Gaussian 16 14-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 58 58 564 (5D, 7F) CBSB3** 48 C1[X(C10H2F6)] RMN15 6-311G(2df,2p) SP #P MN15/6-311G(2df,2p) sp IOP(3/5=12) 234.09741919999993 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0F0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0848,.979,0;-.1978,-.43,0;.9955,-1.175,0;-1.2701,1.7312,0;1.1739,1.6025,0;-1.4782,-1.0118,0;2.2061,-.5603,0;-2.497,1.1651,0;2.2865,.8382,0;-2.5848,-.2269,0;-1.1605,3.048,0;.9655,-2.486,0;-1.6201,-2.319,0;3.3094,-1.2656,0;3.4865,1.3726,0;-3.7761,-.7846,0;1.2547,2.6759,0;-3.3923,1.764,0; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/fluronapthalene/sp/6F_isomer_65_tmp/Gau-75969.inp" -scrdir="/data/udgqfd/ocharapale/fluronapthalene/sp/6F_isomer_65_tmp/" nproc=32 mem = 60GB chk=6F_isomer_65.chk #P MN15/6-311G(2df,2p) sp IOP(3/5=12) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=12,6=6,7=204,11=2,25=1,30=1,74=-73/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 6F_isomer_65 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 644 A 564 A 856 644 1117.9620840737 18 1.00e+00 60 F IExCor= 7252 DFT=T Ex+Corr=MN15 ExCW=0 ScaHFX= 0.440000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 564 RedAO= T EigKep= 1.45D-06 NBF= 564 NBsUse= 562 1.00D-06 EigRej= 5.73D-07 NBFU= 562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.09741919999993 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0F0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0849,.979,0;-.1978,-.43,0;.9955,-1.175,0;-1.2701,1.7312,0;1.1739,1.6025,0;-1.4782,-1.0118,0;2.2061,-.5603,0;-2.497,1.1651,0;2.2865,.8382,0;-2.5848,-.2269,0;-1.1605,3.048,0;.9655,-2.486,0;-1.6202,-2.319,0;3.3094,-1.2656,0;3.4865,1.3726,0;-3.7761,-.7846,0;1.2547,2.6759,0;-3.3922,1.7641,0; 0.000000 1.413500 0.000000 2.409750 1.406843 0.000000 1.403754 2.412510 3.684933 0.000000 1.404711 2.452053 2.783173 2.447392 0.000000 2.430002 1.406396 2.479151 2.750871 3.724037 0.000000 2.760066 2.407471 1.357660 4.163501 2.396470 3.711892 0.000000 2.419281 2.798265 4.204008 1.351154 3.696841 2.403522 5.009583 0.000000 2.375502 2.789270 2.391503 3.666952 1.349787 4.194700 1.400805 4.794595 0.000000 2.775627 2.395595 3.703754 2.358522 4.180288 1.356684 4.802501 1.394823 4.986373 0.000000 2.331846 3.608681 4.741470 1.321334 2.745697 4.072181 4.934924 2.308928 4.094463 3.571201 0.000000 3.620729 2.362359 1.311388 4.773107 4.093803 2.853974 2.290713 5.031861 3.577041 4.208132 5.928293 0.000000 3.637882 2.364637 2.854950 4.065291 4.815084 1.314887 4.211088 3.592788 5.022917 2.303794 5.386620 2.591058 0.000000 4.069326 3.605426 2.315629 5.472895 3.575810 4.794354 1.309491 6.294640 2.339332 5.985041 6.211844 2.642552 5.040842 0.000000 3.593000 4.101689 3.563028 4.770107 2.324003 5.507660 2.318555 5.987083 1.313674 6.278512 4.939789 4.609175 6.301298 2.644198 0.000000 4.090935 3.595787 4.787578 3.550967 5.495542 2.309065 5.986397 2.331908 6.276009 1.315368 4.640056 5.037614 2.646206 7.101800 7.576239 0.000000 2.161924 3.428753 3.859574 2.695789 1.076449 4.590027 3.373141 4.044464 2.107517 4.813372 2.443726 5.170001 5.763176 4.444919 2.584449 6.106113 0.000000 3.399284 3.875292 5.281147 2.122412 4.569020 3.371774 6.061689 1.077139 5.753699 2.148462 2.574709 6.087125 4.451040 7.354661 6.889898 2.577430 4.735606 0.000000 C10H2F6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.09741919999993 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0F0F0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.0849,.979,0;-.1978,-.43,0;.9955,-1.175,0;-1.2701,1.7312,0;1.1739,1.6025,0;-1.4782,-1.0118,0;2.2061,-.5603,0;-2.497,1.1651,0;2.2865,.8382,0;-2.5848,-.2269,0;-1.1605,3.048,0;.9655,-2.486,0;-1.6202,-2.319,0;3.3094,-1.2656,0;3.4865,1.3726,0;-3.7761,-.7846,0;1.2547,2.6759,0;-3.3922,1.764,0; 0.8117423 0.4330801 0.2824093 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 643 643 643 643 643 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -980.509760513804 -980.597088529628 -0.087328015824 -980.655179561226 -0.058091031598 -980.694024250103 -0.038844688877 -980.698761516548 -0.004737266445 -980.698884840192 -0.000123323644 -980.698896798295 -0.000011958103 -980.698898436745 -0.000001638450 -980.698898671070 -0.000000234325 -980.698898694969 -0.000000023899 -980.698898700469 -0.000000005500 -980.698898700992 -0.000000000523 -980.698898701059 -0.000000000067 -980.698898701096 -0.000000000037 -980.698898701111 -0.000000000015 -980.698898701 15 9.797208270566e+02 -4.553786156146e+03 1.475404346315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052207930 LenY= 8051792550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1211.300S 2025-12-14T22:18:30.000 -24.31125 -24.30725 -24.30704 -24.30510 -24.30355 -24.30021 -10.16822 -10.16448 -10.16333 -10.16123 -10.15939 -10.15779 -10.10302 -10.09843 -10.07959 -10.07927 -1.32279 -1.31217 -1.30729 -1.30405 -1.29784 -1.29157 -0.98012 -0.92429 -0.86014 -0.83904 -0.81184 -0.74178 -0.73628 -0.70384 -0.66620 -0.66193 -0.65398 -0.62714 -0.61917 -0.61285 -0.59843 -0.58403 -0.58193 -0.57952 -0.56510 -0.56009 -0.55601 -0.54508 -0.53848 -0.52984 -0.52283 -0.50206 -0.49265 -0.47302 -0.45842 -0.45748 -0.44608 -0.43010 -0.39065 -0.34949 -0.31341 -0.27580 -0.05126 -0.02816 0.02259 0.02916 0.03923 0.05025 0.05681 0.08213 0.08314 0.09367 0.09984 0.10179 0.11586 0.11816 0.12212 0.12307 0.12823 0.13487 0.13600 0.14287 0.15341 0.15369 0.15911 0.16282 0.16664 0.18229 0.18322 0.18678 0.19027 0.19314 0.20238 0.20678 0.21139 0.22034 0.22140 0.23805 0.24210 0.24535 0.24716 0.25224 0.26053 0.26692 0.27034 0.28672 0.28821 0.29615 0.29762 0.30447 0.31485 0.31830 0.32298 0.32565 0.32929 0.33584 0.34002 0.35210 0.35245 0.35947 0.36922 0.37802 0.37848 0.38732 0.39183 0.39475 0.40625 0.40721 0.40868 0.41812 0.43235 0.43296 0.43570 0.43830 0.45117 0.45301 0.45702 0.46756 0.47042 0.47766 0.49262 0.49968 0.50000 0.50194 0.53588 0.54230 0.55077 0.55325 0.55768 0.56191 0.57000 0.57747 0.57796 0.58894 0.59009 0.59949 0.60160 0.61670 0.62325 0.62939 0.63682 0.64461 0.65246 0.66838 0.67966 0.68242 0.68871 0.70117 0.72030 0.73494 0.73536 0.75156 0.75681 0.75951 0.76101 0.78074 0.78247 0.78614 0.79260 0.81202 0.81871 0.83220 0.84952 0.85956 0.86358 0.88801 0.88871 0.89509 0.91296 0.92419 0.92463 0.94766 0.97229 0.99406 1.01626 1.01865 1.03178 1.03372 1.06791 1.06880 1.07269 1.07711 1.11055 1.12799 1.14125 1.16056 1.17898 1.18781 1.20457 1.21764 1.22009 1.22843 1.25350 1.25690 1.26760 1.30576 1.32050 1.33118 1.33240 1.35137 1.35290 1.36587 1.37107 1.37720 1.38528 1.38989 1.40009 1.40849 1.41488 1.41767 1.42167 1.43857 1.44090 1.44305 1.45973 1.46517 1.48451 1.49140 1.51488 1.52974 1.53781 1.55101 1.55564 1.57119 1.57696 1.58670 1.60258 1.60505 1.61938 1.62976 1.66337 1.67759 1.68778 1.70042 1.74084 1.76172 1.76895 1.80502 1.83308 1.84747 1.86460 1.90065 1.94825 1.95654 1.97889 2.00930 2.01089 2.04223 2.05277 2.06561 2.07726 2.09383 2.12056 2.13781 2.17653 2.20286 2.21740 2.23396 2.24623 2.24961 2.25574 2.28318 2.29244 2.30113 2.34790 2.38004 2.38849 2.41164 2.43833 2.46087 2.48058 2.50348 2.50906 2.53786 2.56801 2.57461 2.59820 2.60472 2.62855 2.62982 2.64388 2.65143 2.66613 2.66626 2.68706 2.69410 2.70063 2.70467 2.70692 2.71734 2.71908 2.72371 2.74134 2.75527 2.76670 2.76670 2.78944 2.79264 2.81028 2.81850 2.82761 2.85456 2.87342 2.87718 2.88421 2.89619 2.90267 2.91842 2.94291 2.95208 2.95698 2.97713 2.97736 2.98135 2.99270 2.99687 3.00641 3.01266 3.03432 3.03931 3.04178 3.05235 3.05384 3.06513 3.07655 3.08699 3.08976 3.11648 3.12284 3.14654 3.16133 3.16865 3.18087 3.19369 3.20050 3.21066 3.21929 3.25393 3.26181 3.27841 3.28255 3.29188 3.30347 3.31971 3.33948 3.34959 3.35850 3.38755 3.39348 3.40362 3.40626 3.41226 3.42618 3.44437 3.45302 3.46753 3.49109 3.50097 3.51774 3.51791 3.53876 3.54197 3.54421 3.55868 3.56445 3.56838 3.59768 3.59977 3.62424 3.63136 3.63808 3.65818 3.72091 3.74802 3.76408 3.77772 3.78594 3.78738 3.80229 3.85057 3.85728 3.85851 3.89299 3.90399 3.94339 3.95188 3.98239 3.99233 4.01972 4.03372 4.04760 4.08484 4.13556 4.14260 4.14818 4.18290 4.18594 4.22692 4.22982 4.24227 4.25216 4.26168 4.26921 4.28833 4.28881 4.29324 4.30834 4.34585 4.35230 4.40418 4.42740 4.44586 4.46013 4.50297 4.50415 4.55559 4.56906 4.56950 4.61845 4.65042 4.68303 4.75861 4.77153 4.82876 4.86519 4.90298 5.02413 5.06200 5.09474 5.14748 5.17214 5.25404 5.29169 5.33677 5.42779 5.60476 5.66509 5.69137 6.08238 6.10397 6.18533 6.20309 6.22979 6.23400 6.26828 6.28350 6.29026 6.33548 6.39687 6.42351 6.48933 6.49445 6.49563 6.49711 6.50059 6.50615 6.50917 6.51061 6.51606 6.52391 6.53066 6.54567 6.56836 6.58804 6.59050 6.59678 6.62322 6.62599 6.62982 6.63575 6.65734 6.67862 6.67905 6.68764 6.70017 6.70930 6.74377 6.75935 6.81052 6.82757 6.87596 6.89093 6.94261 6.95254 6.96252 7.04446 7.04953 7.05522 7.08430 7.12191 7.27401 7.31797 7.40341 7.43347 7.50907 7.54911 7.57296 7.74208 7.75129 7.78560 8.85421 8.86697 8.87933 8.88212 8.92253 8.93591 8.95392 8.96593 8.98170 8.98351 8.99898 9.02714 9.19659 9.21678 9.25653 9.26663 9.32375 9.35173 9.39071 9.41706 9.48257 9.50858 9.58186 9.61970 9.66579 9.69491 9.75842 9.77921 9.83524 9.90252 22.77630 23.07547 23.43750 23.44006 23.47035 23.58324 23.61408 23.69584 23.92595 24.05054 63.56348 63.58520 63.61379 63.62102 63.66038 63.66706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C F F F F F F H H 0.028042 0.049225 0.295049 0.074855 -0.176947 0.019676 0.278896 0.171664 -0.027070 -0.064158 -0.195456 -0.210162 -0.233868 -0.203248 -0.179900 -0.169713 0.249166 0.293948 -0.00000 -0.8513 2.0914 0.0000 2.2581 -91.2610 -90.8641 -83.9946 -2.9094 0.0000 -0.0000 -2.5544 -2.1576 4.7120 -2.9094 0.0000 -0.0000 -16.1658 -9.5394 -0.0000 5.2385 12.0528 0.0000 4.6488 -9.0676 -0.0000 0.0000 -2458.2812 -1281.4480 -78.5166 -68.9680 0.0000 28.2835 0.0000 -0.0001 0.0000 -601.9559 -392.8856 -215.1592 0.0000 -0.0000 4.3174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-AMD18 OCHARAPALE 2025-12-14T00:00:00.000 0 6F_isomer_65 opt 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-980.6988987 RMSD=3.259e-09 Dipole=-0.3349463,0.8228263,0.0000005 Quadrupole=-1.8991614,-1.6040866,3.503248,-2.1630999,0.0000031,-0.0000019 PG=C01 [X(C10H2F6)] 0 -0.084854 0.97902 0. 0 -0.197844 -0.429957 0. 0 0.995544 -1.174961 0. 0 -1.270091 1.731175 -0.000001 0 1.173915 1.60249 0. 0 -1.478233 -1.01181 0.000001 0 2.206096 -0.560302 0. 0 -2.496965 1.165138 -0.000001 0 2.28647 0.838195 0.000001 0 -2.584819 -0.226915 0. 0 -1.160497 3.047956 0. 0 0.965517 -2.486005 0. 0 -1.620154 -2.319016 -0.000001 0 3.309397 -1.265634 0. 0 3.486522 1.372625 -0.000001 0 -3.776096 -0.784636 0. 0 1.25474 2.6759 0. 0 -3.392248 1.764051 -0.000001