Gaussian 16 14-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 38 38 276 (5D, 7F) 6-311G(2d,d,p) 72 C1[X(C10H16)] RB3LYP 6-311G(2d,d,p) SP # cbs-qb3=sp 120.107 0 1 AuxInfo=1/0/N:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.4655,1.2559,.1607;.0143,1.218,-.2395;.7158,-.0108,.371;.0465,-1.2945,-.166;-1.4592,-1.2121,-.1456;2.2218,-.0086,.173;2.7557,.1163,-1.2339;3.0477,-.1094,1.2183;-3.6612,-.0624,.0661;-2.1566,-.0825,.0133;2.4724,1.0742,-1.6824;2.361,-.667,-1.889;3.845,.0486,-1.2468;4.1258,-.1163,1.095;2.672,-.1889,2.2333;.5338,.0165,1.4522;.3768,-2.1513,.4322;.3855,-1.5023,-1.19;-1.9967,-2.1511,-.2628;-4.0146,.3849,1.0031;-4.0824,-1.0672,-.0096;-4.0766,.5455,-.7465;-1.5665,1.5968,1.2013;-1.9947,2.0043,-.4424;.0888,1.1767,-1.3321;.5147,2.1374,.0805; g16 /opt/software/gaussian/g16.c01/l1.exe "/project/6006099/ewhitbu/limpyro/Gau-158412.inp" -scrdir="/project/6006099/ewhitbu/limpyro/" rwf=/scratch/ewhitbu/LimoneneNeutralCBS.rwf nosave chk=LimoneneNeutralCBS.chk # cbs-qb3=sp 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=700,11=2,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1,17=2001/99 LimoneneNeutral 286 A 276 A 448 286 527.7780837275 26 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 0 0 0 0 120.107 AuxInfo=1/0/N:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.4656,1.2559,.1607;.0143,1.218,-.2395;.7159,-.0108,.371;.0465,-1.2945,-.166;-1.4592,-1.2121,-.1456;2.2218,-.0086,.173;2.7557,.1163,-1.2339;3.0477,-.1094,1.2183;-3.6612,-.0624,.0661;-2.1566,-.0825,.0133;2.4724,1.0742,-1.6824;2.361,-.667,-1.889;3.845,.0486,-1.2468;4.1258,-.1163,1.095;2.672,-.1889,2.2333;.5338,.0165,1.4522;.3768,-2.1513,.4322;.3855,-1.5023,-1.19;-1.9966,-2.1511,-.2628;-4.0146,.3849,1.0031;-4.0824,-1.0672,-.0096;-4.0766,.5455,-.7465;-1.5665,1.5968,1.2013;-1.9947,2.0043,-.4423;.0888,1.1767,-1.3321;.5147,2.1374,.0805; 0.000000 1.533454 0.000000 2.531278 1.541022 0.000000 2.982867 2.513688 1.544054 0.000000 2.487008 2.843442 2.537860 1.508055 0.000000 3.898119 2.558805 1.518862 2.549538 3.885777 0.000000 4.589432 3.117389 2.598628 3.235783 4.551277 1.510020 0.000000 4.832405 3.617832 2.482983 3.511095 4.836126 1.336021 2.479820 0.000000 2.562775 3.904095 4.387983 3.913983 2.493178 5.884201 6.549748 6.807306 0.000000 1.513475 2.543188 2.895547 2.520885 1.337112 4.381917 5.072089 5.342078 1.505665 0.000000 4.351782 2.854009 2.911948 3.714210 4.800704 2.162864 1.095042 3.185294 6.478533 5.063769 0.000000 4.747821 3.432402 2.871385 2.952863 4.234421 2.169113 1.094763 3.230785 6.360487 4.936562 1.757014 0.000000 5.624996 4.129947 3.523102 4.171377 5.562022 2.157319 1.091460 2.595619 7.620994 6.133878 1.767931 1.768286 0.000000 5.832637 4.523952 3.487601 4.429341 5.825132 2.118303 2.712057 1.085178 7.854924 6.374997 3.444605 3.510331 2.364337 0.000000 4.847944 3.893263 2.706746 3.724517 4.875721 2.116611 3.481642 1.085246 6.694937 5.315570 4.119276 4.161614 3.680144 1.847885 0.000000 2.683629 2.139022 1.096809 2.138867 2.834559 2.118036 3.487418 2.527864 4.418828 3.052695 3.834471 3.869089 4.271944 3.612157 2.285593 0.000000 3.882890 3.454592 2.167994 1.095950 2.141633 2.839403 3.684693 3.452648 4.561039 3.297512 4.389462 3.395351 4.437002 4.316888 3.516025 2.400855 0.000000 3.585860 2.905311 2.184067 1.098471 2.139551 2.731427 2.870425 3.850597 4.475190 3.150583 3.352025 2.255851 3.791625 4.596959 4.321081 3.051215 1.747261 0.000000 3.474040 3.923599 3.512828 2.217576 1.088209 4.751332 5.354323 5.639806 2.691035 2.093056 5.691288 4.882243 6.319150 6.593069 5.645930 3.747382 2.473110 2.637306 0.000000 2.822450 4.297699 4.788910 4.547522 3.224997 6.303683 7.135415 7.082878 1.096764 2.156482 7.054766 7.079555 8.182238 8.156397 6.823002 4.585408 5.103184 5.266160 3.479344 0.000000 3.503380 4.696528 4.927870 4.138110 2.630755 6.395022 7.046923 7.298175 1.092142 2.163045 7.095768 6.723828 8.100562 8.336626 7.171025 4.961946 4.610289 4.641638 2.364153 1.771656 0.000000 2.853969 4.176642 4.952324 4.552154 3.209529 6.389165 6.863092 7.419201 1.096507 2.158185 6.636670 6.649680 7.952897 8.432593 7.413604 5.135180 5.337995 4.929524 3.439674 1.758061 1.773031 0.000000 1.099693 2.172158 2.912559 3.582019 3.117072 4.240918 5.177240 4.919568 2.903374 2.140040 4.990199 5.486402 6.137937 5.945466 4.713643 2.640410 4.291374 4.374132 4.046650 2.738900 3.859172 3.346628 0.000000 1.097166 2.166914 3.474103 3.889076 3.274228 4.712634 5.172798 5.714143 2.703177 2.142101 4.728459 5.310498 6.210802 6.657447 5.809257 3.732893 4.863930 4.303560 4.159281 2.965166 3.738981 2.560279 1.746741 0.000000 2.156549 1.095936 2.168828 2.732757 3.083859 2.867012 2.871696 4.112633 4.189614 2.904712 2.411453 2.978662 3.922878 4.884728 4.609775 3.049043 3.777685 2.699047 4.070162 4.787306 4.917570 4.253420 3.055278 2.411973 0.000000 2.169094 1.094632 2.177047 3.472389 3.894445 2.743631 3.291601 3.571896 4.719940 3.473969 2.840935 3.892636 4.149134 4.375883 3.834045 2.525898 4.305241 3.857184 4.981534 4.943450 5.604552 4.929334 2.424842 2.566784 1.760672 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 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:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:1.4656,-1.2559,.1607;-.0143,-1.218,-.2395;-.7159,.0108,.371;-.0465,1.2945,-.166;1.4592,1.2121,-.1456;-2.2218,.0086,.173;-2.7557,-.1163,-1.2339;-3.0477,.1094,1.2183;3.6612,.0624,.0661;2.1566,.0825,.0133;-2.4724,-1.0742,-1.6824;-2.361,.667,-1.889;-3.845,-.0486,-1.2468;-4.1258,.1163,1.095;-2.672,.1889,2.2333;-.5338,-.0165,1.4522;-.3768,2.1513,.4322;-.3855,1.5023,-1.19;1.9966,2.1511,-.2628;4.0146,-.3849,1.0031;4.0824,1.0672,-.0096;4.0766,-.5455,-.7465;1.5665,-1.5968,1.2013;1.9947,-2.0043,-.4423;-.0888,-1.1767,-1.3321;-.5147,-2.1374,.0805; 3.0601814 0.7108289 0.6733293 13 -390.780285529 PT164.400S 2024-11-14T08:46:19.000 -10.17622 -10.17367 -10.16945 -10.16817 -10.16683 -10.16506 -10.16321 -10.16198 -10.15675 -10.15069 -0.84561 -0.80292 -0.75074 -0.74128 -0.68760 -0.67630 -0.62145 -0.59681 -0.52875 -0.50970 -0.47472 -0.45071 -0.44286 -0.43836 -0.42972 -0.41334 -0.40969 -0.40205 -0.38636 -0.36928 -0.36814 -0.36418 -0.35319 -0.32421 -0.32039 -0.30527 -0.24793 -0.23382 0.01498 0.02294 0.04181 0.05276 0.06608 0.07295 0.08133 0.09485 0.10173 0.10528 0.11896 0.12216 0.12986 0.13567 0.14375 0.15056 0.16325 0.18027 0.18594 0.20387 0.22719 0.23815 0.24735 0.25006 0.26351 0.28590 0.30547 0.30570 0.31048 0.33674 0.34252 0.34676 0.35740 0.37039 0.37849 0.40110 0.41712 0.42020 0.44014 0.45297 0.47197 0.47497 0.49274 0.51331 0.52209 0.52492 0.53114 0.54091 0.56010 0.56533 0.56984 0.57756 0.58035 0.59284 0.59635 0.59864 0.60029 0.60851 0.61242 0.62099 0.62506 0.62914 0.64239 0.65434 0.66065 0.66718 0.67003 0.69250 0.69615 0.70506 0.73616 0.79195 0.79899 0.84540 0.86951 0.88133 0.88544 0.89791 0.92474 0.93972 1.00140 1.01948 1.05069 1.05716 1.08471 1.11947 1.13981 1.14996 1.18586 1.19576 1.23975 1.29425 1.32412 1.35172 1.36539 1.37239 1.38471 1.39670 1.41312 1.42436 1.44324 1.45073 1.46047 1.46553 1.47220 1.48857 1.50098 1.50282 1.52216 1.52856 1.54700 1.55232 1.55748 1.56801 1.59339 1.60246 1.62429 1.63131 1.65084 1.65505 1.66496 1.68126 1.68692 1.68912 1.71240 1.72028 1.72859 1.74369 1.75918 1.77372 1.79786 1.81316 1.84155 1.84793 1.85686 1.86560 1.89691 1.92494 1.92972 1.93674 1.99191 2.00325 2.00800 2.02314 2.03369 2.06307 2.07299 2.07825 2.11669 2.12249 2.13854 2.16552 2.19736 2.20359 2.21238 2.27160 2.29165 2.30591 2.31405 2.32990 2.35556 2.36462 2.37771 2.37981 2.38676 2.41859 2.42555 2.45190 2.46845 2.47486 2.48820 2.49847 2.50527 2.51025 2.52478 2.55268 2.56165 2.57342 2.57911 2.60434 2.62133 2.63356 2.64302 2.66828 2.68886 2.71199 2.72413 2.72797 2.75210 2.78415 2.79634 2.82095 2.85126 2.86214 2.87365 2.91272 2.92263 2.94515 2.95909 2.97517 3.00610 3.02267 3.02825 3.10852 3.20200 3.20342 3.24153 3.34403 3.37648 3.47454 3.63493 3.64582 3.73042 3.75692 3.77915 3.79295 3.81294 3.82778 3.84440 3.87367 4.02398 4.08396 4.17958 4.23375 4.28908 4.31282 4.37140 4.50199 23.63938 23.69212 23.83660 23.87727 23.88901 23.92250 23.93842 23.94132 24.25599 24.26396 1-A. 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 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.176757 -0.191901 -0.220205 -0.131026 -0.100187 -0.093983 -0.242836 -0.173802 -0.252644 -0.123806 0.116653 0.110654 0.105993 0.088439 0.089842 0.116510 0.116905 0.111274 0.078609 0.108939 0.102848 0.110520 0.116597 0.111037 0.111644 0.110682 -0.00000 0.3451 -0.2708 -0.3339 0.5513 -63.5820 -64.1510 -63.9845 -0.4983 1.2229 -0.0496 0.3238 -0.2451 -0.0787 -0.4983 1.2229 -0.0496 0.3890 1.5410 2.2370 6.4863 -0.7839 -2.7841 -2.2157 -1.2614 -2.3434 -0.6801 -1936.7395 -387.2049 -276.9376 -0.2521 5.8889 8.1558 0.3924 -1.1854 -0.1985 -404.6816 -380.0255 -113.7633 1.6673 2.7981 -6.6741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRA1197 EWHITBU 2024-11-14T00:00:00.000 0 LimoneneNeutral 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-390.7802855 RMSD=7.772e-09 Dipole=-0.1357915,0.106523,-0.1313704 Quadrupole=0.2407494,-0.1822447,-0.0585047,-0.3704712,-0.9091859,0.0368528 PG=C01 [X(C10H16)] 0 -1.465554 1.255919 0.160691 0 0.014274 1.21795 -0.239495 0 0.715851 -0.010818 0.37097 0 0.046511 -1.294457 -0.166019 0 -1.459158 -1.212143 -0.14564 0 2.221756 -0.008568 0.173012 0 2.755712 0.116251 -1.233925 0 3.047705 -0.109411 1.218283 0 -3.661228 -0.062372 0.066144 0 -2.156625 -0.082475 0.013286 0 2.472449 1.074225 -1.682438 0 2.361015 -0.667037 -1.889044 0 3.844998 0.048603 -1.246792 0 4.125836 -0.11633 1.095006 0 2.671984 -0.18894 2.233304 0 0.53384 0.016475 1.452227 0 0.376792 -2.151258 0.432239 0 0.385517 -1.502263 -1.189997 0 -1.996648 -2.151068 -0.262783 0 -4.014629 0.384877 1.003143 0 -4.082392 -1.067188 -0.009616 0 -4.076579 0.545465 -0.746472 0 -1.566471 1.596825 1.201327 0 -1.994697 2.004335 -0.442346 0 0.088778 1.176655 -1.332116 0 0.514744 2.137374 0.080519 Gaussian 16 72 C1[X(C10H16)] RCCSD(T)-FC 6-31+(d') SP #N Geom=AllCheck Guess=TCheck SCRF=Check CCSD(T)/6-31+G(d') 0 0 0 0 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:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.4656,1.2559,.1607;.0143,1.218,-.2395;.7159,-.0108,.371;.0465,-1.2945,-.166;-1.4592,-1.2121,-.1456;2.2218,-.0086,.173;2.7557,.1163,-1.2339;3.0477,-.1094,1.2183;-3.6612,-.0624,.0661;-2.1566,-.0825,.0133;2.4724,1.0742,-1.6824;2.361,-.667,-1.889;3.845,.0486,-1.2468;4.1258,-.1163,1.095;2.672,-.1889,2.2333;.5338,.0165,1.4522;.3768,-2.1513,.4322;.3855,-1.5023,-1.19;-1.9966,-2.1511,-.2628;-4.0146,.3849,1.0031;-4.0824,-1.0672,-.0096;-4.0766,.5455,-.7465;-1.5665,1.5968,1.2013;-1.9947,2.0043,-.4423;.0888,1.1767,-1.3321;.5147,2.1374,.0805; LimoneneNeutral Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,-1.465554,1.255919,0.160691 C,0,0.014274,1.21795,-0.239495 C,0,0.715851,-0.010818,0.37097 C,0,0.046511,-1.294457,-0.166019 C,0,-1.459158,-1.212143,-0.14564 C,0,2.221756,-0.008568,0.173012 C,0,2.755712,0.116251,-1.233925 C,0,3.047705,-0.109411,1.218283 C,0,-3.661228,-0.062372,0.066144 C,0,-2.156625,-0.082475,0.013286 H,0,2.472449,1.074225,-1.682438 H,0,2.361015,-0.667037,-1.889044 H,0,3.844998,0.048603,-1.246792 H,0,4.125836,-0.11633,1.095006 H,0,2.671984,-0.18894,2.233304 H,0,0.53384,0.016475,1.452227 H,0,0.376792,-2.151258,0.432239 H,0,0.385517,-1.502263,-1.189997 H,0,-1.996648,-2.151068,-0.262783 H,0,-4.014629,0.384877,1.003143 H,0,-4.082392,-1.067188,-0.009616 H,0,-4.076579,0.545465,-0.746472 H,0,-1.566471,1.596825,1.201327 H,0,-1.994697,2.004335,-0.442346 H,0,0.088778,1.176655,-1.332116 H,0,0.514744,2.137374,0.080519 Recover connectivity data from disk. 6-31+(d') (6D, 7F) 222 A 222 A 222 384 222 38 38 527.7780837275 26 26 26 1.00e+00 60 F 0.000000 1.533454 0.000000 2.531278 1.541022 0.000000 2.982867 2.513688 1.544054 0.000000 2.487008 2.843442 2.537860 1.508055 0.000000 3.898119 2.558805 1.518862 2.549538 3.885777 0.000000 4.589432 3.117389 2.598628 3.235783 4.551277 1.510020 0.000000 4.832405 3.617832 2.482983 3.511095 4.836126 1.336021 2.479820 0.000000 2.562775 3.904095 4.387983 3.913983 2.493178 5.884201 6.549748 6.807306 0.000000 1.513475 2.543188 2.895547 2.520885 1.337112 4.381917 5.072089 5.342078 1.505665 0.000000 4.351782 2.854009 2.911948 3.714210 4.800704 2.162864 1.095042 3.185294 6.478533 5.063769 0.000000 4.747821 3.432402 2.871385 2.952863 4.234421 2.169113 1.094763 3.230785 6.360487 4.936562 1.757014 0.000000 5.624996 4.129947 3.523102 4.171377 5.562022 2.157319 1.091460 2.595619 7.620994 6.133878 1.767931 1.768286 0.000000 5.832637 4.523952 3.487601 4.429341 5.825132 2.118303 2.712057 1.085178 7.854924 6.374997 3.444605 3.510331 2.364337 0.000000 4.847944 3.893263 2.706746 3.724517 4.875721 2.116611 3.481642 1.085246 6.694937 5.315570 4.119276 4.161614 3.680144 1.847885 0.000000 2.683629 2.139022 1.096809 2.138867 2.834559 2.118036 3.487418 2.527864 4.418828 3.052695 3.834471 3.869089 4.271944 3.612157 2.285593 0.000000 3.882890 3.454592 2.167994 1.095950 2.141633 2.839403 3.684693 3.452648 4.561039 3.297512 4.389462 3.395351 4.437002 4.316888 3.516025 2.400855 0.000000 3.585860 2.905311 2.184067 1.098471 2.139551 2.731427 2.870425 3.850597 4.475190 3.150583 3.352025 2.255851 3.791625 4.596959 4.321081 3.051215 1.747261 0.000000 3.474040 3.923599 3.512828 2.217576 1.088209 4.751332 5.354323 5.639806 2.691035 2.093056 5.691288 4.882243 6.319150 6.593069 5.645930 3.747382 2.473110 2.637306 0.000000 2.822450 4.297699 4.788910 4.547522 3.224997 6.303683 7.135415 7.082878 1.096764 2.156482 7.054766 7.079555 8.182238 8.156397 6.823002 4.585408 5.103184 5.266160 3.479344 0.000000 3.503380 4.696528 4.927870 4.138110 2.630755 6.395022 7.046923 7.298175 1.092142 2.163045 7.095768 6.723828 8.100562 8.336626 7.171025 4.961946 4.610289 4.641638 2.364153 1.771656 0.000000 2.853969 4.176642 4.952324 4.552154 3.209529 6.389165 6.863092 7.419201 1.096507 2.158185 6.636670 6.649680 7.952897 8.432593 7.413604 5.135180 5.337995 4.929524 3.439674 1.758061 1.773031 0.000000 1.099693 2.172158 2.912559 3.582019 3.117072 4.240918 5.177240 4.919568 2.903374 2.140040 4.990199 5.486402 6.137937 5.945466 4.713643 2.640410 4.291374 4.374132 4.046650 2.738900 3.859172 3.346628 0.000000 1.097166 2.166914 3.474103 3.889076 3.274228 4.712634 5.172798 5.714143 2.703177 2.142101 4.728459 5.310498 6.210802 6.657447 5.809257 3.732893 4.863930 4.303560 4.159281 2.965166 3.738981 2.560279 1.746741 0.000000 2.156549 1.095936 2.168828 2.732757 3.083859 2.867012 2.871696 4.112633 4.189614 2.904712 2.411453 2.978662 3.922878 4.884728 4.609775 3.049043 3.777685 2.699047 4.070162 4.787306 4.917570 4.253420 3.055278 2.411973 0.000000 2.169094 1.094632 2.177047 3.472389 3.894445 2.743631 3.291601 3.571896 4.719940 3.473969 2.840935 3.892636 4.149134 4.375883 3.834045 2.525898 4.305241 3.857184 4.981534 4.943450 5.604552 4.929334 2.424842 2.566784 1.760672 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 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:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:1.4656,-1.2559,.1607;-.0143,-1.218,-.2395;-.7159,.0108,.371;-.0465,1.2945,-.166;1.4592,1.2121,-.1456;-2.2218,.0086,.173;-2.7557,-.1163,-1.2339;-3.0477,.1094,1.2183;3.6612,.0624,.0661;2.1566,.0825,.0133;-2.4724,-1.0742,-1.6824;-2.361,.667,-1.889;-3.845,-.0486,-1.2468;-4.1258,.1163,1.095;-2.672,.1889,2.2333;-.5338,-.0165,1.4522;-.3768,2.1513,.4322;-.3855,1.5023,-1.19;1.9966,2.1511,-.2628;4.0146,-.3849,1.0031;4.0824,1.0672,-.0096;4.0766,-.5455,-.7465;1.5665,-1.5968,1.2013;1.9947,-2.0043,-.4423;-.0888,-1.1767,-1.3321;-.5147,-2.1374,.0805; 3.0601814 0.7108289 0.6733293 14 -387.974572403 0.6041836280e-01 0.3503274518e+00 0.6041836280e-01 -0.1656338259e+00 -0.9878432066e+00 -0.1656338259e+00 0.1212915569e+01 -0.1319110858e+01 -0.38929368326180e+03 Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 950000000 NMat= 812 IRICut= 1015 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 812 NMatS0= 0 NMatT0= 406 NMatD0= 812 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 95.15% of shell-pairs survive, threshold= 0.20 IRatSp=95. MP4(R+Q)= 0.28346262D-01 E3= -0.79451913D-01 EUMP3= -0.38937313518D+03 E4(DQ)= -0.54751191D-02 UMP4(DQ)= -0.38937861029D+03 E4(SDQ)= -0.17543824D-01 UMP4(SDQ)= -0.38939067900D+03 DE(Corr)= -1.3698819 E(Corr)= -389.34445430 NORM(A)= 0.12339493D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4078678 E(CORR)= -389.38244023 Delta=-3.80D-02 NORM(A)= 0.12528072D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4146312 E(CORR)= -389.38920363 Delta=-6.76D-03 NORM(A)= 0.12560465D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4174803 E(CORR)= -389.39205268 Delta=-2.85D-03 NORM(A)= 0.12569486D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4177932 E(CORR)= -389.39236564 Delta=-3.13D-04 NORM(A)= 0.12571728D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178332 E(CORR)= -389.39240562 Delta=-4.00D-05 NORM(A)= 0.12571756D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178323 E(CORR)= -389.39240466 Delta= 9.63D-07 NORM(A)= 0.12571815D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178292 E(CORR)= -389.39240158 Delta= 3.08D-06 NORM(A)= 0.12571846D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178302 E(CORR)= -389.39240258 Delta=-1.00D-06 NORM(A)= 0.12571858D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178308 E(CORR)= -389.39240322 Delta=-6.38D-07 NORM(A)= 0.12571867D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178313 E(CORR)= -389.39240366 Delta=-4.42D-07 NORM(A)= 0.12571871D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178315 E(CORR)= -389.39240389 Delta=-2.30D-07 NORM(A)= 0.12571873D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFJK 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0 NumPrc= 1. DE(Corr)= -1.4178316 E(CORR)= -389.39240396 Delta=-7.52D-08 NORM(A)= 0.12571874D+01 Wavefunction amplitudes converged. E(Corr)= -389.39240396 Largest amplitude= 3.99D-02 T4(AAA)= -0.15230309D-02 T4(AAB)= -0.25714769D-01 T5(AAA)= 0.60976537D-04 T5(AAB)= 0.81048808D-03 Time for triples= 8014.82 seconds. T4(CCSD)= -0.54475599D-01 T5(CCSD)= 0.17429292D-02 CCSD(T)= -0.38944513663D+03 PT11686.800S 2024-11-14T12:02:05.000 -11.24207 -11.23476 -11.23312 -11.22794 -11.22617 -11.22443 -11.22344 -11.22207 -11.22194 -11.21718 -1.13593 -1.08446 -1.01617 -1.00299 -0.93408 -0.92102 -0.84798 -0.81536 -0.72198 -0.69453 -0.64498 -0.61812 -0.60449 -0.59722 -0.59076 -0.56779 -0.56297 -0.55501 -0.53633 -0.51751 -0.51266 -0.50892 -0.49372 -0.45926 -0.45268 -0.43401 -0.34542 -0.32997 0.07041 0.07791 0.08500 0.08900 0.09513 0.09967 0.10457 0.10665 0.11984 0.12102 0.12537 0.13328 0.13380 0.15159 0.16019 0.16221 0.16380 0.17230 0.18421 0.18802 0.19379 0.20202 0.21666 0.22015 0.22342 0.23248 0.23819 0.24044 0.25679 0.25996 0.26744 0.27344 0.28488 0.28677 0.29929 0.30503 0.30562 0.31551 0.32049 0.32695 0.33532 0.35207 0.37118 0.38247 0.38911 0.39345 0.40637 0.41280 0.41869 0.42627 0.44183 0.44654 0.45190 0.46267 0.47039 0.48273 0.48528 0.50338 0.51974 0.52297 0.53618 0.53993 0.57278 0.58214 0.61192 0.62164 0.64311 0.70162 0.85195 0.85763 0.87228 0.87520 0.88228 0.89577 0.90330 0.92782 0.93312 0.94204 0.96030 0.96809 0.97158 0.99405 0.99905 1.00814 1.01866 1.02883 1.04024 1.05824 1.06093 1.08179 1.09582 1.11008 1.15947 1.16988 1.18654 1.18860 1.20219 1.20346 1.20596 1.21891 1.22572 1.23939 1.24396 1.26394 1.28271 1.30378 1.32056 1.33413 1.34930 1.37195 1.38032 1.38638 1.40374 1.41738 1.43015 1.43882 1.44130 1.45305 1.46241 1.49581 1.53128 1.53308 1.58474 1.60480 1.65922 1.69952 1.73226 1.77772 1.82468 1.84708 1.89328 1.90354 1.91521 1.94905 1.97248 1.99756 2.00575 2.01691 2.05167 2.06394 2.06860 2.11327 2.13783 2.14128 2.19072 2.19630 2.24990 2.25730 2.29037 2.34012 2.34786 2.35127 2.38043 2.39196 2.39449 2.45143 2.47713 2.48145 2.48869 2.51737 2.52716 2.54062 2.57125 2.58397 2.61317 2.63818 2.69366 2.73199 2.77017 2.79189 2.88820 2.93882 2.99905 3.14445 3.67332 3.70177 3.72925 3.79152 3.84408 3.87472 3.98617 4.00434 4.13356 4.31175 1-A. 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 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.591228 -0.460873 -0.408829 -0.521905 -0.372754 0.708252 -0.789223 -0.729761 -0.671178 0.455165 0.218631 0.209723 0.214284 0.208453 0.206810 0.207770 0.218915 0.208921 0.209044 0.205422 0.208515 0.208524 0.218587 0.209488 0.215888 0.213360 -0.00000 0.3539 -0.2835 -0.3312 0.5615 -64.5448 -65.1035 -64.7396 -0.5347 1.1825 -0.0474 0.2512 -0.3075 0.0564 -0.5347 1.1825 -0.0474 -0.9395 1.5458 2.6587 8.0695 -0.6467 -2.5982 -2.6171 -1.5456 -3.0163 -0.8349 -1955.6278 -390.3585 -278.1434 -0.6066 4.8249 9.1594 0.2102 -1.6090 0.0084 -411.6181 -383.5647 -115.2104 2.0384 4.2400 -8.0487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRA1197 EWHITBU 2024-11-14T00:00:00.000 0 LimoneneNeutral 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-387.9745724 MP2=-389.2936833 MP3=-389.3731352 MP4D=-389.4069566 MP4DQ=-389.3786103 MP4SDQ=-389.390679 CCSD=-389.392404 CCSD(T)=-389.4451366 RMSD=4.676e-09 PG=C01 [X(C10H16)] 0 -1.465554 1.255919 0.160691 0 0.014274 1.21795 -0.239495 0 0.715851 -0.010818 0.37097 0 0.046511 -1.294457 -0.166019 0 -1.459158 -1.212143 -0.14564 0 2.221756 -0.008568 0.173012 0 2.755712 0.116251 -1.233925 0 3.047705 -0.109411 1.218283 0 -3.661228 -0.062372 0.066144 0 -2.156625 -0.082475 0.013286 0 2.472449 1.074225 -1.682438 0 2.361015 -0.667037 -1.889044 0 3.844998 0.048603 -1.246792 0 4.125836 -0.11633 1.095006 0 2.671984 -0.18894 2.233304 0 0.53384 0.016475 1.452227 0 0.376792 -2.151258 0.432239 0 0.385517 -1.502263 -1.189997 0 -1.996648 -2.151068 -0.262783 0 -4.014629 0.384877 1.003143 0 -4.082392 -1.067188 -0.009616 0 -4.076579 0.545465 -0.746472 0 -1.566471 1.596825 1.201327 0 -1.994697 2.004335 -0.442346 0 0.088778 1.176655 -1.332116 0 0.514744 2.137374 0.080519 Gaussian 16 72 C1[X(C10H16)] RMP4SDQ-FC CBSB4 SP #NGeom=AllCheck Guess=TCheck SCRF=Check MP4SDQ/CBSB4 0 0 0 0 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:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.4656,1.2559,.1607;.0143,1.218,-.2395;.7159,-.0108,.371;.0465,-1.2945,-.166;-1.4592,-1.2121,-.1456;2.2218,-.0086,.173;2.7557,.1163,-1.2339;3.0477,-.1094,1.2183;-3.6612,-.0624,.0661;-2.1566,-.0825,.0133;2.4724,1.0742,-1.6824;2.361,-.667,-1.889;3.845,.0486,-1.2468;4.1258,-.1163,1.095;2.672,-.1889,2.2333;.5338,.0165,1.4522;.3768,-2.1513,.4322;.3855,-1.5023,-1.19;-1.9966,-2.1511,-.2628;-4.0146,.3849,1.0031;-4.0824,-1.0672,-.0096;-4.0766,.5455,-.7465;-1.5665,1.5968,1.2013;-1.9947,2.0043,-.4423;.0888,1.1767,-1.3321;.5147,2.1374,.0805; LimoneneNeutral Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,-1.465554,1.255919,0.160691 C,0,0.014274,1.21795,-0.239495 C,0,0.715851,-0.010818,0.37097 C,0,0.046511,-1.294457,-0.166019 C,0,-1.459158,-1.212143,-0.14564 C,0,2.221756,-0.008568,0.173012 C,0,2.755712,0.116251,-1.233925 C,0,3.047705,-0.109411,1.218283 C,0,-3.661228,-0.062372,0.066144 C,0,-2.156625,-0.082475,0.013286 H,0,2.472449,1.074225,-1.682438 H,0,2.361015,-0.667037,-1.889044 H,0,3.844998,0.048603,-1.246792 H,0,4.125836,-0.11633,1.095006 H,0,2.671984,-0.18894,2.233304 H,0,0.53384,0.016475,1.452227 H,0,0.376792,-2.151258,0.432239 H,0,0.385517,-1.502263,-1.189997 H,0,-1.996648,-2.151068,-0.262783 H,0,-4.014629,0.384877,1.003143 H,0,-4.082392,-1.067188,-0.009616 H,0,-4.076579,0.545465,-0.746472 H,0,-1.566471,1.596825,1.201327 H,0,-1.994697,2.004335,-0.442346 H,0,0.088778,1.176655,-1.332116 H,0,0.514744,2.137374,0.080519 Recover connectivity data from disk. CBSB4 (6D, 7F) 270 A 270 A 270 432 270 38 38 527.7780837275 26 26 26 1.00e+00 60 F 0.000000 1.533454 0.000000 2.531278 1.541022 0.000000 2.982867 2.513688 1.544054 0.000000 2.487008 2.843442 2.537860 1.508055 0.000000 3.898119 2.558805 1.518862 2.549538 3.885777 0.000000 4.589432 3.117389 2.598628 3.235783 4.551277 1.510020 0.000000 4.832405 3.617832 2.482983 3.511095 4.836126 1.336021 2.479820 0.000000 2.562775 3.904095 4.387983 3.913983 2.493178 5.884201 6.549748 6.807306 0.000000 1.513475 2.543188 2.895547 2.520885 1.337112 4.381917 5.072089 5.342078 1.505665 0.000000 4.351782 2.854009 2.911948 3.714210 4.800704 2.162864 1.095042 3.185294 6.478533 5.063769 0.000000 4.747821 3.432402 2.871385 2.952863 4.234421 2.169113 1.094763 3.230785 6.360487 4.936562 1.757014 0.000000 5.624996 4.129947 3.523102 4.171377 5.562022 2.157319 1.091460 2.595619 7.620994 6.133878 1.767931 1.768286 0.000000 5.832637 4.523952 3.487601 4.429341 5.825132 2.118303 2.712057 1.085178 7.854924 6.374997 3.444605 3.510331 2.364337 0.000000 4.847944 3.893263 2.706746 3.724517 4.875721 2.116611 3.481642 1.085246 6.694937 5.315570 4.119276 4.161614 3.680144 1.847885 0.000000 2.683629 2.139022 1.096809 2.138867 2.834559 2.118036 3.487418 2.527864 4.418828 3.052695 3.834471 3.869089 4.271944 3.612157 2.285593 0.000000 3.882890 3.454592 2.167994 1.095950 2.141633 2.839403 3.684693 3.452648 4.561039 3.297512 4.389462 3.395351 4.437002 4.316888 3.516025 2.400855 0.000000 3.585860 2.905311 2.184067 1.098471 2.139551 2.731427 2.870425 3.850597 4.475190 3.150583 3.352025 2.255851 3.791625 4.596959 4.321081 3.051215 1.747261 0.000000 3.474040 3.923599 3.512828 2.217576 1.088209 4.751332 5.354323 5.639806 2.691035 2.093056 5.691288 4.882243 6.319150 6.593069 5.645930 3.747382 2.473110 2.637306 0.000000 2.822450 4.297699 4.788910 4.547522 3.224997 6.303683 7.135415 7.082878 1.096764 2.156482 7.054766 7.079555 8.182238 8.156397 6.823002 4.585408 5.103184 5.266160 3.479344 0.000000 3.503380 4.696528 4.927870 4.138110 2.630755 6.395022 7.046923 7.298175 1.092142 2.163045 7.095768 6.723828 8.100562 8.336626 7.171025 4.961946 4.610289 4.641638 2.364153 1.771656 0.000000 2.853969 4.176642 4.952324 4.552154 3.209529 6.389165 6.863092 7.419201 1.096507 2.158185 6.636670 6.649680 7.952897 8.432593 7.413604 5.135180 5.337995 4.929524 3.439674 1.758061 1.773031 0.000000 1.099693 2.172158 2.912559 3.582019 3.117072 4.240918 5.177240 4.919568 2.903374 2.140040 4.990199 5.486402 6.137937 5.945466 4.713643 2.640410 4.291374 4.374132 4.046650 2.738900 3.859172 3.346628 0.000000 1.097166 2.166914 3.474103 3.889076 3.274228 4.712634 5.172798 5.714143 2.703177 2.142101 4.728459 5.310498 6.210802 6.657447 5.809257 3.732893 4.863930 4.303560 4.159281 2.965166 3.738981 2.560279 1.746741 0.000000 2.156549 1.095936 2.168828 2.732757 3.083859 2.867012 2.871696 4.112633 4.189614 2.904712 2.411453 2.978662 3.922878 4.884728 4.609775 3.049043 3.777685 2.699047 4.070162 4.787306 4.917570 4.253420 3.055278 2.411973 0.000000 2.169094 1.094632 2.177047 3.472389 3.894445 2.743631 3.291601 3.571896 4.719940 3.473969 2.840935 3.892636 4.149134 4.375883 3.834045 2.525898 4.305241 3.857184 4.981534 4.943450 5.604552 4.929334 2.424842 2.566784 1.760672 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 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:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:1.4656,-1.2559,.1607;-.0143,-1.218,-.2395;-.7159,.0108,.371;-.0465,1.2945,-.166;1.4592,1.2121,-.1456;-2.2218,.0086,.173;-2.7557,-.1163,-1.2339;-3.0477,.1094,1.2183;3.6612,.0624,.0661;2.1566,.0825,.0133;-2.4724,-1.0742,-1.6824;-2.361,.667,-1.889;-3.845,-.0486,-1.2468;-4.1258,.1163,1.095;-2.672,.1889,2.2333;-.5338,-.0165,1.4522;-.3768,2.1513,.4322;-.3855,1.5023,-1.19;1.9966,2.1511,-.2628;4.0146,-.3849,1.0031;4.0824,1.0672,-.0096;4.0766,-.5455,-.7465;1.5665,-1.5968,1.2013;1.9947,-2.0043,-.4423;-.0888,-1.1767,-1.3321;-.5147,-2.1374,.0805; 3.0601814 0.7108289 0.6733293 12 -387.996300791 0.6245868230e-01 0.3725560705e+00 0.6245868230e-01 -0.1718708611e+00 -0.1079232996e+01 -0.1718708611e+00 0.1223712971e+01 -0.1422974718e+01 -0.38941927550868e+03 PT711S 2024-11-14T12:13:58.000 -11.24221 -11.23467 -11.23252 -11.22778 -11.22588 -11.22412 -11.22373 -11.22240 -11.22122 -11.21621 -1.13561 -1.08419 -1.01595 -1.00272 -0.93401 -0.92090 -0.84778 -0.81503 -0.72126 -0.69374 -0.64404 -0.61729 -0.60344 -0.59646 -0.58956 -0.56677 -0.56191 -0.55393 -0.53525 -0.51613 -0.51167 -0.50785 -0.49281 -0.45811 -0.45188 -0.43329 -0.34519 -0.32951 0.06990 0.07735 0.08444 0.08851 0.09466 0.09925 0.10400 0.10595 0.11943 0.12048 0.12471 0.13256 0.13301 0.15072 0.15944 0.16118 0.16299 0.17153 0.18343 0.18736 0.19282 0.20121 0.21568 0.21953 0.22263 0.23161 0.23733 0.23974 0.25607 0.25869 0.26632 0.27231 0.28409 0.28623 0.29860 0.30421 0.30492 0.31485 0.31984 0.32612 0.33500 0.35143 0.37045 0.38143 0.38830 0.39275 0.40560 0.41149 0.41795 0.42501 0.44054 0.44581 0.45034 0.46143 0.46816 0.48113 0.48357 0.50131 0.51819 0.52125 0.53389 0.53859 0.57074 0.57936 0.61054 0.61861 0.64135 0.69677 0.83990 0.84592 0.85288 0.85949 0.87371 0.88114 0.89166 0.91237 0.91945 0.93149 0.94133 0.94901 0.95689 0.97151 0.97789 0.98122 0.98934 1.00415 1.01621 1.01849 1.03377 1.05107 1.06718 1.07865 1.10514 1.11340 1.12038 1.12698 1.13602 1.14153 1.15132 1.15403 1.15849 1.17162 1.17807 1.20681 1.21514 1.22123 1.25200 1.26572 1.28538 1.29300 1.30560 1.31829 1.32058 1.33420 1.34870 1.35176 1.36681 1.38285 1.39663 1.41955 1.43454 1.45177 1.47116 1.47539 1.50966 1.57529 1.60337 1.62015 1.66933 1.67868 1.69357 1.72316 1.73235 1.73544 1.75273 1.76127 1.78601 1.81597 1.84339 1.85152 1.86756 1.89607 1.91151 1.92078 1.95040 1.96697 1.98318 1.98544 2.00884 2.02122 2.02577 2.03418 2.05422 2.06960 2.08392 2.08989 2.09644 2.09852 2.11760 2.13940 2.15565 2.16362 2.16929 2.18192 2.18925 2.21455 2.22082 2.22910 2.24437 2.26596 2.27533 2.29320 2.31007 2.32157 2.34191 2.36027 2.37237 2.40489 2.40862 2.42040 2.42937 2.45910 2.46771 2.48393 2.49201 2.49358 2.53747 2.56673 2.58281 2.59143 2.60488 2.62503 2.63388 2.67648 2.69087 2.71375 2.72103 2.74517 2.75952 2.78193 2.79784 2.82914 2.84574 2.88189 2.93293 2.95441 2.96157 3.01072 3.04099 3.04740 3.05620 3.07448 3.09279 3.12303 3.13789 3.16116 3.18695 3.19912 3.22844 3.30182 3.41382 3.43818 3.74736 3.79129 3.82206 3.89451 3.98835 4.00745 4.15187 4.18974 4.32651 4.53198 1-A. 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 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H 0.191725 -0.383287 0.100651 -0.287297 -0.170141 0.007568 -0.300386 -0.163543 -0.224882 -0.239900 0.088304 0.079866 0.101808 0.104665 0.099878 0.083618 0.092849 0.076792 0.107023 0.090995 0.100658 0.091838 0.091402 0.085554 0.085509 0.088735 -0.00000 0.3804 -0.2985 -0.3572 0.6012 -64.3977 -64.9847 -64.6715 -0.5551 1.2866 -0.0521 0.2869 -0.3001 0.0131 -0.5551 1.2866 -0.0521 0.2893 1.4233 2.4245 7.9611 -0.7106 -2.8561 -2.6295 -1.5527 -3.0001 -0.8309 -1951.1709 -389.8548 -278.1057 -0.4964 6.0821 8.8736 0.2041 -0.8350 -0.0124 -411.1809 -383.2684 -115.2181 2.0133 4.1334 -7.9309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRA1197 EWHITBU 2024-11-14T00:00:00.000 0 LimoneneNeutral 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-387.9963008 MP2=-389.4192755 MP3=-389.5084103 MP4D=-389.5439269 MP4DQ=-389.5110804 MP4SDQ=-389.5214062 RMSD=2.653e-09 PG=C01 [X(C10H16)] 0 -1.465554 1.255919 0.160691 0 0.014274 1.21795 -0.239495 0 0.715851 -0.010818 0.37097 0 0.046511 -1.294457 -0.166019 0 -1.459158 -1.212143 -0.14564 0 2.221756 -0.008568 0.173012 0 2.755712 0.116251 -1.233925 0 3.047705 -0.109411 1.218283 0 -3.661228 -0.062372 0.066144 0 -2.156625 -0.082475 0.013286 0 2.472449 1.074225 -1.682438 0 2.361015 -0.667037 -1.889044 0 3.844998 0.048603 -1.246792 0 4.125836 -0.11633 1.095006 0 2.671984 -0.18894 2.233304 0 0.53384 0.016475 1.452227 0 0.376792 -2.151258 0.432239 0 0.385517 -1.502263 -1.189997 0 -1.996648 -2.151068 -0.262783 0 -4.014629 0.384877 1.003143 0 -4.082392 -1.067188 -0.009616 0 -4.076579 0.545465 -0.746472 0 -1.566471 1.596825 1.201327 0 -1.994697 2.004335 -0.442346 0 0.088778 1.176655 -1.332116 0 0.514744 2.137374 0.080519 72 C1[X(C10H16)] RMP2-FC CBS-QB3 CBSB3 CBS-QB3 SP #N Geom=AllCheck Guess=TCheck SCRF=Check MP2/CBSB3 CBSExtrap=(NMin=10,MinPop) Mixed 0 0 0 0 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:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.4656,1.2559,.1607;.0143,1.218,-.2395;.7159,-.0108,.371;.0465,-1.2945,-.166;-1.4592,-1.2121,-.1456;2.2218,-.0086,.173;2.7557,.1163,-1.2339;3.0477,-.1094,1.2183;-3.6612,-.0624,.0661;-2.1566,-.0825,.0133;2.4724,1.0742,-1.6824;2.361,-.667,-1.889;3.845,.0486,-1.2468;4.1258,-.1163,1.095;2.672,-.1889,2.2333;.5338,.0165,1.4522;.3768,-2.1513,.4322;.3855,-1.5023,-1.19;-1.9966,-2.1511,-.2628;-4.0146,.3849,1.0031;-4.0824,-1.0672,-.0096;-4.0766,.5455,-.7465;-1.5665,1.5968,1.2013;-1.9947,2.0043,-.4423;.0888,1.1767,-1.3321;.5147,2.1374,.0805; LimoneneNeutral Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,-1.465554,1.255919,0.160691 C,0,0.014274,1.21795,-0.239495 C,0,0.715851,-0.010818,0.37097 C,0,0.046511,-1.294457,-0.166019 C,0,-1.459158,-1.212143,-0.14564 C,0,2.221756,-0.008568,0.173012 C,0,2.755712,0.116251,-1.233925 C,0,3.047705,-0.109411,1.218283 C,0,-3.661228,-0.062372,0.066144 C,0,-2.156625,-0.082475,0.013286 H,0,2.472449,1.074225,-1.682438 H,0,2.361015,-0.667037,-1.889044 H,0,3.844998,0.048603,-1.246792 H,0,4.125836,-0.11633,1.095006 H,0,2.671984,-0.18894,2.233304 H,0,0.53384,0.016475,1.452227 H,0,0.376792,-2.151258,0.432239 H,0,0.385517,-1.502263,-1.189997 H,0,-1.996648,-2.151068,-0.262783 H,0,-4.014629,0.384877,1.003143 H,0,-4.082392,-1.067188,-0.009616 H,0,-4.076579,0.545465,-0.746472 H,0,-1.566471,1.596825,1.201327 H,0,-1.994697,2.004335,-0.442346 H,0,0.088778,1.176655,-1.332116 H,0,0.514744,2.137374,0.080519 Recover connectivity data from disk. CBSB3 (5D, 7F) 550 A 500 A 500 712 550 38 38 527.7780837275 26 26 26 1.00e+00 60 F 0.000000 1.533454 0.000000 2.531278 1.541022 0.000000 2.982867 2.513688 1.544054 0.000000 2.487008 2.843442 2.537860 1.508055 0.000000 3.898119 2.558805 1.518862 2.549538 3.885777 0.000000 4.589432 3.117389 2.598628 3.235783 4.551277 1.510020 0.000000 4.832405 3.617832 2.482983 3.511095 4.836126 1.336021 2.479820 0.000000 2.562775 3.904095 4.387983 3.913983 2.493178 5.884201 6.549748 6.807306 0.000000 1.513475 2.543188 2.895547 2.520885 1.337112 4.381917 5.072089 5.342078 1.505665 0.000000 4.351782 2.854009 2.911948 3.714210 4.800704 2.162864 1.095042 3.185294 6.478533 5.063769 0.000000 4.747821 3.432402 2.871385 2.952863 4.234421 2.169113 1.094763 3.230785 6.360487 4.936562 1.757014 0.000000 5.624996 4.129947 3.523102 4.171377 5.562022 2.157319 1.091460 2.595619 7.620994 6.133878 1.767931 1.768286 0.000000 5.832637 4.523952 3.487601 4.429341 5.825132 2.118303 2.712057 1.085178 7.854924 6.374997 3.444605 3.510331 2.364337 0.000000 4.847944 3.893263 2.706746 3.724517 4.875721 2.116611 3.481642 1.085246 6.694937 5.315570 4.119276 4.161614 3.680144 1.847885 0.000000 2.683629 2.139022 1.096809 2.138867 2.834559 2.118036 3.487418 2.527864 4.418828 3.052695 3.834471 3.869089 4.271944 3.612157 2.285593 0.000000 3.882890 3.454592 2.167994 1.095950 2.141633 2.839403 3.684693 3.452648 4.561039 3.297512 4.389462 3.395351 4.437002 4.316888 3.516025 2.400855 0.000000 3.585860 2.905311 2.184067 1.098471 2.139551 2.731427 2.870425 3.850597 4.475190 3.150583 3.352025 2.255851 3.791625 4.596959 4.321081 3.051215 1.747261 0.000000 3.474040 3.923599 3.512828 2.217576 1.088209 4.751332 5.354323 5.639806 2.691035 2.093056 5.691288 4.882243 6.319150 6.593069 5.645930 3.747382 2.473110 2.637306 0.000000 2.822450 4.297699 4.788910 4.547522 3.224997 6.303683 7.135415 7.082878 1.096764 2.156482 7.054766 7.079555 8.182238 8.156397 6.823002 4.585408 5.103184 5.266160 3.479344 0.000000 3.503380 4.696528 4.927870 4.138110 2.630755 6.395022 7.046923 7.298175 1.092142 2.163045 7.095768 6.723828 8.100562 8.336626 7.171025 4.961946 4.610289 4.641638 2.364153 1.771656 0.000000 2.853969 4.176642 4.952324 4.552154 3.209529 6.389165 6.863092 7.419201 1.096507 2.158185 6.636670 6.649680 7.952897 8.432593 7.413604 5.135180 5.337995 4.929524 3.439674 1.758061 1.773031 0.000000 1.099693 2.172158 2.912559 3.582019 3.117072 4.240918 5.177240 4.919568 2.903374 2.140040 4.990199 5.486402 6.137937 5.945466 4.713643 2.640410 4.291374 4.374132 4.046650 2.738900 3.859172 3.346628 0.000000 1.097166 2.166914 3.474103 3.889076 3.274228 4.712634 5.172798 5.714143 2.703177 2.142101 4.728459 5.310498 6.210802 6.657447 5.809257 3.732893 4.863930 4.303560 4.159281 2.965166 3.738981 2.560279 1.746741 0.000000 2.156549 1.095936 2.168828 2.732757 3.083859 2.867012 2.871696 4.112633 4.189614 2.904712 2.411453 2.978662 3.922878 4.884728 4.609775 3.049043 3.777685 2.699047 4.070162 4.787306 4.917570 4.253420 3.055278 2.411973 0.000000 2.169094 1.094632 2.177047 3.472389 3.894445 2.743631 3.291601 3.571896 4.719940 3.473969 2.840935 3.892636 4.149134 4.375883 3.834045 2.525898 4.305241 3.857184 4.981534 4.943450 5.604552 4.929334 2.424842 2.566784 1.760672 0.000000 C10H16 C1 1 C1 1 C1 1 0 0 0 0 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:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:1.4656,-1.2559,.1607;-.0143,-1.218,-.2395;-.7159,.0108,.371;-.0465,1.2945,-.166;1.4592,1.2121,-.1456;-2.2218,.0086,.173;-2.7557,-.1163,-1.2339;-3.0477,.1094,1.2183;3.6612,.0624,.0661;2.1566,.0825,.0133;-2.4724,-1.0742,-1.6824;-2.361,.667,-1.889;-3.845,-.0486,-1.2468;-4.1258,.1163,1.095;-2.672,.1889,2.2333;-.5338,-.0165,1.4522;-.3768,2.1513,.4322;-.3855,1.5023,-1.19;1.9966,2.1511,-.2628;4.0146,-.3849,1.0031;4.0824,1.0672,-.0096;4.0766,-.5455,-.7465;1.5665,-1.5968,1.2013;1.9947,-2.0043,-.4423;-.0888,-1.1767,-1.3321;-.5147,-2.1374,.0805; 3.0601814 0.7108289 0.6733293 12 -388.092119888 0.6802935406e-01 0.4056615130e+00 0.6802935406e-01 -0.1946447432e+00 -0.1265361355e+01 -0.1946447432e+00 0.1241660268e+01 -0.1654650841e+01 -0.38974677072843e+03 GINC-GRA1197 EWHITBU 2024-11-14T00:00:00.000 0 #cbs-qb3=sp LimoneneNeutral 0 1 Version=ES64L-G16RevC.01 State=1-A HF/CbsB3=-388.0921199 E2(CBS)/CbsB3=-1.8095283 CBS-Int/CbsB3=0.0552475 OIii/CbsB3=14.1209201 MP2/CbsB4=-389.4192755 MP4(SDQ)/CbsB4=-389.5214062 MP4(SDQ)/6-31+G(d')=-389.390679 QCISD(T)/6-31+G(d')=-389.4451366 CBSQB3=-390.0847491 PG=C01 [X(C10H16)] 0 -1.465554 1.255919 0.160691 0 0.014274 1.21795 -0.239495 0 0.715851 -0.010818 0.37097 0 0.046511 -1.294457 -0.166019 0 -1.459158 -1.212143 -0.14564 0 2.221756 -0.008568 0.173012 0 2.755712 0.116251 -1.233925 0 3.047705 -0.109411 1.218283 0 -3.661228 -0.062372 0.066144 0 -2.156625 -0.082475 0.013286 0 2.472449 1.074225 -1.682438 0 2.361015 -0.667037 -1.889044 0 3.844998 0.048603 -1.246792 0 4.125836 -0.11633 1.095006 0 2.671984 -0.18894 2.233304 0 0.53384 0.016475 1.452227 0 0.376792 -2.151258 0.432239 0 0.385517 -1.502263 -1.189997 0 -1.996648 -2.151068 -0.262783 0 -4.014629 0.384877 1.003143 0 -4.082392 -1.067188 -0.009616 0 -4.076579 0.545465 -0.746472 0 -1.566471 1.596825 1.201327 0 -1.994697 2.004335 -0.442346 0 0.088778 1.176655 -1.332116 0 0.514744 2.137374 0.080519 -11.23448 -11.22668 -11.22624 -11.22136 -11.21962 -11.21765 -11.21711 -11.21586 -11.21289 -11.20768 -1.13396 -1.08247 -1.01434 -1.00131 -0.93248 -0.91942 -0.84661 -0.81386 -0.72032 -0.69299 -0.64348 -0.61682 -0.60316 -0.59615 -0.58923 -0.56667 -0.56183 -0.55373 -0.53496 -0.51591 -0.51158 -0.50767 -0.49257 -0.45822 -0.45192 -0.43323 -0.34613 -0.33065 0.03896 0.04742 0.05174 0.05269 0.06179 0.06889 0.07061 0.07658 0.08000 0.08638 0.08958 0.09818 0.10248 0.11121 0.12120 0.12473 0.12997 0.14019 0.14644 0.15062 0.15548 0.17089 0.17420 0.18222 0.18668 0.18859 0.18956 0.19489 0.19630 0.19966 0.20322 0.20783 0.21225 0.21348 0.21775 0.22002 0.22288 0.22733 0.22806 0.23647 0.24116 0.24233 0.24993 0.25490 0.25631 0.26768 0.28014 0.28487 0.28660 0.29057 0.29445 0.30230 0.30338 0.30854 0.32117 0.32533 0.33600 0.34098 0.35346 0.36824 0.37351 0.37712 0.38615 0.39486 0.39983 0.41187 0.41782 0.42122 0.42501 0.42659 0.43072 0.44499 0.45370 0.45775 0.46619 0.47103 0.48239 0.49310 0.50145 0.51925 0.53826 0.55449 0.56556 0.57251 0.58770 0.59409 0.61078 0.63019 0.63299 0.64658 0.65040 0.65615 0.65971 0.69055 0.69899 0.71003 0.71627 0.72768 0.73446 0.73957 0.74855 0.75461 0.75479 0.76479 0.77066 0.77447 0.77818 0.78736 0.78920 0.80233 0.81004 0.81536 0.82340 0.82774 0.83832 0.84465 0.84783 0.86031 0.86280 0.86696 0.87500 0.88250 0.89524 0.90322 0.90544 0.90771 0.92041 0.92328 0.92967 0.93638 0.94951 0.96430 0.97061 0.98208 0.98901 0.99958 1.00935 1.02083 1.03259 1.05545 1.05793 1.07098 1.07497 1.07806 1.10213 1.11310 1.12518 1.14137 1.14858 1.16142 1.17420 1.18698 1.20782 1.21857 1.24104 1.24744 1.25632 1.26768 1.29272 1.29334 1.30577 1.31146 1.32195 1.33005 1.34051 1.34537 1.35504 1.36245 1.37661 1.40240 1.40282 1.41830 1.43276 1.43992 1.45201 1.45905 1.46217 1.46954 1.47499 1.48708 1.49480 1.50417 1.51971 1.53719 1.55907 1.56523 1.57066 1.58465 1.58798 1.59803 1.60621 1.61357 1.62747 1.63853 1.65240 1.66549 1.66839 1.67588 1.68925 1.69825 1.70949 1.71141 1.71778 1.72114 1.73485 1.74153 1.74716 1.75902 1.77053 1.78170 1.79285 1.80827 1.81716 1.82430 1.82623 1.84372 1.85380 1.86645 1.86901 1.87797 1.88652 1.89244 1.90750 1.92861 1.95662 1.96680 1.97480 1.98764 2.01484 2.03127 2.07187 2.10626 2.14943 2.16662 2.19882 2.23301 2.27036 2.34725 2.70224 2.73880 2.78168 2.80521 2.86204 2.89163 2.91809 2.92860 2.95231 2.96840 2.98248 2.98975 3.01484 3.02954 3.06143 3.06652 3.07292 3.10116 3.10924 3.12412 3.12948 3.14526 3.14747 3.15881 3.18583 3.18871 3.20495 3.20889 3.22368 3.22615 3.23581 3.24748 3.25763 3.26893 3.27184 3.28743 3.29605 3.31543 3.32866 3.33545 3.34141 3.36300 3.37510 3.38717 3.40708 3.41008 3.43074 3.43311 3.43783 3.45147 3.47129 3.47971 3.48258 3.49537 3.51251 3.52927 3.53992 3.54095 3.55259 3.56758 3.58343 3.60047 3.60335 3.62075 3.63261 3.63502 3.65235 3.66279 3.66908 3.67480 3.68598 3.68972 3.71392 3.73117 3.74351 3.75604 3.76022 3.77846 3.78752 3.79075 3.80782 3.82498 3.84275 3.84977 3.86642 3.87278 3.88629 3.89359 3.91158 3.92321 3.93755 3.94510 3.96051 3.99486 4.00664 4.02177 4.02279 4.05394 4.06288 4.06712 4.08090 4.09094 4.10172 4.10641 4.12549 4.13514 4.14881 4.16645 4.18226 4.18471 4.19304 4.22287 4.23770 4.25226 4.27009 4.28534 4.29688 4.30190 4.31517 4.32866 4.33068 4.34209 4.34685 4.36860 4.39465 4.40186 4.42314 4.44039 4.45498 4.45969 4.46857 4.47073 4.48396 4.50159 4.52102 4.52857 4.54714 4.55681 4.56730 4.57192 4.58481 4.60247 4.60972 4.61874 4.61918 4.62611 4.65324 4.66074 4.67019 4.67286 4.70225 4.71252 4.72942 4.74940 4.76287 4.76375 4.78055 4.80717 4.81934 4.82613 4.84175 4.85026 4.86404 4.87035 4.87806 4.90341 4.91337 4.92305 4.95932 4.97490 4.99180 5.00113 5.01284 5.02933 5.03946 5.04964 5.07288 5.10132 5.11871 5.13677 5.15771 5.18223 5.20792 5.21965 5.23586 5.28197 5.29535 5.34176 5.38571 5.40597 5.50293 5.60206 5.63560 5.69224 5.72224 5.83187 5.88028 5.91013 5.91828 5.99140 6.00202 6.03057 6.09507 6.10041 6.10461 6.12138 6.13294 6.14992 6.19311 6.20571 6.22421 6.23803 6.43723 6.47657 25.19862 25.27002 25.48167 25.53966 25.54302 25.55582 25.59290 25.61583 25.99030 26.02766 1-A. 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 23 24 25 26 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.189476 -0.465150 0.792916 -0.821257 -0.460654 0.430247 -0.452310 -0.418620 -0.179840 0.450283 0.076755 0.073636 0.086488 0.107507 0.121178 0.074581 0.058679 0.058501 0.131437 0.057998 0.096781 0.062785 0.094896 0.066266 0.071321 0.075052 -0.00000 0.3905 -0.3039 -0.3685 0.6170 -64.1980 -64.6810 -64.3155 -0.5815 1.3054 -0.0555 0.2002 -0.2829 0.0826 -0.5815 1.3054 -0.0555 0.7603 1.3138 2.2475 7.7862 -0.8490 -2.9125 -2.5637 -1.5412 -3.0232 -0.7996 -1942.1977 -386.9971 -275.4918 -0.7275 6.6402 8.8519 0.2230 -0.3800 -0.1431 -408.8698 -380.9800 -114.2318 2.0028 4.0300 -8.0166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRA1197 EWHITBU 2024-11-14T00:00:00.000 0 LimoneneNeutral 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-388.0921199 MP2=-389.7467707 E2(CBS)=-1.8095283 CBS-Int=-1.7542808 OIii=14.1209201 RMSD=2.409e-09 PG=C01 [X(C10H16)] 0 -1.465554 1.255919 0.160691 0 0.014274 1.21795 -0.239495 0 0.715851 -0.010818 0.37097 0 0.046511 -1.294457 -0.166019 0 -1.459158 -1.212143 -0.14564 0 2.221756 -0.008568 0.173012 0 2.755712 0.116251 -1.233925 0 3.047705 -0.109411 1.218283 0 -3.661228 -0.062372 0.066144 0 -2.156625 -0.082475 0.013286 0 2.472449 1.074225 -1.682438 0 2.361015 -0.667037 -1.889044 0 3.844998 0.048603 -1.246792 0 4.125836 -0.11633 1.095006 0 2.671984 -0.18894 2.233304 0 0.53384 0.016475 1.452227 0 0.376792 -2.151258 0.432239 0 0.385517 -1.502263 -1.189997 0 -1.996648 -2.151068 -0.262783 0 -4.014629 0.384877 1.003143 0 -4.082392 -1.067188 -0.009616 0 -4.076579 0.545465 -0.746472 0 -1.566471 1.596825 1.201327 0 -1.994697 2.004335 -0.442346 0 0.088778 1.176655 -1.332116 0 0.514744 2.137374 0.080519