2-oh +cf-n2-os 70.950 113.870 SOURCE4 7 0.6449 +cf-n2-s 87.710 116.280 SOURCE3 1 same_as_ce-n2-s +cl-n2-n1 63.750 108.700 SOURCE2 1 0.0000 +cl-n2-n2 63.120 110.470 SOURCE3 1 0.0000 +cl-n2-o 62.610 114.030 SOURCE3 1 +cl-n2-p2 62.850 112.980 SOURCE3 1 0.0000 +cl-n2-s 79.610 115.770 SOURCE3 1 0.0000 +cx-n2-n2 90.460 64.920 SOURCE3 2 0.0000 +f -n2-n2 68.290 114.600 SOURCE2 1 0.0000 +f -n2-o 71.170 110.100 SOURCE2 1 0.0000 +f -n2-p2 66.600 107.100 SOURCE3 1 0.0000 +f -n2-s 84.970 110.730 SOURCE3 1 0.0000 +hn-n2-hn 38.610 120.000 SOURCE3 1 +hn-n2-n1 55.330 114.100 SOURCE2 1 0.0000 +hn-n2-n2 55.840 105.010 SOURCE3 19 1.5183 +hn-n2-ne 54.690 108.560 SOURCE3 29 5.5708 +hn-n2-nf 54.690 108.560 SOURCE3 29 same_as_hn-n2-ne +hn-n2-o 57.610 107.370 SOURCE3 1 0.0000 +hn-n2-p2 46.310 112.090 SOURCE3 18 4.0663 +hn-n2-p4 43.060 111.330 SOURCE3 1 0.0000 +hn-n2-p5 44.500 122.340 SOURCE3 1 0.0000 +hn-n2-pe 48.420 111.410 SOURCE3 20 4.9895 +hn-n2-pf 48.420 111.410 SOURCE3 20 same_as_hn-n2-pe +hn-n2-s2 61.190 115.800 SOURCE2 1 0.0000 +hn-n2-s4 58.650 111.210 SOURCE3 1 0.0000 +hn-n2-s 62.150 108.170 SOURCE3 1 0.0000 +hn-n2-s6 60.520 112.590 SOURCE3 2 0.0000 +i -n2-n2 53.710 111.790 SOURCE3 1 0.0000 +i -n2-o 52.330 116.820 SOURCE3 1 0.0000 +i -n2-p2 57.140 113.260 SOURCE3 1 0.0000 +i -n2-s 71.310 116.850 SOURCE3 1 0.0000 +n1-n2-n1 80.820 112.000 HF/6-31G* 1 +n2-n2-n1 62.280 180.000 dac_for_azides 0 +n2-n2-n2 78.200 109.490 SOURCE3 2 0.0000 +n2-n2-n3 76.590 108.880 SOURCE3 1 +n2-n2-n4 65.780 106.450 SOURCE3 1 0.0000 +n2-n2-na 74.180 112.230 SOURCE3 1 +n2-n2-nh 74.760 111.700 SOURCE3 5 0.3475 +n2-n2-no 67.680 105.970 SOURCE3 1 0.0000 +n2-n2-o 80.170 110.430 SOURCE3 1 +n2-n2-oh 74.020 111.510 SOURCE3 1 0.0000 +n2-n2-os 74.690 108.380 SOURCE3 1 0.0000 +n2-n2-p2 71.160 109.150 SOURCE3 1 +n2-n2-p3 64.580 113.050 SOURCE3 1 0.0000 +n2-n2-p4 64.290 118.770 SOURCE3 1 +n2-n2-p5 70.950 110.460 SOURCE3 1 +n2-n2-s4 90.620 107.300 SOURCE3 1 +n2-n2-s6 91.570 111.250 SOURCE3 1 +n2-n2-s 90.160 115.910 SOURCE3 1 +n2-n2-sh 83.540 111.100 SOURCE3 1 0.0000 +n2-n2-ss 86.650 112.140 SOURCE3 1 0.0000 +n3-n2-n3 72.950 115.070 SOURCE3 1 +n3-n2-o 76.860 114.000 SOURCE2 1 0.0000 +n3-n2-p2 68.490 115.340 SOURCE3 1 +n3-n2-s 88.540 117.130 SOURCE3 1 +n4-n2-n4 59.970 106.700 SOURCE3 1 +n4-n2-o 64.860 112.200 SOURCE3 1 0.0000 +n4-n2-p2 62.840 113.070 SOURCE3 1 0.0000 +n4-n2-s 79.030 118.500 SOURCE3 1 0.0000 +na-n2-na 73.470 107.000 SOURCE3 1 +na-n2-o 75.740 113.090 SOURCE3 1 0.0000 +na-n2-p2 66.830 119.160 SOURCE3 1 0.0000 +na-n2-s 87.260 118.260 SOURCE3 1 0.0000 +ne-n2-nh 74.080 113.250 SOURCE4 11 0.7711 +ne-n2-o 79.970 110.310 SOURCE3 1 +ne-n2-s 89.910 116.220 SOURCE3 1 +nf-n2-nh 74.690 111.380 SOURCE3 1 same_as_ne-n2-nh +nf-n2-o 79.970 110.310 SOURCE3 1 same_as_ne-n2-o +nf-n2-s 89.910 116.220 SOURCE3 1 same_as_ne-n2-s +nh-n2-nh 69.670 121.200 SOURCE3 1 +nh-n2-o 76.020 113.600 SOURCE4 13 1.0945 +nh-n2-p2 67.100 118.830 SOURCE3 2 0.1024 +nh-n2-s 88.040 116.900 SOURCE3 2 0.2276 +n -n2-n2 75.480 108.180 SOURCE4 8 0.3496 +n -n2-o 74.990 115.100 SOURCE4 31 0.2796 +no-n2-no 62.810 103.700 SOURCE3 1 +no-n2-o 70.400 100.760 SOURCE3 1 0.0000 +no-n2-p2 64.250 111.950 SOURCE3 1 0.0000 +n -n2-p2 67.320 117.300 SOURCE3 1 0.0000 +n -n2-s 88.140 115.740 SOURCE3 1 0.0000 +oh-n2-oh 74.840 101.700 SOURCE3 1 +oh-n2-p2 67.990 115.110 SOURCE3 1 0.0000 +oh-n2-s 87.990 116.080 SOURCE3 1 0.0000 +o -n2-o 81.020 115.370 SOURCE3 1 +o -n2-oh 75.560 112.150 SOURCE2 2 1.4500 +o -n2-os 75.730 110.350 SOURCE3 2 0.0042 +o -n2-p2 70.040 116.080 SOURCE3 1 +o -n2-p3 65.080 113.430 SOURCE3 1 0.0000 +o -n2-p4 67.340 110.610 SOURCE3 1 +o -n2-p5 72.480 109.110 SOURCE3 1 +o -n2-pe 67.310 134.560 SOURCE3 1 +o -n2-pf 67.310 134.560 SOURCE3 1 same_as_o-n2-pe +o -n2-s4 91.280 108.910 SOURCE3 1 +o -n2-s6 93.100 111.340 SOURCE3 1 +o -n2-s 91.240 117.180 SOURCE3 1 +o -n2-sh 82.970 114.980 SOURCE3 1 0.0000 +os-n2-os 71.250 110.290 SOURCE3 1 +os-n2-p2 69.290 110.200 SOURCE3 1 0.0000 +o -n2-ss 86.560 115.340 SOURCE3 1 0.0000 +os-n2-s 89.190 112.230 SOURCE3 1 0.0000 +p2-n2-p2 66.870 116.800 SOURCE3 1 +p2-n2-p3 61.450 124.480 SOURCE3 1 0.0000 +p2-n2-p4 61.350 128.370 SOURCE3 1 +p2-n2-p5 65.160 123.470 SOURCE3 1 +p2-n2-s4 86.260 112.100 SOURCE3 1 +p2-n2-s6 86.440 115.700 SOURCE3 1 +p2-n2-s 85.910 117.840 SOURCE3 1 +p2-n2-sh 80.450 118.450 SOURCE3 1 0.0000 +p2-n2-ss 82.010 120.430 SOURCE3 1 0.0000 +p3-n2-p3 59.930 120.400 SOURCE3 1 +p3-n2-s 80.080 120.860 SOURCE3 1 0.0000 +p4-n2-s 77.830 131.840 SOURCE3 1 +p5-n2-p5 66.060 120.600 SOURCE3 1 +p5-n2-s 85.340 119.890 SOURCE3 1 +pe-n2-s 88.590 115.730 SOURCE3 1 +pf-n2-s 88.590 115.730 SOURCE3 1 same_as_pe-n2-s +s4-n2-s4 105.720 119.180 SOURCE3 1 +s4-n2-s6 107.600 119.180 SOURCE3 1 +s6-n2-s6 109.720 119.180 SOURCE3 1 +sh-n2-sh 96.030 123.930 SOURCE3 1 +sh-n2-ss 98.240 123.930 SOURCE3 1 +s -n2-s 109.670 120.880 SOURCE3 1 +s -n2-s4 110.840 113.000 SOURCE3 1 +s -n2-s6 109.880 119.610 SOURCE3 1 +s -n2-sh 101.850 122.050 SOURCE3 1 0.0000 +s -n2-ss 106.640 118.190 SOURCE3 1 0.0000 +ss-n2-ss 100.790 123.930 SOURCE3 1 +br-n3-br 66.540 107.150 SOURCE3 1 0.0000 +br-n3-c3 62.700 106.930 SOURCE3 2 0.0000 +c1-n3-c1 64.090 123.340 SOURCE3 1 +c1-n3-f 68.220 104.700 SOURCE2 1 0.0000 +c1-n3-hn 47.740 118.310 SOURCE3 1 +c1-n3-o 70.010 116.630 SOURCE3 1 +c2-n3-c2 66.220 124.680 SOURCE3 1 +c2-n3-hn 49.110 119.380 SOURCE3 1 +c3-n3-c3 64.010 110.900 SOURCE3 40 2.3048 +c3-n3-cl 62.170 107.230 SOURCE3 3 0.3673 +c3-n3-cx 62.450 116.320 SOURCE4 24 0.5119 +c3-n3-cy 61.690 118.260 SOURCE4 14 0.8788 +c3-n3-f 66.810 103.130 SOURCE3 2 0.0000 +c3-n3-hn 47.130 109.920 SOURCE3 120 2.2590 +c3-n3-i 56.980 108.480 SOURCE3 2 0.0000 +c3-n3-n2 66.230 118.750 SOURCE2 2 2.6500 +c3-n3-n3 66.760 108.150 SOURCE3 15 1.3999 +c3-n3-n4 67.180 109.650 SOURCE3 3 0.1146 +c3-n3-n 66.670 111.750 SOURCE4 50 1.6777 +c3-n3-nh 66.370 111.890 SOURCE4 21 1.3006 +c3-n3-no 66.020 111.270 SOURCE3 1 0.0000 +c3-n3-o 68.680 113.310 SOURCE3 5 8.9081 +c3-n3-oh 69.070 106.140 SOURCE4 14 1.1040 +c3-n3-os 68.480 104.950 SOURCE4 9 0.9687 +c3-n3-p3 59.890 121.930 SOURCE3 3 5.6009 +c3-n3-p5 62.050 119.810 SOURCE4 58 1.8367 +c3-n3-s4 77.770 112.910 SOURCE3 3 0.8983 +c3-n3-s6 80.590 116.570 SOURCE4 73 1.8772 +c3-n3-s 77.780 110.020 SOURCE3 1 0.0000 +c3-n3-sh 78.550 112.700 SOURCE3 1 0.0000 +c3-n3-ss 77.950 116.010 SOURCE3 3 1.1944 +c3-n3-sy 79.010 115.270 SOURCE4 108 1.7647 +cl-n3-cl 61.850 108.280 SOURCE3 1 0.0000 +cl-n3-hn 42.590 104.390 SOURCE3 2 0.0000 +cl-n3-n3 63.750 107.650 SOURCE3 1 0.0000 +cx-n3-cx 86.390 60.710 SOURCE4 57 0.2359 +cx-n3-hn 47.150 109.570 SOURCE4 26 0.7439 +cx-n3-p5 62.150 119.320 SOURCE4 71 1.1948 +cx-n3-py 60.630 121.750 SOURCE4 10 1.0295 +cy-n3-cy 70.040 90.870 SOURCE4 10 0.5777 +cy-n3-hn 46.250 112.120 SOURCE4 9 1.9058 +f -n3-f 67.710 102.220 SOURCE2 4 0.7562 +f -n3-hn 50.780 99.800 SOURCE2 1 0.0000 +hn-n3-hn 41.300 107.130 SOURCE3 44 1.9687 +hn-n3-i 35.430 109.980 SOURCE3 2 0.0000 +hn-n3-n1 52.050 110.170 HF/6-31G* 1 +hn-n3-n2 51.400 115.940 SOURCE3 1 +hn-n3-n3 50.160 103.980 SOURCE3 18 1.8593 +hn-n3-n4 50.870 106.400 SOURCE3 5 0.5863 +hn-n3-n 51.020 106.570 SOURCE3 6 1.0767 +hn-n3-na 50.320 107.890 SOURCE3 1 +hn-n3-nh 50.440 107.390 SOURCE3 11 1.6294 +hn-n3-no 50.250 104.780 SOURCE3 3 1.1126 +hn-n3-o 53.140 113.320 SOURCE3 3 4.3945 +hn-n3-oh 53.080 101.110 SOURCE3 4 0.9921 +hn-n3-os 51.670 100.920 SOURCE3 6 0.7295 +hn-n3-p2 42.850 120.260 SOURCE3 1 +hn-n3-p3 41.820 116.890 SOURCE3 9 3.8816 +hn-n3-p4 43.440 113.050 SOURCE3 2 0.0000 +hn-n3-p5 44.280 113.680 SOURCE3 6 2.1781 +hn-n3-s4 53.750 108.930 SOURCE3 7 1.7819 +hn-n3-s 52.560 109.470 SOURCE3 1 +hn-n3-s6 58.300 109.330 SOURCE4 86 0.9610 +hn-n3-sh 54.580 108.670 SOURCE3 3 2.5025 +hn-n3-ss 54.880 109.850 SOURCE3 5 2.3215 +hn-n3-sy 55.880 109.490 SOURCE4 278 0.7897 +i -n3-i 60.040 111.270 SOURCE3 1 0.0000 +n1-n3-n1 72.400 113.210 HF/6-31G* 1 +n2-n3-n2 71.820 118.730 SOURCE3 1 +n2-n3-o 74.130 114.910 SOURCE3 1 +n3-n3-n3 69.570 105.710 SOURCE3 3 0.3561 +n4-n3-n4 69.040 113.480 SOURCE3 1 0.0000 +n4-n3-nh 70.910 107.140 SOURCE3 1 +na-n3-na 69.210 112.000 SOURCE3 1 +nh-n3-nh 70.750 107.150 SOURCE3 1 0.0000 +n -n3-n 70.250 110.550 SOURCE3 1 0.0000 +no-n3-no 67.040 115.260 SOURCE3 1 0.0000 +oh-n3-oh 72.790 107.180 SOURCE3 1 0.0000 +o -n3-o 71.890 126.140 SOURCE3 1 +o -n3-p2 66.640 117.020 SOURCE3 1 +o -n3-p4 65.880 116.650 SOURCE3 1 +o -n3-s4 81.710 114.090 SOURCE3 1 +o -n3-s6 87.090 113.800 SOURCE3 1 +o -n3-s 78.520 119.810 SOURCE3 1 +os-n3-os 70.790 106.520 SOURCE3 1 0.0000 +p2-n3-p2 60.890 130.130 SOURCE3 1 +p3-n3-p3 61.530 118.740 SOURCE3 3 3.3755 +p4-n3-p4 63.370 116.350 SOURCE3 1 +p5-n3-p5 63.830 119.420 SOURCE3 1 0.0000 +s4-n3-s4 96.310 120.020 SOURCE3 1 0.0000 +s4-n3-s6 99.300 120.950 SOURCE3 1 +s6-n3-s6 101.380 126.130 SOURCE3 1 0.0000 +sh-n3-sh 98.100 118.630 SOURCE3 1 0.0000 +sh-n3-ss 98.150 119.670 SOURCE3 1 +s -n3-s 90.470 131.360 SOURCE3 1 0.0000 +ss-n3-ss 98.680 119.570 SOURCE3 1 0.0000 +br-n4-br 65.140 114.820 SOURCE3 1 0.0000 +br-n4-hn 41.380 108.440 SOURCE3 7 0.5630 +c1-n4-c1 65.530 113.870 SOURCE3 1 0.0000 +c1-n4-hn 48.620 110.190 SOURCE3 7 1.0847 +c2-n4-c2 63.010 112.580 SOURCE3 1 0.0000 +c2-n4-c3 63.100 110.960 SOURCE4 13 2.4632 +c2-n4-hn 46.430 111.360 SOURCE3 13 1.2672 +c3-n4-c3 62.840 110.640 SOURCE3 13 1.3060 +c3-n4-ca 63.610 110.400 SOURCE4 46 1.4643 +c3-n4-cc 62.840 111.090 SOURCE4 7 0.7065 +c3-n4-cl 62.270 108.040 SOURCE3 3 0.0000 +c3-n4-hn 46.190 110.110 SOURCE3 100 1.3136 +c3-n4-n3 66.730 108.720 SOURCE3 2 0.0000 +c3-n4-n4 63.720 114.070 SOURCE3 4 0.0000 +c3-n4-n 66.200 109.260 SOURCE4 7 1.9859 +c3-n4-nh 64.760 111.730 SOURCE3 1 0.0000 +c3-n4-no 65.250 109.080 SOURCE3 1 0.0000 +c3-n4-o 67.250 111.660 SOURCE3 1 0.0000 +c3-n4-oh 65.900 113.730 SOURCE3 1 0.0000 +c3-n4-os 67.380 107.420 SOURCE3 3 3.5920 +c3-n4-p2 56.830 112.520 SOURCE3 1 0.0000 +c3-n4-p3 58.790 110.730 SOURCE3 3 2.1084 +c3-n4-p5 59.350 113.220 SOURCE3 3 0.4021 +c3-n4-s4 72.410 108.230 SOURCE3 3 0.4195 +c3-n4-s6 73.090 111.560 SOURCE3 3 1.8851 +c3-n4-s 74.940 113.550 SOURCE3 1 0.0000 +c3-n4-sh 74.840 115.810 SOURCE3 1 0.0000 +c3-n4-ss 75.510 113.680 SOURCE3 3 1.1405 +ca-n4-ca 63.210 114.480 SOURCE3 1 0.0000 +ca-n4-hn 47.540 108.520 SOURCE3 5 1.1693 +c -n4-c 61.500 108.610 SOURCE3 1 0.0000 +c -n4-hn 44.680 110.860 SOURCE3 10 1.0073 +cl-n4-cl 60.960 114.910 SOURCE3 1 0.0000 +cl-n4-hn 42.500 108.870 SOURCE3 7 0.7719 +f -n4-f 70.470 109.050 SOURCE3 1 0.0000 +f -n4-hn 51.670 108.390 SOURCE3 4 0.0000 +hn-n4-hn 40.520 108.110 SOURCE3 208 1.4126 +hn-n4-i 36.440 108.720 SOURCE3 7 1.2717 +hn-n4-n1 51.790 109.390 HF/6-31G* 1 +hn-n4-n2 42.290 109.680 SOURCE3 19 0.6266 +hn-n4-n3 49.850 110.400 SOURCE3 11 0.7307 +hn-n4-n4 48.090 108.660 SOURCE3 18 1.2967 +hn-n4-n 49.590 109.080 SOURCE3 13 1.6047 +hn-n4-na 49.430 109.380 SOURCE3 25 1.0758 +hn-n4-nh 48.360 109.920 SOURCE3 12 0.7304 +hn-n4-no 49.190 104.380 SOURCE3 2 0.0000 +hn-n4-o 52.090 109.260 SOURCE3 6 2.1203 +hn-n4-oh 51.120 108.090 SOURCE3 6 1.6728 +hn-n4-os 50.150 109.390 SOURCE3 10 1.4403 +hn-n4-p2 37.700 110.500 SOURCE3 25 1.0664 +hn-n4-p3 39.300 109.890 SOURCE3 10 2.3870 +hn-n4-p4 37.650 111.330 SOURCE3 3 0.0000 +hn-n4-p5 40.530 110.000 SOURCE3 10 1.0282 +hn-n4-py 37.420 117.890 SOURCE3 8 0.0000 +hn-n4-s4 46.920 110.100 SOURCE3 6 0.8471 +hn-n4-s 51.970 106.890 SOURCE3 6 1.0775 +hn-n4-s6 48.900 108.940 SOURCE3 10 0.5715 +hn-n4-sh 52.260 108.560 SOURCE3 6 0.8535 +hn-n4-ss 52.080 109.170 SOURCE3 10 0.8455 +i -n4-i 58.990 118.490 SOURCE3 1 0.0000 +n1-n4-n1 72.690 110.670 HF/6-31G* 1 +n2-n4-n2 59.430 108.640 SOURCE3 1 0.0000 +n3-n4-n3 69.790 111.070 SOURCE3 1 0.0000 +n4-n4-n4 65.210 115.490 SOURCE3 1 0.0000 +na-n4-na 66.270 119.600 SOURCE3 1 0.0000 +nh-n4-nh 67.830 109.380 SOURCE3 1 0.0000 +n -n4-n 66.680 118.620 SOURCE3 1 0.0000 +oh-n4-oh 72.250 108.190 SOURCE3 1 0.0000 +o -n4-o 70.280 120.970 SOURCE3 1 0.0000 +os-n4-os 72.460 104.400 SOURCE3 1 0.0000 +p2-n4-p2 55.970 113.910 SOURCE3 2 0.0000 +p3-n4-p3 56.000 121.380 SOURCE3 1 0.0000 +p5-n4-p5 61.270 107.020 SOURCE3 1 0.0000 +py-n4-py 73.000 69.790 SOURCE3 2 0.0000 +s4-n4-s4 87.700 115.430 SOURCE3 1 +s6-n4-s6 92.770 109.510 SOURCE3 1 0.0000 +sh-n4-sh 96.690 112.590 SOURCE3 1 0.0000 +s -n4-s 90.880 124.550 SOURCE3 1 0.0000 +ss-n4-ss 98.130 109.200 SOURCE3 1 0.0000 +br-na-br 60.550 123.000 SOURCE3 1 +br-na-c2 63.610 100.480 SOURCE3 2 1.0536 +br-na-ca 57.150 124.810 SOURCE3 1 +br-na-cc 57.160 124.620 SOURCE3 3 0.5348 +br-na-cd 57.160 124.620 SOURCE3 3 same_as_br-na-cc +br-na-nc 59.860 119.420 SOURCE3 4 1.6703 +br-na-nd 59.860 119.420 SOURCE3 4 same_as_br-na-nc +br-na-os 63.920 104.990 SOURCE3 1 0.0000 +br-na-p2 59.980 121.010 SOURCE3 1 +br-na-pc 60.360 120.260 SOURCE3 3 2.1456 +br-na-pd 60.360 120.260 SOURCE3 3 same_as_br-na-pc +br-na-ss 79.050 112.280 SOURCE3 1 0.0000 +c1-na-c1 67.200 117.200 SOURCE3 1 +c1-na-c2 64.320 125.200 SOURCE3 1 +c1-na-ca 66.540 120.570 SOURCE3 1 +c1-na-cc 65.820 121.350 SOURCE3 6 0.6517 +c1-na-cd 65.820 121.350 SOURCE3 6 0.6517 +c1-na-nc 68.270 120.240 SOURCE3 4 1.6849 +c1-na-nd 68.270 120.240 SOURCE3 4 same_as_c1-na-nc +c1-na-os 70.240 106.960 SOURCE3 2 0.0000 +c1-na-p2 60.440 122.250 SOURCE3 1 +c1-na-pc 61.100 121.480 SOURCE3 3 2.1681 +c1-na-pd 61.100 121.480 SOURCE3 3 same_as_c1-na-pc +c1-na-ss 78.330 118.300 SOURCE3 1 0.0000 +c2-na-c2 67.800 110.370 SOURCE3 6 0.5121 +c2-na-c3 64.230 117.200 SOURCE3 2 0.0000 +c2-na-ca 64.550 125.330 SOURCE4 7 0.5648 +c2-na-cc 63.980 125.750 SOURCE3 10 1.5856 +c2-na-cd 63.980 125.750 SOURCE3 10 1.5856 +c2-na-cl 63.280 101.010 SOURCE3 2 1.5799 +c2-na-f 68.640 103.110 SOURCE3 1 0.0000 +c2-na-hn 47.620 119.280 SOURCE3 14 6.6027 +c2-na-i 58.980 106.740 SOURCE3 1 0.0000 +c2-na-n1 66.270 124.810 HF/6-31G* 1 +c2-na-n2 65.800 125.000 SOURCE3 1 +c2-na-n3 64.640 124.800 SOURCE3 1 +c2-na-n4 65.190 121.320 SOURCE3 1 +c2-na-n 65.630 124.700 SOURCE3 1 +c2-na-na 65.140 124.600 SOURCE3 1 +c2-na-nc 67.270 121.140 SOURCE4 5 1.0225 +c2-na-nd 67.600 119.950 SOURCE3 4 same_as_c2-na-nc +c2-na-nh 65.040 124.980 SOURCE3 1 +c2-na-no 64.340 124.200 SOURCE3 1 +c2-na-o 68.210 125.900 SOURCE3 1 +c2-na-oh 65.800 123.900 SOURCE3 1 +c2-na-os 68.530 110.330 SOURCE3 4 3.2172 +c2-na-p2 60.200 122.140 SOURCE3 1 +c2-na-p3 58.910 126.100 SOURCE3 1 +c2-na-p4 64.460 125.000 SOURCE3 1 +c2-na-p5 60.390 125.100 SOURCE3 1 +c2-na-pc 60.800 121.560 SOURCE3 3 1.6252 +c2-na-pd 60.800 121.560 SOURCE3 3 same_as_c2-na-pc +c2-na-s4 73.870 124.900 SOURCE3 1 +c2-na-s6 76.240 124.400 SOURCE3 1 +c2-na-s 74.540 125.800 SOURCE3 1 +c2-na-sh 76.230 125.100 SOURCE3 1 +c2-na-ss 78.900 115.530 SOURCE3 5 1.4036 +c3-na-c3 60.720 125.590 SOURCE3 1 0.0000 +c3-na-ca 63.150 124.360 SOURCE3 5 4.2557 +c3-na-cc 62.560 125.090 SOURCE3 18 1.2138 +c3-na-cd 62.560 125.090 SOURCE3 18 1.2138 +c3-na-cp 63.760 119.460 SOURCE4 7 0.4108 +c3-na-n2 65.480 120.050 SOURCE4 5 0.8795 +c3-na-n 67.370 112.680 SOURCE4 12 0.5122 +c3-na-nc 65.740 120.460 SOURCE3 8 2.1625 +c3-na-nd 65.740 120.460 SOURCE3 8 2.1625 +c3-na-os 68.910 104.390 SOURCE3 3 1.2017 +c3-na-p2 59.290 123.120 SOURCE3 1 +c3-na-pc 59.960 122.110 SOURCE3 3 2.8504 +c3-na-pd 59.960 122.110 SOURCE3 3 same_as_c3-na-pc +c3-na-sh 80.220 110.280 SOURCE3 1 +c3-na-ss 79.610 110.870 SOURCE3 3 0.8260 +ca-na-ca 66.980 120.090 SOURCE4 321 1.7366 +ca-na-cc 68.460 113.150 SOURCE3 18 9.8644 +ca-na-cd 68.460 113.150 SOURCE3 18 9.8644 +ca-na-cl 57.170 124.790 SOURCE3 1 +ca-na-cp 65.880 120.960 SOURCE4 20 1.2820 +ca-na-cx 63.070 124.090 SOURCE4 12 1.8167 +ca-na-f 65.510 116.400 SOURCE3 1 +ca-na-hn 47.630 125.590 SOURCE4 437 1.1893 +ca-na-i 55.210 121.620 SOURCE3 1 +ca-na-n2 68.210 119.850 SOURCE4 6 1.2043 +ca-na-n4 66.370 120.190 SOURCE3 1 +ca-na-n 67.340 122.000 SOURCE3 1 +ca-na-na 66.290 123.760 SOURCE3 1 +ca-na-nb 68.180 122.160 SOURCE4 7 0.8543 +ca-na-nc 69.270 117.850 SOURCE3 6 3.6536 +ca-na-nd 69.270 117.850 SOURCE3 6 same_as_ca-na-nc +ca-na-nh 66.140 124.330 SOURCE4 7 1.3855 +ca-na-o 71.140 119.990 SOURCE4 51 1.2671 +ca-na-oh 66.690 124.080 SOURCE3 1 +ca-na-os 69.700 109.460 SOURCE3 1 0.0000 +ca-na-p2 59.660 125.850 SOURCE3 1 +ca-na-p3 59.650 124.380 SOURCE3 1 +ca-na-p4 65.120 124.970 SOURCE3 1 +ca-na-p5 61.240 123.300 SOURCE3 1 +ca-na-pc 61.050 122.130 SOURCE3 3 2.2393 +ca-na-pd 61.050 122.130 SOURCE3 3 same_as_ca-na-pc +ca-na-py 57.370 140.880 SOURCE3 2 0.0000 +ca-na-s4 76.640 117.230 SOURCE3 1 +ca-na-s6 77.900 120.690 SOURCE3 1 +ca-na-s 75.010 125.640 SOURCE3 1 +ca-na-sh 76.630 125.440 SOURCE3 1 +ca-na-ss 74.880 129.910 SOURCE4 8 0.1449 +cc-na-cc 68.940 109.900 SOURCE3 109 1.5547 +cc-na-cd 63.880 128.010 SOURCE3 1 0.0000 +cc-na-ce 63.050 126.610 SOURCE4 8 0.5158 +cc-na-cl 57.100 124.610 SOURCE3 3 0.5208 +cc-na-f 64.600 118.030 SOURCE3 4 0.3081 +cc-na-hn 46.990 125.660 SOURCE4 549 1.5224 +cc-na-i 54.340 125.700 SOURCE3 6 0.7821 +cc-na-n2 66.830 122.960 SOURCE3 15 0.9350 +cc-na-n4 65.900 120.310 SOURCE3 10 3.4394 +cc-na-n 66.520 123.190 SOURCE3 13 0.3010 +cc-na-na 65.910 123.430 SOURCE3 23 0.2088 +cc-na-nc 70.180 113.020 SOURCE3 38 2.2867 +cc-na-nd 66.370 126.350 SOURCE4 94 1.1249 +cc-na-nh 66.230 122.250 SOURCE3 19 0.2010 +cc-na-no 65.400 121.780 SOURCE3 9 0.3521 +cc-na-o 69.010 125.210 SOURCE3 10 0.0124 +cc-na-oh 66.670 122.380 SOURCE3 10 0.1570 +cc-na-os 67.340 115.740 SOURCE3 41 5.4093 +cc-na-p2 59.490 125.860 SOURCE3 14 2.2993 +cc-na-p3 59.280 125.250 SOURCE3 8 0.1998 +cc-na-p4 64.080 127.730 SOURCE3 7 3.6077 +cc-na-p5 60.690 124.700 SOURCE3 13 1.4225 +cc-na-s4 75.240 121.030 SOURCE3 10 0.5589 +cc-na-s6 77.180 122.190 SOURCE3 10 0.9634 +cc-na-s 74.800 125.660 SOURCE3 8 0.1880 +cc-na-sh 76.830 123.960 SOURCE3 10 0.3424 +cc-na-ss 76.340 124.220 SOURCE4 8 0.1585 +cd-na-cd 68.940 109.900 SOURCE3 109 1.5547 +cd-na-cl 57.100 124.610 SOURCE3 3 same_as_cc-na-cl +cd-na-f 64.600 118.030 SOURCE3 4 0.3081 +cd-na-hn 47.070 125.220 SOURCE4 312 1.1426 +cd-na-i 54.340 125.700 SOURCE3 6 0.7821 +cd-na-n2 66.830 122.960 SOURCE3 15 0.9350 +cd-na-n4 65.900 120.310 SOURCE3 10 3.4394 +cd-na-n 66.520 123.190 SOURCE3 13 0.3010 +cd-na-na 65.910 123.430 SOURCE3 23 0.2088 +cd-na-nc 66.510 125.820 SOURCE4 30 1.6776 +cd-na-nd 70.180 113.020 SOURCE3 38 2.2867 +cd-na-nh 66.230 122.250 SOURCE3 19 0.2010 +cd-na-no 65.400 121.780 SOURCE3 9 0.3521 +cd-na-o 69.010 125.210 SOURCE3 10 0.0124 +cd-na-oh 66.670 122.380 SOURCE3 10 0.1570 +cd-na-os 65.210 123.420 SOURCE4 7 2.3824 +cd-na-p2 59.490 125.860 SOURCE3 14 2.2993 +cd-na-p3 59.280 125.250 SOURCE3 8 0.1998 +cd-na-p4 64.080 127.730 SOURCE3 7 same_as_cc-na-p4 +cd-na-p5 60.690 124.700 SOURCE3 13 1.4225 +cd-na-s4 75.240 121.030 SOURCE3 10 0.5589 +cd-na-s6 77.180 122.190 SOURCE3 10 0.9634 +cd-na-s 74.800 125.660 SOURCE3 8 0.1880 +cd-na-sh 76.830 123.960 SOURCE3 10 0.3424 +cd-na-ss 77.930 119.180 SOURCE3 36 5.0538 +cl-na-cl 56.330 122.800 SOURCE3 1 +cl-na-nc 59.890 119.360 SOURCE3 4 1.7128 +cl-na-nd 59.890 119.360 SOURCE3 4 same_as_cl-na-nc +cl-na-os 63.040 106.580 SOURCE3 1 0.0000 +cl-na-p2 58.340 121.290 SOURCE3 1 +cl-na-pc 58.780 120.510 SOURCE3 3 2.1985 +cl-na-pd 58.780 120.510 SOURCE3 3 same_as_cl-na-pc +cl-na-ss 77.180 111.910 SOURCE3 1 0.0000 +f -na-f 62.220 120.200 SOURCE3 1 +f -na-nc 66.640 118.050 SOURCE3 4 1.7931 +f -na-nd 66.640 118.050 SOURCE3 4 same_as_f-na-nc +f -na-os 69.150 103.860 SOURCE3 1 0.0000 +f -na-p2 59.680 119.950 SOURCE3 1 +f -na-pc 60.340 119.100 SOURCE3 3 2.3967 +f -na-pd 60.340 119.100 SOURCE3 3 same_as_f-na-pc +f -na-ss 80.160 108.010 SOURCE3 1 0.0000 +hn-na-hn 39.830 116.800 SOURCE3 1 +hn-na-n 50.900 111.260 SOURCE4 5 1.1280 +hn-na-nc 50.000 119.610 SOURCE3 16 1.8079 +hn-na-nd 50.000 119.610 SOURCE3 16 1.8079 +hn-na-os 51.440 101.410 SOURCE3 7 3.0814 +hn-na-p2 40.320 122.520 SOURCE3 1 +hn-na-pc 40.940 121.480 SOURCE3 3 2.9355 +hn-na-pd 40.940 121.480 SOURCE3 3 same_as_hn-na-pc +hn-na-ss 53.460 113.950 SOURCE3 1 0.0000 +i -na-i 58.320 124.200 SOURCE3 1 +i -na-nc 56.940 120.030 SOURCE3 4 2.0032 +i -na-nd 56.940 120.030 SOURCE3 4 same_as_i-na-nc +i -na-os 59.850 109.910 SOURCE3 1 0.0000 +i -na-p2 57.960 122.280 SOURCE3 1 +i -na-pc 58.320 121.400 SOURCE3 3 2.4763 +i -na-pd 58.320 121.400 SOURCE3 3 same_as_i-na-pc +i -na-ss 74.730 118.400 SOURCE3 1 0.0000 +n2-na-n2 70.350 116.710 SOURCE3 1 +n2-na-nc 69.850 119.960 SOURCE3 4 4.5041 +n2-na-nd 69.850 119.960 SOURCE3 4 same_as_n2-na-nc +n2-na-os 70.330 111.530 SOURCE3 1 0.0000 +n2-na-p2 61.200 124.880 SOURCE3 1 +n2-na-pc 62.110 123.180 SOURCE3 3 4.7947 +n2-na-pd 62.110 123.180 SOURCE3 3 same_as_n2-na-pc +n2-na-ss 78.110 124.640 SOURCE3 1 0.0000 +n3-na-n3 65.770 124.000 SOURCE3 1 +n4-na-n4 68.570 111.700 SOURCE3 1 +n4-na-nc 69.090 116.440 SOURCE3 4 3.6604 +n4-na-nd 69.090 116.440 SOURCE3 4 same_as_n4-na-nc +n4-na-os 71.610 102.970 SOURCE3 1 0.0000 +n4-na-p2 60.870 123.560 SOURCE3 1 +n4-na-pc 61.710 121.980 SOURCE3 3 4.4884 +n4-na-pd 61.710 121.980 SOURCE3 3 same_as_n4-na-pc +na-na-na 66.770 123.600 SOURCE3 1 +na-na-nc 69.080 119.640 SOURCE3 4 1.6920 +na-na-nd 69.080 119.640 SOURCE3 4 same_as_na-na-nc +na-na-os 70.250 109.470 SOURCE3 1 0.0000 +na-na-p2 61.690 121.720 SOURCE3 1 +na-na-pc 62.360 120.910 SOURCE3 3 2.3033 +na-na-pd 62.360 120.910 SOURCE3 3 same_as_na-na-pc +na-na-ss 80.370 116.500 SOURCE3 1 0.0000 +nc-na-nc 71.200 117.080 SOURCE3 31 1.8121 +nc-na-nd 69.530 122.770 SOURCE4 5 0.1352 +nc-na-nh 68.820 120.550 SOURCE3 8 1.1436 +nc-na-no 68.190 119.150 SOURCE3 4 1.6049 +nc-na-o 72.040 122.790 SOURCE3 6 1.3154 +nc-na-oh 69.710 119.220 SOURCE3 4 1.7201 +nc-na-os 68.300 119.650 SOURCE3 4 1.5019 +nc-na-p2 62.600 119.990 SOURCE3 4 3.6009 +nc-na-p3 62.200 120.070 SOURCE3 4 3.7188 +nc-na-p4 68.140 119.770 SOURCE3 3 0.3747 +nc-na-p5 63.880 118.950 SOURCE3 4 3.1194 +nc-na-pc 63.450 118.660 SOURCE3 27 1.5082 +nc-na-s4 77.870 119.200 SOURCE3 4 2.3841 +nc-na-s6 80.300 119.240 SOURCE3 4 2.2262 +nc-na-s 77.910 122.260 SOURCE3 4 0.9173 +nc-na-sh 80.100 120.500 SOURCE3 4 1.5016 +nc-na-ss 79.650 120.500 SOURCE3 4 1.5615 +nd-na-nd 71.200 117.080 SOURCE3 31 1.8121 +nd-na-nh 68.820 120.550 SOURCE3 8 same_as_nc-na-nh +nd-na-no 68.190 119.150 SOURCE3 4 same_as_nc-na-no +nd-na-o 72.040 122.790 SOURCE3 6 same_as_nc-na-o +nd-na-oh 69.710 119.220 SOURCE3 4 same_as_nc-na-oh +nd-na-os 68.300 119.650 SOURCE3 4 same_as_nc-na-os +nd-na-p2 62.600 119.990 SOURCE3 4 same_as_nc-na-p2 +nd-na-p3 62.200 120.070 SOURCE3 4 same_as_nc-na-p3 +nd-na-p4 68.140 119.770 SOURCE3 3 same_as_nc-na-p4 +nd-na-p5 63.880 118.950 SOURCE3 4 same_as_nc-na-p5 +nd-na-pd 63.450 118.660 SOURCE3 27 same_as_nc-na-pc +nd-na-s4 77.870 119.200 SOURCE3 4 same_as_nc-na-s4 +nd-na-s6 80.300 119.240 SOURCE3 4 same_as_nc-na-s6 +nd-na-s 77.910 122.260 SOURCE3 4 same_as_nc-na-s +nd-na-sh 80.100 120.500 SOURCE3 4 same_as_nc-na-sh +nd-na-ss 79.650 120.500 SOURCE3 4 same_as_nc-na-ss +nh-na-nh 66.770 123.600 SOURCE3 1 +nh-na-os 69.650 111.370 SOURCE3 1 0.0000 +nh-na-p2 61.900 120.860 SOURCE3 1 +nh-na-pc 62.500 120.380 SOURCE3 6 1.3513 +nh-na-pd 62.500 120.380 SOURCE3 6 same_as_nh-na-pc +nh-na-ss 81.840 112.350 SOURCE3 2 5.2951 +n -na-n 67.780 123.800 SOURCE3 1 +n -na-nc 69.610 119.850 SOURCE3 4 1.6156 +n -na-nd 69.610 119.850 SOURCE3 4 same_as_n-na-nc +no-na-no 65.220 122.800 SOURCE3 1 +no-na-os 70.300 106.550 SOURCE3 1 0.0000 +no-na-pc 62.140 120.110 SOURCE3 3 2.0821 +no-na-pd 62.140 120.110 SOURCE3 3 same_as_no-na-pc +n -na-os 72.340 104.710 SOURCE3 1 0.0000 +no-na-ss 80.360 114.950 SOURCE3 1 0.0000 +n -na-p2 61.990 121.350 SOURCE3 1 +n -na-pc 62.650 120.640 SOURCE3 3 2.0168 +n -na-pd 62.650 120.640 SOURCE3 3 same_as_n-na-pc +n -na-ss 80.800 116.100 SOURCE3 1 0.0000 +oh-na-oh 68.130 122.200 SOURCE3 1 +oh-na-p2 62.330 120.760 SOURCE3 1 +oh-na-pc 63.000 119.990 SOURCE3 3 2.1734 +oh-na-pd 63.000 119.990 SOURCE3 3 same_as_oh-na-pc +oh-na-ss 82.110 113.040 SOURCE3 1 0.0000 +o -na-o 74.030 126.200 SOURCE3 1 +o -na-os 70.760 118.390 SOURCE3 1 0.0000 +o -na-p2 62.830 122.800 SOURCE3 1 +o -na-pc 63.490 122.340 SOURCE3 3 1.2908 +o -na-pd 63.490 122.340 SOURCE3 3 same_as_o-na-pc +os-na-os 71.290 104.450 SOURCE3 2 0.0983 +os-na-p2 62.590 117.860 SOURCE3 1 0.0000 +os-na-p3 66.040 104.700 SOURCE3 1 0.0000 +os-na-p5 65.290 111.410 SOURCE3 1 0.0000 +os-na-pc 62.490 119.910 SOURCE3 3 1.9002 +os-na-pd 62.490 119.910 SOURCE3 3 same_as_os-na-pc +os-na-s4 82.020 105.880 SOURCE3 2 0.0000 +os-na-s6 82.010 112.000 SOURCE3 2 0.0000 +os-na-ss 82.680 109.640 SOURCE3 3 4.1395 +p2-na-p2 60.320 120.910 SOURCE3 1 +p2-na-p3 59.150 124.800 SOURCE3 1 +p2-na-p5 60.140 123.990 SOURCE3 1 +p2-na-pc 60.660 120.720 SOURCE3 3 0.2407 +p2-na-pd 60.660 120.720 SOURCE3 3 same_as_p2-na-pc +p2-na-s4 74.880 122.470 SOURCE3 1 +p2-na-s6 76.310 122.500 SOURCE3 1 +p2-na-s 75.690 121.850 SOURCE3 1 +p2-na-sh 76.680 121.750 SOURCE3 1 +p2-na-ss 76.380 121.880 SOURCE3 1 +p3-na-p3 58.510 126.600 SOURCE3 1 +p3-na-pc 59.780 123.320 SOURCE3 3 4.1781 +p3-na-pd 59.780 123.320 SOURCE3 3 same_as_p3-na-pc +p5-na-p5 60.590 124.600 SOURCE3 1 +p5-na-pc 60.760 122.690 SOURCE3 3 3.6738 +p5-na-pd 60.760 122.690 SOURCE3 3 same_as_p5-na-pc +p5-na-ss 78.220 118.520 SOURCE3 1 0.0000 +pc-na-pc 60.940 120.780 SOURCE3 27 1.6457 +pc-na-s4 75.520 121.510 SOURCE3 3 2.7242 +pc-na-s6 76.990 121.550 SOURCE3 3 2.7065 +pc-na-s 76.170 121.470 SOURCE3 3 1.0668 +pc-na-sh 77.280 121.080 SOURCE3 3 1.8942 +pc-na-ss 76.970 121.200 SOURCE3 3 1.9295 +pd-na-pd 60.940 120.780 SOURCE3 27 same_as_pc-na-pc +pd-na-s4 75.520 121.510 SOURCE3 3 same_as_pc-na-s4 +pd-na-s6 76.990 121.550 SOURCE3 3 same_as_pc-na-s6 +pd-na-s 76.170 121.470 SOURCE3 3 same_as_pc-na-s +pd-na-sh 77.280 121.080 SOURCE3 3 same_as_pc-na-sh +pd-na-ss 76.970 121.200 SOURCE3 3 same_as_pc-na-ss +py-na-py 76.600 78.250 SOURCE3 1 0.0000 +s4-na-s4 92.990 124.200 SOURCE3 1 +s4-na-s6 99.310 112.860 SOURCE3 1 +s4-na-ss 99.570 111.920 SOURCE3 1 0.0000 +s6-na-s6 96.930 123.200 SOURCE3 1 +s6-na-ss 98.410 119.100 SOURCE3 1 0.0000 +sh-na-sh 96.720 124.600 SOURCE3 1 +sh-na-ss 98.710 118.790 SOURCE3 1 0.0000 +s -na-s 93.790 126.000 SOURCE3 1 +s -na-ss 100.150 112.490 SOURCE3 1 0.0000 +ss-na-ss 100.760 113.240 SOURCE3 2 6.6084 +sy-na-sy 96.930 123.200 SOURCE3 1 +ca-nb-ca 68.590 115.860 SOURCE3 46 1.1645 +ca-nb-cp 68.010 118.040 SOURCE4 58 0.7819 +ca-nb-cq 68.010 118.040 SOURCE4 58 same as ca-nb-cp +ca-nb-nb 69.370 118.890 SOURCE3 10 0.6031 +cp-nb-nb 68.790 121.110 SOURCE4 12 0.4315 +nb-nb-nb 70.440 121.040 SOURCE3 1 0.0000 +br-n -br 66.590 116.200 SOURCE3 1 0.0000 +br-n -c 61.850 120.770 SOURCE3 5 2.6390 +br-n -ca 62.070 118.190 SOURCE3 1 +br-n -cc 62.340 118.190 SOURCE3 1 same_as_br-n-cd +br-n -cd 62.340 118.190 SOURCE3 1 0.0000 +c1-n -c1 73.520 102.690 SOURCE3 1 +c1-n -ca 65.900 118.880 SOURCE3 1 +c1-n -cc 67.020 118.880 SOURCE3 1 same_as_c1-n-cd +c1-n -cd 67.020 118.880 SOURCE3 1 0.0000 +c2-n -c2 65.180 116.750 SOURCE3 1 0.0000 +c2-n -c3 63.060 119.980 SOURCE4 23 2.3373 +c2-n -ca 64.880 116.540 SOURCE3 1 +c2-n -cc 65.850 116.540 SOURCE3 1 same_as_c2-n-cd +c2-n -cd 65.850 116.540 SOURCE3 1 0.0000 +c2-n -hn 47.330 118.360 SOURCE4 40 1.8005 +c3-n -c3 63.130 115.560 SOURCE4 392 2.0191 +c3-n -ca 62.760 119.960 SOURCE4 165 2.0808 +c3-n -cc 63.380 120.810 SOURCE4 172 1.6565 +c3-n -cd 63.240 121.340 SOURCE4 95 1.0297 +c3-n -cy 62.510 117.110 SOURCE4 49 1.0344 +c3-n -hn 46.040 116.780 SOURCE3 39 2.1985 +c3-n -n2 64.890 121.680 SOURCE4 52 1.3175 +c3-n -n 66.400 114.820 SOURCE4 9 0.7008 +c3-n -nc 66.990 115.190 SOURCE4 41 0.8150 +c3-n -nd 66.870 115.310 SOURCE4 7 0.9993 +c3-n -oh 66.880 113.050 SOURCE4 31 0.8144 +c3-n -os 66.990 112.650 SOURCE4 16 1.5399 +c3-n -sy 76.610 121.270 SOURCE4 5 1.1298 +ca-n -ca 64.310 117.390 SOURCE4 39 1.6465 +ca-n -cc 64.270 121.000 SOURCE4 16 1.8986 +ca-n -cd 68.060 107.900 SOURCE4 18 0.3512 +ca-n -cl 61.550 117.720 SOURCE3 1 +ca-n -f 64.620 114.920 SOURCE3 1 +ca-n -hn 47.360 115.940 SOURCE4 537 1.8890 +ca-n -i 56.580 119.300 SOURCE3 1 +ca-n -n2 65.720 122.170 SOURCE4 5 0.2545 +ca-n -n4 64.150 122.980 SOURCE3 1 +ca-n -n 66.300 118.540 SOURCE4 21 0.3399 +ca-n -na 66.330 119.310 SOURCE4 16 0.3168 +ca-n -nc 68.180 114.630 SOURCE4 5 0.3030 +ca-n -nd 68.570 113.030 SOURCE3 1 same_as_ca-n-nc +ca-n -nh 66.600 116.450 SOURCE3 1 +ca-n -p2 62.890 112.320 SOURCE3 1 +ca-n -p3 58.640 125.110 SOURCE3 1 +ca-n -s4 75.900 118.400 SOURCE3 1 +ca-n -s6 78.480 117.320 SOURCE3 1 +ca-n -ss 78.660 116.600 SOURCE3 1 +c -n -c1 68.470 117.040 SOURCE3 1 0.0000 +c -n -c2 65.090 122.150 SOURCE3 9 5.1016 +c -n -c3 63.920 121.350 SOURCE3 54 2.3808 +c3-nc-cd 67.600 109.510 SOURCE3 9 5.4142 +c -n -c 65.330 127.140 SOURCE4 514 2.0111 +c -n -ca 64.290 123.710 SOURCE3 10 3.8159 +ca-nc-ca 70.730 109.950 SOURCE3 1 +ca-nc-cd 72.670 104.240 SOURCE4 187 1.2216 +ca-nc-n 73.700 104.690 SOURCE3 1 +ca-nc-na 74.610 102.630 SOURCE4 13 0.2570 +ca-nc-os 73.070 104.500 SOURCE4 9 0.1740 +ca-nc-ss 85.860 116.290 SOURCE3 1 +c -n -cc 65.240 124.190 SOURCE3 57 2.2262 +c -nc-ca 66.430 120.660 SOURCE3 1 +cc-n -cc 68.800 108.920 SOURCE3 11 0.3167 +cc-nc-cc 68.600 110.190 SOURCE3 1 0.0000 +cc-nc-cd 70.480 107.470 SOURCE3 26 5.4053 +c -nc-cd 66.550 120.320 SOURCE4 76 0.9196 +cc-n -cl 62.010 117.720 SOURCE3 1 same_as_cd-n-cl +cc-nc-na 73.380 102.970 SOURCE3 1 0.0000 +cc-nc-nd 72.540 107.940 SOURCE3 6 1.4052 +c -n -cd 65.240 124.190 SOURCE3 57 2.2262 +cd-nc-cd 68.020 119.060 SOURCE4 7 0.1559 +cd-nc-n 69.430 118.060 SOURCE4 60 1.8266 +cd-nc-na 74.240 103.730 SOURCE3 122 2.3292 +cd-nc-nc 72.470 106.430 SOURCE4 9 0.7064 +cd-nc-os 73.170 104.300 SOURCE4 58 1.0231 +cd-nc-ss 88.980 108.340 SOURCE4 33 1.3882 +c -n -ce 62.210 131.830 SOURCE4 146 1.3048 +cc-n -f 65.610 114.920 SOURCE3 1 same_as_cd-n-f +cc-n -hn 48.080 118.710 SOURCE4 170 2.2963 +cc-n -i 56.610 119.300 SOURCE3 1 same_as_cd-n-i +c -n -cl 62.720 116.350 SOURCE4 11 0.6829 +cc-n -n2 70.090 110.870 SOURCE3 1 same_as_cd-n-n2 +cc-n -n 66.530 121.370 SOURCE3 1 same_as_cd-n-n +cc-n -na 67.870 117.570 SOURCE3 1 same_as_cd-n-na +cc-n -nc 70.120 111.950 SOURCE4 13 0.6972 +cc-n -nh 67.300 117.520 SOURCE3 1 same_as_cd-n-nh +cc-n -no 66.400 115.920 SOURCE3 1 same_as_cd-n-no +cc-n -o 70.070 120.540 SOURCE3 1 same_as_cd-n-o +cc-n -oh 67.320 118.150 SOURCE3 1 same_as_cd-n-oh +cc-n -os 68.060 115.560 SOURCE3 1 same_as_cd-n-os +cc-n -p2 63.340 112.320 SOURCE3 1 same_as_cd-n-p2 +cc-n -p3 59.020 125.110 SOURCE3 1 same_as_cd-n-p3 +cc-n -p5 61.710 121.000 SOURCE3 1 same_as_cd-n-p5 +cc-n -s4 76.360 118.400 SOURCE3 1 same_as_cd-n-s4 +cc-n -s6 79.070 117.320 SOURCE3 1 same_as_cd-n-s6 +cc-n -s 76.920 118.290 SOURCE3 1 same_as_cd-n-s +cc-n -sh 78.020 119.130 SOURCE3 1 same_as_cd-n-sh +cc-n -ss 79.250 116.600 SOURCE3 2 same_as_cd-n-ss +c -n -cx 64.220 122.070 SOURCE4 11 1.9478 +c -n -cy 72.260 94.230 SOURCE4 270 1.3777 +cd-n -cd 68.800 108.920 SOURCE3 11 same_as_cc-n-cc +cd-n -cl 62.010 117.720 SOURCE3 1 0.0000 +cd-n -f 65.610 114.920 SOURCE3 1 0.0000 +cd-n -hn 47.860 119.820 SOURCE4 106 1.1020 +cd-n -i 56.610 119.300 SOURCE3 1 0.0000 +cd-n -n2 70.090 110.870 SOURCE3 1 0.0000 +cd-n -n 66.530 121.370 SOURCE3 1 0.0000 +cd-n -na 67.870 117.570 SOURCE3 1 0.0000 +cd-n -nd 69.680 113.030 SOURCE3 1 same_as_cc-n-nc +cd-n -nh 67.300 117.520 SOURCE3 1 0.0000 +cd-n -no 66.400 115.920 SOURCE3 1 0.0000 +cd-n -o 70.070 120.540 SOURCE3 1 0.0000 +cd-n -oh 67.320 118.150 SOURCE3 1 0.0000 +cd-n -os 68.060 115.560 SOURCE3 1 0.0000 +cd-n -p2 63.340 112.320 SOURCE3 1 0.0000 +cd-n -p3 59.020 125.110 SOURCE3 1 0.0000 +cd-n -p5 61.710 121.000 SOURCE3 1 0.0000 +cd-n -s4 76.360 118.400 SOURCE3 1 0.0000 +cd-n -s6 79.070 117.320 SOURCE3 1 0.0000 +cd-n -s 76.920 118.290 SOURCE3 1 0.0000 +cd-n -sh 78.020 119.130 SOURCE3 1 0.0000 +cd-n -ss 79.250 116.600 SOURCE3 2 1.8318 +ce-n -cy 64.680 111.970 SOURCE4 142 2.1245 +c -n -f 68.300 108.630 SOURCE3 3 4.6785 +cf-n -cy 64.910 110.790 SOURCE4 10 1.1677 +c -n -hn 49.210 118.460 SOURCE3 157 2.4094 +c -n -i 56.340 120.380 SOURCE3 5 2.1600 +cl-n -cl 63.240 111.690 SOURCE3 1 0.0000 +c -n -n2 68.060 120.590 SOURCE3 9 3.2410 +c -n -n3 67.130 120.430 SOURCE3 5 0.9481 +c -n -n4 68.850 112.320 SOURCE3 5 1.2622 +c -n -n 68.180 118.420 SOURCE3 10 2.8922 +c -n -na 68.250 119.200 SOURCE3 11 2.3032 +na-nc-nd 75.970 105.470 SOURCE3 6 0.6349 +c -n -nc 67.170 125.230 SOURCE4 72 2.1204 +nc-nc-nd 73.150 111.150 SOURCE3 3 same_as_nc-nd-nd +c -n -nd 67.140 124.930 SOURCE4 12 2.2148 +nd-nc-os 74.420 107.220 SOURCE3 3 0.4707 +c -n -nh 68.020 117.810 SOURCE4 21 1.5935 +c -n -no 66.470 118.160 SOURCE3 4 5.4870 +c -n -o 71.640 118.900 SOURCE3 9 5.4085 +c -n -oh 69.530 113.390 SOURCE3 6 1.3345 +c -n -os 69.600 113.140 SOURCE3 7 3.0839 +c -n -p2 60.460 124.560 SOURCE3 8 3.6907 +c -n -p3 59.910 122.540 SOURCE3 9 4.4802 +c -n -p4 60.710 123.440 SOURCE3 1 0.0000 +c -n -p5 60.230 128.500 SOURCE4 6 0.5353 +c -n -pc 60.840 122.230 SOURCE3 3 2.8787 +c -n -pd 60.840 122.230 SOURCE3 3 same_as_c-n-pc +c -n -s4 76.060 120.410 SOURCE3 4 3.1760 +c -n -s6 77.030 125.010 SOURCE4 13 1.6314 +c -n -s 74.720 126.550 SOURCE3 3 4.3365 +c -n -sh 78.300 119.540 SOURCE3 4 1.7681 +c -n -ss 78.430 120.370 SOURCE3 7 1.4450 +c -n -sy 77.090 124.810 SOURCE4 51 1.0517 +cx-n -hn 46.260 118.580 SOURCE4 5 0.3288 +cx-n -os 97.400 54.040 SOURCE3 1 0.0000 +cy-n -hn 45.340 119.000 SOURCE4 65 1.3840 +c3-nd-cc 67.600 109.510 SOURCE3 9 same_as_c3-nc-cd +ca-nd-ca 70.730 109.950 SOURCE3 1 same_as_ca-nc-ca +ca-nd-cc 72.240 105.470 SOURCE4 250 2.4919 +ca-nd-n 73.580 104.690 SOURCE3 1 same_as_ca-nc-n +ca-nd-na 74.060 104.160 SOURCE3 1 same_as_ca-nc-na +ca-nd-nc 73.550 108.410 SOURCE4 9 0.1575 +ca-nd-os 73.130 104.340 SOURCE3 1 same_as_ca-nc-os +ca-nd-ss 85.860 116.290 SOURCE3 1 same_as_ca-nc-ss +c -nd-ca 65.700 120.660 SOURCE3 1 same_as_c-nc-ca +c -nd-cc 65.710 120.680 SOURCE4 62 1.4340 +cc-nd-cc 68.900 116.040 SOURCE4 10 0.2861 +cc-nd-cd 71.090 105.630 SOURCE4 1214 2.1301 +cc-nd-n 73.800 104.150 SOURCE3 4 same_as_cd-nc-n +cc-nd-na 74.240 103.730 SOURCE3 122 2.3292 +cc-nd-nd 71.970 107.920 SOURCE4 346 1.6831 +cc-nd-os 72.920 105.010 SOURCE4 58 0.4186 +cc-nd-ss 89.270 107.640 SOURCE4 12 0.4724 +cd-nd-cd 70.890 103.170 SOURCE4 5 0.0317 +cd-nd-na 73.380 102.970 SOURCE3 1 same_as_cc-nc-na +cd-nd-nc 72.540 107.940 SOURCE3 6 1.4052 +na-nd-nc 75.970 105.470 SOURCE3 6 0.6349 +nc-nd-nd 73.100 111.300 SOURCE4 58 0.2082 +nc-nd-os 74.420 107.220 SOURCE3 3 same_as_nd-nc-os +c1-ne-ca 60.080 152.480 SOURCE4 8 1.5840 +c1-ne-cg 66.000 140.000 SOURCE2 1 0.0000 +c2-ne-ca 66.060 120.920 SOURCE4 53 1.9651 +c2-ne-ce 67.330 118.170 SOURCE3 3 1.2374 +c2-ne-cg 68.360 123.580 SOURCE4 12 0.8560 +c2-ne-n2 74.560 113.310 SOURCE3 1 +c2-ne-ne 69.170 110.860 SOURCE3 7 4.5874 +c2-ne-p2 63.870 134.030 SOURCE3 1 +c2-ne-pe 62.610 120.520 SOURCE3 8 8.1381 +c2-ne-px 63.660 117.750 SOURCE3 5 0.8581 +c2-ne-py 66.630 117.040 SOURCE3 3 1.4398 +c2-ne-sx 77.140 111.980 SOURCE3 3 0.4090 +c2-ne-sy 77.530 120.970 SOURCE4 6 0.2394 +ca-ne-cf 65.630 121.760 SOURCE4 9 1.9872 +ca-ne-n2 69.660 114.270 SOURCE4 9 0.4600 +ca-ne-nf 69.710 115.050 SOURCE4 22 0.7409 +ca-ne-o 71.100 113.960 SOURCE3 3 1.1253 +ca-ne-p2 65.650 118.090 SOURCE3 1 0.0000 +ca-ne-s 83.220 120.110 SOURCE3 1 0.0000 +c -ne-c2 67.860 118.530 SOURCE3 3 3.2058 +ce-ne-n2 71.160 111.190 SOURCE3 1 0.0000 +ce-ne-o 72.260 112.160 SOURCE3 1 0.0000 +ce-ne-p2 66.250 117.020 SOURCE3 1 0.0000 +ce-ne-s 84.980 116.280 SOURCE3 1 0.0000 +cg-ne-n1 71.710 120.200 SOURCE2 1 0.0000 +cg-ne-n2 73.160 113.390 SOURCE3 1 0.0000 +cg-ne-o 74.430 114.700 SOURCE2 1 0.0000 +cg-ne-p2 66.960 119.570 SOURCE3 1 0.0000 +cg-ne-s 86.420 117.700 SOURCE3 1 0.0000 +c -ne-sy 78.040 116.050 SOURCE4 6 1.2661 +n2-ne-n2 78.590 107.220 SOURCE3 1 +n2-ne-ne 70.940 110.720 SOURCE3 9 6.1488 +n2-ne-o 78.090 114.100 SOURCE3 1 0.0000 +n2-ne-p2 72.370 109.660 SOURCE3 1 +n2-ne-pe 66.510 112.150 SOURCE3 7 6.5273 +n2-ne-px 65.740 115.970 SOURCE3 3 1.9854 +n2-ne-py 69.010 114.600 SOURCE3 3 2.9261 +n2-ne-s 90.200 115.900 SOURCE3 1 0.0000 +n2-ne-sx 80.750 107.290 SOURCE3 1 0.0000 +n2-ne-sy 82.850 111.210 SOURCE3 1 0.0000 +ne-ne-o 72.280 110.450 SOURCE3 10 1.8535 +ne-ne-p2 67.420 114.390 SOURCE3 6 4.0528 +ne-ne-s 85.550 115.950 SOURCE3 6 3.4604 +o -ne-o 76.910 124.090 SOURCE3 2 8.7534 +o -ne-pe 61.880 132.320 SOURCE3 11 23.9559 +o -ne-px 68.040 110.620 SOURCE3 1 0.0000 +o -ne-py 71.120 110.790 SOURCE3 4 1.6818 +o -ne-s 91.120 117.190 SOURCE3 2 0.0225 +o -ne-sx 80.740 108.920 SOURCE3 1 0.0000 +o -ne-sy 83.600 111.340 SOURCE3 1 0.0000 +p2-ne-pe 65.270 116.810 SOURCE3 1 0.0000 +p2-ne-px 62.490 128.350 SOURCE3 1 0.0000 +p2-ne-py 65.650 123.470 SOURCE3 1 0.0000 +p2-ne-sx 80.480 112.120 SOURCE3 1 0.0000 +p2-ne-sy 81.800 115.730 SOURCE3 1 0.0000 +pe-ne-s 83.520 115.730 SOURCE3 1 0.0000 +px-ne-s 78.540 131.840 SOURCE3 1 0.0000 +py-ne-s 86.300 116.180 SOURCE3 4 3.7135 +s -ne-s 109.960 120.870 SOURCE3 1 0.0000 +s -ne-sx 101.960 112.960 SOURCE3 1 0.0000 +s -ne-sy 102.420 119.630 SOURCE3 1 0.0000 +c1-nf-ca 63.220 137.740 SOURCE3 1 same_as_c1-ne-ca +c1-nf-ch 66.000 140.000 SOURCE2 1 same_as_c1-ne-cg +c2-nf-ca 66.690 118.670 SOURCE3 2 same_as_c2-ne-ca +c2-nf-cf 67.330 118.170 SOURCE3 3 same_as_c2-ne-ce +c2-nf-n2 74.560 113.310 SOURCE3 1 same_as_c2-ne-n2 +c2-nf-nf 69.170 110.860 SOURCE3 7 same_as_c2-ne-ne +c2-nf-p2 63.870 134.030 SOURCE3 1 same_as_c2-ne-p2 +c2-nf-pf 62.610 120.520 SOURCE3 8 same_as_c2-ne-pe +c2-nf-px 63.660 117.750 SOURCE3 5 same_as_c2-ne-px +c2-nf-py 66.630 117.040 SOURCE3 3 same_as_c2-ne-py +c2-nf-sx 77.140 111.980 SOURCE3 3 same_as_c2-ne-sx +c2-nf-sy 79.580 114.810 SOURCE3 3 same_as_c2-ne-sy +ca-nf-ce 65.450 122.300 SOURCE4 6 1.8938 +ca-nf-n2 70.020 113.110 SOURCE3 2 same_as_ca-ne-n2 +ca-nf-ne 69.660 115.190 SOURCE4 22 0.6536 +ca-nf-o 71.100 113.960 SOURCE3 3 same_as_ca-ne-o +ca-nf-p2 65.650 118.090 SOURCE3 1 same_as_ca-ne-p2 +ca-nf-s 83.220 120.110 SOURCE3 1 same_as_ca-ne-s +c -nf-c2 67.770 118.530 SOURCE3 3 same_as_c-ne-c2 +cf-nf-n2 71.160 111.190 SOURCE3 1 same_as_ce-ne-n2 +cf-nf-o 72.260 112.160 SOURCE3 1 same_as_ce-ne-o +cf-nf-p2 66.250 117.020 SOURCE3 1 same_as_ce-ne-p2 +cf-nf-s 84.980 116.280 SOURCE3 1 same_as_ce-ne-s +ch-nf-n1 71.710 120.200 SOURCE2 1 same_as_cg-ne-n1 +ch-nf-n2 73.160 113.390 SOURCE3 1 same_as_cg-ne-n2 +ch-nf-o 74.430 114.700 SOURCE2 1 same_as_cg-ne-o +ch-nf-p2 66.960 119.570 SOURCE3 1 same_as_cg-ne-p2 +ch-nf-s 86.420 117.700 SOURCE3 1 same_as_cg-ne-s +f -n -f 67.900 102.980 SOURCE3 1 0.0000 +n2-nf-n2 78.590 107.220 SOURCE3 1 same_as_n2-ne-n2 +n2-nf-nf 70.940 110.720 SOURCE3 9 same_as_n2-ne-ne +n2-nf-o 78.090 114.100 SOURCE3 1 same_as_n2-ne-o +n2-nf-p2 72.370 109.660 SOURCE3 1 same_as_n2-ne-p2 +n2-nf-pf 66.510 112.150 SOURCE3 7 same_as_n2-ne-pe +n2-nf-px 65.740 115.970 SOURCE3 3 same_as_n2-ne-px +n2-nf-py 69.010 114.600 SOURCE3 3 same_as_n2-ne-py +n2-nf-s 90.200 115.900 SOURCE3 1 same_as_n2-ne-s +n2-nf-sx 80.750 107.290 SOURCE3 1 same_as_n2-ne-sx +n2-nf-sy 82.850 111.210 SOURCE3 1 same_as_n2-ne-sy +nf-nf-o 72.280 110.450 SOURCE3 10 same_as_ne-ne-o +nf-nf-p2 67.420 114.390 SOURCE3 6 same_as_ne-ne-p2 +nf-nf-s 85.550 115.950 SOURCE3 6 same_as_ne-ne-s +o -nf-o 76.910 124.090 SOURCE3 2 same_as_o-ne-o +o -nf-pf 61.880 132.320 SOURCE3 11 same_as_o-ne-pe +o -nf-px 68.040 110.620 SOURCE3 1 same_as_o-ne-px +o -nf-py 71.120 110.790 SOURCE3 4 same_as_o-ne-py +o -nf-s 91.120 117.190 SOURCE3 2 same_as_o-ne-s +o -nf-sx 80.740 108.920 SOURCE3 1 same_as_o-ne-sx +o -nf-sy 83.600 111.340 SOURCE3 1 same_as_o-ne-sy +p2-nf-pf 65.270 116.810 SOURCE3 1 same_as_p2-ne-pe +p2-nf-px 62.490 128.350 SOURCE3 1 same_as_p2-ne-px +p2-nf-py 65.650 123.470 SOURCE3 1 same_as_p2-ne-py +p2-nf-sx 80.480 112.120 SOURCE3 1 same_as_p2-ne-sx +p2-nf-sy 81.800 115.730 SOURCE3 1 same_as_p2-ne-sy +pf-nf-s 83.520 115.730 SOURCE3 1 same_as_pe-ne-s +px-nf-s 78.540 131.840 SOURCE3 1 same_as_px-ne-s +py-nf-s 86.300 116.180 SOURCE3 4 same_as_py-ne-s +s -nf-s 109.960 120.870 SOURCE3 1 same_as_s-ne-s +s -nf-sx 101.960 112.960 SOURCE3 1 same_as_s-ne-sx +s -nf-sy 102.420 119.630 SOURCE3 1 same_as_s-ne-sy +br-nh-br 67.090 106.270 SOURCE3 1 +br-nh-ca 62.040 111.880 SOURCE3 1 0.0000 +br-nh-hn 42.110 101.560 SOURCE3 1 0.0000 +c1-nh-c1 68.330 116.980 SOURCE3 1 0.0000 +c1-nh-c2 66.360 122.710 SOURCE4 5 1.0077 +c1-nh-ca 66.220 122.360 SOURCE3 3 1.2016 +c1-nh-hn 49.550 117.300 SOURCE4 8 0.7120 +c2-nh-c2 65.540 124.500 SOURCE4 43 1.7515 +c2-nh-c3 63.170 123.710 SOURCE3 8 3.5348 +c2-nh-ca 64.590 127.340 SOURCE4 97 2.4321 +c2-nh-cc 64.990 125.770 SOURCE4 6 1.4868 +c2-nh-cd 64.840 126.330 SOURCE4 5 0.9167 +c2-nh-cx 63.080 124.440 SOURCE4 10 1.6817 +c2-nh-hn 49.620 114.890 SOURCE4 1000 1.4571 +c2-nh-n2 68.360 120.000 SOURCE4 33 1.1823 +c2-nh-n3 67.570 116.980 SOURCE4 14 1.4183 +c2-nh-no 66.090 125.630 SOURCE4 7 0.7554 +c2-nh-oh 69.450 112.510 SOURCE4 12 1.1687 +c2-nh-os 69.270 112.930 SOURCE4 6 0.3945 +c2-nh-sy 78.160 121.130 SOURCE4 10 0.5133 +c3-nh-c3 63.530 114.440 SOURCE4 523 2.1428 +c3-nh-ca 64.560 117.770 SOURCE3 8 1.7521 +c3-nh-cc 63.650 121.180 SOURCE3 1 0.0000 +c3-nh-cd 64.170 119.220 SOURCE4 162 2.4515 +c3-nh-cf 63.620 119.920 SOURCE4 20 1.8571 +c3-nh-cz 63.010 125.510 SOURCE4 12 0.5177 +c3-nh-hn 46.460 114.950 SOURCE3 19 2.4787 +c3-nh-n2 67.890 112.350 SOURCE3 9 4.0058 +c3-nh-n 67.100 111.710 SOURCE4 6 2.4251 +c3-nh-na 66.920 112.430 SOURCE4 8 1.4219 +c3-nh-p2 60.930 123.350 SOURCE3 1 0.0000 +c3-nh-sy 78.350 116.120 SOURCE4 13 1.2830 +ca-nh-ca 64.340 127.460 SOURCE3 2 0.0002 +ca-nh-cc 63.730 129.910 SOURCE4 29 1.3269 +ca-nh-cd 63.880 129.310 SOURCE4 9 1.5610 +ca-nh-cl 62.010 113.150 SOURCE3 1 0.0000 +ca-nh-cx 63.110 123.630 SOURCE4 36 0.5899 +ca-nh-f 67.900 106.090 SOURCE3 3 1.0660 +ca-nh-hn 49.080 116.130 SOURCE4 1780 1.2853 +ca-nh-i 55.550 117.830 SOURCE3 1 0.0000 +ca-nh-n1 69.370 117.130 HF/6-31G* 1 +ca-nh-n2 67.820 121.110 SOURCE4 19 0.9700 +ca-nh-n3 68.180 114.210 SOURCE3 6 2.2412 +ca-nh-n4 68.560 108.940 SOURCE3 5 0.6562 +ca-nh-n 68.070 116.150 SOURCE4 12 0.8135 +ca-nh-na 68.580 114.540 SOURCE3 8 0.7807 +ca-nh-nh 68.490 114.870 SOURCE3 6 2.1432 +ca-nh-no 69.190 113.920 SOURCE3 4 2.9561 +ca-nh-o 69.640 121.920 SOURCE3 2 3.9630 +ca-nh-oh 69.150 112.800 SOURCE3 1 0.0000 +ca-nh-os 69.930 110.170 SOURCE3 3 0.6448 +ca-nh-p2 61.620 125.270 SOURCE3 8 5.1798 +ca-nh-p3 60.110 125.700 SOURCE3 3 5.7796 +ca-nh-p4 61.180 124.010 SOURCE3 3 2.5810 +ca-nh-p5 61.760 125.610 SOURCE3 3 0.5287 +ca-nh-s4 78.630 115.620 SOURCE3 3 0.3434 +ca-nh-s6 77.920 123.530 SOURCE4 33 2.0385 +ca-nh-s 75.150 122.540 SOURCE3 3 2.7001 +ca-nh-sh 78.190 121.410 SOURCE3 1 0.0000 +ca-nh-ss 78.160 121.500 SOURCE3 3 2.6255 +ca-nh-sy 76.750 125.260 SOURCE4 41 1.7517 +cc-nh-cx 63.320 122.820 SOURCE4 42 1.1841 +cc-nh-hn 48.860 117.160 SOURCE3 11 2.6137 +cc-nh-n2 68.230 119.660 SOURCE4 5 1.3903 +cc-nh-sy 77.480 122.910 SOURCE4 23 1.2029 +cd-nh-cx 62.500 126.090 SOURCE4 16 2.3269 +cd-nh-hn 48.860 117.160 SOURCE3 11 2.6137 +ce-nh-hn 48.340 115.620 SOURCE4 187 1.0421 +ce-nh-o 66.820 129.430 SOURCE3 1 0.0000 +ce-nh-sy 80.450 112.970 SOURCE4 7 1.0636 +cf-nh-hn 48.620 115.620 SOURCE4 16 1.3549 +cf-nh-o 67.070 129.430 SOURCE3 1 same_as_ce-nh-o +cl-nh-cl 62.930 106.600 SOURCE3 1 +cl-nh-hn 43.080 104.140 SOURCE3 1 0.0000 +cx-nh-cx 86.530 62.020 SOURCE4 45 0.6189 +cx-nh-hn 45.790 118.890 SOURCE4 8 0.1391 +cz-nh-hn 48.790 121.240 SOURCE4 40 0.5682 +f -nh-f 66.930 101.700 SOURCE3 1 0.0000 +f -nh-hn 49.800 101.230 SOURCE3 1 0.0000 +hn-nh-hn 40.050 114.850 SOURCE4 1108 2.0811 +hn-nh-i 36.550 107.570 SOURCE3 1 0.0000 +hn-nh-n1 52.310 110.570 HF/6-31G* 1 +hn-nh-n2 50.080 118.220 SOURCE4 75 2.3319 +hn-nh-n3 50.050 109.120 SOURCE3 5 2.3680 +hn-nh-n4 49.690 104.400 SOURCE3 3 0.5056 +hn-nh-n 50.890 107.960 SOURCE4 16 1.2025 +hn-nh-na 50.950 107.910 SOURCE3 26 1.5528 +hn-nh-nh 50.320 110.640 SOURCE4 8 1.3390 +hn-nh-no 50.990 109.930 SOURCE4 7 0.2027 +hn-nh-o 52.990 116.450 SOURCE3 2 0.6063 +hn-nh-oh 51.130 106.550 SOURCE4 8 0.4590 +hn-nh-os 51.510 104.760 SOURCE3 3 0.4883 +hn-nh-p2 42.970 118.180 SOURCE3 21 3.6927 +hn-nh-p3 41.930 116.190 SOURCE3 3 3.0539 +hn-nh-p4 43.250 112.600 SOURCE3 3 0.8237 +hn-nh-p5 43.730 115.260 SOURCE3 3 0.9168 +hn-nh-s4 54.500 107.480 SOURCE3 3 1.3960 +hn-nh-s 51.650 114.370 SOURCE3 1 0.0000 +hn-nh-s6 55.730 109.980 SOURCE4 29 0.7478 +hn-nh-sh 54.760 112.250 SOURCE3 1 0.0000 +hn-nh-ss 54.360 113.890 SOURCE3 3 1.4030 +hn-nh-sy 54.780 111.230 SOURCE4 62 1.1413 +i -nh-i 59.800 115.820 SOURCE3 1 +n1-nh-n1 75.130 106.710 HF/6-31G* 1 +n2-nh-n2 70.760 117.500 SOURCE3 2 1.1907 +n2-nh-n3 69.630 115.540 SOURCE3 1 0.0000 +n2-nh-o 70.400 126.060 SOURCE3 1 0.0000 +n3-nh-n3 69.520 110.980 SOURCE3 1 0.0000 +n4-nh-n4 68.150 108.360 SOURCE3 1 0.0000 +na-nh-na 70.140 112.010 SOURCE3 1 0.0000 +hn-n -hn 39.730 117.850 SOURCE3 15 2.3694 +nh-nh-nh 70.070 112.230 SOURCE3 1 0.0000 +hn-n -i 36.080 117.240 SOURCE3 2 0.4435 +hn-n -n2 49.620 118.330 SOURCE3 5 2.2377 +hn-n -n3 48.690 117.220 SOURCE4 37 1.3737 +hn-n -n4 48.900 112.680 SOURCE3 3 1.9746 +hn-n -n 50.140 113.120 SOURCE3 7 3.2954 +hn-n -na 50.400 113.550 SOURCE3 8 1.9324 +hn-n -nc 50.760 115.240 SOURCE4 10 0.4966 +hn-n -nh 49.740 113.130 SOURCE4 12 1.2125 +hn-n -no 48.710 110.110 SOURCE3 1 0.0000 +hn-n -o 53.830 116.320 SOURCE3 2 0.0175 +n -nh-o 72.070 115.630 SOURCE3 1 +hn-n -oh 50.330 110.710 SOURCE4 46 1.1278 +no-nh-no 72.070 108.550 SOURCE3 1 0.0000 +hn-n -os 50.520 109.820 SOURCE4 12 0.6996 +hn-n -p2 41.490 118.050 SOURCE3 7 3.0564 +hn-n -p3 40.240 119.630 SOURCE3 2 0.0000 +hn-n -p4 41.880 115.710 SOURCE3 1 0.0000 +hn-n -p5 43.060 113.200 SOURCE4 6 1.0341 +hn-n -s4 52.120 112.460 SOURCE3 1 0.0000 +hn-n -s 52.060 114.920 SOURCE3 2 0.0260 +hn-n -s6 54.500 112.180 SOURCE4 6 0.6101 +hn-n -sh 53.400 114.910 SOURCE3 1 0.0000 +hn-n -ss 53.620 115.600 SOURCE3 3 0.6414 +hn-n -sy 54.450 112.340 SOURCE4 38 0.6039 +oh-nh-oh 72.150 106.270 SOURCE3 1 +o -nh-o 72.240 128.060 SOURCE3 1 +os-nh-os 72.410 105.270 SOURCE3 1 +p2-nh-p2 61.230 127.330 SOURCE3 2 2.7857 +p3-nh-p3 59.950 125.080 SOURCE3 1 +p5-nh-p5 65.370 112.760 SOURCE3 1 +s4-nh-s4 100.210 112.390 SOURCE3 1 +s6-nh-s6 99.870 120.270 SOURCE3 1 +sh-nh-sh 99.730 119.000 SOURCE3 1 +s -nh-s 95.590 118.730 SOURCE3 1 0.0000 +ss-nh-ss 99.620 119.250 SOURCE3 1 +i -n -i 60.660 118.200 SOURCE3 1 0.0000 +n2-n -n2 70.160 116.890 SOURCE3 1 0.0000 +n3-n -n3 68.020 117.940 SOURCE3 1 0.0000 +n4-n -n4 68.420 112.690 SOURCE3 1 0.0000 +na-n -na 69.610 117.380 SOURCE3 1 0.0000 +nc-n -nc 71.080 116.410 SOURCE3 1 0.0000 +nc-n -p2 63.760 117.210 SOURCE3 1 +nc-n -pc 63.550 117.210 SOURCE3 1 0.0000 +nd-n -nd 70.860 116.410 SOURCE3 1 same_as_nc-n-nc +nd-n -p2 63.720 117.210 SOURCE3 1 same_as_nc-n-p2 +nd-n -pd 63.510 117.210 SOURCE3 1 same_as_nc-n-pc +nh-n -nh 69.100 115.180 SOURCE3 1 0.0000 +n -n -n 69.890 114.620 SOURCE3 1 0.0000 +no-n -no 68.520 108.660 SOURCE3 1 0.0000 +br-no-o 58.480 113.190 SOURCE3 2 0.0000 +c1-no-o 71.340 116.630 SOURCE3 6 0.0000 +c2-no-o 69.870 116.870 SOURCE3 8 0.4200 +c3-no-o 66.960 116.560 SOURCE3 6 0.3959 +ca-no-o 68.740 118.100 SOURCE3 10 1.1524 +cc-no-o 70.340 117.520 SOURCE4 198 0.6255 +cl-no-o 61.610 115.080 SOURCE3 2 0.0000 +c -no-o 67.100 115.260 SOURCE3 1 +hn-no-o 55.310 115.490 SOURCE3 2 0.0000 +oh-n -oh 72.050 107.260 SOURCE3 1 0.0000 +i -no-o 54.600 116.310 SOURCE3 2 0.0000 +n1-no-o 73.780 115.000 HF/6-31G* 1 +n2-no-o 65.790 115.100 SOURCE2 2 2.4000 +n3-no-o 72.010 115.560 SOURCE3 6 0.6427 +n4-no-o 72.870 109.000 SOURCE3 2 0.0000 +na-no-o 72.240 115.490 SOURCE3 18 0.5640 +nh-no-o 74.080 115.710 SOURCE3 8 0.4811 +n -no-o 71.670 115.410 SOURCE3 8 0.3748 +no-no-o 59.920 112.380 SOURCE3 4 0.0000 +o -n -o 73.390 128.610 SOURCE3 3 1.0626 +o -no-o 77.150 125.130 SOURCE4 461 0.7605 +o -no-oh 74.090 114.700 SOURCE3 2 0.0000 +o -no-os 73.710 114.010 SOURCE3 8 0.9778 +o -no-p2 64.840 117.380 SOURCE3 20 0.8083 +o -no-p3 61.420 116.780 SOURCE3 6 0.4929 +o -no-p4 60.600 116.640 SOURCE3 6 0.0089 +o -no-p5 61.770 116.690 SOURCE3 8 0.4507 +o -no-s4 72.320 114.490 SOURCE3 6 0.5674 +o -no-s6 73.140 114.390 SOURCE3 6 0.8311 +o -no-s 81.060 119.810 SOURCE3 4 0.0042 +o -no-sh 79.650 116.100 SOURCE3 2 0.0000 +o -no-ss 78.810 115.580 SOURCE3 6 0.5860 +os-n -os 72.280 106.530 SOURCE3 1 0.0000 +p2-n -p2 61.200 119.620 SOURCE3 1 +p3-n -p3 62.850 108.730 SOURCE3 3 0.2591 +p4-n -p4 64.210 108.550 SOURCE3 1 +p5-n -p5 67.920 99.990 SOURCE3 1 +pc-n -pc 60.950 119.620 SOURCE3 1 0.0000 +pd-n -pd 60.950 119.620 SOURCE3 1 same_as_pc-n-pc +s4-n -s4 97.760 113.750 SOURCE3 1 0.0000 +s6-n -s6 99.030 119.680 SOURCE3 1 0.0000 +sh-n -sh 98.560 119.030 SOURCE3 1 0.0000 +s -n -s 93.680 126.000 SOURCE3 1 +ss-n -ss 99.420 118.490 SOURCE3 1 0.0000 +br-oh-ho 42.150 101.600 SOURCE3 1 0.0000 +c1-oh-ho 50.200 108.760 SOURCE3 1 0.0000 +c2-oh-ho 49.910 108.980 SOURCE3 6 2.2379 +c3-oh-ho 47.090 108.160 SOURCE3 42 1.3034 +ca-oh-ho 48.850 109.470 SOURCE3 7 1.0405 +cc-oh-ho 50.060 106.970 SOURCE4 63 1.4230 +cd-oh-ho 49.840 107.160 SOURCE4 54 1.4035 +ce-oh-ho 49.700 106.840 SOURCE4 23 1.5653 +cf-oh-ho 50.070 107.190 SOURCE4 11 0.9954 +c -oh-ho 51.190 107.370 SOURCE3 34 1.6830 +cl-oh-ho 43.560 102.400 SOURCE2 1 0.0000 +cx-oh-ho 49.640 106.170 SOURCE3 3 0.0644 +cy-oh-ho 47.620 107.320 SOURCE4 5 0.4955 +f -oh-ho 48.470 96.800 SOURCE2 1 0.0000 +ho-oh-ho 41.930 104.800 SOURCE2 1 0.0000 +ho-oh-i 35.670 107.980 SOURCE3 2 0.0000 +ho-oh-n1 52.550 107.810 HF/6-31G* 1 +ho-oh-n2 50.570 102.740 SOURCE3 9 2.1286 +ho-oh-n3 50.610 102.330 SOURCE3 5 1.2591 +ho-oh-n4 49.440 106.630 SOURCE3 3 0.2770 +ho-oh-n 50.460 101.030 SOURCE3 6 1.4086 +ho-oh-na 50.240 103.710 SOURCE3 9 1.2590 +ho-oh-nh 49.970 102.420 SOURCE4 15 0.6819 +ho-oh-no 50.310 102.170 SOURCE3 1 0.0000 +ho-oh-o 47.260 100.870 SOURCE3 1 +ho-oh-oh 49.340 98.720 SOURCE3 2 0.0000 +ho-oh-os 49.580 99.690 SOURCE4 18 0.3384 +ho-oh-p2 44.140 109.450 SOURCE3 8 3.3491 +ho-oh-p3 42.540 110.640 SOURCE3 3 0.5191 +ho-oh-p4 43.670 110.190 SOURCE3 4 0.2372 +ho-oh-p5 44.150 110.140 SOURCE3 92 3.8033 +ho-oh-py 44.390 110.730 SOURCE3 79 1.7835 +ho-oh-s4 54.130 106.760 SOURCE4 9 0.4035 +ho-oh-s 51.720 100.150 SOURCE3 2 0.0000 +ho-oh-s6 57.540 109.200 SOURCE3 13 0.1856 +ho-oh-sh 54.390 106.240 SOURCE3 2 0.0661 +ho-oh-ss 54.540 107.060 SOURCE3 4 0.9967 +ho-oh-sy 55.940 106.410 SOURCE4 33 0.3729 +br-os-br 65.080 110.630 SOURCE3 1 0.0000 +c1-os-c1 66.990 115.020 SOURCE3 1 0.0000 +c1-os-c3 64.470 113.390 SOURCE3 1 0.0000 +c2-os-c2 65.950 113.140 SOURCE3 6 2.1932 +c2-os-c3 64.210 112.090 SOURCE3 7 4.1809 +c2-os-ca 65.430 113.590 SOURCE3 1 0.0000 +c2-os-n2 64.910 118.130 SOURCE3 1 0.0000 +c2-os-na 68.210 103.850 SOURCE3 4 0.6297 +c2-os-os 68.350 102.770 SOURCE3 1 0.0000 +c2-os-p5 61.090 126.370 SOURCE4 7 1.7939 +c2-os-ss 79.830 108.130 SOURCE3 1 0.0000 +c3-os-c3 62.390 112.450 SOURCE4 1293 1.6468 +c3-os-ca 62.270 117.970 SOURCE4 2495 1.4576 +c3-os-cc 62.430 117.580 SOURCE4 118 1.0660 +c3-os-cd 62.560 117.110 SOURCE4 130 1.0230 +c3-os-ce 62.850 115.700 SOURCE4 31 2.2296 +c3-os-cf 62.540 117.850 SOURCE4 6 1.2514 +c3-os-cl 60.430 110.500 SOURCE2 1 0.0000 +c3-os-cy 61.670 115.650 SOURCE4 5 0.2390 +c3-os-i 54.880 113.700 SOURCE3 1 0.0000 +c3-os-n1 66.310 113.500 HF/6-31G* 1 +c3-os-n2 65.920 108.120 SOURCE3 7 0.3048 +c3-os-n3 64.520 110.280 SOURCE4 14 1.9026 +c3-os-n4 64.880 110.500 SOURCE3 3 0.5426 +c3-os-n 65.400 109.520 SOURCE4 14 0.6827 +c3-os-na 64.540 109.910 SOURCE3 9 1.8268 +c3-os-nc 64.800 112.730 SOURCE3 2 1.0358 +c3-os-nd 64.800 112.730 SOURCE3 2 same_as_c3-os-nc +c3-os-nh 65.220 109.690 SOURCE4 8 0.1662 +c3-os-no 63.890 113.800 SOURCE4 42 0.2726 +c3-os-o 65.620 103.000 SOURCE3 1 0.0000 +c3-os-oh 65.240 107.970 SOURCE4 11 0.4333 +c3-os-os 65.890 105.010 SOURCE3 7 0.6328 +c3-os-p2 63.400 115.470 SOURCE3 8 2.6374 +c3-os-p3 60.450 115.970 SOURCE3 3 0.3597 +c3-os-p4 61.300 117.480 SOURCE3 4 0.3850 +c3-os-p5 62.000 118.000 SOURCE3 31 1.2882 +c3-os-py 61.690 117.800 SOURCE3 16 0.9654 +c3-os-s4 77.610 111.500 SOURCE3 6 1.4240 +c3-os-s6 80.000 115.790 SOURCE4 60 1.2588 +c3-os-s 75.020 109.550 SOURCE3 1 0.0000 +c3-os-sh 78.050 112.820 SOURCE3 1 0.0000 +c3-os-ss 76.870 113.190 SOURCE3 3 0.2455 +ca-os-ca 63.310 119.950 SOURCE4 107 1.6535 +ca-os-cc 67.320 106.320 SOURCE4 56 2.1614 +ca-os-cd 66.250 109.770 SOURCE3 6 5.0326 +ca-os-n3 65.390 112.190 SOURCE3 1 0.0000 +ca-os-na 66.470 108.240 SOURCE3 1 0.0000 +ca-os-nc 66.090 113.680 SOURCE3 2 +ca-os-nd 66.090 113.680 SOURCE3 2 +ca-os-p5 61.600 123.420 SOURCE4 54 1.1358 +ca-os-s6 80.940 116.970 SOURCE4 15 0.9514 +c -os-c2 64.910 118.020 SOURCE4 7 0.3666 +c -os-c3 63.630 115.140 SOURCE3 17 1.8967 +c -os-c 64.540 120.640 SOURCE4 7 1.5114 +c -os-ca 63.750 120.870 SOURCE4 257 1.7209 +c -os-cc 64.150 119.620 SOURCE3 5 6.0675 +cc-os-cc 67.250 106.760 SOURCE4 192 0.6652 +cc-os-cd 63.800 118.620 SOURCE4 14 1.9764 +c -os-cd 64.150 119.620 SOURCE3 5 6.0675 +cc-os-na 65.510 111.660 SOURCE3 28 4.1343 +cc-os-nc 68.120 107.230 SOURCE3 6 2.7507 +cc-os-os 66.270 108.470 SOURCE3 2 0.0000 +cc-os-ss 75.750 119.590 SOURCE3 1 0.0000 +c -os-cy 71.750 91.100 SOURCE3 2 0.0155 +cd-os-cd 67.350 106.450 SOURCE4 60 0.9115 +cd-os-na 65.510 111.660 SOURCE3 28 4.1343 +cd-os-nd 68.120 107.230 SOURCE3 6 2.7507 +cd-os-os 66.270 108.470 SOURCE3 2 same_as_cc-os-os +cd-os-ss 75.750 119.590 SOURCE3 1 same_as_cc-os-ss +cl-os-cl 60.450 110.760 SOURCE3 2 0.0000 +c -os-n2 66.950 112.080 SOURCE4 6 0.1154 +c -os-n 66.830 112.100 SOURCE4 6 0.6163 +c -os-oh 66.500 110.500 SOURCE3 1 0.0000 +c -os-os 66.250 110.280 SOURCE4 10 1.3612 +c -os-p5 62.330 122.100 SOURCE4 5 0.5870 +c -os-sy 78.280 113.490 SOURCE3 1 0.0000 +cx-os-cx 85.270 61.820 SOURCE4 107 0.1793 +cx-os-n 88.980 59.990 SOURCE3 1 0.0000 +cx-os-os 90.380 56.520 SOURCE3 2 0.0000 +cy-os-cy 68.810 93.400 SOURCE2 2 1.4000 +f -os-f 63.940 103.300 SOURCE2 1 0.0000 +f -os-os 63.940 109.500 SOURCE2 1 0.0000 +i -os-i 58.060 115.670 SOURCE3 1 0.0000 +n1-os-n1 70.280 117.790 HF/6-31G* 1 +n2-os-n2 68.760 106.830 SOURCE3 1 0.0000 +n2-os-s6 84.320 111.300 SOURCE4 7 0.5651 +n3-os-n3 67.760 104.880 SOURCE3 1 0.0000 +n4-os-n4 65.660 114.680 SOURCE3 1 0.0000 +na-os-na 66.100 109.590 SOURCE3 1 0.0000 +na-os-ss 81.940 104.340 SOURCE3 1 0.0000 +nc-os-nc 68.170 110.400 SOURCE2 1 0.0000 +nc-os-ss 80.210 110.970 SOURCE3 1 0.0000 +nd-os-nd 68.170 110.400 SOURCE2 1 same_as_nc-os-nc +nd-os-ss 80.210 110.970 SOURCE3 1 same_as_nc-os-ss +nh-os-nh 67.810 108.290 SOURCE3 1 0.0000 +n -os-n 68.080 108.310 SOURCE3 1 0.0000 +no-os-no 66.400 111.860 SOURCE3 1 0.0000 +n -os-s6 83.370 113.620 SOURCE4 5 0.0928 +o -os-o 62.760 114.680 SOURCE3 1 0.0000 +p2-os-p2 64.670 120.020 SOURCE3 1 0.0000 +p2-os-p5 67.590 107.860 SOURCE3 1 0.0000 +p3-os-p3 60.040 121.220 SOURCE3 1 0.0000 +p3-os-py 65.620 105.580 SOURCE3 1 0.0000 +p5-os-p5 61.920 126.250 SOURCE3 1 0.0000 +s4-os-s4 99.450 111.630 SOURCE3 1 0.0000 +s6-os-s6 103.740 119.070 SOURCE3 2 0.4318 +sh-os-sh 97.950 118.950 SOURCE3 1 0.0000 +s -os-s 91.270 118.080 SOURCE3 1 0.0000 +ss-os-ss 97.420 115.640 SOURCE3 1 0.0000 +br-p2-br 65.020 108.600 SOURCE3 1 +br-p2-c2 63.020 102.320 SOURCE3 2 0.0146 +br-p2-n2 64.590 103.330 SOURCE3 1 0.0000 +br-p2-o 63.020 110.870 SOURCE3 1 0.0000 +br-p2-p2 63.350 115.460 SOURCE3 4 7.8622 +br-p2-s 82.100 110.520 SOURCE3 1 0.0000 +c1-p2-c1 62.650 99.040 SOURCE3 1 +c1-p2-c2 63.650 101.290 SOURCE3 1 +c1-p2-n2 66.100 101.790 SOURCE3 1 +c1-p2-o 66.040 107.620 SOURCE3 1 +c1-p2-p2 67.310 99.540 SOURCE3 1 +c1-p2-s 82.930 105.900 SOURCE3 1 +c2-p2-c2 64.650 104.500 SOURCE3 1 +c2-p2-c3 61.690 101.900 SOURCE3 4 0.1132 +c2-p2-ca 61.990 101.950 SOURCE3 1 +c2-p2-cl 61.200 102.720 SOURCE3 2 0.0000 +c2-p2-f 66.480 103.470 SOURCE3 2 0.0136 +c2-p2-hp 48.160 97.190 SOURCE3 3 0.0216 +c2-p2-i 54.100 101.940 SOURCE3 2 0.0368 +c2-p2-n2 69.040 99.880 SOURCE3 1 +c2-p2-n3 67.110 101.800 SOURCE3 1 +c2-p2-n4 62.450 98.260 SOURCE3 6 0.1522 +c2-p2-n 65.340 103.280 SOURCE3 4 3.3113 +c2-p2-na 64.790 103.990 SOURCE3 8 1.6834 +c2-p2-nh 65.840 105.170 SOURCE3 8 0.8263 +c2-p2-no 66.990 97.970 SOURCE3 3 0.4175 +c2-p2-o 66.350 115.160 SOURCE3 1 +c2-p2-oh 67.930 102.890 SOURCE3 3 0.8191 +c2-p2-os 69.280 102.120 SOURCE3 4 0.8783 +c2-p2-p2 69.100 99.560 SOURCE3 1 +c2-p2-p3 60.750 99.270 SOURCE3 4 1.1590 +c2-p2-p4 60.850 96.940 SOURCE3 1 +c2-p2-p5 60.620 97.610 SOURCE3 1 +c2-p2-s4 77.420 95.150 SOURCE3 1 +c2-p2-s6 77.560 95.510 SOURCE3 1 +c2-p2-s 85.340 105.530 SOURCE3 1 +c2-p2-sh 81.290 101.490 SOURCE3 3 0.0057 +c2-p2-ss 81.300 101.810 SOURCE3 4 0.5883 +c3-p2-c3 59.710 99.300 SOURCE3 1 +c3-p2-n2 64.420 100.820 SOURCE3 1 0.0000 +c3-p2-o 64.090 106.720 SOURCE3 1 0.0000 +c3-p2-os 65.020 101.340 SOURCE3 1 0.0000 +c3-p2-p2 65.390 100.480 SOURCE3 1 0.0000 +c3-p2-s 80.980 105.680 SOURCE3 1 0.0000 +ca-p2-ca 60.070 99.700 SOURCE3 1 +ca-p2-n2 64.770 100.820 SOURCE3 1 +ca-p2-n 66.610 89.970 SOURCE3 1 +ca-p2-na 66.630 89.210 SOURCE3 1 +ca-p2-o 64.430 106.880 SOURCE3 1 +ca-p2-s 80.490 107.930 SOURCE3 1 +c -p2-c2 62.160 97.300 SOURCE3 1 +c -p2-c 61.190 90.100 SOURCE3 1 +ce-p2-o 64.940 107.440 SOURCE3 1 +ce-p2-s 82.030 105.540 SOURCE3 1 +cf-p2-o 64.940 107.440 SOURCE3 1 same_as_ce-p2-o +cf-p2-s 82.030 105.540 SOURCE3 1 same_as_ce-p2-s +cl-p2-cl 59.120 108.700 SOURCE3 1 +cl-p2-n2 63.020 103.380 SOURCE3 1 0.0000 +cl-p2-o 61.870 110.570 SOURCE3 1 0.0000 +cl-p2-p2 64.880 103.110 SOURCE3 1 0.0000 +cl-p2-s 79.650 110.110 SOURCE3 1 0.0000 +f -p2-f 67.450 107.100 SOURCE3 1 +f -p2-n2 69.660 103.570 SOURCE3 1 0.0000 +f -p2-o 70.010 110.610 SOURCE3 1 0.0000 +f -p2-p2 68.870 103.480 SOURCE3 1 0.0000 +f -p2-s 83.240 114.710 SOURCE3 2 5.2794 +hp-p2-hp 36.510 98.760 SOURCE3 1 +hp-p2-n1 49.670 95.180 SOURCE3 2 1.5708 +hp-p2-n2 51.270 95.540 SOURCE3 19 4.7352 +hp-p2-ne 51.040 100.100 SOURCE3 14 6.1290 +hp-p2-nf 51.040 100.100 SOURCE3 14 same_as_hp-p2-ne +hp-p2-o 51.210 105.580 SOURCE3 1 0.0000 +hp-p2-p2 48.180 101.880 SOURCE3 27 12.9535 +hp-p2-p4 41.290 94.510 SOURCE3 1 0.0000 +hp-p2-p5 42.510 89.070 SOURCE3 1 0.0000 +hp-p2-pe 47.430 97.250 SOURCE3 16 8.8916 +hp-p2-pf 47.430 97.250 SOURCE3 16 same_as_hp-p2-pe +hp-p2-s4 53.260 89.990 SOURCE3 1 0.0000 +hp-p2-s 61.200 102.520 SOURCE3 1 0.0000 +hp-p2-s6 54.080 88.130 SOURCE3 1 0.0000 +i -p2-i 57.140 104.160 SOURCE3 1 +i -p2-n2 55.340 101.770 SOURCE3 1 0.0000 +i -p2-o 53.280 109.510 SOURCE3 1 0.0000 +i -p2-p2 58.360 102.630 SOURCE3 1 0.0000 +i -p2-s 71.170 110.600 SOURCE3 1 0.0000 +n1-p2-n1 74.350 86.220 HF/6-31G* 1 +n2-p2-n2 72.910 98.000 SOURCE3 1 +n2-p2-n3 70.540 100.420 SOURCE3 1 +n2-p2-n4 66.370 93.420 SOURCE3 1 0.0000 +n2-p2-na 68.130 102.030 SOURCE3 1 0.0000 +n2-p2-nh 69.830 101.870 SOURCE3 2 0.8491 +n2-p2-no 69.740 98.120 SOURCE3 1 0.0000 +n2-p2-o 69.560 115.340 SOURCE3 1 +n2-p2-oh 68.760 109.720 SOURCE3 1 0.0000 +n2-p2-os 72.480 102.290 SOURCE3 1 0.0000 +n2-p2-p3 62.580 99.510 SOURCE3 1 0.0000 +n2-p2-p4 61.230 101.730 SOURCE3 1 +n2-p2-p5 63.780 93.680 SOURCE3 1 +n2-p2-s4 78.670 97.830 SOURCE3 1 +n2-p2-s6 78.860 98.140 SOURCE3 1 +n2-p2-s 85.870 112.940 SOURCE3 1 +n2-p2-sh 84.460 100.820 SOURCE3 1 0.0000 +n2-p2-ss 84.230 101.760 SOURCE3 1 0.0000 +n3-p2-n3 67.280 106.300 SOURCE3 1 +n3-p2-o 70.570 106.830 SOURCE3 1 +n3-p2-p2 70.440 100.580 SOURCE3 1 +n3-p2-s 87.340 105.750 SOURCE3 1 +n4-p2-n4 63.300 88.800 SOURCE3 1 +n4-p2-o 65.000 101.360 SOURCE3 1 0.0000 +n4-p2-p2 66.570 96.530 SOURCE3 1 0.0000 +n4-p2-s 81.040 104.980 SOURCE3 1 0.0000 +na-p2-na 64.300 106.100 SOURCE3 1 +na-p2-o 68.270 107.460 SOURCE3 1 0.0000 +na-p2-s 84.570 108.150 SOURCE3 1 0.0000 +ne-p2-o 73.070 107.710 SOURCE3 1 +ne-p2-s 89.700 105.500 SOURCE3 1 +nf-p2-o 73.070 107.710 SOURCE3 1 same_as_ne-p2-o +nf-p2-s 89.700 105.500 SOURCE3 1 same_as_ne-p2-s +nh-p2-nh 67.650 104.000 SOURCE3 1 +nh-p2-o 69.920 108.110 SOURCE3 2 0.6773 +nh-p2-p2 67.910 107.730 SOURCE3 3 3.1678 +nh-p2-s 85.580 109.620 SOURCE3 2 1.7725 +n -p2-n2 69.610 98.850 SOURCE3 1 0.0000 +n -p2-o 69.470 105.080 SOURCE3 1 0.0000 +no-p2-no 67.260 98.200 SOURCE3 1 +no-p2-o 69.400 104.870 SOURCE3 1 0.0000 +no-p2-p2 66.610 108.570 SOURCE3 3 8.2121 +no-p2-s 84.470 109.060 SOURCE3 2 5.4074 +n -p2-p2 68.780 102.120 SOURCE3 1 0.0000 +n -p2-s 83.340 112.340 SOURCE3 1 0.0000 +oh-p2-oh 71.860 100.100 SOURCE3 1 +oh-p2-p2 69.090 107.820 SOURCE3 2 2.6708 +oh-p2-s 87.090 109.750 SOURCE3 1 0.0000 +o -p2-o 70.950 119.960 SOURCE3 1 +o -p2-oh 70.850 110.460 SOURCE3 1 0.0000 +o -p2-os 72.860 108.810 SOURCE3 1 0.0000 +o -p2-p2 68.910 114.230 SOURCE3 1 +o -p2-p3 61.190 106.690 SOURCE3 1 0.0000 +o -p2-p4 61.150 104.370 SOURCE3 1 +o -p2-p5 61.090 104.490 SOURCE3 1 +o -p2-pe 59.000 145.960 SOURCE3 1 +o -p2-pf 59.000 145.960 SOURCE3 1 same_as_o-p2-pe +o -p2-s4 76.220 106.590 SOURCE3 1 +o -p2-s6 77.110 105.040 SOURCE3 1 +o -p2-s 86.500 117.420 SOURCE3 1 +o -p2-sh 82.540 109.600 SOURCE3 1 0.0000 +os-p2-os 75.140 98.300 SOURCE3 1 +os-p2-p2 72.150 101.460 SOURCE3 1 0.0000 +o -p2-ss 82.710 109.600 SOURCE3 1 0.0000 +os-p2-s 88.770 108.470 SOURCE3 3 1.7065 +p2-p2-n2 72.700 97.400 SOURCE3 1 +p2-p2-p3 63.950 101.730 SOURCE3 1 0.0000 +p2-p2-p4 63.280 101.980 SOURCE3 1 +p2-p2-p5 64.100 99.330 SOURCE3 1 +p2-p2-s4 82.350 95.730 SOURCE3 1 +p2-p2-s6 82.540 95.950 SOURCE3 1 +p2-p2-s 87.130 111.280 SOURCE3 1 +p2-p2-sh 81.160 113.940 SOURCE3 3 8.5009 +p3-p2-p3 59.740 101.000 SOURCE3 1 +p3-p2-s 76.850 113.280 SOURCE3 2 6.7035 +p4-p2-s 79.510 103.890 SOURCE3 1 +p5-p2-p5 62.680 89.400 SOURCE3 1 +p5-p2-s 80.520 101.210 SOURCE3 1 +pe-p2-s 87.030 106.350 SOURCE3 1 +pf-p2-s 87.030 106.350 SOURCE3 1 same_as_pe-p2-s +s4-p2-s4 102.320 85.300 SOURCE3 1 +s6-p2-s6 95.800 98.200 SOURCE3 1 +sh-p2-sh 105.800 98.500 SOURCE3 1 +s -p2-s 113.120 106.600 SOURCE3 1 +s -p2-s4 99.570 105.290 SOURCE3 1 +s -p2-s6 99.150 106.930 SOURCE3 1 +s -p2-sh 104.500 110.730 SOURCE3 2 0.0232 +s -p2-ss 103.090 114.140 SOURCE3 4 5.9223 +ss-p2-ss 106.390 97.900 SOURCE3 1 +br-p3-br 65.960 103.540 SOURCE3 1 0.0000 +br-p3-hp 43.060 96.360 SOURCE3 4 0.6701 +c1-p3-c1 61.500 100.500 SOURCE3 1 0.0000 +c1-p3-f 65.100 96.900 SOURCE2 1 0.0000 +c1-p3-hp 44.980 97.670 SOURCE3 2 0.0000 +c2-p3-c2 59.650 101.770 SOURCE3 3 0.0000 +c2-p3-hp 44.060 97.850 SOURCE3 4 0.0000 +c3-p3-c3 59.950 99.660 SOURCE3 40 0.9854 +c3-p3-ca 59.600 101.940 SOURCE3 2 0.0000 +c3-p3-cl 61.420 99.890 SOURCE3 1 0.0000 +c3-p3-f 63.510 97.800 SOURCE2 1 0.0000 +c3-p3-hp 43.910 97.660 SOURCE3 9 0.4096 +c3-p3-n2 63.720 96.550 SOURCE3 2 0.0000 +c3-p3-n3 62.780 101.180 SOURCE3 10 2.2338 +c3-p3-n4 61.660 96.940 SOURCE3 6 0.4815 +c3-p3-n 61.970 101.770 SOURCE3 12 2.4449 +c3-p3-na 62.590 100.170 SOURCE3 4 0.0554 +c3-p3-nh 61.770 104.500 SOURCE3 2 0.0000 +c3-p3-no 62.270 96.980 SOURCE3 2 0.0000 +c3-p3-o 62.860 111.670 SOURCE3 28 5.3387 +c3-p3-oh 64.890 98.210 SOURCE3 2 0.0000 +c3-p3-os 64.330 99.530 SOURCE3 3 1.7678 +c3-p3-p3 57.790 100.310 SOURCE3 18 2.1836 +c3-p3-p5 57.640 100.900 SOURCE3 10 2.7070 +c3-p3-s4 76.740 98.880 SOURCE3 8 6.2235 +c3-p3-s6 76.100 101.180 SOURCE3 12 6.4536 +c3-p3-sh 75.720 98.710 SOURCE3 2 0.0000 +c3-p3-ss 75.730 99.370 SOURCE3 2 0.0000 +ca-p3-ca 60.550 99.860 SOURCE3 1 0.0000 +ca-p3-hp 44.340 97.500 SOURCE3 2 0.0000 +c -p3-c3 60.100 97.060 SOURCE3 3 1.1490 +c -p3-c 58.350 100.900 SOURCE3 1 0.0000 +c -p3-hp 43.390 96.550 SOURCE3 6 0.5223 +cl-p3-cl 62.670 102.820 SOURCE3 1 0.0000 +cl-p3-f 63.640 99.200 SOURCE2 1 0.0000 +cl-p3-hp 44.110 96.300 SOURCE3 3 0.6203 +c -p3-os 70.240 81.320 SOURCE3 1 0.0000 +cx-p3-hp 44.010 95.200 SOURCE2 1 0.0000 +f -p3-f 68.840 97.400 SOURCE2 8 1.6636 +f -p3-hp 48.850 96.410 SOURCE3 2 0.0000 +f -p3-n3 66.890 100.600 SOURCE2 1 0.0000 +f -p3-os 67.790 102.200 SOURCE2 1 0.0000 +f -p3-p3 59.520 97.200 SOURCE2 1 0.0000 +hp-p3-hp 35.200 95.520 SOURCE3 44 2.4200 +hp-p3-i 37.430 96.190 SOURCE3 4 0.6454 +hp-p3-n1 49.970 92.980 HF/6-31G* 1 +hp-p3-n2 46.470 98.280 SOURCE3 10 1.8860 +hp-p3-n3 48.110 94.460 SOURCE3 2 0.0000 +hp-p3-n4 45.300 93.210 SOURCE3 2 0.0000 +hp-p3-n 47.100 95.150 SOURCE3 2 0.0000 +hp-p3-na 46.750 97.270 SOURCE3 12 0.9318 +hp-p3-nh 48.200 94.100 SOURCE3 2 0.0000 +hp-p3-no 46.080 93.060 SOURCE3 2 0.0000 +hp-p3-o 51.150 101.020 SOURCE3 2 0.0000 +hp-p3-oh 49.120 95.950 SOURCE3 2 0.0000 +hp-p3-os 48.580 97.350 SOURCE3 6 2.8326 +hp-p3-p2 40.920 99.110 SOURCE3 16 4.3022 +hp-p3-p3 40.500 95.520 SOURCE3 4 0.0844 +hp-p3-p4 40.370 95.950 SOURCE3 6 0.0489 +hp-p3-p5 40.510 95.540 SOURCE3 2 0.0000 +hp-p3-s4 54.390 95.490 SOURCE3 2 0.0000 +hp-p3-s6 55.380 92.950 SOURCE3 2 0.0000 +hp-p3-sh 53.620 94.210 SOURCE3 2 0.0000 +hp-p3-ss 53.780 94.610 SOURCE3 2 0.0000 +i -p3-i 58.550 105.250 SOURCE3 1 0.0000 +n1-p3-n1 73.380 90.440 HF/6-31G* 1 +n2-p3-n2 64.560 103.460 SOURCE3 1 0.0000 +n3-p3-n3 62.770 113.800 SOURCE3 1 0.0000 +n3-p3-o 68.780 107.100 SOURCE3 4 0.0000 +n3-p3-oh 68.930 98.360 SOURCE3 1 +n4-p3-n4 61.460 100.530 SOURCE3 1 0.0000 +na-p3-na 63.790 106.220 SOURCE3 1 +nh-p3-nh 64.100 109.110 SOURCE3 1 0.0000 +n -p3-n 64.000 104.580 SOURCE3 1 +n -p3-o 68.400 104.990 SOURCE3 4 0.0000 +no-p3-no 63.350 98.330 SOURCE3 1 0.0000 +oh-p3-oh 68.360 104.480 SOURCE3 1 0.0000 +o -p3-o 69.980 122.180 SOURCE3 2 7.8556 +o -p3-p3 56.940 116.740 SOURCE3 14 0.7525 +o -p3-p5 59.320 107.620 SOURCE3 4 0.0000 +o -p3-s4 78.140 110.700 SOURCE3 4 0.7259 +o -p3-s6 79.950 106.660 SOURCE3 6 3.4017 +os-p3-os 67.300 106.650 SOURCE3 1 0.0000 +p2-p3-p2 58.990 103.580 SOURCE3 1 0.0000 +p3-p3-p3 56.870 105.310 SOURCE3 4 3.5864 +p4-p3-p4 58.570 99.090 SOURCE3 1 +p5-p3-p5 58.650 99.100 SOURCE3 1 0.0000 +s4-p3-s4 100.040 98.260 SOURCE3 1 0.0000 +s6-p3-s6 100.770 97.780 SOURCE3 1 0.0000 +sh-p3-sh 93.590 107.580 SOURCE3 1 0.0000 +s -p3-s 87.250 131.320 SOURCE3 1 +ss-p3-ss 93.360 109.240 SOURCE3 1 0.0000 +br-p4-br 65.640 110.410 SOURCE3 1 +br-p4-o 60.420 124.800 SOURCE3 1 +c2-p4-c2 59.340 104.210 SOURCE3 1 +c2-p4-hp 44.230 99.500 SOURCE3 2 0.0000 +c2-p4-o 63.010 113.590 SOURCE3 1 +c3-p4-c3 59.460 102.550 SOURCE3 4 0.0192 +c3-p4-n2 62.470 103.170 SOURCE3 1 +c3-p4-n3 63.130 102.370 SOURCE3 1 0.0000 +c3-p4-n4 60.000 99.570 SOURCE3 1 0.0000 +c3-p4-n 62.290 103.260 SOURCE3 1 0.0000 +c3-p4-na 60.600 117.670 SOURCE3 5 19.0404 +c3-p4-nh 62.860 102.790 SOURCE3 1 0.0000 +c3-p4-no 61.120 99.800 SOURCE3 3 0.2151 +c3-p4-o 61.960 116.440 SOURCE3 25 2.6494 +c3-p4-oh 65.550 98.560 SOURCE3 2 0.4558 +c3-p4-os 65.800 98.010 SOURCE3 2 0.0931 +c3-p4-p2 56.110 109.270 SOURCE3 1 +c3-p4-p3 56.940 103.530 SOURCE3 1 0.0000 +c3-p4-p4 60.790 102.120 SOURCE3 1 +c3-p4-p5 56.380 104.150 SOURCE3 1 +c3-p4-sh 75.720 100.170 SOURCE3 2 0.0815 +c3-p4-ss 75.600 101.190 SOURCE3 1 +ca-p4-ca 58.870 107.770 SOURCE3 1 +ca-p4-o 63.970 111.640 SOURCE3 1 +cl-p4-cl 62.460 103.510 SOURCE3 1 0.0000 +cl-p4-o 61.910 116.530 SOURCE3 2 0.0000 +hp-p4-hp 36.070 99.210 SOURCE3 4 6.4572 +hp-p4-n1 48.330 99.910 HF/6-31G* 1 +hp-p4-o 50.250 109.350 SOURCE3 6 10.8284 +hp-p4-p3 39.650 98.960 SOURCE3 4 0.0000 +hp-p4-s 49.200 110.240 SOURCE3 4 4.1081 +i -p4-i 61.590 113.220 SOURCE3 2 6.7916 +i -p4-o 60.270 110.220 SOURCE3 4 9.7726 +n1-p4-n1 68.740 100.610 HF/6-31G* 1 +n1-p4-o 67.970 114.590 HF/6-31G* 1 +n2-p4-n2 66.360 102.540 SOURCE3 1 +n2-p4-o 65.230 120.280 SOURCE3 1 +n3-p4-o 67.920 113.270 SOURCE3 1 0.0000 +n4-p4-o 63.230 107.610 SOURCE3 1 0.0000 +na-p4-o 72.190 110.600 SOURCE3 5 1.3133 +nh-p4-nh 69.560 95.300 SOURCE3 1 0.0000 +nh-p4-o 66.920 115.860 SOURCE3 3 3.2712 +n -p4-o 65.600 117.990 SOURCE3 1 0.0000 +no-p4-o 63.000 114.690 SOURCE3 3 0.1070 +oh-p4-oh 72.990 95.710 SOURCE3 1 0.0000 +o -p4-o 72.010 117.220 SOURCE3 6 2.7792 +o -p4-oh 68.540 117.390 SOURCE3 4 1.0083 +o 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0.0000 +c2-p5-c2 57.300 106.560 SOURCE3 1 +c2-p5-o 63.330 109.240 SOURCE4 7 2.2628 +c2-p5-oh 64.000 101.690 SOURCE3 1 +c2-p5-os 63.780 103.340 SOURCE3 1 +c3-p5-c3 59.060 106.230 SOURCE3 14 2.6389 +c3-p5-hp 43.230 103.620 SOURCE4 7 1.1616 +c3-p5-n3 63.940 102.760 SOURCE3 1 0.0000 +c3-p5-o 63.790 112.500 SOURCE3 23 4.4203 +c3-p5-oh 65.260 101.560 SOURCE3 17 2.1803 +c3-p5-os 65.840 100.770 SOURCE4 51 2.0928 +c3-p5-p4 55.960 106.270 SOURCE3 1 +c3-p5-s 75.870 113.400 SOURCE3 4 2.0067 +c3-p5-ss 74.660 103.760 SOURCE3 1 0.0000 +ca-p5-ca 59.290 107.530 SOURCE3 1 +ca-p5-o 63.850 113.980 SOURCE3 1 +ca-p5-oh 65.600 101.770 SOURCE3 1 +ca-p5-os 65.310 103.750 SOURCE3 1 +c -p5-c 57.470 104.160 SOURCE3 1 +cl-p5-cl 62.400 103.700 SOURCE2 1 0.0000 +cl-p5-o 62.360 115.320 SOURCE3 2 0.0000 +cl-p5-oh 65.050 102.440 SOURCE3 2 0.0000 +c -p5-o 63.510 107.190 SOURCE4 16 0.5711 +c -p5-oh 63.500 102.120 SOURCE3 1 +f -p5-f 67.910 99.960 SOURCE2 4 0.9197 +f -p5-o 69.070 112.030 SOURCE4 7 0.5178 +f -p5-oh 69.260 101.980 SOURCE3 2 0.0000 +f -p5-os 69.530 102.700 SOURCE4 5 0.1524 +f -p5-s 77.040 117.400 SOURCE2 1 0.0000 +hp-p5-hp 34.260 101.090 SOURCE3 4 1.3036 +hp-p5-n1 49.690 101.320 HF/6-31G* 1 +hp-p5-o 48.280 116.580 SOURCE3 7 1.3282 +hp-p5-oh 48.850 101.450 SOURCE3 5 0.9084 +hp-p5-s 52.540 119.200 SOURCE2 1 0.0000 +i -p5-i 57.350 107.170 SOURCE3 1 0.0000 +i -p5-o 52.720 115.930 SOURCE3 3 0.0415 +i -p5-oh 56.650 102.260 SOURCE3 4 1.9577 +n1-p5-n1 73.170 101.550 HF/6-31G* 1 +n1-p5-o 71.450 113.780 HF/6-31G* 1 +n2-p5-n2 70.250 106.340 SOURCE3 1 +n2-p5-o 70.800 113.530 SOURCE3 1 +n2-p5-oh 71.420 102.400 SOURCE3 1 +n3-p5-n3 68.510 103.370 SOURCE4 47 2.1009 +n3-p5-nh 68.130 104.020 SOURCE4 5 1.8740 +n3-p5-o 68.760 114.640 SOURCE4 76 2.2728 +n3-p5-oh 69.420 104.180 SOURCE3 6 0.4373 +n3-p5-os 70.640 101.940 SOURCE4 34 2.3553 +n3-p5-s 78.990 117.120 SOURCE4 7 0.7109 +n4-p5-n4 62.620 102.200 SOURCE3 1 0.0000 +n4-p5-o 65.690 109.780 SOURCE3 5 2.7519 +n4-p5-oh 67.490 98.480 SOURCE3 6 0.4104 +n4-p5-os 69.210 94.550 SOURCE3 2 0.0000 +na-p5-na 64.830 108.570 SOURCE3 1 0.0000 +na-p5-o 67.730 113.430 SOURCE3 11 0.8968 +na-p5-oh 68.960 102.070 SOURCE3 16 1.4144 +na-p5-os 69.040 103.060 SOURCE3 4 0.7463 +nh-p5-nh 69.500 99.510 SOURCE3 1 0.0000 +nh-p5-o 67.300 118.910 SOURCE3 3 1.3237 +nh-p5-oh 69.360 103.810 SOURCE3 2 0.0000 +nh-p5-os 70.950 100.510 SOURCE3 2 0.0000 +n -p5-n3 67.330 104.110 SOURCE4 11 1.4088 +n -p5-n 66.800 103.090 SOURCE3 1 0.0000 +n -p5-o 69.370 108.730 SOURCE4 5 0.2571 +n -p5-oh 68.990 102.440 SOURCE3 4 0.0999 +no-p5-no 64.570 95.680 SOURCE3 1 0.0000 +no-p5-o 64.720 112.750 SOURCE3 4 3.3684 +no-p5-oh 66.430 101.350 SOURCE3 2 0.0000 +no-p5-os 66.640 101.700 SOURCE3 4 0.0565 +n -p5-os 70.090 100.480 SOURCE3 2 0.0000 +oh-p5-oh 71.250 102.450 SOURCE3 39 2.4223 +oh-p5-os 71.770 102.370 SOURCE3 8 1.5063 +oh-p5-p2 60.920 103.530 SOURCE3 1 +oh-p5-p3 60.040 103.830 SOURCE3 13 0.4303 +oh-p5-p4 60.070 101.790 SOURCE3 1 +oh-p5-p5 64.950 100.450 SOURCE3 1 +oh-p5-s4 81.520 103.240 SOURCE3 1 +oh-p5-s6 82.230 101.480 SOURCE3 1 +oh-p5-s 85.370 102.880 SOURCE3 3 1.6044 +oh-p5-sh 80.940 101.410 SOURCE3 2 0.0000 +oh-p5-ss 78.780 104.330 SOURCE3 6 2.0112 +o -p5-o 73.530 115.800 SOURCE3 17 5.7902 +o -p5-oh 69.980 115.260 SOURCE4 740 1.3004 +o -p5-os 70.340 116.090 SOURCE3 35 3.2062 +o -p5-p2 58.380 114.600 SOURCE3 1 +o -p5-p3 57.310 115.480 SOURCE3 9 2.1084 +o -p5-p4 56.910 114.660 SOURCE3 1 +o -p5-p5 62.020 113.440 SOURCE3 1 +o -p5-s4 80.110 110.230 SOURCE3 1 +o -p5-s6 79.570 111.750 SOURCE3 1 +o -p5-s 81.840 116.940 SOURCE3 3 2.9506 +o -p5-sh 77.150 114.560 SOURCE3 3 1.7645 +os-p5-os 72.510 101.770 SOURCE4 243 2.0816 +os-p5-p3 60.190 103.670 SOURCE3 2 0.0000 +os-p5-p5 63.870 104.480 SOURCE3 1 +os-p5-s4 82.050 102.520 SOURCE3 1 +os-p5-s6 82.310 101.890 SOURCE3 1 +o -p5-ss 76.760 112.460 SOURCE3 6 2.7392 +os-p5-s 80.280 117.280 SOURCE4 74 0.7542 +os-p5-sh 79.910 104.590 SOURCE3 2 0.0000 +os-p5-ss 79.620 102.650 SOURCE4 25 1.8093 +p2-p5-p2 57.260 107.140 SOURCE3 1 +p3-p5-p3 56.920 105.230 SOURCE3 3 5.1024 +p4-p5-p4 57.300 101.620 SOURCE3 1 +p5-p5-p5 59.250 112.720 SOURCE3 1 +s6-p5-s6 98.920 105.180 SOURCE3 1 +sh-p5-sh 97.210 104.560 SOURCE3 1 0.0000 +sh-p5-ss 95.280 107.130 SOURCE3 1 +s -p5-s 100.790 114.130 SOURCE3 1 0.0000 +ss-p5-ss 93.470 109.610 SOURCE3 1 0.0000 +cd-pc-n 68.330 90.800 SOURCE3 3 2.3423 +cd-pc-na 68.730 90.180 SOURCE3 81 2.7619 +cc-pd-n 68.330 90.800 SOURCE3 3 same_as_cd-pc-n +cc-pd-na 68.730 90.180 SOURCE3 81 same_as_cd-pc-na +c2-pe-ca 62.070 101.440 SOURCE3 3 0.7177 +c2-pe-ce 61.820 103.010 SOURCE3 4 1.4470 +c2-pe-cg 65.280 104.030 SOURCE3 3 3.8740 +c2-pe-n2 71.820 94.140 SOURCE3 1 +c2-pe-ne 66.880 98.700 SOURCE3 12 5.3383 +c2-pe-o 65.620 115.160 SOURCE3 2 0.0149 +c2-pe-p2 64.330 107.820 SOURCE3 1 +c2-pe-pe 60.830 102.990 SOURCE3 9 8.2860 +c2-pe-px 64.550 97.370 SOURCE3 4 0.6655 +c2-pe-py 64.310 96.710 SOURCE3 4 1.2755 +c2-pe-s 83.060 111.160 SOURCE3 2 0.0000 +c2-pe-sx 77.900 95.110 SOURCE3 4 0.2676 +c2-pe-sy 76.420 95.560 SOURCE3 2 0.0462 +ca-pe-n2 65.480 102.030 SOURCE3 1 0.0000 +ca-pe-o 64.570 106.880 SOURCE3 2 0.0018 +ca-pe-p2 64.350 100.790 SOURCE3 1 0.0000 +ca-pe-pf 61.170 99.700 SOURCE3 2 0.0000 +ca-pe-s 81.050 107.930 SOURCE3 1 0.0000 +c -pe-c2 61.660 97.300 SOURCE3 3 0.0335 +ce-pe-n2 66.250 100.550 SOURCE3 1 0.0000 +ce-pe-o 64.690 107.440 SOURCE3 1 0.0000 +ce-pe-p2 64.930 99.560 SOURCE3 1 0.0000 +ce-pe-s 82.230 105.540 SOURCE3 1 0.0000 +cg-pe-n2 70.820 101.790 SOURCE3 1 0.0000 +cg-pe-o 69.640 107.620 SOURCE3 1 0.0000 +cg-pe-p2 66.260 104.680 SOURCE3 2 5.1435 +cg-pe-s 85.560 108.600 SOURCE3 4 2.6981 +n2-pe-n2 72.340 108.140 SOURCE3 1 +n2-pe-ne 68.550 106.800 SOURCE3 6 4.5981 +n2-pe-o 70.860 115.390 SOURCE3 1 0.0000 +n2-pe-p2 66.740 111.600 SOURCE3 1 +n2-pe-pe 61.500 109.400 SOURCE3 1 0.0000 +n2-pe-px 63.500 110.300 SOURCE3 3 6.0548 +n2-pe-py 68.340 93.680 SOURCE3 1 0.0000 +n2-pe-s 86.860 114.840 SOURCE3 3 3.6512 +n2-pe-sx 79.730 97.830 SOURCE3 1 0.0000 +n2-pe-sy 78.100 98.140 SOURCE3 1 0.0000 +ne-pe-o 68.170 110.240 SOURCE3 3 3.8478 +ne-pe-p2 66.630 104.480 SOURCE3 2 7.1207 +ne-pe-s 85.380 109.190 SOURCE3 5 3.6708 +o -pe-o 70.340 119.960 SOURCE3 1 0.0000 +o -pe-p2 66.560 114.230 SOURCE3 1 0.0000 +o -pe-pe 53.630 145.960 SOURCE3 1 0.0000 +o -pe-px 65.790 104.370 SOURCE3 1 0.0000 +o -pe-py 65.210 104.490 SOURCE3 1 0.0000 +o -pe-s 86.750 117.420 SOURCE3 2 0.0426 +o -pe-sx 76.900 106.590 SOURCE3 1 0.0000 +o -pe-sy 75.980 105.040 SOURCE3 1 0.0000 +p2-pe-pe 65.430 98.240 SOURCE3 1 0.0000 +p2-pe-px 63.970 108.280 SOURCE3 2 6.2959 +p2-pe-py 62.850 110.870 SOURCE3 3 8.1645 +p2-pe-s 85.370 111.280 SOURCE3 1 0.0000 +p2-pe-sx 81.920 95.730 SOURCE3 1 0.0000 +p2-pe-sy 80.670 95.950 SOURCE3 1 0.0000 +pe-pe-s 80.550 107.910 SOURCE3 2 1.5577 +px-pe-s 83.060 107.620 SOURCE3 2 3.7266 +py-pe-s 82.090 108.730 SOURCE3 3 5.3201 +s -pe-s 88.130 178.440 SOURCE3 1 0.0000 +s -pe-sx 99.120 108.320 SOURCE3 2 3.0318 +s -pe-sy 98.190 106.930 SOURCE3 1 0.0000 +c2-pf-ca 62.070 101.440 SOURCE3 3 same_as_c2-pe-ca +c2-pf-cf 61.820 103.010 SOURCE3 4 same_as_c2-pe-ce +c2-pf-ch 65.280 104.030 SOURCE3 3 same_as_c2-pe-cg +c2-pf-n2 71.820 94.140 SOURCE3 1 same_as_c2-pe-n2 +c2-pf-nf 66.880 98.700 SOURCE3 12 same_as_c2-pe-ne +c2-pf-o 65.620 115.160 SOURCE3 2 same_as_c2-pe-o +c2-pf-p2 64.330 107.820 SOURCE3 1 same_as_c2-pe-p2 +c2-pf-pf 60.830 102.990 SOURCE3 9 same_as_c2-pe-pe +c2-pf-px 64.550 97.370 SOURCE3 4 same_as_c2-pe-px +c2-pf-py 64.310 96.710 SOURCE3 4 same_as_c2-pe-py +c2-pf-s 83.060 111.160 SOURCE3 2 same_as_c2-pe-s +c2-pf-sx 77.900 95.110 SOURCE3 4 same_as_c2-pe-sx +c2-pf-sy 76.420 95.560 SOURCE3 2 same_as_c2-pe-sy +ca-pf-n2 65.480 102.030 SOURCE3 1 same_as_ca-pe-n2 +ca-pf-o 64.570 106.880 SOURCE3 2 same_as_ca-pe-o +ca-pf-p2 64.350 100.790 SOURCE3 1 same_as_ca-pe-p2 +ca-pf-pe 61.170 99.700 SOURCE3 2 0.0000 +ca-pf-s 81.050 107.930 SOURCE3 1 same_as_ca-pe-s +c -pf-c2 61.660 97.300 SOURCE3 3 same_as_c-pe-c2 +cf-pf-n2 66.250 100.550 SOURCE3 1 same_as_ce-pe-n2 +cf-pf-o 64.690 107.440 SOURCE3 1 same_as_ce-pe-o +cf-pf-p2 64.930 99.560 SOURCE3 1 same_as_ce-pe-p2 +cf-pf-s 82.230 105.540 SOURCE3 1 same_as_ce-pe-s +ch-pf-n2 70.820 101.790 SOURCE3 1 same_as_cg-pe-n2 +ch-pf-o 69.640 107.620 SOURCE3 1 same_as_cg-pe-o +ch-pf-p2 66.260 104.680 SOURCE3 2 same_as_cg-pe-p2 +ch-pf-s 85.560 108.600 SOURCE3 4 same_as_cg-pe-s +n2-pf-n2 72.340 108.140 SOURCE3 1 same_as_n2-pe-n2 +n2-pf-nf 68.550 106.800 SOURCE3 6 same_as_n2-pe-ne +n2-pf-o 70.860 115.390 SOURCE3 1 same_as_n2-pe-o +n2-pf-p2 66.740 111.600 SOURCE3 1 same_as_n2-pe-p2 +n2-pf-pf 61.500 109.400 SOURCE3 1 same_as_n2-pe-pe +n2-pf-px 63.500 110.300 SOURCE3 3 same_as_n2-pe-px +n2-pf-py 68.340 93.680 SOURCE3 1 same_as_n2-pe-py +n2-pf-s 86.860 114.840 SOURCE3 3 same_as_n2-pe-s +n2-pf-sx 79.730 97.830 SOURCE3 1 same_as_n2-pe-sx +n2-pf-sy 78.100 98.140 SOURCE3 1 same_as_n2-pe-sy +nf-pf-o 68.170 110.240 SOURCE3 3 same_as_ne-pe-o +nf-pf-p2 66.630 104.480 SOURCE3 2 same_as_ne-pe-p2 +nf-pf-s 85.380 109.190 SOURCE3 5 same_as_ne-pe-s +o -pf-o 70.340 119.960 SOURCE3 1 same_as_o-pe-o +o -pf-p2 66.560 114.230 SOURCE3 1 same_as_o-pe-p2 +o -pf-pf 53.630 145.960 SOURCE3 1 same_as_o-pe-pe +o -pf-px 65.790 104.370 SOURCE3 1 same_as_o-pe-px +o -pf-py 65.210 104.490 SOURCE3 1 same_as_o-pe-py +o -pf-s 86.750 117.420 SOURCE3 2 same_as_o-pe-s +o -pf-sx 76.900 106.590 SOURCE3 1 same_as_o-pe-sx +o -pf-sy 75.980 105.040 SOURCE3 1 same_as_o-pe-sy +p2-pf-pf 65.430 98.240 SOURCE3 1 same_as_p2-pe-pe +p2-pf-px 63.970 108.280 SOURCE3 2 same_as_p2-pe-px +p2-pf-py 62.850 110.870 SOURCE3 3 same_as_p2-pe-py +p2-pf-s 85.370 111.280 SOURCE3 1 same_as_p2-pe-s +p2-pf-sx 81.920 95.730 SOURCE3 1 same_as_p2-pe-sx +p2-pf-sy 80.670 95.950 SOURCE3 1 same_as_p2-pe-sy +pf-pf-s 80.550 107.910 SOURCE3 2 same_as_pe-pe-s +px-pf-s 83.060 107.620 SOURCE3 2 same_as_px-pe-s +py-pf-s 82.090 108.730 SOURCE3 3 same_as_py-pe-s +s -pf-s 88.130 178.440 SOURCE3 1 same_as_s-pe-s +s -pf-sx 99.120 108.320 SOURCE3 2 same_as_s-pe-sx +s -pf-sy 98.190 106.930 SOURCE3 1 same_as_s-pe-sy +c3-px-ca 59.090 104.790 SOURCE3 1 0.0000 +c3-px-ce 59.140 104.860 SOURCE3 4 0.6354 +c3-px-cf 59.140 104.860 SOURCE3 4 same_as_c3-px-ce +c3-px-ne 63.210 102.460 SOURCE3 7 1.8685 +c3-px-nf 63.210 102.460 SOURCE3 7 same_as_c3-px-ne +c3-px-o 62.960 113.680 SOURCE3 28 4.8990 +c3-px-pe 60.390 105.730 SOURCE3 10 4.4059 +c3-px-pf 60.390 105.730 SOURCE3 10 same_as_c3-px-pe +c3-px-py 57.460 103.110 SOURCE3 3 0.8680 +c3-px-sx 72.950 99.550 SOURCE3 1 0.0000 +c3-px-sy 71.410 103.410 SOURCE3 1 0.0000 +ca-px-ca 59.260 104.150 SOURCE3 2 3.6168 +ca-px-o 64.720 107.500 SOURCE3 5 5.7355 +c -px-c3 58.650 101.720 SOURCE3 1 0.0000 +ce-px-ce 59.370 104.210 SOURCE3 1 0.0000 +ce-px-o 63.000 113.790 SOURCE3 6 0.3877 +cf-px-cf 59.370 104.210 SOURCE3 1 same_as_ce-px-ce +cf-px-o 63.000 113.790 SOURCE3 6 same_as_ce-px-o +c -px-o 60.710 114.470 SOURCE3 1 0.0000 +ne-px-ne 66.990 103.220 SOURCE3 2 0.6807 +ne-px-o 67.560 114.130 SOURCE3 11 8.9737 +nf-px-nf 66.990 103.220 SOURCE3 2 same_as_ne-px-ne +nf-px-o 67.560 114.130 SOURCE3 11 same_as_ne-px-o +o -px-pe 62.400 116.500 SOURCE3 12 8.2925 +o -px-pf 62.400 116.500 SOURCE3 12 same_as_o-px-pe +o -px-py 57.960 114.200 SOURCE3 5 1.7165 +o -px-sx 72.440 112.810 SOURCE3 3 0.8799 +o -px-sy 71.990 113.540 SOURCE3 3 0.5010 +pe-px-pe 61.250 110.710 SOURCE3 1 0.0000 +pf-px-pf 61.250 110.710 SOURCE3 1 same_as_pe-px-pe +py-px-py 56.600 107.780 SOURCE3 1 0.0000 +sx-px-sx 94.100 96.240 SOURCE3 1 0.0000 +sy-px-sy 90.960 102.360 SOURCE3 1 0.0000 +c3-py-n4 59.670 103.830 SOURCE3 4 0.0000 +c3-py-na 61.950 106.890 SOURCE3 2 0.0000 +c3-py-o 62.250 117.870 SOURCE3 13 2.3554 +c3-py-oh 65.880 100.160 SOURCE3 2 0.0000 +c3-py-os 64.170 105.390 SOURCE3 1 0.0000 +c3-py-px 56.690 106.270 SOURCE3 2 0.0000 +c3-py-py 54.980 113.970 SOURCE3 10 1.6346 +c3-py-sx 70.270 106.360 SOURCE3 4 0.0000 +ca-py-ca 59.130 107.550 SOURCE3 1 0.0000 +ca-py-o 63.640 113.980 SOURCE3 3 0.5309 +ca-py-oh 65.370 102.680 SOURCE4 5 1.2945 +ca-py-os 64.980 103.750 SOURCE3 2 0.0000 +c -py-c3 57.070 110.360 SOURCE3 1 0.0000 +c -py-c 57.910 104.200 SOURCE3 1 0.0000 +ce-py-ce 59.600 106.540 SOURCE3 1 0.0000 +ce-py-o 64.310 112.160 SOURCE3 5 3.2594 +ce-py-oh 64.850 104.770 SOURCE3 6 2.1852 +ce-py-os 65.240 103.340 SOURCE3 2 0.0000 +cf-py-cf 59.600 106.540 SOURCE3 1 same_as_ce-py-ce +cf-py-o 64.310 112.160 SOURCE3 5 same_as_ce-py-o +cf-py-oh 64.850 104.770 SOURCE3 6 same_as_ce-py-oh +cf-py-os 65.240 103.340 SOURCE3 2 same_as_ce-py-os +c -py-o 61.560 115.250 SOURCE3 6 2.6519 +c -py-oh 63.980 102.140 SOURCE3 6 1.0654 +c -py-os 66.040 95.740 SOURCE3 3 9.0999 +n3-py-ne 67.010 108.440 SOURCE4 12 0.9498 +n4-py-o 62.060 115.580 SOURCE3 4 0.0000 +n4-py-py 79.860 55.100 SOURCE3 4 0.0000 +na-py-o 65.180 122.400 SOURCE3 2 0.0000 +na-py-py 85.440 50.880 SOURCE3 2 0.0000 +ne-py-ne 69.540 106.290 SOURCE3 1 0.0000 +ne-py-o 70.320 113.210 SOURCE3 15 3.8894 +ne-py-oh 70.530 104.700 SOURCE3 26 2.7513 +ne-py-os 71.610 101.330 SOURCE3 2 0.0000 +nf-py-nf 69.540 106.290 SOURCE3 1 same_as_ne-py-ne +nf-py-o 70.320 113.210 SOURCE3 15 same_as_ne-py-o +nf-py-oh 70.530 104.700 SOURCE3 26 same_as_ne-py-oh +nf-py-os 71.610 101.330 SOURCE3 2 same_as_ne-py-os +oh-py-oh 72.010 101.780 SOURCE3 35 2.2937 +oh-py-pe 64.390 104.840 SOURCE3 22 2.0337 +oh-py-pf 64.390 104.840 SOURCE3 22 same_as_oh-py-pe +oh-py-px 60.300 104.300 SOURCE3 8 1.2772 +oh-py-py 61.760 100.450 SOURCE3 6 0.0000 +oh-py-sx 75.730 100.940 SOURCE3 4 0.0000 +oh-py-sy 77.890 101.470 SOURCE3 6 0.2490 +o -py-oh 69.900 116.140 SOURCE3 79 2.1455 +o -py-os 69.600 116.790 SOURCE3 17 1.3534 +o -py-pe 62.460 114.560 SOURCE3 12 3.6114 +o -py-pf 62.460 114.560 SOURCE3 12 same_as_o-py-pe +o -py-px 58.710 111.370 SOURCE3 5 0.3803 +o -py-py 56.790 120.430 SOURCE3 16 6.0629 +os-py-os 72.020 101.250 SOURCE3 8 2.0860 +os-py-py 60.540 104.480 SOURCE3 4 0.0000 +os-py-sx 74.640 103.860 SOURCE3 2 0.0000 +os-py-sy 77.620 102.120 SOURCE3 2 0.0000 +o -py-sx 70.140 118.560 SOURCE3 7 6.2976 +o -py-sy 74.750 111.710 SOURCE3 5 1.1937 +pe-py-pe 61.640 107.140 SOURCE3 1 0.0000 +pf-py-pf 61.640 107.140 SOURCE3 1 same_as_pe-py-pe +py-py-py 55.680 112.700 SOURCE3 1 0.0000 +py-py-sx 93.740 61.540 SOURCE3 4 0.0000 +sy-py-sy 92.490 105.170 SOURCE3 1 0.0000 +c1-s2-o 41.150 117.250 SOURCE3 1 0.0000 +c2-s2-n2 42.960 110.840 SOURCE3 1 0.0000 +c2-s2-o 41.410 114.700 SOURCE2 1 0.0000 +cl-s2-n1 35.940 117.700 SOURCE2 1 0.0000 +f -s2-n1 41.390 116.900 SOURCE2 1 0.0000 +n1-s2-o 45.710 108.460 HF/6-31G* 1 +n2-s2-o 42.500 121.200 SOURCE2 2 0.8000 +o -s2-o 42.540 116.170 SOURCE3 1 0.0000 +o -s2-s 50.510 118.300 SOURCE2 1 0.0000 +s -s2-s 63.640 115.040 SOURCE3 1 0.0000 +br-s4-br 40.430 98.020 SOURCE3 1 +br-s4-c3 38.910 92.980 SOURCE3 1 0.0000 +br-s4-o 37.040 112.070 SOURCE3 1 0.0000 +c1-s4-c1 40.890 93.550 SOURCE3 1 0.0000 +c1-s4-o 41.280 110.360 SOURCE3 2 0.0000 +c2-s4-c2 38.790 102.290 SOURCE3 1 +c2-s4-c3 39.720 94.950 SOURCE3 1 +c2-s4-o 41.680 107.090 SOURCE3 1 +c3-s4-c3 38.840 96.820 SOURCE3 11 1.5580 +c3-s4-ca 39.410 95.000 SOURCE3 1 +c3-s4-f 41.500 91.700 SOURCE3 1 0.0000 +c3-s4-hs 29.130 90.600 SOURCE3 1 0.0000 +c3-s4-i 33.080 90.530 SOURCE3 1 0.0000 +c3-s4-n2 43.220 90.590 SOURCE3 1 +c3-s4-n3 40.780 94.490 SOURCE3 4 1.5570 +c3-s4-n 40.220 96.070 SOURCE3 4 1.0354 +c3-s4-n4 38.790 92.470 SOURCE3 1 0.0000 +c3-s4-na 40.740 93.070 SOURCE3 10 1.8813 +c3-s4-nh 40.360 97.080 SOURCE3 1 0.0000 +c3-s4-no 39.130 89.530 SOURCE3 1 0.0000 +c3-s4-o 41.060 106.210 SOURCE3 60 2.0426 +c3-s4-oh 42.680 90.250 SOURCE4 8 0.3023 +c3-s4-os 42.690 90.060 SOURCE3 4 0.4484 +c3-s4-p2 37.780 94.370 SOURCE3 1 +c3-s4-p3 38.650 96.540 SOURCE3 4 1.3634 +c3-s4-p4 36.430 97.400 SOURCE3 1 +c3-s4-p5 38.720 99.180 SOURCE3 1 +c3-s4-s4 50.930 89.500 SOURCE3 1 +c3-s4-s 48.550 98.720 SOURCE3 2 0.0185 +c3-s4-s6 48.800 97.480 SOURCE3 1 +c3-s4-sh 48.100 94.660 SOURCE3 1 0.0000 +c3-s4-ss 47.970 95.310 SOURCE3 3 1.4101 +ca-s4-ca 39.580 95.210 SOURCE3 1 +ca-s4-o 41.300 106.630 SOURCE3 1 +c -s4-c3 38.500 95.070 SOURCE3 1 +c -s4-c 39.630 86.830 SOURCE3 1 +cl-s4-cl 38.990 97.680 SOURCE3 1 0.0000 +cl-s4-o 39.110 108.340 SOURCE3 2 0.0000 +c -s4-o 40.030 106.170 SOURCE3 1 +cx-s4-cx 54.250 48.800 SOURCE2 1 0.0000 +cx-s4-o 40.110 110.000 SOURCE2 1 0.0000 +f -s4-f 43.790 92.710 SOURCE2 3 0.1490 +f -s4-o 43.870 106.810 SOURCE2 2 0.0100 +f -s4-s 47.340 107.500 SOURCE2 1 0.0000 +hs-s4-hs 23.650 87.000 SOURCE3 2 0.0202 +hs-s4-n1 32.050 90.510 HF/6-31G* 1 +hs-s4-o 31.160 110.270 SOURCE3 5 0.1908 +i -s4-i 34.070 97.290 SOURCE3 1 +i -s4-o 29.610 113.910 SOURCE3 1 0.0000 +n1-s4-n1 45.300 94.020 HF/6-31G* 1 +n1-s4-o 43.950 110.090 HF/6-31G* 1 +n2-s4-n2 47.410 90.170 SOURCE3 1 +n2-s4-o 45.130 107.570 SOURCE3 1 +n3-s4-n3 43.100 91.190 SOURCE3 1 0.0000 +n3-s4-o 42.290 109.070 SOURCE3 6 2.3605 +n4-s4-n4 37.790 94.610 SOURCE3 1 0.0000 +n4-s4-o 39.520 104.910 SOURCE3 3 0.4370 +na-s4-na 39.810 103.100 SOURCE3 1 +na-s4-o 41.620 109.750 SOURCE3 10 2.6919 +nh-s4-nh 43.150 92.240 SOURCE3 1 0.0000 +nh-s4-o 42.790 107.540 SOURCE3 3 0.0401 +n -s4-n 42.570 91.300 SOURCE3 1 +n -s4-o 42.600 105.700 SOURCE3 4 1.6857 +no-s4-no 39.760 83.400 SOURCE3 1 0.0000 +no-s4-o 39.370 103.580 SOURCE3 3 1.5109 +oh-s4-oh 43.170 100.340 SOURCE3 1 +o -s4-o 46.570 110.610 SOURCE3 5 3.6413 +o -s4-oh 43.430 110.130 SOURCE4 10 0.5760 +o -s4-os 43.590 109.020 SOURCE3 8 1.5005 +o -s4-p2 37.660 106.770 SOURCE3 1 +o -s4-p3 39.430 106.510 SOURCE3 8 4.0943 +o -s4-p4 37.270 103.360 SOURCE3 1 +o -s4-p5 42.180 96.950 SOURCE3 1 +o -s4-s4 50.530 104.550 SOURCE3 1 +o -s4-s 48.850 112.220 SOURCE3 4 2.8682 +o -s4-s6 50.940 102.840 SOURCE3 1 +o -s4-sh 47.960 107.510 SOURCE3 3 0.7511 +os-s4-os 44.590 93.680 SOURCE3 2 2.4166 +o -s4-ss 47.560 109.490 SOURCE3 5 1.8509 +p2-s4-p2 38.360 92.620 SOURCE3 1 +p3-s4-p3 39.590 95.710 SOURCE3 2 1.2239 +p5-s4-p5 40.900 93.860 SOURCE3 1 +s4-s4-s4 65.560 90.170 SOURCE3 1 +s4-s4-s6 65.560 90.170 SOURCE3 1 +s6-s4-s6 64.380 93.520 SOURCE3 1 +sh-s4-sh 58.920 102.760 SOURCE3 1 0.0000 +sh-s4-ss 58.980 102.640 SOURCE3 1 +s -s4-s 60.000 108.080 SOURCE3 1 0.0000 +ss-s4-ss 61.190 95.470 SOURCE3 1 0.0000 +br-s6-br 41.990 101.570 SOURCE3 1 0.0000 +br-s6-c3 39.570 98.990 SOURCE3 1 0.0000 +br-s6-f 39.450 100.600 SOURCE2 1 0.0000 +br-s6-o 39.980 107.580 SOURCE3 6 0.3000 +c1-s6-c1 40.100 99.990 SOURCE3 1 0.0000 +c1-s6-o 42.610 108.230 SOURCE3 4 0.0000 +c2-s6-c2 38.710 102.750 SOURCE3 1 +c2-s6-c3 38.310 104.050 SOURCE3 1 +c2-s6-o 42.250 106.580 SOURCE3 1 +c3-s6-c3 38.390 102.830 SOURCE3 7 1.2531 +c3-s6-ca 38.480 103.170 SOURCE3 1 +c3-s6-cy 39.140 94.570 SOURCE4 8 0.4183 +c3-s6-f 41.130 97.110 SOURCE3 1 0.0000 +c3-s6-hs 28.120 100.620 SOURCE3 1 0.0000 +c3-s6-i 31.800 97.740 SOURCE3 1 0.0000 +c3-s6-n2 39.680 112.950 SOURCE4 11 0.7920 +c3-s6-n3 41.120 101.380 SOURCE4 60 0.9507 +c3-s6-n 39.940 102.970 SOURCE3 4 0.8785 +c3-s6-n4 38.370 99.400 SOURCE3 3 0.4695 +c3-s6-na 39.840 102.810 SOURCE3 10 3.1256 +c3-s6-nh 39.880 104.310 SOURCE4 34 1.5848 +c3-s6-no 37.590 99.570 SOURCE3 1 0.0000 +c3-s6-o 41.660 108.320 SOURCE3 112 1.8014 +c3-s6-oh 42.370 98.600 SOURCE4 42 0.8366 +c3-s6-os 42.970 96.320 SOURCE4 30 0.4539 +c3-s6-p2 35.860 106.470 SOURCE3 1 +c3-s6-p3 37.690 103.400 SOURCE3 3 0.8516 +c3-s6-p4 35.150 104.120 SOURCE3 1 +c3-s6-p5 38.150 103.460 SOURCE3 1 +c3-s6-s4 48.920 98.100 SOURCE3 1 +c3-s6-s 48.070 104.500 SOURCE3 1 0.0000 +c3-s6-s6 47.990 101.950 SOURCE3 1 +c3-s6-sh 47.570 101.840 SOURCE3 1 0.0000 +c3-s6-ss 47.260 102.470 SOURCE3 3 1.7451 +ca-s6-ca 38.670 103.080 SOURCE3 1 +ca-s6-o 42.780 104.070 SOURCE4 59 0.5636 +c -s6-c3 37.620 101.240 SOURCE3 1 +c -s6-c 36.960 99.820 SOURCE3 1 +cc-s6-o 42.850 103.630 SOURCE4 9 0.5934 +cl-s6-cl 38.290 101.250 SOURCE3 1 0.0000 +cl-s6-f 38.940 99.000 SOURCE2 1 0.0000 +cl-s6-o 39.360 107.660 SOURCE3 4 0.0000 +c -s6-o 40.020 107.970 SOURCE3 1 +c -s6-os 40.270 102.120 SOURCE3 1 +cx-s6-cx 53.940 54.700 SOURCE2 1 0.0000 +cy-s6-o 39.940 110.220 SOURCE4 20 1.1009 +f -s6-f 44.300 94.700 SOURCE2 3 0.9899 +f -s6-o 45.290 106.480 SOURCE3 2 0.0000 +hs-s6-hs 22.430 99.020 SOURCE3 2 0.0595 +hs-s6-n1 34.230 97.270 HF/6-31G* 1 +hs-s6-o 32.480 107.600 SOURCE3 10 0.0343 +i -s6-i 33.730 99.250 SOURCE3 1 +i -s6-o 29.870 109.740 SOURCE3 2 0.0000 +n1-s6-n1 52.370 95.520 HF/6-31G* 1 +n1-s6-o 49.300 107.520 HF/6-31G* 1 +n2-s6-n2 47.050 98.610 SOURCE3 1 +n2-s6-o 45.100 116.410 SOURCE3 3 5.0830 +n2-s6-oh 44.890 106.960 SOURCE3 2 0.0000 +n2-s6-os 45.860 103.250 SOURCE3 1 +n3-s6-n3 44.730 98.570 SOURCE4 7 0.2690 +n3-s6-o 45.610 106.800 SOURCE3 14 1.7908 +n3-s6-os 45.580 99.260 SOURCE4 8 0.5141 +n4-s6-n4 37.520 101.850 SOURCE3 1 0.0000 +n4-s6-o 41.190 102.920 SOURCE3 10 1.5434 +na-s6-na 42.390 98.040 SOURCE3 1 +na-s6-o 44.090 105.670 SOURCE3 20 0.8019 +nh-s6-nh 43.940 94.560 SOURCE3 1 0.0000 +nh-s6-o 43.940 109.120 SOURCE3 6 0.9556 +n -s6-n 41.410 104.160 SOURCE3 1 +n -s6-o 44.260 105.910 SOURCE3 8 0.2953 +no-s6-no 38.320 91.630 SOURCE3 1 0.0000 +no-s6-o 39.210 107.430 SOURCE3 6 1.5494 +n -s6-os 44.300 99.230 SOURCE4 5 0.9794 +oh-s6-oh 46.090 100.340 SOURCE3 6 0.0076 +oh-s6-os 47.130 96.620 SOURCE4 26 0.6688 +oh-s6-p2 37.140 109.670 SOURCE3 2 0.0000 +o -s6-o 46.660 119.730 SOURCE4 324 2.0530 +o -s6-oh 46.380 108.210 SOURCE3 18 0.7437 +o -s6-os 46.660 107.840 SOURCE3 12 0.7025 +o -s6-p2 37.890 106.610 SOURCE3 1 +o -s6-p3 39.630 107.070 SOURCE3 22 1.0550 +o -s6-p4 36.540 105.670 SOURCE3 1 +o -s6-p5 40.380 106.640 SOURCE3 1 +o -s6-s4 49.910 107.850 SOURCE3 1 +o -s6-s 50.300 110.290 SOURCE3 6 2.2405 +o -s6-s6 50.330 106.070 SOURCE3 1 +o -s6-sh 49.520 106.810 SOURCE3 6 0.6292 +os-s6-os 46.800 98.700 SOURCE3 1 0.0000 +o -s6-ss 49.150 107.430 SOURCE3 10 1.1423 +p3-s6-p3 37.080 110.170 SOURCE3 4 5.3678 +p5-s6-p5 38.770 104.490 SOURCE3 1 +s4-s6-s4 61.650 101.990 SOURCE3 1 +s4-s6-s6 65.560 90.170 SOURCE3 1 +s6-s6-s6 61.260 103.290 SOURCE3 1 +sh-s6-sh 59.550 106.430 SOURCE3 1 0.0000 +sh-s6-ss 60.490 102.640 SOURCE3 1 +s -s6-s 60.770 109.340 SOURCE3 1 0.0000 +ss-s6-ss 60.590 101.820 SOURCE3 1 0.0000 +br-sh-hs 27.240 95.640 SOURCE3 1 0.0000 +c1-sh-hs 30.170 95.990 calculated_based_on_C#C-SH 0 +c2-sh-hs 28.660 97.080 SOURCE4 5 0.3132 +c3-sh-hs 28.120 96.600 SOURCE3 12 0.8009 +ca-sh-hs 28.980 94.840 SOURCE4 13 0.4130 +cc-sh-hs 29.040 95.380 SOURCE4 8 1.1410 +c -sh-hs 28.760 96.070 SOURCE3 6 1.1164 +f -sh-hs 30.090 96.500 SOURCE3 1 0.0000 +hs-sh-hs 23.430 93.720 SOURCE3 3 0.4777 +hs-sh-i 23.210 96.440 SOURCE3 1 0.0000 +hs-sh-n1 32.340 93.510 HF/6-31G* 1 +hs-sh-n2 30.110 95.820 SOURCE3 5 3.1495 +hs-sh-n 30.290 95.590 SOURCE3 4 3.9065 +hs-sh-n3 30.070 95.980 SOURCE3 3 1.1735 +hs-sh-n4 29.500 93.130 SOURCE3 3 0.1675 +hs-sh-na 30.110 97.380 SOURCE3 9 1.0223 +hs-sh-nh 29.730 101.110 SOURCE3 1 0.0000 +hs-sh-no 29.630 92.930 SOURCE3 1 0.0000 +hs-sh-o 30.170 109.230 SOURCE3 2 0.0068 +hs-sh-oh 30.500 98.640 SOURCE3 2 0.0605 +hs-sh-os 30.880 98.150 SOURCE3 3 0.1661 +hs-sh-p2 27.940 99.120 SOURCE3 10 5.4110 +hs-sh-p3 26.260 95.810 SOURCE3 3 0.4396 +hs-sh-p4 26.700 94.220 SOURCE3 4 0.7605 +hs-sh-p5 27.090 94.520 SOURCE3 3 0.5589 +hs-sh-s 32.420 102.870 SOURCE3 2 0.0000 +hs-sh-s4 33.290 92.160 SOURCE3 3 1.6519 +hs-sh-s6 33.980 93.830 SOURCE3 3 1.2561 +hs-sh-sh 33.890 99.070 SOURCE3 2 0.0000 +hs-sh-ss 33.730 99.170 SOURCE3 3 0.2457 +br-ss-br 41.920 102.920 SOURCE3 1 0.0000 +br-ss-c3 39.460 99.030 SOURCE3 1 0.0000 +c1-ss-c1 41.480 98.300 SOURCE2 1 0.0000 +c1-ss-c3 39.350 99.900 SOURCE2 1 0.0000 +c2-ss-c2 39.870 99.560 SOURCE3 1 0.0000 +c2-ss-c3 38.710 100.370 SOURCE4 100 2.3280 +c2-ss-cy 40.860 88.610 SOURCE4 27 0.4481 +c2-ss-n2 40.330 106.760 SOURCE3 1 0.0000 +c2-ss-na 40.680 100.510 SOURCE3 6 6.9702 +c2-ss-os 43.660 89.760 SOURCE3 1 0.0000 +c2-ss-ss 51.300 92.260 SOURCE3 1 0.0000 +c3-ss-c3 37.940 99.920 SOURCE3 14 2.0723 +c3-ss-ca 38.040 102.120 SOURCE4 161 1.3084 +c3-ss-cc 38.610 100.850 SOURCE4 74 1.3149 +c3-ss-cd 38.730 100.210 SOURCE4 13 1.3340 +c3-ss-cl 37.940 99.400 SOURCE2 1 0.0000 +c3-ss-cy 38.750 94.320 SOURCE4 62 0.3646 +c3-ss-f 39.670 97.490 SOURCE3 1 0.0000 +c3-ss-i 35.060 100.000 SOURCE3 1 0.0000 +c3-ss-n1 41.250 98.440 HF/6-31G* 1 +c3-ss-n2 41.260 96.420 SOURCE3 5 1.3604 +c3-ss-n3 40.110 98.830 SOURCE3 3 0.2909 +c3-ss-n 39.860 100.300 SOURCE3 4 0.6579 +c3-ss-n4 39.380 97.790 SOURCE3 3 0.2002 +c3-ss-na 39.740 100.140 SOURCE3 12 1.7415 +c3-ss-nh 39.890 100.630 SOURCE3 1 0.0000 +c3-ss-no 39.050 98.620 SOURCE3 1 0.0000 +c3-ss-o 40.460 106.600 SOURCE3 2 1.6714 +c3-ss-oh 40.850 98.280 SOURCE3 2 1.4326 +c3-ss-os 40.650 98.210 SOURCE3 4 1.7097 +c3-ss-p2 39.660 98.410 SOURCE3 8 0.9454 +c3-ss-p3 37.720 98.700 SOURCE3 3 0.0356 +c3-ss-p4 38.030 98.160 SOURCE3 4 0.1361 +c3-ss-p5 37.500 100.220 SOURCE4 23 1.1410 +c3-ss-s4 47.600 96.370 SOURCE3 3 0.0202 +c3-ss-s 47.470 101.900 SOURCE3 1 0.0000 +c3-ss-s6 48.260 96.760 SOURCE3 3 1.5680 +c3-ss-sh 47.800 101.930 SOURCE3 1 0.0000 +c3-ss-ss 47.780 103.100 SOURCE4 70 1.3377 +ca-ss-ca 39.270 98.710 SOURCE4 97 1.2321 +ca-ss-cc 41.730 89.010 SOURCE4 88 1.2324 +ca-ss-cd 41.420 90.360 SOURCE4 46 0.9833 +ca-ss-cl 37.980 101.050 SOURCE3 1 0.0000 +ca-ss-n 41.150 97.160 SOURCE3 1 +ca-ss-na 40.520 99.320 SOURCE3 1 +ca-ss-nc 43.300 94.760 SOURCE3 1 0.0000 +ca-ss-nd 43.300 94.760 SOURCE3 1 same_as_ca-ss-nc +ca-ss-ss 47.820 104.900 SOURCE4 19 0.8743 +c -ss-c2 41.060 92.430 SOURCE3 1 0.0000 +c -ss-c3 38.470 100.290 SOURCE3 5 2.2127 +c -ss-c 38.920 101.400 SOURCE3 1 0.0000 +c -ss-cc 41.050 92.430 SOURCE4 14 2.3600 +cc-ss-cc 41.930 89.910 SOURCE3 11 2.2164 +cc-ss-cd 41.970 89.740 SOURCE4 49 0.7509 +cc-ss-n 41.560 97.160 SOURCE3 1 same_as_cd-ss-n +cc-ss-na 40.910 99.330 SOURCE3 18 same_as_cd-ss-na +cc-ss-nc 44.100 93.610 SOURCE4 10 0.8252 +cc-ss-os 41.600 98.810 SOURCE3 2 2.1583 +cc-ss-ss 48.670 102.460 SOURCE3 2 0.0000 +cd-ss-cd 41.930 89.910 SOURCE3 11 2.2164 +cd-ss-n 41.560 97.160 SOURCE3 1 0.0000 +cd-ss-na 40.910 99.330 SOURCE3 18 2.5847 +cd-ss-nd 43.630 95.660 SOURCE3 3 0.0000 +cd-ss-os 41.600 98.810 SOURCE3 2 same_as_cc-ss-os +cd-ss-ss 50.980 93.360 SOURCE4 11 0.3795 +cl-ss-cl 37.900 103.370 SOURCE3 1 0.0000 +cx-ss-cx 54.740 48.300 SOURCE2 1 0.0000 +f -ss-f 41.410 98.300 SOURCE2 1 0.0000 +f -ss-ss 47.400 108.300 SOURCE2 1 0.0000 +i -ss-i 36.380 106.290 SOURCE3 1 0.0000 +n1-ss-n1 45.720 96.960 HF/6-31G* 1 +n2-ss-n2 44.500 96.750 SOURCE3 1 0.0000 +n3-ss-n3 41.610 102.340 SOURCE3 1 0.0000 +n4-ss-n4 39.760 101.190 SOURCE3 1 0.0000 +na-ss-na 41.250 102.810 SOURCE3 1 0.0000 +nc-ss-nc 46.990 97.750 SOURCE4 8 0.3345 +nd-ss-nd 46.580 99.500 SOURCE2 1 same_as_nc-ss-nc +nh-ss-nh 40.860 107.890 SOURCE3 1 0.0000 +n -ss-n 41.570 103.100 SOURCE3 1 0.0000 +no-ss-no 38.430 106.430 SOURCE3 1 0.0000 +oh-ss-oh 42.690 104.250 SOURCE3 1 0.0000 +o -ss-o 43.680 119.300 SOURCE2 1 0.0000 +o -ss-p5 38.880 106.410 SOURCE3 1 0.0000 +o -ss-s6 49.380 105.390 SOURCE3 1 +os-ss-os 42.400 102.990 SOURCE3 1 0.0000 +o -ss-ss 49.130 112.700 SOURCE2 1 0.0000 +p2-ss-p2 41.220 99.520 SOURCE3 1 0.0000 +p3-ss-p3 37.800 101.670 SOURCE3 1 +p5-ss-p5 40.330 89.830 SOURCE3 1 0.0000 +s4-ss-s4 60.990 96.080 SOURCE3 1 0.0000 +s4-ss-s6 60.060 101.260 SOURCE3 1 +s6-ss-s6 60.590 101.810 SOURCE3 1 0.0000 +sh-ss-sh 60.410 107.540 SOURCE3 1 0.0000 +sh-ss-ss 60.950 106.530 SOURCE3 1 +s -ss-s 57.790 115.040 SOURCE3 1 +ss-ss-ss 60.570 108.760 SOURCE4 8 0.2385 +c3-sx-ca 38.700 96.410 SOURCE4 13 0.3130 +c3-sx-cc 39.120 95.110 SOURCE4 17 0.6557 +c3-sx-ce 39.300 94.950 SOURCE3 3 0.0007 +c3-sx-cf 39.300 94.950 SOURCE3 3 same_as_c3-sx-ce +c3-sx-ne 40.880 90.060 SOURCE3 5 1.9627 +c3-sx-nf 40.880 90.060 SOURCE3 5 same_as_c3-sx-ne +c3-sx-o 40.630 107.880 SOURCE3 30 0.8721 +c3-sx-pe 38.060 94.320 SOURCE3 7 0.5547 +c3-sx-pf 38.060 94.320 SOURCE3 7 same_as_c3-sx-pe +c3-sx-px 36.710 96.460 SOURCE3 3 1.3351 +c3-sx-py 36.650 95.670 SOURCE3 1 0.0000 +c3-sx-sx 45.310 91.470 SOURCE3 4 1.9919 +c3-sx-sy 46.490 95.470 SOURCE3 3 2.8422 +ca-sx-ca 38.770 95.210 SOURCE3 1 0.0000 +ca-sx-o 40.550 106.890 SOURCE4 25 0.5562 +c -sx-c3 38.800 92.710 SOURCE3 3 0.3095 +c -sx-c 39.310 86.850 SOURCE3 1 0.0000 +cc-sx-o 41.250 104.490 SOURCE4 17 1.7759 +ce-sx-ce 39.430 94.960 SOURCE3 1 0.0000 +ce-sx-o 40.910 107.470 SOURCE3 5 0.3128 +cf-sx-cf 39.430 94.960 SOURCE3 1 same_as_ce-sx-ce +cf-sx-o 40.910 107.470 SOURCE3 5 same_as_ce-sx-o +c -sx-o 39.710 106.170 SOURCE3 5 0.9477 +ne-sx-ne 41.530 90.170 SOURCE3 1 0.0000 +ne-sx-o 40.900 109.200 SOURCE3 7 1.4542 +nf-sx-nf 41.530 90.170 SOURCE3 1 same_as_ne-sx-ne +nf-sx-o 40.900 109.200 SOURCE3 7 same_as_ne-sx-o +o -sx-pe 38.070 106.430 SOURCE3 9 2.8345 +o -sx-pf 38.070 106.430 SOURCE3 9 same_as_o-sx-pe +o -sx-px 37.160 104.770 SOURCE3 3 1.9810 +o -sx-py 36.140 109.130 SOURCE3 7 5.6840 +o -sx-sx 44.100 104.650 SOURCE3 6 3.0524 +o -sx-sy 47.070 103.410 SOURCE3 5 0.9618 +pe-sx-pe 38.750 92.620 SOURCE3 1 0.0000 +pf-sx-pf 38.750 92.620 SOURCE3 1 same_as_pe-sx-pe +py-sx-py 43.010 69.230 SOURCE3 3 17.4143 +sx-sx-sx 58.780 84.900 SOURCE3 1 0.0000 +sy-sx-sy 59.380 93.520 SOURCE3 1 0.0000 +c3-sy-ca 38.000 103.860 SOURCE4 54 0.3180 +c3-sy-cc 38.280 102.190 SOURCE4 12 1.5324 +c3-sy-ce 38.030 103.810 SOURCE3 3 0.3368 +c3-sy-cf 38.030 103.810 SOURCE3 3 same_as_c3-sy-ce +c3-sy-ne 39.420 103.120 SOURCE3 5 4.1882 +c3-sy-nf 39.420 103.120 SOURCE3 5 same_as_c3-sy-ne +c3-sy-o 41.280 108.480 SOURCE3 62 0.8576 +c3-sy-pe 35.490 106.030 SOURCE3 6 2.6117 +c3-sy-pf 35.490 106.030 SOURCE3 6 same_as_c3-sy-pe +c3-sy-px 35.450 103.620 SOURCE3 3 0.7078 +c3-sy-py 36.330 103.390 SOURCE3 3 0.4563 +c3-sy-sx 44.560 104.640 SOURCE3 3 4.6276 +c3-sy-sy 45.480 100.780 SOURCE3 4 1.1633 +ca-sy-ca 37.950 104.040 SOURCE4 25 2.0762 +ca-sy-cc 37.720 105.090 SOURCE4 5 0.3628 +ca-sy-n3 40.110 102.480 SOURCE4 180 1.0802 +ca-sy-n 39.350 105.450 SOURCE4 51 1.1497 +ca-sy-ne 39.330 103.470 SOURCE4 11 1.6071 +ca-sy-nh 39.330 105.590 SOURCE4 78 1.5805 +ca-sy-o 41.200 108.730 SOURCE3 26 1.2638 +ca-sy-oh 41.070 101.250 SOURCE4 23 0.9100 +ca-sy-os 42.320 92.980 SOURCE3 1 0.0000 +c -sy-c3 37.600 101.250 SOURCE3 3 1.1850 +c -sy-c 37.060 99.810 SOURCE3 1 0.0000 +cc-sy-n3 40.090 102.390 SOURCE4 17 0.6395 +cc-sy-o 41.420 107.270 SOURCE4 62 0.9782 +cd-sy-n3 40.140 102.730 SOURCE4 13 0.5722 +cd-sy-nh 41.070 97.200 SOURCE4 6 0.2429 +cd-sy-o 41.360 108.420 SOURCE4 38 0.6229 +ce-sy-ce 38.220 102.780 SOURCE3 1 0.0000 +ce-sy-o 41.510 107.250 SOURCE3 10 0.5477 +cf-sy-cf 38.220 102.780 SOURCE3 1 same_as_ce-sy-ce +cf-sy-o 41.510 107.250 SOURCE3 10 same_as_ce-sy-o +c -sy-o 40.090 107.230 SOURCE3 10 0.8425 +f -sy-o 45.090 105.600 SOURCE4 7 0.2000 +n2-sy-o 43.410 123.530 SOURCE4 6 1.2388 +n3-sy-ne 41.520 102.400 SOURCE4 5 1.3390 +n3-sy-o 44.080 107.110 SOURCE4 375 1.1257 +na-sy-na 42.390 98.040 SOURCE3 1 +nc-sy-nc 47.080 98.040 SOURCE3 2 +nd-sy-nd 47.080 98.040 SOURCE3 2 +ne-sy-ne 41.660 98.620 SOURCE3 1 0.0000 +ne-sy-o 43.100 107.060 SOURCE3 14 2.2705 +nf-sy-nf 41.660 98.620 SOURCE3 1 same_as_ne-sy-ne +nf-sy-o 43.100 107.060 SOURCE3 14 same_as_ne-sy-o +nh-sy-o 43.910 106.380 SOURCE4 123 1.6517 +n -sy-o 43.660 107.500 SOURCE4 61 1.8720 +o -sy-o 45.300 121.880 SOURCE3 46 0.9495 +o -sy-oh 45.210 106.930 SOURCE3 8 0.7424 +o -sy-os 44.040 108.310 SOURCE4 7 0.1222 +o -sy-pe 37.280 106.900 SOURCE3 12 1.4524 +o -sy-pf 37.280 106.900 SOURCE3 12 same_as_o-sy-pe +o -sy-px 36.810 106.170 SOURCE3 6 0.7059 +o -sy-py 37.840 106.670 SOURCE3 10 0.6478 +o -sy-sx 46.420 106.330 SOURCE3 10 2.0456 +o -sy-sy 46.560 106.190 SOURCE3 12 0.1754 +py-sy-py 36.250 104.490 SOURCE3 1 0.0000 +sx-sy-sx 56.860 101.990 SOURCE3 1 0.0000 +sy-sy-sy 56.630 103.290 SOURCE3 1 0.0000 + +X -c -c -X 4 1.200 180.000 2.000 +X -c -c1-X 2 0.000 180.000 2.000 +X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X +X -c -ch-X 2 0.000 180.000 2.000 +X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cc-X 4 11.500 180.000 2.000 statistic value +X -c -cd-X 4 11.500 180.000 2.000 statistic value +X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh) +X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X +X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X +X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X +X -c -ne-X 2 0.400 180.000 2.000 single bond +X -c -nf-X 2 0.400 180.000 2.000 single bond +X -c -na-X 4 5.800 180.000 -2.000 +X -c -na-X 4 1.400 180.000 4.000 +X -c -no-X 4 1.800 180.000 2.000 +X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999 +X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999 +X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X +X -c -pc-X 2 4.000 180.000 2.000 estimated +X -c -pd-X 2 4.000 180.000 2.000 estimated +X -c -pe-X 2 0.000 180.000 2.000 single bond +X -c -pf-X 2 0.000 180.000 2.000 single bond +X -c -p3-X 4 6.200 180.000 2.000 +X -c -p4-X 4 5.400 180.000 2.000 +X -c -px-X 4 5.400 180.000 2.000 +X -c -p5-X 4 4.000 0.000 2.000 +X -c -py-X 4 4.000 0.000 2.000 +X -c -sh-X 2 4.500 180.000 2.000 +X -c -ss-X 2 6.200 180.000 2.000 +X -c -s4-X 4 0.800 180.000 2.000 +X -c -sx-X 4 0.800 180.000 2.000 +X -c -s6-X 6 3.000 0.000 2.000 +X -c -sy-X 6 3.000 0.000 2.000 +X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds +X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-c2-X 2 0.000 180.000 2.000 +X -c1-c3-X 3 0.000 180.000 2.000 +X -c1-ca-X 2 0.000 180.000 2.000 +X -c1-cb-X 2 0.000 180.000 2.000 +X -c1-cc-X 2 0.000 180.000 2.000 +X -c1-cd-X 2 0.000 180.000 2.000 +X -c1-ce-X 2 0.000 180.000 2.000 +X -c1-cf-X 2 0.000 180.000 2.000 +X -c1-cu-X 2 0.000 180.000 2.000 +X -c1-cv-X 2 0.000 180.000 2.000 +X -c1-cx-X 3 0.000 180.000 2.000 +X -c1-cy-X 3 0.000 180.000 2.000 +X -c1-n -X 2 0.000 180.000 2.000 +X -c1-n2-X 1 0.000 180.000 2.000 +X -c1-n3-X 2 0.000 180.000 2.000 +X -c1-n4-X 3 0.000 180.000 2.000 +X -c1-na-X 2 0.000 180.000 2.000 +X -c1-nb-X 2 0.000 180.000 2.000 +X -c1-nc-X 2 0.000 180.000 2.000 +X -c1-nd-X 2 0.000 180.000 2.000 +X -c1-ne-X 2 0.000 180.000 2.000 +X -c1-nf-X 2 0.000 180.000 2.000 +X -c1-nh-X 2 0.000 180.000 2.000 +X -c1-no-X 2 0.000 180.000 2.000 +X -c1-oh-X 1 0.000 180.000 2.000 +X -c1-os-X 1 0.000 180.000 2.000 +X -c1-p2-X 1 0.000 180.000 2.000 +X -c1-pb-X 1 0.000 180.000 2.000 +X -c1-pc-X 1 0.000 180.000 2.000 +X -c1-pd-X 1 0.000 180.000 2.000 +X -c1-pe-X 1 0.000 180.000 2.000 +X -c1-pf-X 1 0.000 180.000 2.000 +X -c1-p3-X 2 0.000 180.000 2.000 +X -c1-p4-X 2 0.000 180.000 2.000 +X -c1-px-X 2 0.000 180.000 2.000 +X -c1-p5-X 3 0.000 180.000 2.000 +X -c1-py-X 3 0.000 180.000 2.000 +X -c1-s2-X 1 0.000 180.000 2.000 +X -c1-sh-X 1 0.000 180.000 2.000 +X -c1-ss-X 1 0.000 180.000 2.000 +X -c1-s4-X 2 0.000 180.000 2.000 +X -c1-sx-X 2 0.000 180.000 2.000 +X -c1-s6-X 3 0.000 180.000 2.000 +X -c1-sy-X 3 0.000 180.000 2.000 +X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 +X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 +X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94 +X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94 +X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94 +X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6 +X -c2-n -X 4 2.600 180.000 2.000 +X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99 +X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99 +X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99 +X -ce-ne-X 2 1.600 180.000 2.000 single bond +X -cf-nf-X 2 1.600 180.000 2.000 single bond +X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94 +X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94 +X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94 +X -c2-n3-X 4 1.200 180.000 2.000 intrpol. +X -c2-n4-X 6 0.000 180.000 3.000 intrpol. +X -c2-na-X 4 2.500 180.000 2.000 +X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94 +X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94 +X -c2-nh-X 4 2.700 180.000 2.000 +X -c2-no-X 4 3.000 180.000 2.000 +X -c2-oh-X 2 2.100 180.000 2.000 parm99 +X -c2-os-X 2 2.100 180.000 2.000 parm99 +X -c2-p2-X 2 13.300 180.000 2.000 double bond +X -c2-pe-X 2 13.300 180.000 2.000 double bond +X -c2-pf-X 2 13.300 180.000 2.000 double bond +X -ce-pf-X 2 13.300 180.000 2.000 double bond +X -ce-pe-X 2 1.900 180.000 2.000 single bond +X -cf-pf-X 2 1.900 180.000 2.000 single bond +X -c2-pc-X 2 9.500 180.000 2.000 estimated +X -c2-pd-X 2 9.500 180.000 2.000 estimated +X -cc-pc-X 2 9.500 180.000 2.000 estimated +X -cc-pd-X 2 9.500 180.000 2.000 estimated +X -cd-pc-X 2 9.500 180.000 2.000 estimated +X -cd-pd-X 2 9.500 180.000 2.000 estimated +X -c2-p3-X 4 1.800 180.000 2.000 +X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -c2-px-X 4 1.300 0.000 2.000 +X -ce-px-X 4 1.300 0.000 2.000 +X -cf-px-X 4 1.300 0.000 2.000 +X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -c2-py-X 6 8.600 180.000 2.000 +X -ce-py-X 6 8.600 180.000 2.000 +X -cf-py-X 6 8.600 180.000 2.000 +X -c2-sh-X 2 1.000 180.000 2.000 +X -c2-ss-X 2 2.200 180.000 2.000 +X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -c2-sx-X 4 2.400 0.000 2.000 +X -ce-sx-X 4 2.400 0.000 2.000 +X -cf-sx-X 4 2.400 0.000 2.000 +X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -c2-sy-X 6 7.600 180.000 2.000 +X -ce-sy-X 6 7.600 180.000 2.000 +X -cf-sy-X 6 7.600 180.000 2.000 +X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230 +X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X +X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X +X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X +X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X +X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999 +X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230 +X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230 +X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230 +X -c3-p2-X 3 0.800 180.000 2.000 +X -c3-pe-X 3 0.800 180.000 2.000 +X -c3-pf-X 3 0.800 180.000 2.000 +X -c3-p3-X 6 0.800 0.000 3.000 +X -c3-p4-X 6 0.800 0.000 3.000 +X -c3-px-X 6 0.800 0.000 3.000 +X -c3-p5-X 9 0.200 0.000 3.000 +X -c3-py-X 9 0.200 0.000 3.000 +X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230 +X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230 +X -c3-s4-X 6 1.200 0.000 3.000 +X -c3-sx-X 6 1.200 0.000 3.000 +X -c3-s6-X 9 1.300 0.000 3.000 +X -c3-sy-X 9 1.300 0.000 3.000 +X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X +X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X +X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol. +X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol. +X -ca-n -X 4 1.800 180.000 2.000 +X -ca-n2-X 2 0.000 180.000 3.000 +X -ca-ne-X 2 0.000 180.000 3.000 +X -ca-nf-X 2 0.000 180.000 3.000 +X -ca-n4-X 4 7.000 0.000 2.000 +X -ca-na-X 4 1.200 180.000 2.000 +X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nh-X 4 4.200 180.000 2.000 +X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X +X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X +X -ca-no-X 4 2.400 180.000 2.000 +X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99 +X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X +X -ca-p2-X 2 1.200 180.000 2.000 +X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X +X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X +X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol +X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol +X -ca-p3-X 4 0.000 180.000 2.000 +X -ca-p4-X 4 2.100 180.000 2.000 +X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X +X -ca-p5-X 6 8.800 180.000 2.000 +X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X +X -ca-sh-X 2 0.000 180.000 2.000 +X -ca-ss-X 2 0.800 180.000 2.000 +X -ca-s4-X 4 1.200 0.000 2.000 +X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X +X -ca-s6-X 6 7.800 180.000 2.000 +X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X +X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94 +X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94 +X -n -n -X 4 4.600 0.000 2.000 +X -n -n2-X 2 0.800 0.000 2.000 +X -n -ne-X 2 0.800 0.000 2.000 +X -n -nf-X 2 0.800 0.000 2.000 +X -n -n3-X 4 4.300 0.000 2.000 +X -n -n4-X 4 3.800 0.000 2.000 +X -n -na-X 4 2.800 0.000 2.000 +X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -nh-X 4 4.400 0.000 2.000 +X -n -no-X 4 5.500 180.000 2.000 +X -n -oh-X 2 3.000 0.000 2.000 +X -n -os-X 2 2.200 0.000 2.000 +X -n -p2-X 2 2.000 180.000 2.000 +X -n -pe-X 2 2.000 180.000 2.000 +X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -pd-X 2 2.000 180.000 2.000 +X -n -p3-X 4 9.000 0.000 2.000 +X -n -p4-X 4 1.300 0.000 2.000 +X -n -px-X 4 1.300 0.000 2.000 +X -n -p5-X 6 13.200 180.000 2.000 +X -n -py-X 6 13.200 180.000 2.000 +X -n -sh-X 2 2.200 0.000 2.000 +X -n -ss-X 2 3.000 0.000 2.000 +X -n -s4-X 4 6.000 0.000 3.000 +X -n -sx-X 4 6.000 0.000 3.000 +X -n -s6-X 6 6.600 180.000 2.000 +X -n -sy-X 6 6.600 180.000 2.000 +X -n1-c2-X 2 0.000 180.000 2.000 +X -n1-c3-X 3 0.000 180.000 2.000 +X -n1-ca-X 2 0.000 180.000 2.000 +X -n1-cb-X 2 0.000 180.000 2.000 +X -n1-cc-X 2 0.000 180.000 2.000 +X -n1-cd-X 2 0.000 180.000 2.000 +X -n1-ce-X 2 0.000 180.000 2.000 +X -n1-cf-X 2 0.000 180.000 2.000 +X -n1-cu-X 2 0.000 180.000 2.000 +X -n1-cv-X 2 0.000 180.000 2.000 +X -n1-cx-X 3 0.000 180.000 2.000 +X -n1-cy-X 3 0.000 180.000 2.000 +X -n1-n -X 2 0.000 180.000 2.000 +X -n1-n1-X 1 0.000 180.000 2.000 +X -n1-n2-X 1 0.000 180.000 2.000 +X -n1-n3-X 2 0.000 180.000 2.000 +X -n1-n4-X 3 0.000 180.000 2.000 +X -n1-na-X 2 0.000 180.000 2.000 +X -n1-nb-X 2 0.000 180.000 2.000 +X -n1-nc-X 2 0.000 180.000 2.000 +X -n1-nd-X 2 0.000 180.000 2.000 +X -n1-ne-X 2 0.000 180.000 2.000 +X -n1-nf-X 2 0.000 180.000 2.000 +X -n1-nh-X 2 0.000 180.000 2.000 +X -n1-no-X 2 0.000 180.000 2.000 +X -n1-oh-X 1 0.000 180.000 2.000 +X -n1-os-X 1 0.000 180.000 2.000 +X -n1-p2-X 1 0.000 180.000 2.000 +X -n1-pb-X 1 0.000 180.000 2.000 +X -n1-pc-X 1 0.000 180.000 2.000 +X -n1-pd-X 1 0.000 180.000 2.000 +X -n1-pe-X 1 0.000 180.000 2.000 +X -n1-pf-X 1 0.000 180.000 2.000 +X -n1-p3-X 2 0.000 180.000 2.000 +X -n1-p4-X 2 0.000 180.000 2.000 +X -n1-px-X 2 0.000 180.000 2.000 +X -n1-p5-X 3 0.000 180.000 2.000 +X -n1-py-X 3 0.000 180.000 2.000 +X -n1-s2-X 1 0.000 180.000 2.000 +X -n1-sh-X 1 0.000 180.000 2.000 +X -n1-ss-X 1 0.000 180.000 2.000 +X -n1-s4-X 2 0.000 180.000 2.000 +X -n1-sx-X 2 0.000 180.000 2.000 +X -n1-s6-X 3 0.000 180.000 2.000 +X -n1-sy-X 3 0.000 180.000 2.000 +X -n2-n2-X 1 3.000 180.000 -2.000 double bond +X -n2-n2-X 1 2.800 0.000 1.000 double bond +X -n2-ne-X 1 3.000 180.000 -2.000 double bond +X -n2-ne-X 1 2.800 0.000 1.000 double bond +X -n2-nf-X 1 3.000 180.000 -2.000 double bond +X -n2-nf-X 1 2.800 0.000 1.000 double bond +X -ne-nf-X 1 3.000 180.000 -2.000 double bond +X -ne-nf-X 1 2.800 0.000 1.000 double bond +X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol +X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol +X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol +X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol +X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol +X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X +X -n2-nc-X 1 2.800 0.000 1.000 +X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X +X -n2-nd-X 1 2.800 0.000 1.000 +X -n2-n3-X 2 12.200 180.000 2.000 +X -ne-n3-X 2 12.200 180.000 2.000 +X -nf-n3-X 2 12.200 180.000 2.000 +X -n2-n4-X 3 24.000 180.000 2.000 +X -ne-n4-X 3 24.000 180.000 2.000 +X -nf-n4-X 3 24.000 180.000 2.000 +X -n2-na-X 2 3.400 180.000 2.000 +X -ne-na-X 2 3.400 180.000 2.000 +X -nf-na-X 2 3.400 180.000 2.000 +X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n2-nh-X 2 5.600 180.000 2.000 +X -ne-nh-X 2 5.600 180.000 2.000 +X -nf-nh-X 2 5.600 180.000 2.000 +X -n2-no-X 2 1.500 180.000 2.000 +X -ne-no-X 2 1.500 180.000 2.000 +X -nf-no-X 2 1.500 180.000 2.000 +X -n2-oh-X 1 3.200 180.000 2.000 +X -ne-oh-X 1 3.200 180.000 2.000 +X -nf-oh-X 1 3.200 180.000 2.000 +X -n2-os-X 1 3.000 180.000 2.000 +X -ne-os-X 1 3.000 180.000 2.000 +X -nf-os-X 1 3.000 180.000 2.000 +X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol. +X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol. +X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol. +X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -ne-pe-X 1 0.600 0.000 1.000 single bond +X -nf-pf-X 1 0.600 0.000 1.000 single bond +X -n2-p3-X 2 4.200 180.000 2.000 +X -n2-p4-X 2 13.300 180.000 2.000 estimated !!! +X -ne-p4-X 2 13.300 180.000 2.000 estimated !!! +X -nf-p4-X 2 13.300 180.000 2.000 estimated !!! +X -n2-p5-X 3 20.000 180.000 2.000 estimated !!! +X -ne-p5-X 3 3.000 180.000 3.000 +X -nf-p5-X 3 3.000 180.000 3.000 +X -ne-px-X 3 3.000 180.000 3.000 +X -nf-px-X 3 3.000 180.000 3.000 +X -n2-sh-X 1 2.100 180.000 2.000 +X -ne-sh-X 1 2.100 180.000 2.000 +X -nf-sh-X 1 2.100 180.000 2.000 +X -n2-ss-X 1 2.800 180.000 -2.000 +X -n2-ss-X 1 1.300 180.000 1.000 +X -ne-ss-X 1 2.800 180.000 -2.000 +X -ne-ss-X 1 1.300 180.000 1.000 +X -nf-ss-X 1 2.800 180.000 -2.000 +X -nf-ss-X 1 1.300 180.000 1.000 +X -n2-s4-X 2 13.300 180.000 2.000 estimated !!! +X -ne-sx-X 2 3.000 180.000 3.000 +X -nf-sx-X 2 3.000 180.000 3.000 +X -n2-s6-X 3 20.000 180.000 2.000 estimated !!! +X -ne-sy-X 3 1.500 180.000 -3.000 +X -ne-sy-X 3 20.400 180.000 1.000 +X -nf-sy-X 3 1.500 180.000 -3.000 +X -nf-sy-X 3 20.400 180.000 1.000 +X -n3-n3-X 4 9.000 0.000 2.000 +X -n3-n4-X 6 1.500 0.000 3.000 +X -n3-na-X 4 6.400 0.000 2.000 +X -n3-nh-X 4 7.600 0.000 2.000 +X -n3-no-X 4 16.000 180.000 2.000 +X -n3-oh-X 1 2.200 0.000 2.000 +X -n3-os-X 1 1.800 0.000 2.000 +X -n3-p2-X 2 6.400 180.000 2.000 +X -n3-pe-X 2 6.400 180.000 2.000 +X -n3-pf-X 2 6.400 180.000 2.000 +X -n3-p3-X 4 9.400 0.000 2.000 +X -n3-p4-X 4 8.400 180.000 2.000 +X -n3-px-X 4 8.400 180.000 2.000 +X -n3-p5-X 6 18.000 180.000 2.000 +X -n3-py-X 6 18.000 180.000 2.000 +X -n3-sh-X 1 3.100 0.000 2.000 +X -n3-ss-X 1 2.600 0.000 2.000 +X -n3-s4-X 4 15.000 0.000 2.000 +X -n3-sx-X 4 15.000 0.000 2.000 +X -n3-s6-X 6 18.800 0.000 2.000 +X -n3-sy-X 6 18.800 0.000 2.000 +X -n4-n4-X 9 1.700 0.000 3.000 +X -n4-na-X 6 1.400 0.000 3.000 +X -n4-nh-X 6 1.100 0.000 3.000 +X -n4-no-X 6 0.500 180.000 3.000 +X -n4-oh-X 3 1.000 0.000 3.000 +X -n4-os-X 3 1.700 0.000 3.000 +X -n4-p2-X 3 0.500 180.000 3.000 +X -n4-pe-X 3 0.500 180.000 3.000 +X -n4-pf-X 3 0.500 180.000 3.000 +X -n4-p3-X 6 0.900 0.000 3.000 +X -n4-p4-X 4 0.200 0.000 3.000 +X -n4-px-X 4 0.200 0.000 3.000 +X -n4-p5-X 9 0.800 0.000 3.000 +X -n4-py-X 9 0.800 0.000 3.000 +X -n4-sh-X 3 2.000 0.000 3.000 +X -n4-ss-X 3 1.000 0.000 3.000 +X -n4-s4-X 6 1.700 0.000 3.000 +X -n4-sx-X 6 1.700 0.000 3.000 +X -n4-s6-X 9 1.200 0.000 3.000 +X -n4-sy-X 9 1.200 0.000 3.000 +X -na-na-X 4 3.600 0.000 2.000 +X -na-nh-X 4 4.800 0.000 2.000 +X -na-no-X 4 24.000 180.000 2.000 +X -na-oh-X 2 2.000 0.000 2.000 +X -na-os-X 2 1.300 0.000 2.000 +X -na-p2-X 1 1.000 180.000 2.000 +X -na-pe-X 1 1.000 180.000 2.000 +X -na-pf-X 1 1.000 180.000 2.000 +X -na-p3-X 4 5.800 0.000 2.000 +X -na-p4-X 4 4.400 0.000 3.000 +X -na-px-X 4 4.400 0.000 3.000 +X -na-p5-X 6 5.000 180.000 2.000 +X -na-py-X 6 5.000 180.000 2.000 +X -na-sh-X 2 3.600 0.000 2.000 +X -na-ss-X 2 15.600 0.000 2.000 +X -na-s4-X 4 4.200 0.000 2.000 +X -na-sx-X 4 4.200 0.000 2.000 +X -na-s6-X 6 22.000 180.000 2.000 +X -na-sy-X 6 22.000 180.000 2.000 +X -nh-nh-X 4 7.200 180.000 3.000 +X -nh-no-X 4 10.200 180.000 2.000 +X -nh-oh-X 2 3.000 0.000 2.000 +X -nh-os-X 2 3.000 0.000 1.000 +X -nh-p2-X 2 2.800 180.000 2.000 +X -nh-pe-X 2 2.800 180.000 2.000 +X -nh-pf-X 2 2.800 180.000 2.000 +X -nh-p3-X 4 9.400 0.000 2.000 +X -nh-p4-X 4 4.700 0.000 3.000 +X -nh-px-X 4 4.700 0.000 3.000 +X -nh-p5-X 6 4.800 0.000 2.000 +X -nh-py-X 6 4.800 0.000 2.000 +X -nh-sh-X 2 3.200 0.000 2.000 +X -nh-ss-X 2 4.200 0.000 2.000 +X -nh-s4-X 4 3.000 0.000 -2.000 +X -nh-s4-X 4 0.400 180.000 3.000 +X -nh-sx-X 4 3.000 0.000 -2.000 +X -nh-sx-X 4 0.400 180.000 3.000 +X -nh-s6-X 6 0.600 180.000 2.000 +X -nh-sy-X 6 0.600 180.000 2.000 +X -no-no-X 4 1.600 180.000 -4.000 +X -no-no-X 4 7.200 180.000 2.000 +X -no-oh-X 2 7.800 180.000 2.000 +X -no-os-X 2 6.000 180.000 2.000 +X -no-p2-X 1 0.300 180.000 2.000 +X -no-pe-X 1 0.300 180.000 2.000 +X -no-pf-X 1 0.300 180.000 2.000 +X -no-p3-X 4 7.600 180.000 2.000 +X -no-p4-X 4 2.300 180.000 2.000 +X -no-px-X 4 2.300 180.000 2.000 +X -no-p5-X 6 14.400 0.000 -2.000 +X -no-p5-X 6 2.400 0.000 3.000 +X -no-py-X 6 14.400 0.000 -2.000 +X -no-py-X 6 2.400 0.000 3.000 +X -no-sh-X 2 4.600 180.000 2.000 +X -no-ss-X 2 5.400 180.000 2.000 +X -no-s4-X 4 10.400 180.000 2.000 +X -no-sx-X 4 10.400 180.000 2.000 +X -no-s6-X 6 2.000 0.000 2.000 +X -no-sy-X 6 2.000 0.000 2.000 +X -oh-oh-X 1 1.600 0.000 2.000 +X -oh-os-X 1 1.600 0.000 2.000 +X -oh-p2-X 1 1.500 180.000 2.000 +X -oh-pe-X 1 1.500 180.000 2.000 +X -oh-pf-X 1 1.500 180.000 2.000 +X -oh-p3-X 2 0.800 180.000 3.000 +X -oh-p4-X 2 1.400 0.000 1.000 +X -oh-px-X 2 1.400 0.000 1.000 +X -oh-p5-X 3 1.600 0.000 3.000 +X -oh-py-X 3 1.600 0.000 3.000 +X -oh-sh-X 1 2.400 0.000 2.000 +X -oh-ss-X 1 2.400 0.000 2.000 +X -oh-s4-X 2 10.000 0.000 1.000 +X -oh-sx-X 2 10.000 0.000 1.000 +X -oh-s6-X 3 28.500 180.000 1.000 +X -oh-sy-X 3 28.500 180.000 1.000 +X -os-os-X 1 1.000 0.000 1.000 +X -os-ss-X 1 2.200 0.000 2.000 +X -os-sh-X 1 1.800 0.000 2.000 +X -os-s4-X 2 3.300 0.000 3.000 +X -os-sx-X 2 3.300 0.000 3.000 +X -os-s6-X 3 3.600 180.000 2.000 +X -os-sy-X 3 3.600 180.000 2.000 +X -os-p2-X 1 3.000 180.000 -2.000 +X -os-p2-X 1 2.000 180.000 1.000 +X -os-pe-X 1 3.000 180.000 -2.000 +X -os-pe-X 1 2.000 180.000 1.000 +X -os-pf-X 1 3.000 180.000 -2.000 +X -os-pf-X 1 2.000 180.000 1.000 +X -os-p3-X 2 4.400 0.000 2.000 +X -os-p4-X 2 2.100 180.000 2.000 +X -os-px-X 2 2.100 180.000 2.000 +X -os-p5-X 3 2.400 0.000 2.000 +X -os-py-X 3 2.400 0.000 2.000 +X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -pe-pe-X 1 1.200 180.000 2.000 single bond +X -pf-pf-X 1 1.200 180.000 2.000 single bond +X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol. +X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol. +X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol. +X -p2-p3-X 2 2.400 0.000 1.000 +X -pe-p3-X 2 2.400 0.000 1.000 +X -pf-p3-X 2 2.400 0.000 1.000 +X -p2-p4-X 2 13.300 180.000 2.000 estimated !!! +X -pe-px-X 2 4.900 0.000 2.000 +X -pf-px-X 2 4.900 0.000 2.000 +X -p2-p5-X 3 20.000 180.000 2.000 estimated !!! +X -pe-py-X 3 5.700 0.000 1.000 +X -pf-py-X 3 5.700 0.000 1.000 +X -p2-sh-X 1 1.400 180.000 2.000 +X -pe-sh-X 1 1.400 180.000 2.000 +X -pf-sh-X 1 1.400 180.000 2.000 +X -p2-ss-X 1 1.400 180.000 2.000 +X -pe-ss-X 1 1.400 180.000 2.000 +X -pf-ss-X 1 1.400 180.000 2.000 +X -p2-s4-X 2 13.300 180.000 2.000 estimated !!! +X -pe-sx-X 2 3.000 0.000 2.000 +X -pf-sx-X 2 3.000 0.000 2.000 +X -p2-s6-X 3 20.000 180.000 2.000 estimated !!! +X -pe-sy-X 3 1.200 180.000 3.000 +X -pf-sy-X 3 1.200 180.000 3.000 +X -p3-p3-X 4 2.000 0.000 3.000 +X -p3-p4-X 4 3.600 0.000 1.000 +X -p3-px-X 4 3.600 0.000 1.000 +X -p3-p5-X 6 11.000 180.000 2.000 +X -p3-py-X 6 11.000 180.000 2.000 +X -p3-sh-X 2 9.200 0.000 2.000 +X -p3-ss-X 2 2.300 0.000 3.000 +X -p3-s4-X 4 15.400 0.000 2.000 +X -p3-sx-X 4 15.400 0.000 2.000 +X -p3-s6-X 6 1.600 0.000 3.000 +X -p3-sy-X 6 1.600 0.000 3.000 +X -p4-p4-X 4 26.600 180.000 2.000 estimated !!! +X -px-px-X 4 5.800 180.000 2.000 +X -p4-p5-X 6 39.900 180.000 2.000 estimated !!! +X -px-py-X 6 1.900 180.000 2.000 +X -p4-s4-X 4 26.600 180.000 2.000 estimated !!! +X -px-sx-X 4 3.400 0.000 1.000 +X -p4-s6-X 6 39.900 180.000 2.000 estimated !!! +X -px-sy-X 6 0.700 0.000 3.000 +X -p4-sh-X 2 0.500 180.000 1.000 +X -px-sh-X 2 0.500 180.000 1.000 +X -p4-ss-X 2 1.200 180.000 2.000 +X -px-ss-X 2 1.200 180.000 2.000 +X -p5-p5-X 9 60.000 180.000 2.000 estimated !!! +X -py-py-X 9 5.400 0.000 2.000 +X -p5-sh-X 3 0.900 0.000 3.000 +X -py-sh-X 3 0.900 0.000 3.000 +X -p5-ss-X 3 11.400 180.000 2.000 +X -py-ss-X 3 11.400 180.000 2.000 +X -p5-s4-X 6 40.000 180.000 2.000 estimated !!! +X -py-sx-X 6 1.600 0.000 3.000 +X -p5-s6-X 9 60.000 180.000 2.000 estimated !!! +X -py-sy-X 9 2.500 0.000 3.000 +X -sh-sh-X 1 5.600 0.000 3.000 +X -sh-ss-X 1 5.300 0.000 3.000 +X -sh-s4-X 2 1.400 0.000 3.000 +X -sh-sx-X 2 1.400 0.000 3.000 +X -sh-s6-X 3 14.000 180.000 2.000 +X -sh-sy-X 3 14.000 180.000 2.000 +X -ss-ss-X 1 0.000 0.000 3.000 +X -ss-s4-X 2 0.600 0.000 3.000 +X -ss-sx-X 2 0.600 0.000 3.000 +X -ss-s6-X 3 9.200 180.000 2.000 +X -ss-sy-X 3 9.200 180.000 2.000 +X -s4-s4-X 4 26.600 180.000 2.000 estimated !!! +X -sx-sx-X 4 2.500 0.000 3.000 +X -s4-s6-X 6 40.000 180.000 2.000 estimated !!! +X -sx-sy-X 6 26.000 180.000 2.000 +X -s6-s6-X 9 60.000 180.000 2.000 estimated !!! +X -sy-sy-X 9 1.400 180.000 2.000 +c3-c -sh-hs 1 2.250 180.000 -2.000 +c3-c -sh-hs 1 1.300 180.000 1.000 +c2-c2-ss-c3 1 1.100 180.000 -2.000 +c2-c2-ss-c3 1 0.700 180.000 3.000 +c2-c2-n -c 1 0.650 180.000 -2.000 +c2-c2-n -c 1 1.200 180.000 1.000 +c -n -p2-c2 1 1.000 180.000 -2.000 +c -n -p2-c2 1 1.900 180.000 1.000 +n -c3-c -n 1 1.700 180.000 -1. +n -c3-c -n 1 2.000 180.000 2. +c -n -c3-c 1 0.850 180.000 -2. +c -n -c3-c 1 0.800 0.000 1. +c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94 +c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94 +c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94 +c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94 +c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94 +c2-ne-p5-o 1 0.00 0.0 -3. +c2-ne-p5-o 1 2.30 0.0 1. +c2-nf-p5-o 1 0.00 0.0 -3. +c2-nf-p5-o 1 2.30 0.0 1. +ce-ne-p5-o 1 0.00 0.0 -3. +ce-ne-p5-o 1 2.30 0.0 1. +ce-nf-p5-o 1 0.00 0.0 -3. +ce-nf-p5-o 1 2.30 0.0 1. +cf-ne-p5-o 1 0.00 0.0 -3. +cf-ne-p5-o 1 2.30 0.0 1. +cf-nf-p5-o 1 0.00 0.0 -3. +cf-nf-p5-o 1 2.30 0.0 1. +hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230 +hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE +c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230 +c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230 +c3-n3-nh-ca 1 1.90 0.0 -2. +c3-n3-nh-ca 1 1.90 0.0 3. +c3-n3-p5-o 1 3.00 180.0 -2. +c3-n3-p5-o 1 2.30 0.0 3. +ca-nh-oh-ho 1 1.20 0.0 -1. +ca-nh-oh-ho 2 3.00 0.0 2. +oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 +oh-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 +os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 +os-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 +h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 +h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 +hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 +hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 +hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999 +hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999 +hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999 +hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999 +ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999 +ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999 +ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999 +ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999 +c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999 +c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999 +c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999 +c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999 +c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999 +c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999 +c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999 +c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999 +c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999 +c3-c3-os-c3 1 0.383 0.0 -3. +c3-c3-os-c3 1 0.1 180.0 2. +c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999 +c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999 +c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999 +c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999 +c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999 +c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK +c3-os-c3-na 1 0.65 0.0 2. Piotr et al. +o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999 +o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999 +os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK +os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK +os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK +os-c3-c3-os 1 1.175 0.0 2. Piotr et al. +os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK +os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK +oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK +oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK +f -c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 +f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999 +cl-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 +cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999 +br-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 +br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999 +h1-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 +h1-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 +h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 +hc-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 +hc-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 +hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 + +X -o -c -o 1.1 180. 2. JCC,7,(1986),230 +X -X -c -o 10.5 180. 2. JCC,7,(1986),230 +X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes +X -X -n -hn 1.1 180. 2. JCC,7,(1986),230 +X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230 +X -X -na-hn 1.1 180. 2. JCC,7,(1986),230 +X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230 +X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230 +c -c2-c2-c3 1.1 180. 2. dac guess, 9/94 +c -ca-ca-c3 1.1 180. 2. dac guess, 9/94 +c -c3-n -hn 1.1 180. 2. Junmei et al.1999 +c -c3-n -o 1.1 180. 2. Junmei et al.1999 +c2-c2-na-c3 1.1 180. 2. +c2-c -c2-c3 1.1 180. 2. +c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999 +c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999 +c2-hc-c -o 1.1 180. 2. Junmei et al.1999 +c3-o -c -oh 1.1 180. 2. +c3-c2-c2-n2 1.1 180. 2. +c3-c2-c2-na 1.1 180. 2. +c3-ca-ca-n2 1.1 180. 2. +c3-ca-ca-na 1.1 180. 2. +ca-ca-ca-c2 1.1 180. 2. +ca-ca-ca-c3 1.1 180. 2. +ca-ca-ca-f 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-br 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-i 1.1 180. 2. Junmei et al.1999 +ca-ca-c -oh 1.1 180. 2. (not used in tyr!) +ca-ca-na-c3 1.1 180. 2. +ca-c -ca-c3 1.1 180. 2. +ca-hc-c -o 1.1 180. 2. Junmei et al.1999 +ca-n2-ca-n2 1.1 180. 2. dac, 10/94 +hc-o -c -oh 1.1 180. 2. Junmei et al.1999 +hc-o -c -os 1.1 180. 2. +n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94 +n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94 +na-n2-ca-n2 1.1 180. 2. dac, 10/94 + + hw ow 0000. 0000. 4. flag for fast water + + +MOD4 RE + h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 + h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 + h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 + h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor + h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor + ha 1.4590 0.0150 Spellmeyer + hc 1.4870 0.0157 OPLS + hn 0.6000 0.0157 !Ferguson base pair geom. + ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 + hp 0.6000 0.0157 same to hs (be careful !) + hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP + hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 + hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 + o 1.6612 0.2100 OPLS + oh 1.7210 0.2104 OPLS + os 1.6837 0.1700 OPLS ether + ow 1.7683 0.1520 TIP3P water model + c 1.9080 0.0860 OPLS + c1 1.9080 0.2100 cp C DLM 11/2007 well depth from OPLS replacing 0.0860 + c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C + c3 1.9080 0.1094 OPLS + ca 1.9080 0.0860 OPLS + cc 1.9080 0.0860 OPLS + cd 1.9080 0.0860 OPLS + ce 1.9080 0.0860 OPLS + cf 1.9080 0.0860 OPLS + cg 1.9080 0.2100 DLM 12/2007 as c1 + ch 1.9080 0.2100 DLM 12/2007 as c1 + cp 1.9080 0.0860 OPLS + cq 1.9080 0.0860 OPLS + cu 1.9080 0.0860 OPLS + cv 1.9080 0.0860 OPLS + cx 1.9080 0.0860 OPLS + cy 1.9080 0.0860 OPLS + cz 1.9080 0.0860 OPLS + n 1.8240 0.1700 OPLS + n1 1.8240 0.1700 OPLS + n2 1.8240 0.1700 OPLS + n3 1.8240 0.1700 OPLS + n4 1.8240 0.1700 OPLS + na 1.8240 0.1700 OPLS + nb 1.8240 0.1700 OPLS + nc 1.8240 0.1700 OPLS + nd 1.8240 0.1700 OPLS + ne 1.8240 0.1700 OPLS + nf 1.8240 0.1700 OPLS + nh 1.8240 0.1700 OPLS + no 1.8240 0.1700 OPLS + s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + p2 2.1000 0.2000 JCC,7,(1986),230; + p3 2.1000 0.2000 JCC,7,(1986),230; + p4 2.1000 0.2000 JCC,7,(1986),230; + p5 2.1000 0.2000 JCC,7,(1986),230; + pb 2.1000 0.2000 JCC,7,(1986),230; + px 2.1000 0.2000 JCC,7,(1986),230; + py 2.1000 0.2000 JCC,7,(1986),230; + f 1.75 0.061 Gough et al. JCC 13,(1992),963. + cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3 + br 2.02 0.420 Junmei, 2010 + i 2.15 0.50 Junmei, 2010 + +END + +--------------------------------------------------------------------------------------------------------------------------- +This is an improved version of gaff 1.0. We have modified some parameters +according to users' feedback. We would like to thank users who provide +nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We +are in a process of developing a new generation of general amber force +field (gaff2). This version is a meta-version between gaff1 and gaff2. +!!!Suggestions/criticisms/comments are always welcome !!! +--------------------------------------------------------------------------- + +Equilibrium Sources +SOURCE1 +Authors: Frank H. Allen, Olga Kennard and David G. Watson +Title : Tables of Bond lengths determined by X-ray and neutron +diffraction. Part 1. Bond lengths in organic compounds +Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19 + +SOURCE2 +Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, +R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. +Title : Molecular structures of gas-phase polyatomic molecules determined +by spectroscopic methods +Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619 + +SOURCE3 +Optimized geometries at MP2/6-31G* level + +SOURCE4 +Optimized geometries at B3LYP/6-31G* level + +Bond stretching parameter format +atom_type force_constant equ. length source_ID occurrence rmsd +xx-yy 581.1 1.288 SOURCE1 103 0.0100 + +atom_type force_constant equ. angle source_ID occurrence rmsd +xx-yy-zz 35.450 103.620 SOURCE3 3 0.7078 + +--------------------------------------------------------------------------- +Major changes from gaff.dat version 1.0 + +1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole) +only have cc or cd atom types (no c2). This is suggested by Gabriel +Rocklin from UCSF. This modification improves the planarity of +multiple-ring systems + +2. New van der Waals parameters have been developed for br and i atom +types. The current parameters can well reproduce the experimental density +data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for +CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and +1.84, respectively. (Junmei, unpublished result) + +3. New van der Waals parameters have been suggested by David Mobley for +c1, cg and ch atom types. The justification of the changes is discussed at +http://dx.doi.org/10.1021/ct800409d + +4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed +or experimental drugs/bio-actives. Reliable bond length and bond angle +equilibrium parameters were obtained by statistics: each bond length +parameter must show up in at least five times and has a rmsd smaller than +0.02 angstroms; each bond angle parameter must show up at least five times +and has a rmsd smaller than 2.5 degrees. Those new parameters not showing +up in old gaff were directly added into gaff 1.x; and some low-quality +gaff parameters which show up less than five times or have large rmsd +values (>0.02 angstroms for bond length and >5 degrees for bond angles) +were replaced with those newly generated. Here are the numbers: + +Bond length: 59 low quality parameters were replaced and 56 new parameters +were introduced. + +Bond angle: 437 low quality parameters were replaced and 618 new +parameters were introduced. + +--------------------------------------------------------------------------- +