Fip_1.log OpenBabel04281816343D Gaussian scr1/g09_d1/g09/g09 #P B3LYP/6-31G(d) opt=tight int=finegrid scf=tight 11 10 0 0 0 0 0 0 0 0999 V2000 -0.2811 0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.5841 1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.5841 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.0681 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -1.1869 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -1.2583 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.0681 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 -1.2583 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 -1.1869 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 0.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 1.0413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > B3LYP $$$$ r_ipc_1.log OpenBabel04281816343D Gaussian scr1/g09_d1/g09/g09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.5317 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -0.1977 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.1977 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 0.4404 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -1.0808 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -0.5714 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 0.4404 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -0.5714 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 -1.0808 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6055 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 7 3 1 0 0 0 0 9 3 1 0 0 0 0 M RAD 1 1 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_15.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 1.9151 -1.3755 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -0.7872 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -1.0785 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -1.9486 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 -2.5350 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -2.2515 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2992 0.4350 0.7194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 0.4650 -0.8997 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 0.0486 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -1.2554 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -1.5546 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 -0.5627 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 0.7382 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 1.0552 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.4300 0.5983 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.8730 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 -0.5778 -1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.0442 1.3267 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 -2.0739 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -0.7012 2.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -0.1322 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 -0.6342 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -2.1744 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -3.2155 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -2.6940 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -2.0110 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -2.5637 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 -0.8036 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 1.5069 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 2.0605 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 3.1023 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 2.7707 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 2.7958 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 3.5687 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.8348 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 2.7721 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 4.1861 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 4.1439 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 4.1185 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 5.1814 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 19 18 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 37 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_1.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 1.8303 -1.3742 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -0.8316 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -1.1897 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 -2.0797 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -2.6209 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -2.2721 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 0.4959 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 0.4538 -0.9476 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 0.1603 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -1.1422 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -1.3451 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 -0.2617 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 1.0355 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 1.2568 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8516 1.4881 0.4470 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 1.8241 -1.4406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -0.6777 -1.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.9544 1.3118 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -1.9796 1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -0.5405 2.6316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 -0.1629 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 -0.7822 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 -2.3577 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -3.3183 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 -2.6800 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -1.9698 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0649 -2.3512 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 -0.4284 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 1.8756 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 2.2560 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 3.1948 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 3.8501 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 3.1132 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6339 3.0333 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 4.0182 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 2.2587 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 2.8123 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 3.6032 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 1.8968 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 2.6586 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 12 28 1 0 0 0 0 13 12 1 0 0 0 0 13 29 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 19 18 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_32.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 1.8667 -1.6433 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 -2.7773 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -3.5420 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 -3.1705 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 -2.0355 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -1.2596 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 0.2645 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 1.2940 -0.2303 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 0.1379 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -0.5646 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -1.4329 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7916 -1.5876 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -0.8733 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 0.0007 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 1.3086 0.4158 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 2.3269 0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 1.6348 -1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.6683 -1.2003 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 0.1707 -2.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -1.5213 -1.6253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -3.0534 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 -4.4294 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -3.7712 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -1.7551 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 -0.3806 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 -0.4346 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 -1.9876 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6052 -2.2657 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 -0.9918 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 0.5764 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 3.0208 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 2.3684 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 3.6504 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 2.9421 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 4.5081 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 4.0282 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 3.5678 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 4.5236 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 3.7664 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 2.8804 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_23.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -1.7858 -1.6093 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -2.6529 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -3.5139 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -3.3309 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -2.2879 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 -1.4149 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 0.3082 -0.2231 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.3624 0.0909 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 0.1785 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.0814 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -0.9714 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -1.5795 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -1.3024 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -0.4171 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 1.3314 -0.6093 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 2.2998 -1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 1.8258 1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -0.5275 1.1659 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 0.3604 2.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.3111 1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -2.7848 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -4.3300 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -4.0073 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 -2.1537 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 -0.6009 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 0.4148 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -1.1843 -2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 -2.2701 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -1.7749 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -0.1936 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 2.9865 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 2.8190 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 2.4309 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 3.1381 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 1.4960 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 2.2447 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 4.0873 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 3.9649 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 4.1271 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 5.0678 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 37 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 36 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 37 38 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_30.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6073 -0.4164 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 0.7876 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 0.7551 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 -0.4637 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -1.6581 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -1.6447 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 -0.1523 0.8899 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -1.0720 -0.5339 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -0.8774 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -0.1179 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 -0.0024 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 -0.6382 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -1.3984 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -1.5265 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 1.3354 0.3700 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -2.4565 -0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.4187 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.3853 1.5789 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 0.8251 2.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 -1.7061 2.1942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 1.7186 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 1.6801 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 -0.4825 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 -2.6032 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -2.5590 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 0.3611 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 0.5820 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -0.5440 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -1.8933 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -2.1156 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 3.4625 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 3.4148 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 3.9916 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 5.0917 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 3.7455 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 3.5831 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 3.4345 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 4.4295 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 3.1454 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 2.7353 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 37 39 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_20.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -2.4970 -0.5917 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 0.5555 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 0.4783 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -0.7290 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -1.8682 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -1.8102 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.1850 0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -1.0148 -0.5407 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 -0.6828 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.3546 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 -1.1132 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3091 -0.2189 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.4389 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 0.2108 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 1.3222 0.4616 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -2.4334 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -0.3635 -1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -0.5073 1.5948 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 0.6791 2.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -1.8318 2.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0565 1.4749 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 1.3586 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1155 -0.7833 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -2.8062 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -2.6836 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 -2.0492 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -1.6247 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 -0.0367 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 1.1282 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 0.7022 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 3.4345 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 3.3822 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 3.3407 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 2.5337 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 3.1592 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 4.2786 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 4.0301 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 3.6279 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 5.1255 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 3.8361 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_34.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 1.7532 -1.6193 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -1.3999 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 -2.1552 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 -3.1081 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -3.3180 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -2.5736 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 0.3586 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 1.3693 -0.3443 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 0.2504 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 0.2016 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 -0.6412 1.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 -1.4118 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -1.3450 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 -0.5092 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0728 1.4277 0.2081 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 2.4640 0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 1.6187 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -0.6870 -1.2262 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 0.0541 -2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -1.5413 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -0.6600 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -2.0006 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 -3.6935 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -4.0646 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -2.7289 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 0.8209 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.6910 2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -2.0651 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -1.9433 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 -0.4471 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 3.1684 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 3.7271 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 3.4277 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 3.5432 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 4.3562 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 2.6154 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 2.5409 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 3.2758 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 1.7330 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 2.1373 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 5 2 0 0 0 0 7 15 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 37 31 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_16.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -2.6085 -0.4336 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -1.4767 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -1.2410 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 0.0131 -1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 1.0424 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 0.8252 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -0.3713 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -0.9695 -0.6609 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -0.7640 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -1.5876 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -1.4449 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -0.4979 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4871 0.3115 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 0.1834 -1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 1.1937 0.7306 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -2.3943 -0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -0.0944 -1.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.7249 1.5555 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 0.2822 2.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3793 -2.1513 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -2.4424 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 -2.0394 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 0.1882 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 2.0124 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 1.6008 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -2.3204 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 -2.0744 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2717 -0.3935 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 1.0409 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 0.7936 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 3.3823 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 3.4920 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 3.5779 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 4.6498 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 3.1855 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 3.0856 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 3.5089 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 4.5699 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 3.0577 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 3.0271 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_25.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -2.5357 -0.5656 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 0.6225 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1106 0.6174 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -0.5593 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -1.7399 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -1.7541 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -0.2374 0.9449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -0.9563 -0.5704 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 -0.7059 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 0.1375 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 0.2922 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -0.3889 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -1.2337 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -1.4019 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 1.3119 0.6380 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 -2.3808 -0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -0.1894 -1.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -0.5748 1.5595 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.5662 2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -1.9333 2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 1.5183 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 1.5307 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 -0.5570 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -2.6537 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -2.6595 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 0.6498 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 0.9424 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 -0.2639 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 -1.7633 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -2.0558 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 3.4905 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 3.5447 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 3.5266 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 4.5627 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 3.1041 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 2.9672 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 3.8490 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 4.9374 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 3.3577 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 3.5703 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 37 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_40.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -0.2680 1.7514 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 2.3798 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 3.4647 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 3.9147 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 3.2859 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 2.1963 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -1.0538 1.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 -2.1156 0.3451 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -1.1567 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -0.9433 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -0.2434 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 0.2301 -1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 0.0045 -2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -0.6973 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 -0.5775 -0.0084 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -2.8059 1.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -2.8148 -0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 0.4024 2.0141 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 0.1578 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.6368 2.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 2.0309 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 3.9670 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 4.7649 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 3.6446 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 1.7054 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -1.3225 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 -0.0759 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 0.7693 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 0.3653 -3.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.9025 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -0.4208 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 0.5275 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 -0.3895 -2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -0.3554 -3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -1.2924 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.4925 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -1.6653 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 -1.8734 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -2.5289 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -1.5882 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 6 1 1 0 0 0 0 7 18 1 0 0 0 0 8 7 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_47.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -1.9595 -0.7597 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -0.4202 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 0.4894 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 1.0375 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 0.6826 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -0.2220 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -1.2077 1.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 0.3103 1.9658 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 1.6449 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 2.0366 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 3.1229 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 3.8047 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 3.4096 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 2.3252 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -0.9974 -0.1484 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 0.4191 2.5649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 0.2372 2.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -1.9679 0.4094 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -2.3746 1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -2.9326 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 -0.8713 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 0.7628 -3.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 1.7381 -2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 1.1038 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -0.5145 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 1.5098 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 3.4450 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 4.6540 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 3.9494 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 2.0216 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.3286 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -0.8659 -2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -0.5347 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 0.5365 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 -0.6705 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -0.8607 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 -2.8137 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -3.2635 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 -3.1562 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -3.2062 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 7 1 0 0 0 0 18 7 1 0 0 0 0 18 19 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 37 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 35 33 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_1_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.5254 1.3948 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 1.0078 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 1.9835 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 3.3123 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 3.6793 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 2.7178 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -0.6902 0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 0.2041 1.2310 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.2520 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 0.6658 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7995 0.3039 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 -0.9513 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -1.8559 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -1.5107 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -1.0126 1.1014 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -0.5081 2.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3782 1.6517 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.1609 -1.1561 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 0.7866 -1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -0.8773 -1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -0.0248 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6492 1.7041 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 4.0668 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 4.7140 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 2.9789 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 1.6303 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 1.0027 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -1.2268 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -2.8291 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 -2.1937 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -2.6179 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -2.2873 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 -2.7474 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -2.0239 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -3.7506 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -2.6081 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -3.2962 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -4.3846 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -3.1849 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -2.9025 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 33 36 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_16_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -2.1483 -1.0891 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -2.3522 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -2.5611 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -1.5225 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -0.2673 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0372 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.1334 0.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -0.8329 -0.5573 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -0.1967 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -0.8679 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -0.3710 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 0.7745 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 1.4304 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 0.9472 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.2160 0.6046 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -2.2729 -0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -0.2326 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -0.8200 1.6049 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.2708 2.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -2.0979 2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -3.1412 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -3.5358 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -1.6932 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.5365 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 0.9320 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -1.7581 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 -0.8784 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 1.1564 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 2.3175 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.4337 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 3.7052 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 4.0524 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 3.9061 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 4.8777 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 3.8920 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 3.1336 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 3.4418 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 4.3369 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 3.1446 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 2.6507 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 37 40 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_30_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -2.1483 -1.0891 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0372 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -0.2673 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -1.5226 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -2.5611 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -2.3522 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.1334 0.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -0.8329 -0.5572 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -0.1967 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 0.9472 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 1.4304 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 0.7745 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 -0.3710 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -0.8679 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.2160 0.6046 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -2.2729 -0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -0.2326 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -0.8200 1.6049 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 0.2708 2.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -2.0979 2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 0.9320 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.5365 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -1.6932 -2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -3.5358 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -3.1412 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.4336 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 2.3175 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4538 1.1564 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 -0.8784 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 -1.7581 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 3.7052 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 4.0524 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 3.9061 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 4.8777 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 3.1336 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 3.8920 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 3.4418 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 4.3369 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 2.6507 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 3.1447 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 37 39 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_20_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -2.7482 -0.2824 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 0.9453 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 1.8944 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 1.6095 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 0.3746 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 -0.5870 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -1.1312 0.8544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 -0.7710 -0.7963 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -0.9376 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -2.2129 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -2.3437 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -1.2157 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 0.0502 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 0.2025 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 0.0729 1.5726 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -1.8918 -1.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 0.6164 -1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -1.5000 1.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -1.2636 2.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -2.8110 0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 1.1383 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 2.8546 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 2.3543 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 0.1581 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -1.5506 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 -3.0730 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -3.3250 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 -1.3248 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 0.9233 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 1.1814 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 3.7129 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 3.1677 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 3.5973 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 2.6193 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 3.7483 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 4.3604 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 4.8206 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 4.9647 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 5.7912 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 4.6418 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 20 18 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 37 31 1 0 0 0 0 37 38 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_15_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.6582 -1.3685 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -0.8096 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 -1.5907 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -2.9004 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 -3.4423 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -2.6754 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 0.6852 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.0486 -1.2107 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 0.1642 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -0.9072 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -0.7293 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 0.4970 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 1.5571 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 1.3977 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 1.3052 -0.5599 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 0.8915 -2.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -1.4749 -1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -0.3886 1.3329 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -1.2218 1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 0.5406 2.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 0.2048 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 -1.1745 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -3.5030 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -4.4619 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -3.0717 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -1.8468 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 -1.5495 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4508 0.6279 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3843 2.5072 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 2.2036 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 2.7840 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 2.6292 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 2.7581 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 3.7607 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 2.0976 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 2.4268 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 3.4191 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 3.1195 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 3.1532 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 4.5231 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 12 11 1 0 0 0 0 12 28 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 14 13 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_25_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -2.9480 0.5998 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 1.5650 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 1.3859 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 0.2632 -1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 -0.6893 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 -0.5301 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 0.1618 0.6801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -1.4364 -0.1590 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -1.7574 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -1.4116 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -1.6684 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 -2.2577 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.5986 0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -2.3482 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 1.0697 -0.3523 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -2.3249 0.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -1.2597 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 0.8152 1.3863 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 2.2350 1.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -0.0641 2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 2.4353 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 2.1246 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 0.1309 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4084 -1.5581 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -1.2581 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 -0.9625 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 -1.4103 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 -2.4549 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -3.0602 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 -2.6078 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 2.5163 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 1.4291 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 3.2766 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 3.4941 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 2.7281 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 4.2518 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 3.1747 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 3.3719 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 2.5614 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 4.1520 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 7 1 0 0 0 0 8 16 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 33 34 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_34_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.4025 1.6492 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7309 1.4385 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4394 2.5070 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 3.7506 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 3.9413 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 2.8856 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -0.2910 -0.5116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 -1.5999 -0.2584 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -0.5622 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -0.1471 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 0.6260 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 0.9668 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 0.5378 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5801 -0.2350 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 -0.9255 -1.2562 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -2.3068 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -2.2849 1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 0.2988 0.9739 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -0.6964 1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 0.8158 1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 0.4687 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 2.3654 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 4.5772 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 4.9120 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 3.0121 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -0.4357 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 0.9568 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 1.5676 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 0.8031 2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -0.5732 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4694 -1.9298 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 -1.7007 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 -2.6746 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -2.4186 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -3.7692 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 -2.4749 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 -1.8739 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -2.8385 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4092 -1.6532 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -1.1183 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 37 1 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_23_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.4807 1.5898 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 2.8472 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 3.9000 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 3.6858 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 2.4213 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7953 1.3555 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -0.2963 -0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -1.5733 -0.3072 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -0.4964 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 -0.0168 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 0.7884 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 1.0967 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 0.6031 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -0.2025 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.9498 -1.2972 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6362 -2.2433 -1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -2.3013 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 0.2429 0.9501 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 -0.7857 1.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.7656 1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 2.9918 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 4.8865 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 4.5102 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 2.2601 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 0.3707 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -0.2809 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 1.1697 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1623 1.7228 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 0.8434 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -0.5906 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -1.8435 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -1.4382 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 -2.1247 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -3.1500 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 -1.4404 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -2.0454 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -2.4936 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -2.3907 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 -2.0743 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -3.5795 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 7 1 0 0 0 0 16 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_32_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -1.5060 1.6019 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 2.8446 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.7979 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 3.5003 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 2.2512 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 1.2854 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 -0.4095 0.2793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 -1.5845 0.0041 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -0.4631 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6143 0.0763 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 0.9145 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 1.1990 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 0.6469 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -0.1949 1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -1.2263 0.7444 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 -2.4878 1.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -2.0671 -1.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4548 0.3869 -1.1943 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 -0.5386 -1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 1.0395 -1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 3.0551 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 4.7726 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 4.2473 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 2.0249 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 0.3115 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 -0.1519 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 1.3441 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 1.8524 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 0.8668 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -0.6456 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -2.0063 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 -1.7501 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 -2.9068 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -2.7678 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -3.9731 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -2.7363 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 -1.8171 1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 -2.7222 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -1.6123 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 -0.9955 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 8 16 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 18 7 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_47_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.4889 -1.2734 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -0.1881 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 0.3416 2.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 -0.2151 3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -1.3050 3.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 -1.8438 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -0.9972 -1.6176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0395 -0.4657 -1.3332 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 1.0614 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 2.2459 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 3.4368 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 3.4363 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 2.2464 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 1.0440 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 0.2019 -1.8216 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -1.5159 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 -0.1505 -2.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 -2.0030 -0.4592 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -3.2638 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 -1.8592 -0.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 0.2182 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 1.1828 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.1970 4.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1006 -1.7421 4.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 -2.6902 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 2.2312 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 4.3661 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 4.3698 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 2.2513 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 0.1122 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 0.9023 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -0.1727 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.6093 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 1.1288 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 1.6294 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 2.6603 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 1.5256 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 1.5156 -2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 2.5811 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 0.9938 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 23 1 0 0 0 0 5 4 1 0 0 0 0 5 24 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 1 1 0 0 0 0 19 18 2 0 0 0 0 20 18 2 0 0 0 0 21 2 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 35 33 1 0 0 0 0 37 39 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_40_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.4941 1.8102 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 2.6155 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 3.4680 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 3.5182 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 2.7182 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.8538 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.6557 0.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -2.1112 0.4447 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4841 -1.5920 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -1.6454 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -1.2882 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -0.8805 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 -0.8306 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -1.1938 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4919 -0.1201 -0.3100 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -2.6878 1.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -2.7648 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 0.7599 1.7819 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 0.1931 2.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 1.4361 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 2.5820 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 4.0996 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 4.1908 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 2.7693 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 1.2328 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 -1.9683 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -1.3358 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -0.6078 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 -0.5200 -3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 -1.1851 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 0.1415 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8248 0.5185 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -1.2434 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 -1.9983 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 -1.3520 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5427 -1.5306 -2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 0.8568 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 0.4674 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 0.7376 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 1.9292 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 7 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 7 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 31 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_23_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.5774 1.8285 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 3.1996 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 4.0444 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 3.5171 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 2.1446 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 1.2817 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 0.4956 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -0.9689 0.4500 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 -0.4542 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -0.4591 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -0.0654 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 0.3228 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 0.3165 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -0.0749 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.5727 -1.2084 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -1.8849 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -1.3263 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 0.7427 1.2854 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -0.4968 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 1.5047 2.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 3.5885 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 5.1135 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 4.1817 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 1.7364 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 0.2165 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -0.7753 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -0.0661 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 0.6276 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2535 0.6122 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 -0.0978 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -2.8767 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -3.4757 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -2.7929 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -3.7934 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -2.3568 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -2.1753 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -3.3985 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -2.7966 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -3.3743 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -4.4349 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 37 40 1 0 0 0 0 37 31 1 0 0 0 0 37 38 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_32_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.5774 1.8285 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 3.1996 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 4.0444 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 3.5171 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 2.1446 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 1.2817 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 0.4956 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -0.9689 0.4500 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 -0.4542 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -0.0749 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 0.3165 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 0.3228 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -0.0654 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 -0.4591 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.5727 -1.2084 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -1.8849 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -1.3263 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 0.7427 1.2854 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -0.4968 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 1.5048 2.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 3.5885 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 5.1135 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6649 4.1817 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1194 1.7364 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 0.2165 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 -0.0977 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2535 0.6123 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 0.6276 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 -0.0661 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -0.7754 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -2.8767 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -3.4757 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -2.7929 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -2.3568 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -3.7934 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -2.1753 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -3.3985 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -4.4350 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -2.7966 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -3.3743 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 37 39 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_40_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -1.5774 1.8285 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 1.2817 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 2.1446 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 3.5171 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 4.0444 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 3.1996 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 0.4956 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 -0.9689 0.4500 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -0.4542 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.0749 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 0.3165 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 0.3228 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -0.0654 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 -0.4591 -1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 -1.5727 -1.2084 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -1.3263 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -1.8849 -0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 0.7427 1.2854 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 1.5048 2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -0.4968 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 0.2165 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 1.7364 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 4.1817 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 5.1135 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 3.5885 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -0.0977 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 0.6123 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 0.6276 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -0.0661 -3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -0.7754 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -2.8767 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -3.4757 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -3.3985 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -4.4350 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -2.7966 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -3.3743 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -2.7929 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -3.7934 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2714 -2.1753 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 -2.3568 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 37 1 0 0 0 0 32 31 1 0 0 0 0 33 34 1 0 0 0 0 33 31 1 0 0 0 0 33 35 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_34_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -1.8096 -1.8501 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -1.1476 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 -1.8784 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 -3.2728 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -3.9549 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -3.2439 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -0.6279 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 0.7581 0.6028 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 0.2542 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 0.3941 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 0.0069 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -0.5082 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -0.6362 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 -0.2533 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 2.0528 -1.1032 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.8150 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 0.9335 2.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -0.9378 1.2886 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 0.2993 1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -1.8523 2.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 -0.0639 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -1.3529 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0478 -3.8321 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -5.0395 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -3.7504 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.8062 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.1109 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -0.8074 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 -1.0306 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.3340 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 3.0441 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 2.5207 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 4.0432 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 3.5407 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 4.8201 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 4.5231 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 3.6325 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 4.3732 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 4.1237 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 2.8466 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 35 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_16_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -2.5869 -0.3216 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -1.4329 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 -1.5978 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 -0.6657 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 0.4358 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 0.6199 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -0.4498 1.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -1.3509 -0.3523 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -1.2181 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -2.3168 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -2.2123 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -1.0263 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 0.0643 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 -0.0226 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 2.2799 -0.6497 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -2.7338 -0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -0.6617 -1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -0.0713 1.5451 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 1.3639 1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 -1.0378 2.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 -2.1396 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 -2.4535 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -0.7997 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 1.1506 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 1.4493 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 -3.2277 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -3.0575 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -0.9503 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 0.9835 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 0.8146 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 3.4658 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 3.5420 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 3.2888 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 4.1658 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 2.4077 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 3.1712 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 4.6262 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 5.5767 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 4.6596 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 4.5257 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_30_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -2.5869 -0.3216 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 0.6199 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 0.4358 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 -0.6657 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 -1.5978 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -1.4329 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -0.4498 1.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -1.3508 -0.3524 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -1.2181 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 -0.0226 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 0.0643 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -1.0263 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -2.2123 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -2.3168 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 2.2799 -0.6497 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -2.7338 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -0.6617 -1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -0.0713 1.5451 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 1.3639 1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 -1.0378 2.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 1.4492 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 1.1505 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2096 -0.7997 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 -2.4536 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 -2.1396 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 0.8146 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 0.9835 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -0.9503 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -3.0575 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 -3.2277 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 3.4658 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 3.5420 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 3.2888 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 4.1658 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 3.1712 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 2.4077 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 4.6262 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 5.5767 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 4.5258 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 4.6596 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 35 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_47_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 2.5869 -0.3216 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 0.6199 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 0.4358 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -0.6657 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 -1.5978 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -1.4329 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -0.4498 1.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -1.3509 -0.3524 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -1.2181 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -2.3168 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 -2.2123 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -1.0262 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 0.0643 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -0.0226 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 2.2799 -0.6497 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -0.6617 -1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1507 -2.7338 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -0.0713 1.5451 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -1.0378 2.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 1.3639 1.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.4493 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 1.1506 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -0.7996 -2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -2.4535 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 -2.1396 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -3.2277 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 -3.0575 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1653 -0.9503 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 0.9835 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 0.8146 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 3.4658 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 3.5420 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 4.6262 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 4.6596 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 5.5767 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 4.5258 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 3.2887 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 4.1658 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 3.1712 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 2.4076 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 18 20 2 0 0 0 0 18 19 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 35 1 0 0 0 0 33 31 1 0 0 0 0 34 33 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 39 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_25_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -2.5596 -0.3840 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.5398 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 0.3147 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4002 -0.8095 -1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 -1.7234 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 -1.5174 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -0.4223 1.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -1.3633 -0.3084 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -1.1822 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -0.0095 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3224 0.1170 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -0.9134 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 -2.0781 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -2.2213 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 2.2831 -0.6863 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -2.7451 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -0.7318 -1.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -0.0832 1.5325 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 1.3576 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -1.0416 2.6096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 1.3886 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 1.0154 -2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 -0.9757 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -2.5969 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 -2.2094 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 0.7809 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7802 1.0190 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 -0.8077 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 -2.8769 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -3.1177 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 3.3409 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 2.8786 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 3.9269 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 4.7304 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 3.1603 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 4.3405 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 4.3286 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 5.1613 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 3.8390 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 4.7347 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 18 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 31 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 31 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_1_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 2.1173 -1.2137 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -0.3766 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -0.9501 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 -2.3291 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -3.1486 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 -2.5936 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 0.2878 0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -0.3223 -0.9101 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 -0.4005 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -1.4802 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 -1.5427 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -0.5428 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 0.5282 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 0.6104 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 2.2801 -0.4409 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 0.7673 -1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -1.6784 -1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.5132 1.4203 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 -1.6044 2.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 0.5351 2.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 0.6915 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -0.3174 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -2.7673 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -4.2199 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -3.2079 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -2.2434 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 -2.3713 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4349 -0.5986 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 1.3000 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 1.4297 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 3.4027 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 3.0048 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 4.0212 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 3.2826 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 4.8751 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 4.3735 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 4.3169 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 5.1752 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.6919 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 3.7689 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 33 1 0 0 0 0 37 38 1 0 0 0 0 37 31 1 0 0 0 0 39 37 1 0 0 0 0 40 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ nfsi_ipr_ts_15_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 2.2014 -1.1367 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -0.2148 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -0.6485 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 -1.9769 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 -2.8841 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -2.4678 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 0.2309 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -0.2402 -0.9076 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 -0.4738 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -1.6689 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -1.8507 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3209 -0.8530 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 0.3349 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 0.5363 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 2.3898 -0.1251 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 0.9634 -1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -1.5226 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -0.6201 1.4522 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -1.8104 1.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 0.3441 2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 0.8131 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 0.0532 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -2.3070 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -3.9159 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -3.1512 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -2.4290 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6978 -2.7709 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 -1.0022 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6572 1.1051 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 1.4476 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 3.7218 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 4.2649 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 4.2762 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 5.3182 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 4.2389 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 3.6823 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 3.7056 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 3.1689 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 3.2003 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 4.7299 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 21 1 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 1 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 14 13 1 0 0 0 0 15 31 1 0 0 0 0 16 8 2 0 0 0 0 17 8 2 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 33 34 1 0 0 0 0 33 31 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 38 37 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_16.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 0.8382 -0.3312 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 0.2608 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.2882 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6193 -0.2675 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -0.8499 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -0.8738 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -0.3922 0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -1.0715 -0.8468 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -0.9460 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 -0.0505 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 0.0137 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 -0.8079 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 -1.7045 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -1.7828 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 -0.2819 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 -1.3738 -0.6008 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5862 0.7983 -0.6005 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -0.2966 1.2803 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 1.1243 0.4264 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.2586 -2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -2.4739 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 0.6920 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 0.7470 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -1.2701 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -1.3113 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 0.5703 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 0.7028 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7288 -0.7538 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 -2.3469 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -2.4816 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 3.5370 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 2.8242 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 4.5498 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 3.4779 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 3.7598 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 3.2679 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 3.2408 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 3.6231 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 4.8393 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 2.9875 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 1 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 36 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_13.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 0.8724 -0.2896 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 0.2104 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 0.2215 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -0.2659 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -0.7619 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.7642 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -0.3270 -0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -1.2478 0.7221 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 -0.9919 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 -1.6344 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 -1.4607 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7050 -0.6629 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -0.0361 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 -0.1975 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 -0.1928 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 -0.3340 1.1971 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 -1.1483 -0.8202 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.9997 -0.5174 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 1.1578 -0.1457 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -2.6269 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -0.6889 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 0.5802 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.5984 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -1.1433 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -1.1397 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 -2.2616 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 -1.9528 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7342 -0.5345 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9423 0.5744 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.2707 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 3.3770 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 2.6638 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 4.3849 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 3.1827 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.8727 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 3.2883 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 3.4212 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 3.7331 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 4.9592 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 3.0954 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_15.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 0.8468 -0.3840 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6265 -1.0321 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -1.0229 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -0.3523 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 0.3055 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 0.2944 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -0.4372 -0.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -0.9890 0.8696 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 -0.9019 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 -0.0914 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 -0.0716 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7186 -0.8526 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 -1.6644 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 -1.6993 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 -0.2794 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6008 0.8435 -0.6117 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 -0.2599 1.2585 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 -1.3266 -0.6359 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 1.0925 -0.5924 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -2.3894 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -0.0808 2.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -1.5437 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -1.5357 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 0.8174 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 0.7973 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 0.5034 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 0.5520 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7324 -0.8331 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 -2.2744 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 -2.3305 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 3.7451 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 3.3361 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 4.8457 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 3.4492 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 3.4155 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 3.2877 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 2.8740 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 3.0274 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 4.4719 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 3.1663 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 36 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 37 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_2.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 0.4445 0.6580 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 0.6549 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 0.5055 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 0.3920 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 0.4167 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 0.5397 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 0.8225 1.2482 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8113 -0.6137 1.6050 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -1.6374 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -2.6064 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -3.3987 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -3.2164 -2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -2.2452 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -1.4464 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 0.1956 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 0.5931 -1.6393 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 0.8847 0.4354 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -1.1061 -0.2905 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 1.4783 0.0447 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -1.2795 2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -0.1588 1.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 0.7618 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 0.5003 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 0.3413 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 0.5710 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 -2.7434 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 -4.1607 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -3.8379 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 -2.1160 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 -0.7027 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 3.5988 -1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 3.1303 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4576 4.3339 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 4.1636 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 2.9531 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 2.5983 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 2.0658 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 3.6440 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 3.4495 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 1.7439 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 18 1 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 19 7 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 36 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_10.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 0.2587 -0.4365 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 0.2098 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 0.1602 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -0.5578 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 -1.2250 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -1.1669 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 -0.3294 -0.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 0.4012 0.4886 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 2.1056 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 2.8230 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 4.1535 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 4.7495 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3674 4.0210 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 2.6875 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -0.5764 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -0.3607 -1.1250 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 0.3835 0.8945 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -1.7569 0.5276 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -1.8060 -0.6843 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 0.2319 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 -0.0328 1.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.7453 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 0.6619 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6125 -1.7938 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -1.6788 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 2.3457 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 4.7271 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 5.7879 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 4.4907 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.1048 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 -3.3193 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 -4.0955 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -2.4410 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -3.0481 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 -4.0117 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -3.8049 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -4.1543 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -3.1618 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -4.9083 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -4.2989 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 33 1 0 0 0 0 34 31 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_9.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 0.2630 0.4014 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 0.9908 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 0.8937 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 0.2086 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.3727 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -0.2661 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 0.4593 -0.5391 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -0.3118 0.6919 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -2.0138 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -2.5025 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -3.8319 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -4.6529 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -4.1515 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 -2.8219 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 0.1562 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 -0.9248 -0.6134 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1105 1.2463 -0.5416 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 0.1109 1.3021 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 1.9602 -0.2579 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -0.1256 2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 0.0867 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 1.5134 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 1.3404 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -0.9011 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -0.6989 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 -1.8525 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 -4.2293 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -5.6894 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 -4.7953 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -2.4126 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 3.7889 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 2.9027 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 4.6404 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 3.6377 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 4.8072 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 4.0470 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4743 5.8961 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 4.6324 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 4.5343 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 3.9488 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 34 31 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 36 40 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_12.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -0.2853 -0.3997 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 0.2818 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 0.2914 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -0.3996 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 -1.0976 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.1002 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.3551 -0.7726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3300 0.4864 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 2.0557 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 2.6959 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 4.0457 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 4.7321 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 4.0778 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 2.7307 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -0.4518 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 0.6087 -0.5584 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 -1.5634 -0.5501 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 -0.4705 1.3189 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -1.8550 -0.6796 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 -0.0748 1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 0.0885 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8012 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 0.8292 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -1.6307 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -1.6322 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 2.1441 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 4.5606 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 5.7833 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 4.6188 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 2.2080 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -4.0968 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -4.1811 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -5.0216 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -3.2689 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -3.4813 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -3.9018 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9069 -3.2024 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 -2.6246 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -4.2971 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -4.3628 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_7.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 40 40 0 0 0 0 0 0 0 0999 V2000 -0.5148 -0.7057 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 -0.6268 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -0.4908 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -0.4114 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -0.4862 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 -0.6515 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -0.8745 1.3627 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 0.5539 1.6934 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 1.5313 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 2.4856 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 3.2385 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 3.0331 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 2.0788 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 1.3188 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -0.1926 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 1.1207 -0.6596 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 -0.8279 -1.6175 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4758 -0.6306 0.4542 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -1.6154 0.2159 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 1.2681 2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 0.0846 2.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.6963 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -0.4464 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -0.4376 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 -0.7288 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 2.6433 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 3.9884 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 3.6242 -3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 1.9337 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 0.5907 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 -2.5550 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -3.3420 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -1.6330 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.4072 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -2.5888 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -2.9410 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -2.7381 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -1.5478 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 -3.2192 -3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 -3.7869 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 36 1 0 0 0 0 36 40 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_1.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc,tight) int=finegrid sc 40 40 0 0 0 0 0 0 0 0999 V2000 0.5213 -0.6342 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 -0.5663 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 -0.4131 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 -0.3055 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 -0.3670 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -0.5472 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -0.8173 1.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 0.5966 1.6750 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 1.5267 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 2.5117 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 3.2285 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 2.9568 -2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 1.9714 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 1.2472 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -0.1891 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -1.4043 -0.6367 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 0.4752 -1.6167 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 0.4628 0.4548 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -1.6173 0.2697 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 0.1042 1.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 1.3603 2.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -0.6514 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -0.3627 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -0.2818 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 -0.6067 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1216 2.7194 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 4.0021 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.5201 -3.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 1.7742 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 0.4953 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -2.7419 -2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -2.8634 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -3.4314 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -1.7254 -2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -2.6370 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -3.0268 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 -3.4468 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -2.4314 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -1.7482 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -3.8362 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 36 40 1 0 0 0 0 37 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_16_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.7513 -0.6228 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4099 0.6047 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 0.6122 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -0.5898 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -1.8097 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -1.8294 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -0.7291 -0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 -0.7628 0.8425 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -0.8803 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.2710 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 0.1629 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -1.0763 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -2.2190 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -2.1287 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -0.5585 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 -1.7023 0.5210 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 0.4619 0.7751 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 -0.3943 -1.2101 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.4886 -1.3212 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 0.5046 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -2.0371 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 1.5345 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 1.5565 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -2.7405 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -2.7658 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 1.2207 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 1.0465 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 -1.1534 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 -3.1810 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 -3.0050 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 4.0153 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 3.0599 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 4.6303 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 4.5465 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 4.9576 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 3.8222 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 4.6164 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 5.5389 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 5.6752 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 2.9169 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_15_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.6910 -0.6068 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -1.8279 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 -1.8376 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -0.6365 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 0.5768 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 0.6016 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 -0.6792 -0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -0.5928 0.8590 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 -0.7500 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 0.3985 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 0.2592 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9024 -1.0081 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 -2.1472 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -2.0255 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -0.6603 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 -0.8260 -1.2493 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 0.4888 0.4763 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 -1.6745 0.7418 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 0.5115 -1.3748 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -1.8211 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 0.7254 1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -2.7509 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -2.7785 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.5076 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8769 1.5440 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 1.3710 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0143 1.1404 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 -1.1094 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 -3.1306 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 -2.8975 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 3.9779 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 3.9445 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 4.7844 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 3.0417 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 4.0088 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 4.2054 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 4.0860 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 3.0267 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 4.7612 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 4.7952 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 23 1 0 0 0 0 4 3 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_2_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.6839 -1.0227 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -1.0867 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -0.8268 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -0.5398 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 -0.5037 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9881 -0.7334 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -1.3014 0.9462 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 0.0350 1.7844 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.3917 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 2.3808 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 3.4332 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 3.4812 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 2.4812 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 1.4224 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 -0.2255 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 -0.7805 -1.8327 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 -0.6689 0.2643 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 1.1087 -0.7707 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -1.5647 -0.1984 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 0.3614 2.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -0.4760 1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -1.3335 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 -0.8722 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 -0.2950 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2015 -0.7090 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 2.3290 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 4.2155 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 4.3040 -1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 2.5257 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 0.6460 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -1.4825 -2.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -0.6233 -3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -2.3574 -3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 -1.6857 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 -2.1776 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -1.2575 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 -1.7695 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -2.3755 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -3.1591 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7885 -0.6295 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 35 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_1_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.7552 -0.9653 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -0.7217 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -0.5030 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -0.5060 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -0.7458 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 -0.9909 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 -1.2293 1.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 0.1348 1.8230 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 1.4429 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 2.4585 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 3.4737 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 3.4590 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 2.4328 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 1.4113 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 -0.3179 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.4991 -1.0350 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 0.4431 -1.8606 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.2764 0.2059 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -1.5451 -0.0899 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -0.3754 2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 0.5125 2.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.7187 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.3151 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9031 -0.7520 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -1.1937 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 2.4549 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 4.2762 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 4.2531 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 2.4280 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2453 0.6137 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 -1.3064 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 -0.6049 -3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -2.2105 -3.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4174 -0.8747 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8513 -2.3175 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 -1.6218 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0421 -3.3948 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -2.2399 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7724 -1.9055 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -1.6333 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 37 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_13_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.9180 -0.0838 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 0.3575 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 0.3420 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 -0.1337 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -0.5871 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -0.5522 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -0.0983 -0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -1.6062 0.3862 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9621 -1.3000 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -1.6308 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -1.4009 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -0.8501 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 -0.5290 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -0.7532 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0984 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6789 -0.2260 1.1970 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -1.0861 -0.8057 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 1.0701 -0.5467 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 0.9179 0.5731 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -2.6367 -0.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -1.6640 1.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 0.7126 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 0.6828 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -0.9592 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -0.8878 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -2.0681 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 -1.6549 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 -0.6735 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -0.1061 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 -0.5211 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 3.5432 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 3.6746 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 3.5734 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 2.5315 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 4.3972 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 4.5787 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 5.0705 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 3.3650 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 4.6005 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 5.5735 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 33 31 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_7_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.4220 -0.7162 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -0.7094 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 -0.8354 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -0.9479 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -0.9530 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.8545 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9598 -0.6247 0.8957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 0.9744 1.4753 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 2.1147 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 2.8611 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 3.7414 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 3.8588 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 3.1017 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 2.2191 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 -1.0118 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 0.2261 -0.4356 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -1.6301 -1.5226 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -1.6724 0.6113 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -0.8596 -0.2683 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 1.2695 2.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 0.8021 1.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -0.6280 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -0.8469 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -1.0608 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -0.8814 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 2.7616 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 4.3366 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 4.5469 -2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 3.2021 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 1.6343 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -2.1878 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -2.8179 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 -1.8158 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -1.3352 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 -4.0097 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -2.9470 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -4.3160 -2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 -3.6771 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -4.9230 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -2.8904 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_9_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.2089 0.0267 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 0.8506 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 0.3006 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 -1.0602 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -1.8753 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -1.3290 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 0.5065 -1.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 0.7387 0.0713 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.9699 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -1.5773 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -2.9041 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -3.5982 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 -2.9724 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -1.6463 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0252 -1.6274 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -2.9598 0.2964 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -1.4263 -0.9324 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -1.0529 1.1783 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 1.8531 -1.7746 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 1.2229 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 1.4766 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 1.9027 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 0.9265 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -2.9276 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -1.9395 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -1.0159 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -3.3939 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -4.6312 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -3.5143 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 -1.1363 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 5.0146 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 4.3175 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 5.8923 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 5.3806 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 5.0215 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 4.3798 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 5.9141 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 4.3405 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 5.3688 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 3.6264 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 23 1 0 0 0 0 4 3 1 0 0 0 0 4 15 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 40 1 0 0 0 0 36 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_12_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.2232 0.0943 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -1.2541 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.7737 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 -0.9395 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 0.4139 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.9373 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 0.5458 -1.3058 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 0.6983 0.0767 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 -1.0301 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 -1.7211 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 -3.0637 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -3.6910 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -2.9823 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -1.6391 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -1.4760 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -2.8114 0.3044 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 -1.2431 -0.9054 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -0.8990 1.2070 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 1.9109 -1.7116 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.1733 1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 1.4142 -0.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2461 -1.8800 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 -2.8201 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 1.0564 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 1.9857 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 -1.2096 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -3.6174 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -4.7369 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4772 -3.4737 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 -1.0667 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 4.3047 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 3.8988 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 5.2125 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 3.5852 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 4.9862 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 4.6030 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 5.0007 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 4.2985 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 5.9944 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 4.8500 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_10_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.2144 0.1050 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 -1.2443 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -1.7684 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -0.9367 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.4189 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 0.9460 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 0.5611 -1.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 0.7074 0.0906 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -1.0214 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 -1.6217 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -2.9655 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 -3.6832 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -3.0644 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.7214 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 -1.4961 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -2.6604 -0.5305 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 -1.7414 1.4275 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 -0.6363 -0.1814 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 1.9279 -1.7126 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 1.4291 -0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 1.1735 1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -1.8667 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -2.8132 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 1.0636 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 1.9968 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 -1.0424 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -3.4503 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -4.7294 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -3.6251 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -1.2164 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 5.0002 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 5.9997 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 4.3065 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 5.0454 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 4.2654 1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 4.5965 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 3.8439 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 3.5471 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 5.1612 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 4.8506 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 39 1 0 0 0 0 35 37 1 0 0 0 0 36 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 36 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_12_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.3982 -1.1760 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 -2.4232 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -2.4578 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -1.2558 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 -0.0189 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 0.0335 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -1.2849 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 0.1219 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -0.6075 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 -0.8597 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -1.4212 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -1.7177 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -1.4499 1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -0.8886 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 -1.2902 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -2.4417 -0.4977 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 -1.1915 1.2806 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2675 -0.2707 -0.6849 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 3.0736 -0.1274 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 0.8492 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 0.8285 1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -3.3334 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -3.4064 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 0.9088 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 1.0001 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -0.6078 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 -1.6218 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 -2.1530 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9147 -1.6729 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -0.6588 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 4.2654 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 4.2884 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 5.1657 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 3.3878 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 4.1207 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 4.2170 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 4.0326 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 3.2491 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 5.0201 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 5.0758 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 36 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 33 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 37 1 0 0 0 0 36 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_10_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.3997 -1.1735 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -2.4194 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -2.4516 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -1.2483 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -0.0133 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 0.0366 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -1.2842 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 0.1213 -0.0091 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -0.6101 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -0.8873 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -1.4498 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -1.7229 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -1.4303 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -0.8676 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 -1.2897 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 -2.3771 -0.6144 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 -1.3417 1.2961 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2734 -0.1991 -0.5498 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 3.0759 0.1082 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 0.8406 -1.2827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 0.8366 1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -3.3301 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -3.3990 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 0.9151 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 1.0023 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.6534 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -1.6697 -2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 -2.1591 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -1.6350 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 -0.6186 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 4.1378 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 5.0389 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 3.2664 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 4.0588 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 4.2548 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 4.2202 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 4.2691 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 3.3760 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 5.1545 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5356 5.0793 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 36 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 36 19 1 0 0 0 0 36 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_9_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -0.4438 -1.2094 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 0.0052 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -0.0283 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.2496 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -2.4569 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -2.4416 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -1.3344 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 0.0572 0.0686 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 -0.6870 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -1.0352 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 -1.6069 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 -1.8192 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -1.4563 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 -0.8833 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 -1.2760 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -2.3052 -0.7055 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2078 -1.4199 1.2785 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3038 -0.1380 -0.4746 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 3.0912 0.1951 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 0.8799 -1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 0.6671 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 0.9610 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 0.9030 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -3.3937 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -3.3554 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -0.8484 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 -1.8815 2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -2.2631 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 -1.6140 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.5803 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 4.2198 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 3.2965 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 4.8328 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 4.7729 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8294 5.1196 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 3.9039 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 5.7580 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 4.8134 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 5.7096 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 3.2934 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 33 31 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 19 1 0 0 0 0 36 31 1 0 0 0 0 37 35 1 0 0 0 0 38 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_15_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.2246 -0.6815 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -0.7903 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -0.5309 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -0.1532 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -0.0415 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -0.2994 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -0.9592 -0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -0.8397 0.8869 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 -1.4324 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 -0.5401 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 -1.0202 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9948 -2.3632 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -3.2386 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 -2.7758 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 0.1898 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 1.4927 -0.4669 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 -0.0288 1.0472 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -0.5370 -1.0676 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 2.6637 -1.0927 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -1.7872 1.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 0.5883 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.0845 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -0.6226 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.2411 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -0.2226 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 0.5056 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 -0.3368 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -2.7282 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 -4.2804 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -3.4341 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 3.8513 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 4.0341 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 4.6971 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 2.9437 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 3.3472 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 3.6990 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 3.1822 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 2.4406 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 4.1640 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 4.6035 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 14 1 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 13 14 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 36 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 31 36 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_16_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 1.1711 -0.6466 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 -0.3604 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 -0.0892 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.0940 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -0.3752 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -0.6460 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -0.9176 0.4402 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -0.8958 -0.8996 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -1.5043 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -0.6299 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -1.1233 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -2.4601 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 -3.3161 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 -2.8405 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 0.1438 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0947 -1.0082 -0.0385 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 0.9955 -0.8113 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 0.6592 1.3394 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 2.6175 0.9769 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 0.5113 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -1.8741 -1.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -0.3645 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 0.1345 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.3705 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.8606 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 0.4109 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 -0.4572 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 -2.8344 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 -4.3528 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -3.4833 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 3.8083 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 2.9513 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 4.3560 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 4.4723 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 4.4471 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 3.3329 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 4.0362 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 5.1480 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 5.0022 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 2.6143 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 26 1 0 0 0 0 10 11 2 0 0 0 0 11 27 1 0 0 0 0 12 11 1 0 0 0 0 12 28 1 0 0 0 0 13 12 2 0 0 0 0 14 9 2 0 0 0 0 14 13 1 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 33 31 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 31 1 0 0 0 0 36 19 1 0 0 0 0 37 35 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_13_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -1.1553 -0.5709 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -0.5609 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -0.3512 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -0.1515 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 -0.1655 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 -0.3729 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -0.7481 0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -0.8903 -0.9205 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -1.5115 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -2.8564 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 -3.3418 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -2.4868 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -1.1411 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.6380 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 0.1313 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 -0.5684 -0.7809 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 -0.1798 1.3643 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 1.4402 -0.0418 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 2.6142 0.9399 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -1.9168 -1.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 0.4785 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -0.7370 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 -0.3509 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 -0.0186 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -0.3884 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -3.4985 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -4.3857 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -2.8687 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -0.4762 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 0.4090 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 4.4326 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 4.0257 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 4.9776 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 5.1415 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4847 3.7862 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 3.3157 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 2.9280 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 4.4607 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 4.3206 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9789 2.5888 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 36 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 36 19 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_2_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -1.1552 -0.5709 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -0.3728 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -0.1654 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -0.1516 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -0.3514 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -0.5610 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -0.7480 0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.8903 -0.9206 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -1.5114 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 -2.8564 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -3.3418 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -2.4867 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -1.1410 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.6379 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 0.1312 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 -0.5686 -0.7808 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 -0.1798 1.3644 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 1.4401 -0.0419 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 2.6143 0.9399 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -1.9168 -1.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 0.4785 -1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -0.3882 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -0.0185 2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7957 -0.3512 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 -0.7372 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -3.4985 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 -4.3856 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 -2.8686 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -0.4761 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 0.4090 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 4.4327 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 4.0258 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 4.9777 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 5.1416 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 3.7862 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 3.3157 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 2.9280 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 4.4608 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 4.3206 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 2.5888 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 9 14 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 13 2 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 31 36 1 0 0 0 0 31 34 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 35 1 0 0 0 0 36 19 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_1_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 -1.1327 -0.6559 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -0.4469 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -0.2014 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -0.1580 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 -0.3645 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -0.6084 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -0.8916 -0.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.9153 0.8800 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 -1.4575 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -2.7864 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -3.2114 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 -2.3131 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -0.9843 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -0.5411 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3965 0.0530 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0484 -1.1122 0.0501 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7437 0.8896 0.8385 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 0.5714 -1.3145 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 2.7201 -0.9706 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 0.4747 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -1.9491 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -0.4891 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 -0.0357 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -0.3239 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -0.7653 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -3.4628 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -4.2418 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 -2.6480 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -0.2859 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 0.4935 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 4.8275 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 4.7598 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 5.4146 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 5.3599 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 3.4272 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 3.4408 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 3.9722 2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 2.3988 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 3.9023 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 2.8938 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 19 36 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 36 1 0 0 0 0 31 33 1 0 0 0 0 32 31 1 0 0 0 0 34 31 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 36 40 1 0 0 0 0 36 35 1 0 0 0 0 39 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ a4_ipr_ts_7_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 40 40 0 0 0 0 0 0 0 0999 V2000 0.7317 -0.4917 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -1.5450 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -1.5495 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 -0.5302 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 0.5134 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 0.5352 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 -0.3439 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -1.2434 0.8851 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -1.0792 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 -2.2006 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1882 -2.0819 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 -0.8580 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 0.2538 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 0.1552 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 -0.5260 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 0.1200 0.7102 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 -1.7783 -0.3479 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 0.0947 -1.4625 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 2.7821 -0.6210 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -2.6774 0.9615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -0.4713 2.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -2.3429 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 -2.3532 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 1.2948 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 1.3383 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6475 -3.1448 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 -2.9470 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5155 -0.7705 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 1.2017 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 1.0050 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 5.0160 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 5.7882 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 4.8866 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 5.3652 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 3.1009 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 3.7065 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.1306 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 2.9612 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 3.7659 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 3.8338 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 3 2 1 0 0 0 0 3 23 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 9 2 0 0 0 0 15 17 1 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 18 15 1 0 0 0 0 19 36 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 33 31 1 0 0 0 0 34 31 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 35 1 0 0 0 0 38 35 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_6.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 49 49 0 0 0 0 0 0 0 0999 V2000 1.3731 -0.2690 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -0.8890 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 -0.9093 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.2890 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 0.3461 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 0.3580 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0389 -0.2963 -0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 -1.0665 0.9072 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -0.7839 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 0.1241 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.2541 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 -0.4614 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 -1.3274 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 -1.5150 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 -0.2434 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 -1.2936 -0.7154 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 0.8775 -0.6637 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 -0.2468 1.1946 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 1.2402 -0.2212 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 -2.4813 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -0.4073 2.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -2.4771 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 0.9807 2.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7241 -0.3161 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -1.3586 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 -1.4035 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 0.8204 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 0.8419 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4138 0.9472 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -1.8804 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -2.0235 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -3.3732 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -2.7765 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 1.5563 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 1.6713 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 0.3792 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 0.6658 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8475 -0.4472 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3496 -1.0723 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 3.4198 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 3.5019 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 3.8455 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 4.9444 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 3.5286 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 3.4306 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 3.3387 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 2.9024 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 2.7359 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 4.3412 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 38 24 1 0 0 0 0 40 41 1 0 0 0 0 42 40 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 48 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_8.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 49 49 0 0 0 0 0 0 0 0999 V2000 -1.4184 -0.3041 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 0.5300 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4544 0.5398 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 -0.2773 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -1.1040 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 -1.1092 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -0.3717 -0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 -0.8309 1.0424 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -0.7399 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 0.2108 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 0.1907 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -0.7100 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -1.6320 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.6794 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 -0.2133 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 0.0441 1.1368 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 0.7674 -0.9114 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 -1.3685 -0.5211 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 1.1652 -0.5974 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 0.1232 2.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -2.2297 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -2.7352 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 1.2482 2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 -0.6796 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 1.1528 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 1.1745 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.7383 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -1.7393 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 0.9123 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -2.3484 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -3.4771 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -2.2977 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -3.2454 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 0.7902 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 1.8889 2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 1.8711 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0520 -1.6913 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 -0.1766 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -0.1424 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8553 3.2531 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 3.1341 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 3.9933 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 5.0837 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 3.7100 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 3.8146 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 3.1105 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 2.9180 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 2.2942 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 4.0320 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 14 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 23 34 1 0 0 0 0 24 12 1 0 0 0 0 24 39 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 38 24 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 46 40 1 0 0 0 0 46 47 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_9.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 49 49 0 0 0 0 0 0 0 0999 V2000 1.4193 -0.2729 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -1.0560 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -1.0365 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -0.2162 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 0.5816 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 0.5579 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -0.3531 -0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -0.8216 1.0322 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 -0.7466 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -1.6905 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -1.6566 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -0.7436 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7800 0.1620 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 0.1954 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 -0.2274 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 0.9722 0.3025 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 -1.1381 0.8148 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2883 -0.5370 -1.2677 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 1.1797 -0.6082 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 -2.2166 1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 0.1339 2.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 1.2366 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -2.7377 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 -0.7277 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -1.6763 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -1.6441 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 1.2240 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 1.1713 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -2.3764 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 0.8768 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 0.7819 3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.8672 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 1.8694 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -3.2523 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -2.2917 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -3.4771 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3094 -0.1961 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0440 -1.7435 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7320 -0.2267 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 3.2661 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 3.1549 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 3.1121 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 4.0321 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 2.2975 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 2.9101 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 4.0065 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 3.8211 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 3.7294 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 5.0974 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 10 1 0 0 0 0 23 36 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 38 24 1 0 0 0 0 39 24 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_4.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 49 49 0 0 0 0 0 0 0 0999 V2000 -0.7535 0.4995 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -0.4661 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 -1.1598 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -0.8722 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 0.1063 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 0.7905 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 1.1634 -0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 0.9169 0.8374 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 -0.7226 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -0.8190 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 -2.0863 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -3.2347 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -3.0978 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -1.8645 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 -1.5659 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4542 -0.8677 -0.8481 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 -2.7944 -0.7315 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 -1.7151 1.0923 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 2.6924 -0.2249 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 1.9062 0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 0.8735 2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 -1.8753 2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 0.3500 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 -4.5805 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -0.6646 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -1.9175 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 0.3221 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 1.5464 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -2.1729 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -3.9831 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 -1.2894 3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 -1.4525 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -2.9064 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 1.0135 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.0218 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 0.9592 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -4.6612 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -4.7412 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -5.3973 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 4.9019 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 4.7789 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 5.2753 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 6.3448 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 4.6964 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 5.1042 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 5.0992 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 4.8429 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 4.4914 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 6.1521 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 34 1 0 0 0 0 23 10 1 0 0 0 0 24 39 1 0 0 0 0 24 12 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 40 1 0 0 0 0 42 44 1 0 0 0 0 45 42 1 0 0 0 0 46 49 1 0 0 0 0 46 48 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_13.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 49 49 0 0 0 0 0 0 0 0999 V2000 -0.6519 0.6664 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.2371 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 0.8627 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -0.0797 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5313 -0.6408 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.2582 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 0.9991 -0.7309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 0.6200 0.6070 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -1.1606 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -2.0740 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 -3.4387 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2244 -3.9156 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -2.9820 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 -1.6035 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -0.5234 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 -0.9828 -1.3199 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 -1.5248 0.7434 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5506 0.4822 0.2722 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 2.5806 -0.6481 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 1.2695 0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 0.9167 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 -0.6935 -1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -1.7091 2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 -5.3969 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 1.9667 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 1.3062 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -1.3583 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 -0.6678 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -4.1518 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -3.3329 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 0.0809 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 -0.1781 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -1.2853 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -1.0811 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 -2.6240 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -1.1514 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -5.7620 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -5.9685 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 -5.6303 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 4.7898 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 5.0622 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 4.9028 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 5.9152 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 4.7145 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 4.1990 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 4.7410 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 4.0067 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 4.4759 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 5.7202 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 12 1 0 0 0 0 24 38 1 0 0 0 0 24 37 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 39 24 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 42 45 1 0 0 0 0 46 49 1 0 0 0 0 46 40 1 0 0 0 0 46 47 1 0 0 0 0 48 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_15.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 49 49 0 0 0 0 0 0 0 0999 V2000 -0.7118 0.9662 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 0.4713 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 0.0902 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 0.1848 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 0.6781 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7706 1.0839 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 1.3982 1.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 0.1985 1.7194 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -1.1697 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -2.2921 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -3.3278 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -3.2974 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -2.1756 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -1.0997 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 -0.1813 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 0.8780 -1.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 -1.1515 -1.4135 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 -0.6222 0.5690 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 2.0655 -0.1653 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 0.8875 1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -0.2700 2.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 0.0376 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 -2.4912 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -4.4527 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 0.4073 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -0.2946 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 0.7511 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 1.4772 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 -4.1909 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 -2.1287 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 1.0052 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 0.0789 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -0.1077 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -1.6600 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -3.4026 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -2.5876 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -4.1223 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -5.2002 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.9605 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 3.4532 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 2.7011 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 3.9469 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 4.7224 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 3.1438 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 4.3995 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 4.2582 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 4.7202 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 3.6470 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 5.0739 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 14 1 0 0 0 0 22 32 1 0 0 0 0 23 34 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_1.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=(ts,noeigentest,calcfc) int=finegrid scf=tigh 49 49 0 0 0 0 0 0 0 0999 V2000 -0.7432 -1.0359 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 -1.1993 1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -0.8488 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 -0.3652 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.2247 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -0.5507 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -1.4115 1.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -0.1620 1.8069 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 1.2014 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 2.2910 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 3.3232 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 3.3201 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 2.2298 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 1.1601 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 -0.0585 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 -1.1431 -1.1385 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 0.3450 0.4310 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 0.9149 -1.5214 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -2.1037 -0.0513 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 0.2900 2.9986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 -0.7949 1.9417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 0.0579 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 2.4583 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 4.4713 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -1.5842 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -0.9573 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 0.1526 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -0.4497 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 4.1613 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 2.2041 -2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 0.0621 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 -0.9287 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 0.2050 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 3.3460 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 1.6013 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 2.5792 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 4.1427 -3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 4.9553 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 5.2377 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 -3.6205 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -4.2136 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -2.9190 -2.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -3.6198 -3.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -2.4884 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -2.1227 -2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -3.9693 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -3.2078 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -4.0854 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -4.9252 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 3 2 1 0 0 0 0 3 26 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 24 12 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 37 24 1 0 0 0 0 38 24 1 0 0 0 0 40 41 1 0 0 0 0 40 46 1 0 0 0 0 42 40 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 45 42 1 0 0 0 0 46 48 1 0 0 0 0 47 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_6_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 1.4351 -0.0055 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.5247 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -0.6102 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 -0.1566 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 0.3699 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.4362 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.0307 -0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -1.4616 0.4056 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -1.0680 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 -0.6940 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 -0.4586 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2299 -0.5639 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 -0.8971 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -1.1537 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 -0.1781 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2087 -1.2117 -0.7729 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 0.9527 -0.5905 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1972 -0.2798 1.1984 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 1.0566 0.6057 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -2.5065 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -1.5566 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -1.4816 -2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -0.5044 2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7042 -0.3343 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -0.8614 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 -1.0222 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 0.7110 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 0.8310 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 -0.1727 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 -0.9569 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -0.8487 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -2.5187 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 -1.3218 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 0.1899 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -0.1049 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -1.4418 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1284 0.3235 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8959 0.1117 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2562 -1.2826 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 4.7032 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 5.7094 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 4.5054 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 4.6622 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 5.2021 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 3.4817 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 3.6538 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 2.6512 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6362 3.8083 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 3.6393 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 34 1 0 0 0 0 23 36 1 0 0 0 0 23 35 1 0 0 0 0 24 39 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 38 24 1 0 0 0 0 40 41 1 0 0 0 0 42 40 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 40 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_8_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -1.0500 -0.4806 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 0.4814 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 0.2487 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -0.9424 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 -1.9035 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 -1.6707 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.3190 -0.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 -0.9781 0.8652 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -0.5613 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 0.5097 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 0.7431 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -0.0165 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -1.0369 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -1.3370 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2606 -1.1586 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -0.5611 1.1293 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 -0.6483 -1.0372 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -2.4708 0.0976 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 1.0839 -0.4603 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 -0.2542 2.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -2.4174 0.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -2.4512 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.4399 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 0.2492 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.4023 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 0.9893 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 -2.8284 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 -2.4022 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 1.5601 1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -1.6227 -1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -3.3169 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -2.1290 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -2.7659 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 0.9198 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 2.2380 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 1.8919 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 -0.4337 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2042 0.0995 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 1.2706 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 4.1440 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 3.3355 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 5.3306 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 6.1000 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 5.0611 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 5.8260 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 4.2031 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 4.7704 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 3.2037 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 4.7077 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 21 8 2 0 0 0 0 22 31 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 34 1 0 0 0 0 24 39 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 46 40 1 0 0 0 0 46 47 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_9_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 1.0708 -0.4661 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -1.6657 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -1.8781 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -0.8873 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 0.3137 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 0.5270 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -0.3251 -0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -0.9719 0.8619 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.5858 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 -1.3861 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -1.1101 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -0.0903 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9748 0.6939 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6509 0.4854 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.1338 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 0.0132 -0.0061 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 -1.7009 1.2505 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -1.9664 -0.8933 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 1.0743 -0.5078 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -2.4095 0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -0.2222 2.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 1.4399 1.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -2.5029 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0437 0.1488 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -2.4176 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 -2.8042 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 1.0848 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4595 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 -1.7149 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 1.5109 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 0.9378 2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 1.8988 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 2.2315 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4644 -2.8375 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 -2.1751 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -3.3568 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 1.1755 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7109 -0.5215 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2126 -0.0394 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 4.2062 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 3.4524 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 4.2379 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 4.8011 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 3.2312 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 4.7320 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 5.3763 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 5.7997 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 5.1112 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 6.2004 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 36 1 0 0 0 0 23 10 1 0 0 0 0 24 37 1 0 0 0 0 24 12 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 39 24 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 40 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_15_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -0.6107 0.9714 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 0.4558 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 0.2474 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 0.5327 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 1.0471 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 1.2823 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 1.2369 0.5754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -0.0262 1.4867 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -1.5389 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -2.4964 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 -3.6367 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 -3.8589 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 -2.8962 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 -1.7292 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 0.3484 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 1.4579 -0.9050 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 -0.6653 -1.2329 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 0.0797 0.7708 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 1.3507 -0.6740 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 0.5011 1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 -0.1600 2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 -0.8022 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -2.4188 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -5.1169 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.2364 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -0.1518 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.2738 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 1.6939 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -4.3779 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -3.0533 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 0.2280 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -0.7838 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3163 -1.1536 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -1.5116 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1234 -3.2797 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -2.4290 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -4.9647 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -5.9306 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 -5.4615 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 4.9344 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 5.7270 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 4.7771 -1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 5.4066 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 5.0593 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 3.7421 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 4.2950 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 3.2687 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 4.2664 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 4.8370 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 10 23 1 0 0 0 0 11 29 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 7 1 0 0 0 0 22 14 1 0 0 0 0 22 32 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 40 46 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 42 40 1 0 0 0 0 42 43 1 0 0 0 0 44 42 1 0 0 0 0 46 47 1 0 0 0 0 46 49 1 0 0 0 0 48 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_1_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -0.6637 0.0450 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -0.8664 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -1.3475 -1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -0.9006 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 0.0275 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 0.4986 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 0.4956 -1.9287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 -0.5749 -1.8640 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 -0.6797 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -1.7389 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -1.7614 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -0.8002 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 0.2210 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 0.3162 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 -1.3603 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 -0.4871 0.3419 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 -2.5581 0.0910 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -1.4780 1.9148 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 1.7091 -1.3098 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.8459 -2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 0.1474 -2.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 1.4581 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -2.8741 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 -0.8797 4.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.1925 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -2.0621 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 0.3745 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 1.2242 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -2.5680 2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 0.9783 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 1.0885 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 2.0394 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 2.1248 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 -3.5081 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -2.5260 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -3.4890 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 0.1148 4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -1.3757 4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -1.4545 4.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 4.2567 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 3.4066 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 5.1501 1.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 5.9654 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 4.6050 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 5.6395 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 4.6983 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 5.2475 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 3.8523 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 5.3835 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 24 1 0 0 0 0 13 30 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 20 8 2 0 0 0 0 21 8 2 0 0 0 0 22 33 1 0 0 0 0 22 14 1 0 0 0 0 23 10 1 0 0 0 0 23 34 1 0 0 0 0 24 39 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 31 22 1 0 0 0 0 32 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 46 47 1 0 0 0 0 46 40 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_4_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -0.6947 0.0677 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -1.2707 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -2.2774 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -1.9451 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 -0.6040 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.4084 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 1.0473 -1.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.6185 0.2148 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 0.2723 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 0.1942 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 -0.8435 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -1.7741 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -1.6594 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -0.6547 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 -3.0338 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -3.3548 -1.2248 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 -4.1694 0.3370 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 -2.6695 0.8239 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 2.2394 -1.6302 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 2.8561 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 1.6262 1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.6618 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 1.1517 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -2.8581 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -1.5107 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -3.3179 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 -0.3523 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 1.4494 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -0.9191 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 -2.3801 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.2538 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -0.7439 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -1.5125 3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 2.1485 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 0.7801 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 1.2677 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -3.2144 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 -2.4840 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -3.7142 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 3.9835 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 3.4056 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 4.9095 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 5.9089 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 4.5290 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 5.0741 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 4.1385 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 4.2813 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 3.2719 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9728 5.0238 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 14 13 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 22 31 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 10 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 40 41 1 0 0 0 0 40 46 1 0 0 0 0 42 43 1 0 0 0 0 42 40 1 0 0 0 0 44 42 1 0 0 0 0 45 42 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 47 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_13_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -0.6969 0.1641 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 0.5085 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -0.4989 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -1.8392 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -2.1749 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 -1.1725 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 1.1365 -1.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 1.6379 0.2212 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 0.2370 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -0.7054 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 -1.7526 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 -1.8943 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -0.9474 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 0.1320 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -2.9236 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 -4.0313 -0.8496 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -3.3041 1.1965 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 -2.5195 -0.2825 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 2.3570 -1.5742 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 2.8500 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 1.6712 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 1.1020 -1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -0.6866 2.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 -3.0243 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 1.5478 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -0.2417 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 -3.2128 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 -1.4146 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -2.4855 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -1.0435 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 1.2728 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 2.0774 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 0.7065 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.7099 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -1.5596 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 0.2131 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 -2.7002 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 -3.8760 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 -3.3721 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 3.9630 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 3.8086 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 3.7426 1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 4.6773 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 3.0153 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 3.3857 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 4.7769 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 4.4835 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 4.6842 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 5.8532 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 25 1 0 0 0 0 2 3 2 0 0 0 0 3 26 1 0 0 0 0 4 3 1 0 0 0 0 4 15 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 24 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 36 1 0 0 0 0 23 35 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 39 24 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 42 1 0 0 0 0 46 49 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 48 46 1 0 0 0 0 M RAD 1 40 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_13_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -0.8634 -1.1115 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 0.0238 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -0.1441 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -1.4260 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -2.5578 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -2.4080 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -1.1086 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 0.3757 -0.0434 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -0.2203 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 0.0794 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 -0.3885 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -1.1229 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -1.4061 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -0.9691 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 -1.5812 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5634 -2.8002 -0.2173 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 -1.4375 1.4768 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -0.6581 -0.5390 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 2.9807 -0.4248 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 1.0114 -1.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 1.1544 1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -1.3358 -2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 0.8587 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1175 -1.5836 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 1.0212 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 0.7282 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -3.5436 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -3.2626 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -0.1671 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 -1.9877 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -1.8659 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -0.4487 -2.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -1.9860 -2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 0.4050 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.8962 3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 1.8829 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7395 -0.9203 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 -1.5889 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -2.5926 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 4.1995 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 4.9918 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 4.2688 0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 5.2290 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 4.1783 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 3.4639 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 4.2372 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 3.4213 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 4.1388 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3194 5.1892 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 40 1 0 0 0 0 20 8 2 0 0 0 0 22 31 1 0 0 0 0 22 14 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 12 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 39 24 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 46 47 1 0 0 0 0 46 40 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_1_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -0.8597 -1.1574 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -2.4401 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -2.5913 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 -1.4754 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -0.2096 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 -0.0412 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -1.1453 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 0.3355 -0.1682 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -0.2309 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 -1.0832 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 -1.5007 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -1.1006 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 -0.2651 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 0.1901 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 -1.6318 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -2.8657 -0.1421 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 -1.4509 1.5080 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -0.7361 -0.5292 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 2.9609 -0.5850 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 0.8369 -1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 1.2253 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 1.0877 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -1.5791 -2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1202 -1.5451 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -3.2818 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 -3.5666 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 0.6500 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3378 0.9409 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 -2.1610 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 0.0497 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 2.0760 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 0.6758 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 1.2115 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -2.2806 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -2.0940 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 -0.7556 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 -1.4565 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2363 -2.5860 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7571 -0.9326 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 3.8940 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 3.3552 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 4.3014 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 5.0108 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 3.4255 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 4.7808 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 5.0353 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 5.5522 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.6591 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 5.7617 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 8 21 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 14 13 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 40 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 35 1 0 0 0 0 23 10 1 0 0 0 0 24 37 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 11 1 0 0 0 0 31 22 1 0 0 0 0 34 23 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 39 24 1 0 0 0 0 40 46 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 40 1 0 0 0 0 44 42 1 0 0 0 0 45 42 1 0 0 0 0 46 49 1 0 0 0 0 46 48 1 0 0 0 0 47 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_15_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 0.8597 -1.1574 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -0.0412 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -0.2096 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 -1.4754 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -2.5913 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.4401 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -1.1453 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 0.3355 -0.1682 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -0.2309 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -1.0832 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 -1.5007 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 -1.1006 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 -0.2651 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 0.1901 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -1.6318 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -0.7361 -0.5292 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 -1.4509 1.5080 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -2.8657 -0.1421 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 2.9609 -0.5849 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 1.2253 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 0.8369 -1.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 1.0877 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 -1.5791 -2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1202 -1.5451 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 0.9409 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 0.6500 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -3.5666 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -3.2818 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 -2.1609 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7446 0.0497 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 0.6758 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 2.0760 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 1.2115 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -2.0940 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -2.2806 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -0.7556 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5113 -1.4564 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7571 -0.9327 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2363 -2.5860 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 3.8940 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 3.3552 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 5.0353 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 5.7617 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 4.6591 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 5.5522 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 4.3014 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 4.7808 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 3.4255 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 5.0108 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 27 1 0 0 0 0 6 5 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 8 7 1 0 0 0 0 8 20 2 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 14 13 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 15 1 0 0 0 0 18 15 1 0 0 0 0 19 40 1 0 0 0 0 21 8 2 0 0 0 0 22 31 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 10 1 0 0 0 0 24 37 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 39 24 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 45 42 1 0 0 0 0 46 49 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 48 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_4_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 0.8592 -1.1498 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -2.4246 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -2.5718 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 -1.4597 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -0.2008 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -0.0365 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 -1.1402 -0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 0.3355 0.1508 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 -0.2325 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -1.1002 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -1.5185 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 -1.1049 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1499 -0.2545 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 0.2026 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 -1.6327 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 -1.9117 1.0334 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 -2.6478 -1.0103 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -0.5169 -0.6254 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 2.9567 0.5866 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 0.8210 1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 1.2394 -0.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 1.1173 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -1.6116 2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 -1.5510 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7862 -3.2623 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -3.5385 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 0.6594 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 0.9403 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 -2.1905 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 0.0710 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 2.1009 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 0.7145 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 1.2501 -2.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -0.7969 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -2.3222 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -2.1206 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2336 -2.5959 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7516 -0.9476 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5324 -1.4508 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 3.8925 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7874 3.3574 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 4.2957 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 5.0068 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 3.4182 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 4.7715 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 5.0358 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 5.5490 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 4.6623 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 5.7646 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 21 8 2 0 0 0 0 22 31 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 34 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 36 23 1 0 0 0 0 39 24 1 0 0 0 0 40 19 1 0 0 0 0 40 42 1 0 0 0 0 41 40 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 42 1 0 0 0 0 46 40 1 0 0 0 0 46 47 1 0 0 0 0 48 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_8_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 -0.9632 -0.8734 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -0.7552 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -0.7680 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 -0.8863 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 -1.0053 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 -1.0053 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -0.8992 -0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -0.6939 1.1208 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -0.4490 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 0.8322 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 0.9295 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4874 -0.1650 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -1.4041 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 -1.5814 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 -0.8186 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 -1.3328 0.8253 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 0.4616 -0.3941 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7843 -1.4904 -1.3483 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 2.2665 -0.7276 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 0.5144 1.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.9683 1.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 -2.9664 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 2.1181 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8666 -0.0205 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -0.6627 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -0.6928 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -1.1063 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 -1.0983 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 1.9084 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -2.2674 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -3.4145 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 -2.9452 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -3.6126 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 2.1036 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 2.9550 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 2.3015 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 -0.3055 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9936 -0.6651 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 1.0121 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 2.9761 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 2.2478 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 3.4862 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 3.9558 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 2.6590 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 4.2313 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 4.0655 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 4.7766 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 3.6331 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 4.6139 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 3 2 1 0 0 0 0 3 26 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 20 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 23 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 9 2 0 0 0 0 15 4 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 19 40 1 0 0 0 0 22 14 1 0 0 0 0 22 31 1 0 0 0 0 23 34 1 0 0 0 0 24 12 1 0 0 0 0 24 37 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 11 1 0 0 0 0 30 13 1 0 0 0 0 32 22 1 0 0 0 0 33 22 1 0 0 0 0 35 23 1 0 0 0 0 36 23 1 0 0 0 0 38 24 1 0 0 0 0 39 24 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 45 42 1 0 0 0 0 46 49 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 48 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_9_ircr_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 1.2185 -0.7471 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -0.3787 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.1639 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -0.3064 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 -0.6641 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -0.8798 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -0.9354 -0.4022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -1.4866 0.8567 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -0.7998 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 -1.3643 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -0.8618 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 0.1564 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5551 0.6937 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 0.2483 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -0.1306 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 0.3212 0.9720 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 -1.2999 -0.4639 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 0.7439 -1.1661 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 2.0594 0.6794 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -2.9519 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -0.9154 2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 0.9523 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 -2.4676 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5262 0.6453 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -0.2831 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 0.1163 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 -0.7595 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -1.1297 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9651 -1.2856 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0504 1.4968 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 0.2710 3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 1.3992 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 1.7454 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 -2.6146 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -2.2297 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -3.4107 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 1.6542 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3252 -0.0112 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5991 0.6589 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 2.9989 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.8202 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 2.7217 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 3.3842 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 1.6841 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 2.8860 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 4.3877 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 4.5603 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 4.4995 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 5.1546 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 17 15 1 0 0 0 0 18 15 1 0 0 0 0 20 8 2 0 0 0 0 22 33 1 0 0 0 0 22 31 1 0 0 0 0 23 36 1 0 0 0 0 23 10 1 0 0 0 0 24 38 1 0 0 0 0 24 37 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 29 11 1 0 0 0 0 32 22 1 0 0 0 0 34 23 1 0 0 0 0 35 23 1 0 0 0 0 39 24 1 0 0 0 0 40 46 1 0 0 0 0 40 19 1 0 0 0 0 41 40 1 0 0 0 0 42 45 1 0 0 0 0 42 40 1 0 0 0 0 43 42 1 0 0 0 0 44 42 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$ f4_ipr_ts_6_ircf_o.log OpenBabel04281816343D Gaussian 09 #P UB3LYP/6-31G(d) opt=tight int=finegrid scf=tight 49 49 0 0 0 0 0 0 0 0999 V2000 1.0507 -0.9011 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -0.6324 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 -0.4411 -1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.5089 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -0.7740 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -0.9660 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -1.0718 -0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -1.5262 0.8312 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -0.6748 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 0.4364 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 1.0194 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1797 0.5549 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -0.5310 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 -1.1674 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 -0.2257 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 -0.6129 -1.3706 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5654 1.0987 -0.0793 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9435 -0.8551 0.7962 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 1.9443 0.8669 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -2.9796 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -1.0103 2.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -2.3299 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 1.0658 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4687 1.1927 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -0.5980 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -0.2501 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -0.8282 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -1.1494 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 1.8725 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 -0.9007 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -2.2023 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -3.2718 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -2.4119 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 1.3803 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 1.9420 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6754 0.3729 3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5695 2.2140 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 1.2269 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3365 0.6222 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 3.1484 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 3.9061 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 3.5072 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 4.4610 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 3.5976 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 2.7324 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 2.9418 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 2.1680 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 2.6269 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 3.8710 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 1 1 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 15 1 0 0 0 0 20 8 2 0 0 0 0 22 32 1 0 0 0 0 22 14 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 24 37 1 0 0 0 0 24 12 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 30 13 1 0 0 0 0 31 22 1 0 0 0 0 33 22 1 0 0 0 0 34 23 1 0 0 0 0 38 24 1 0 0 0 0 40 41 1 0 0 0 0 40 19 1 0 0 0 0 42 40 1 0 0 0 0 42 44 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 46 48 1 0 0 0 0 46 40 1 0 0 0 0 47 46 1 0 0 0 0 49 46 1 0 0 0 0 M RAD 1 7 2 M END > Gaussian 09, Revision D.01 > 6-31G(d) (6D, 7F) > UB3LYP $$$$