Gaussian 16 1-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 (6D, 7F) 6-31G(d) 120.107 0 1 AuxInfo=1/0/N:4,5,3,6,2;8,16,12,17,20/E:2*(1,2)(3,4)/CRV:2*1.3,2.3,3.3,4.3/rA:22nHCC3C3C3C3HC3HHHC3HHHC3C3HHCHH/rB:s1;s2;s3;s4;s2s5;s2;;s3;s4;s5;s8;s6;s12;s8;s8;s16;s16;s17;s12s17;s20;s20;/rC:1.7085,-1.2789,-1.4384;1.8823,-.7994,-.4707;1.908,.7054,-.4974;1.3563,1.1754,.6639;.7257,.1118,1.3678;.8033,-1.0587,.5743;2.8454,-1.1775,-.088;-.7264,.1097,-1.3684;2.4366,1.292,-1.2395;1.3297,2.2157,.9717;.2568,.1919,2.3397;-.8041,-1.0595,-.573;.7008,-2.0467,1.0169;-.702,-2.0483,-1.0141;-.2573,.1884,-2.3403;-1.3558,1.1747,-.6656;-1.9067,.7067,.4969;-1.3288,2.2146,-.9749;-2.4346,1.2948,1.2385;-1.8825,-.7982,.472;-1.7088,-1.2767,1.4401;-2.8461,-1.1757,.0899; g16 Output=ts1_2_irc.log nprocshared=8 mem=16GB # irc=(calcfc,lqa) b3lyp/6-31g(d) em=gd3bj 1/10=4,18=10,26=3,38=1,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 Title Card Required IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:4,5,3,6,2;8,16,12,17,20/E:2*(1,2)(3,4)/CRV:2*1.3,2.3,3.3,4.3/rA:22nHCC3C3C3C3HC3HHHC3HHHC3C3HHCHH/rB:s1;s2;s3;s4;s2s5;s2;;s3;s4;s5;s8;s6;s12;s8;s8;s16;s16;s17;s12s17;s20;s20;/rC:1.7085,-1.2789,-1.4384;1.8823,-.7994,-.4707;1.908,.7054,-.4974;1.3563,1.1754,.6639;.7257,.1118,1.3678;.8032,-1.0587,.5743;2.8454,-1.1775,-.088;-.7264,.1097,-1.3684;2.4366,1.292,-1.2395;1.3297,2.2157,.9717;.2568,.1919,2.3397;-.804,-1.0595,-.573;.7008,-2.0467,1.0169;-.702,-2.0483,-1.0141;-.2573,.1884,-2.3403;-1.3558,1.1747,-.6656;-1.9067,.7067,.4969;-1.3288,2.2146,-.9749;-2.4346,1.2947,1.2385;-1.8825,-.7982,.472;-1.7089,-1.2767,1.4401;-2.8461,-1.1757,.0899; 0.000000 1.093830 0.000000 2.205110 1.505255 0.000000 3.250702 2.337514 1.368878 0.000000 3.282443 2.355439 2.286687 1.422807 0.000000 2.217807 1.524305 2.341112 2.303292 1.416258 0.000000 1.768185 1.103190 2.142808 2.884269 2.876568 2.150120 0.000000 2.803914 2.904796 2.837882 3.098953 3.097661 2.734811 4.006807 0.000000 2.679426 2.296228 1.083722 2.191745 3.334421 3.388776 2.755359 3.379230 0.000000 4.261944 3.387785 2.184880 1.085242 2.224497 3.340240 3.864501 3.760176 2.639667 0.000000 4.306300 3.394574 3.322471 2.232570 1.082047 2.231432 3.803879 3.837105 4.332734 2.668061 0.000000 2.666397 2.700825 3.236608 3.345432 2.734778 1.974774 3.683424 1.416265 4.059047 4.203156 3.342971 0.000000 2.762891 2.272585 3.365139 3.306975 2.186933 1.087432 2.564301 3.518074 4.387688 4.308808 2.637787 2.401447 0.000000 2.565611 2.921193 3.829021 4.176619 3.518192 2.401660 3.768288 2.187005 4.589026 5.123756 4.145547 1.087432 2.468401 0.000000 2.613499 3.008107 2.889956 3.550032 3.836912 3.342827 4.070020 1.082051 3.112329 4.194959 4.708102 2.231439 4.145372 2.637974 0.000000 4.000845 3.797389 3.301597 3.020394 3.097939 3.344692 4.849373 1.422705 3.837319 3.313047 3.549413 2.303228 4.175855 3.307011 2.232467 0.000000 4.556004 4.190584 3.942108 3.300691 2.835843 3.235202 5.145357 2.286612 4.714011 3.602362 2.888214 2.340971 3.827589 3.365129 3.322440 1.368947 0.000000 4.652312 4.432772 3.603098 3.312865 3.759130 4.202399 5.451311 2.224432 3.885744 3.294952 4.194287 3.340187 5.122990 4.308859 2.667935 1.085242 2.184942 0.000000 5.563626 5.093336 4.713611 3.835987 3.376896 4.057520 5.979092 3.334335 5.465225 3.884472 3.110057 3.388648 4.587437 4.387673 4.332682 2.191787 1.083720 2.639711 0.000000 4.095808 3.881008 4.191404 3.797555 2.904012 2.700307 4.776031 2.355348 5.094383 4.433015 3.007533 1.524282 2.920468 2.272610 3.394590 2.337482 1.505251 3.387745 2.296216 0.000000 4.468070 4.095740 4.556722 4.001286 2.803605 2.666043 4.804776 3.282520 5.564490 4.652904 2.613407 2.217773 2.564789 2.762629 4.306345 3.250891 2.205161 4.262166 2.679515 1.093822 0.000000 4.805249 4.776342 5.146311 4.849448 4.006063 3.683221 5.694276 2.876094 5.980301 5.451322 4.069400 2.150110 3.768070 2.564625 3.803732 2.883823 2.142793 3.863980 2.755334 1.103201 1.768222 0.000000 2.3808085 1.3282527 1.2660688 -10.17593 -10.17270 -10.17268 -10.17140 -10.17137 -0.85785 -0.82923 -0.70921 -0.69830 -0.68286 -0.67481 -0.55149 -0.54320 -0.52473 -0.50835 -0.50801 -0.49241 -0.44374 -0.41429 -0.38412 -0.37235 -0.36478 -0.36111 -0.35580 -0.35213 -0.34826 -0.33407 -0.30871 -0.25219 -0.24785 -0.17072 -0.02605 0.04235 0.04919 0.09971 0.12910 0.13894 0.14772 0.15094 0.15875 0.16411 0.17300 0.17789 0.18226 0.19699 0.19986 0.21679 0.23068 0.23852 0.24120 0.24858 0.30868 0.33593 0.37129 0.37482 0.41767 0.43253 0.50222 0.51776 0.53869 0.56294 0.56452 0.57845 0.58118 0.59356 0.59679 0.60379 0.62533 0.62742 0.64025 0.66345 0.68353 0.70351 0.72062 0.72351 0.74198 0.78803 0.79753 0.80644 0.83528 0.83799 0.85000 0.85558 0.85722 0.85947 0.86932 0.87315 0.88473 0.90672 0.92844 0.93329 0.93387 0.96694 0.97619 0.99165 1.00286 1.08834 1.14778 1.17136 1.18611 1.22220 1.27698 1.29312 1.33530 1.37625 1.39571 1.43298 1.43746 1.47394 1.47869 1.52675 1.53486 1.55613 1.59898 1.63819 1.66760 1.71493 1.71949 1.83000 1.84622 1.89584 1.90270 1.96670 1.96924 1.99790 2.04088 2.05148 2.06372 2.08763 2.10965 2.12545 2.13498 2.16551 2.17617 2.22870 2.27337 2.27941 2.31450 2.32391 2.38229 2.40635 2.42484 2.43714 2.46742 2.50137 2.51257 2.54390 2.63611 2.65826 2.66780 2.67416 2.68472 2.70533 2.73174 2.73441 2.94038 2.95440 2.98261 2.99432 4.09314 4.18514 4.21052 4.36561 4.38375 4.42843 4.50260 4.62708 4.64728 4.67475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C C C C C H C H H H C H H H C C H H C H H 0.139614 -0.296567 -0.149111 -0.075801 -0.112960 -0.158364 0.154430 -0.112902 0.122149 0.119726 0.126749 -0.158388 0.130148 0.130128 0.126717 -0.075805 -0.149138 0.119731 0.122136 -0.296531 0.139596 0.154442 -0.00000 0.0001 -0.3931 0.0008 0.3931 -61.1082 -56.4231 -58.5552 -0.0014 -3.1250 -0.0007 -2.4127 2.2724 0.1403 -0.0014 -3.1250 -0.0007 0.0031 2.6312 0.0000 0.0004 -1.6743 -0.0002 0.0029 1.2213 0.0017 -0.8578 -871.1018 -385.4958 -339.3068 -0.0022 -21.2032 0.0020 -0.0031 -13.2039 -0.0008 -204.8833 -206.4809 -120.8523 -0.0111 -0.4880 -0.0098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:4,3,16,17,5,2,8,20,6,12/E:(1,3)(2,4)(5,7)(6,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:22nHCC3C3C3CHC3HHHCHHHC3C3HHCHH/rB:s1;s2;s3;s4;s2s5;s2;;s3;s4;s5;s6s8;s6;s12;s8;s8;s16;s16;s17;s12s17;s20;s20;/rC:1.7404,-1.3182,-1.4438;1.841,-.8127,-.4779;1.7819,.6912,-.5335;1.3071,1.1523,.6847;.6285,.128,1.3467;.6535,-1.0818,.4691;2.7873,-1.1418,-.0216;-.6348,.1237,-1.3498;2.2785,1.2944,-1.2858;1.3246,2.1877,1.0093;.2605,.1496,2.3644;-.6562,-1.0841,-.4694;.6921,-2.0368,1.0093;-.6952,-2.0406,-1.007;-.2631,.1453,-2.3661;-1.3061,1.15,-.6867;-1.7741,.6914,.5368;-1.3228,2.185,-1.0126;-2.2658,1.2966,1.2908;-1.8412,-.8122,.4796;-1.7416,-1.3198,1.4446;-2.7896,-1.1359,.0234; 0.000000 1.094794 0.000000 2.206373 1.506103 0.000000 3.289615 2.344783 1.386360 0.000000 3.333877 2.384181 2.276533 1.395673 0.000000 2.212805 1.542533 2.328541 2.337714 1.494807 0.000000 1.774818 1.100942 2.152330 2.820036 2.853954 2.190355 0.000000 2.780174 2.786817 2.613191 2.994582 2.977656 2.533979 3.882805 0.000000 2.672109 2.298699 1.084611 2.201477 3.318554 3.371441 2.791397 3.140336 0.000000 4.299108 3.388415 2.197509 1.085277 2.200174 3.381137 3.779943 3.696501 2.641118 0.000000 4.341311 3.391564 3.317497 2.218612 1.082425 2.294114 3.707441 3.820632 4.325120 2.668803 0.000000 2.597663 2.511885 3.016679 3.191851 2.533334 1.611205 3.472983 1.494795 3.864751 4.100612 3.223812 0.000000 2.762817 2.242803 3.318134 3.264068 2.191906 1.097907 2.500754 3.463203 4.345239 4.271647 2.608252 2.216331 0.000000 2.577704 2.866987 3.717929 4.131033 3.463353 2.217434 3.729166 2.192147 4.476902 5.101344 4.132419 1.097909 2.447468 0.000000 2.646961 2.984990 2.799780 3.575841 3.818330 3.222421 4.056894 1.082342 2.991241 4.252709 4.759378 2.294174 4.131246 2.609925 0.000000 3.993289 3.714833 3.125691 2.951140 2.986884 3.186955 4.738204 1.394125 3.637192 3.297497 3.572720 2.336873 4.126151 3.264342 2.217564 0.000000 4.507013 4.044876 3.713638 3.118981 2.597243 3.006994 4.947622 2.275854 4.484337 3.473326 2.788096 2.326964 3.707929 3.318355 3.317837 1.387919 0.000000 4.673499 4.391118 3.478589 3.295992 3.688484 4.095512 5.379845 2.199071 3.719863 3.331167 4.249033 3.380347 5.096273 4.271983 2.667444 1.085236 2.198933 0.000000 5.510453 4.944031 4.480947 3.626807 3.121782 3.854121 5.762124 3.317918 5.223956 3.709985 2.975002 3.370045 4.465456 4.345581 4.325403 2.202970 1.084695 2.642794 0.000000 4.096776 3.804665 4.051421 3.716616 2.781223 2.509230 4.667240 2.382909 4.952452 4.393463 2.982427 1.542367 2.863195 2.243321 3.391929 2.344591 1.506227 3.388083 2.299037 0.000000 4.524043 4.097309 4.513561 3.997921 2.779053 2.597028 4.763649 3.334239 5.518173 4.679086 2.648380 2.212899 2.574188 2.761300 4.342030 3.291201 2.206838 4.300822 2.672870 1.094826 0.000000 4.765130 4.668806 4.954506 4.738747 3.877063 3.472193 5.577076 2.848753 5.771112 5.380022 4.054145 2.190172 3.729050 2.503358 3.705904 2.816082 2.152628 3.775335 2.792468 1.101047 1.775334 0.000000 2.3984964 1.4423190 1.3655269 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 6-31G(d) (6D, 7F) 22 22 22 1.00e+00 60 F 14 -388.216491921 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=123919270. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.20D-15 1.45D-09 XBig12= 1.00D-01 1.20D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-15 1.45D-09 XBig12= 7.61D-03 2.07D-02. 63 vectors produced by pass 2 Test12= 7.20D-15 1.45D-09 XBig12= 5.13D-05 1.08D-03. 63 vectors produced by pass 3 Test12= 7.20D-15 1.45D-09 XBig12= 9.13D-08 3.93D-05. 63 vectors produced by pass 4 Test12= 7.20D-15 1.45D-09 XBig12= 9.43D-11 1.11D-06. 49 vectors produced by pass 5 Test12= 7.20D-15 1.45D-09 XBig12= 7.80D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 364 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 231.320 -0.040 161.586 -1.602 0.041 184.372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1 6 6 6 6 6 1 6 1 1 1 6 1 1 1 6 6 1 1 6 1 1 0.000001540 0.000000819 0.000001532 0.000003091 0.000000162 -0.000003666 -0.000012020 0.000000423 -0.000007390 -0.000013584 0.000014553 -0.000014435 -0.000001236 -0.000013452 0.000004521 -0.000006996 -0.000005369 0.000030074 0.000002056 -0.000002375 -0.000004144 0.000010644 -0.000010518 0.000000636 -0.000000077 0.000000756 0.000000253 0.000004022 0.000000620 0.000002167 -0.000008196 0.000001230 -0.000001251 0.000003843 0.000000814 -0.000038087 0.000014966 0.000001100 0.000008420 -0.000012212 0.000002336 -0.000012587 0.000002811 -0.000002839 -0.000005062 0.000030436 0.000013497 0.000004320 -0.000017353 -0.000003887 0.000015928 -0.000000829 -0.000000867 -0.000000814 -0.000000940 0.000001808 0.000001189 -0.000000606 -0.000000533 0.000010307 -0.000003633 0.000001710 0.000002413 0.000004273 0.000000012 0.000005677 0.000038087 0.000009818 12 -388.216835703 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -388.217792433 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -388.219125228 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -388.220620618 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -388.222176579 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.223741013 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.225275713 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.226750137 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.228143209 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.229443426 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 15 -388.216808126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -388.217654926 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -388.218828737 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 13 -388.220069213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -388.221095810 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -388.221750951 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 12 -388.222150670 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.222395225 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.222389964 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 11 -388.222386937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT2984.900S Mon Dec 1 23:15:42 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 8 12 16 17 20 C C C C C C C C C C -0.002523 -0.026962 0.043925 0.013789 -0.028216 0.013816 -0.028260 0.043926 -0.027002 -0.002493 -0.00000 -10.17847 -10.17775 -10.17742 -10.17145 -10.17143 -0.86810 -0.82101 -0.72526 -0.70170 -0.67868 -0.66216 -0.56451 -0.54269 -0.52586 -0.50794 -0.50430 -0.48496 -0.45379 -0.41783 -0.37953 -0.37445 -0.36745 -0.36038 -0.35683 -0.34661 -0.33283 -0.32221 -0.31294 -0.29239 -0.23473 -0.17081 -0.02677 0.03087 0.07862 0.09854 0.13250 0.14075 0.14553 0.15392 0.16081 0.16844 0.18051 0.18488 0.19433 0.19542 0.20755 0.22522 0.22787 0.23217 0.23583 0.27417 0.28675 0.32532 0.36682 0.37818 0.38866 0.40983 0.50732 0.51358 0.54194 0.55637 0.56480 0.57802 0.59295 0.59454 0.60899 0.62086 0.62529 0.63462 0.64851 0.67390 0.67901 0.70480 0.71036 0.73440 0.76737 0.76950 0.78999 0.80810 0.83389 0.84011 0.84064 0.84976 0.85286 0.85484 0.86964 0.87366 0.89337 0.90779 0.92789 0.93438 0.93969 0.95796 0.98156 0.98908 1.03405 1.08838 1.13499 1.18693 1.20592 1.24543 1.25679 1.29036 1.31173 1.39528 1.41608 1.45598 1.47092 1.50365 1.53672 1.53805 1.62022 1.65537 1.66543 1.71112 1.71396 1.74448 1.78764 1.83546 1.84421 1.86614 1.91213 1.94782 1.95380 2.00193 2.04749 2.05021 2.07132 2.08451 2.09871 2.14054 2.14549 2.18256 2.18431 2.23079 2.25635 2.28766 2.32462 2.33489 2.38373 2.40824 2.41902 2.47216 2.48522 2.50222 2.55633 2.61809 2.63126 2.63720 2.65147 2.66889 2.67089 2.69074 2.72929 2.78389 2.92613 2.93637 2.95564 2.97526 4.13291 4.21698 4.23534 4.38706 4.39827 4.48285 4.51822 4.65185 4.65783 4.79244 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C C C C C H C H H H C H H H C C H H C H H 0.130905 -0.283790 -0.154760 -0.057165 -0.143889 -0.133649 0.145161 -0.143029 0.120769 0.119840 0.132071 -0.134155 0.124588 0.124358 0.131851 -0.057105 -0.155431 0.119893 0.120807 -0.283197 0.130792 0.145134 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 8 12 16 17 20 C C C C C C C C C C -0.007723 -0.033991 0.062675 -0.011818 -0.009061 -0.011178 -0.009797 0.062787 -0.034624 -0.007271 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.000 0.000 0.000 0.000 0.000 0.000 252.914 -0.261 147.929 -0.736 0.304 184.653 0.0021 -0.2131 0.0047 0.2131 -61.5207 -57.1647 -58.2696 -0.0059 -2.3017 0.0015 -2.5357 1.8203 0.7154 -0.0059 -2.3017 0.0015 0.0270 6.4370 0.0080 -0.0001 0.2288 -0.0089 0.0188 1.5248 0.0107 -1.1926 -799.2942 -389.2805 -333.3048 -0.2592 -7.0686 -0.2655 -0.1324 -2.4657 -0.1167 -193.3938 -192.3281 -120.6223 -0.0948 2.8751 -0.1092