Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 36 478 (5D, 7F) def2TZVPP 35 CS[SG(C6H4),X(C4H8)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2947,0,-.0528;.5435,-1.1364,.5971;.5435,1.1364,.5971;.5847,0,-1.2347;1.4215,0,1.2208;1.4615,-1.1424,-.6651;.1449,-2.0037,1.1412;1.4615,1.1424,-.6651;.1449,2.0037,1.1412;2.3298,0,-.0349;1.7892,0,2.2525;1.8609,-2.0151,-1.1966;1.8609,2.0151,-1.1966;3.4262,0,-.0161;-2.1478,0,-.0401;-2.1753,0,1.0505;-2.1836,.9442,-.5836;-2.1836,-.9442,-.5836;-4.1338,0,-.0382;-4.4333,.9128,.4894;-4.4363,0,-1.0915;-4.4333,-.9128,.4894; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_760_A-TS-cubene-fo_tight_redo_2_stableSP/Gau-78019.inp" -scrdir="/fast/scratch/foo/job_760_A-TS-cubene-fo_tight_redo_2_stableSP/" nproc=64 mem=480GB #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,75=-5,116=2/1,2,3 4/13=-1/1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) 0.10000e-02 0.10000e-05 F 326 214 A' A" 284 194 A' A" 714 540 511.5945227925 16 1.89e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 44212 LenC2= 15820 LenP2D= 34075. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 478 RedAO= T EigKep= 1.08D-06 NBF= 284 194 NBsUse= 478 1.00D-06 EigRej= -1.00D+00 NBFU= 284 194 Grimme-D2 -0.0132472850 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:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2947,0,-.0528;.5435,-1.1364,.5971;.5435,1.1364,.5971;.5847,0,-1.2347;1.4215,0,1.2207;1.4615,-1.1424,-.6651;.1449,-2.0037,1.1412;1.4615,1.1424,-.6651;.1449,2.0037,1.1412;2.3298,0,-.0349;1.7892,0,2.2525;1.8609,-2.0151,-1.1966;1.8609,2.0151,-1.1966;3.4262,0,-.0161;-2.1478,0,-.0401;-2.1753,0,1.0505;-2.1836,.9441,-.5836;-2.1836,-.9441,-.5836;-4.1338,0,-.0382;-4.4333,.9128,.4894;-4.4363,0,-1.0915;-4.4333,-.9128,.4894; 0.000000 1.554463 0.000000 1.554463 2.272786 0.000000 1.473093 2.156021 2.156021 0.000000 2.137116 1.565628 1.565628 2.594104 0.000000 2.182753 1.560758 2.762062 1.548711 2.205266 0.000000 2.373497 1.098678 3.211680 3.138897 2.377136 2.395407 0.000000 2.182753 2.762062 1.560758 1.548711 2.205266 2.284870 3.859300 0.000000 2.373497 3.211680 1.098678 3.138897 2.377136 3.859300 4.007326 2.395407 0.000000 2.624558 2.209436 2.209436 2.117807 1.549704 1.567240 3.189305 1.567240 3.189305 0.000000 3.107592 2.362945 2.362945 3.689331 1.095302 3.150361 2.820217 3.150361 2.820217 2.350337 0.000000 3.164727 2.392726 3.858082 2.385544 3.177641 1.097056 2.900059 3.226746 4.955849 2.372787 3.995253 0.000000 3.164727 3.858082 2.392726 2.385544 3.177641 3.226746 4.955849 1.097056 2.900059 2.372787 3.995253 4.030144 0.000000 3.721107 3.158713 3.158713 3.091856 2.355572 2.363557 4.015129 2.363557 4.015129 1.096590 2.797507 2.811491 2.811491 0.000000 1.853182 2.990105 2.990105 2.982179 3.785479 3.837102 3.265970 3.837102 3.265970 4.477638 4.555928 4.633371 4.633371 5.574116 0.000000 2.180320 2.981383 2.981383 3.583150 3.600782 4.180276 3.066900 4.180276 3.066900 4.633957 4.142712 5.039919 5.039919 5.702128 1.090934 0.000000 2.177410 3.627644 2.977939 2.996410 4.140506 4.200895 4.133542 3.651441 3.085316 4.643634 4.971739 5.048849 4.228569 5.716967 1.089987 1.887246 0.000000 2.177410 2.977939 3.627644 2.996410 4.140506 3.651441 3.085316 4.200895 4.133542 4.643634 4.971739 4.228569 5.048849 5.716967 1.089987 1.887246 1.888290 0.000000 3.839087 4.855073 4.855073 4.867733 5.696110 5.745040 4.869510 5.745040 4.869510 6.463556 6.350510 6.429506 6.429506 7.560016 1.985921 2.240733 2.234273 2.234273 0.000000 4.272671 5.383303 4.983029 5.383863 5.970524 6.348759 5.467240 6.011265 4.751276 6.844579 6.531622 7.143750 6.608738 7.928537 2.517388 2.499392 2.492734 3.108236 1.096092 0.000000 4.269872 5.379710 5.379710 5.022988 6.297643 6.022586 5.476005 6.022586 5.476005 6.848115 7.066795 6.612601 6.612601 7.935742 2.518439 3.114550 2.494804 2.494804 1.095912 1.825563 0.000000 4.272670 4.983029 5.383303 5.383863 5.970525 6.011265 4.751276 6.348759 5.467240 6.844579 6.531622 6.608738 7.143750 7.928537 2.517388 2.499393 3.108236 2.492734 1.096092 1.825678 1.825562 0.000000 C10H12 CS 2 CS 2 CS 2 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:1;2;3;4;5;6;8;10;15;19;7;9;11;12;13;14;16;17;18;20;21;22/rA:22nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.2694,.1306,0;.7907,.1632,1.1364;.7907,.1632,-1.1364;-.2534,-1.3424,0;1.8676,.1511,0;.7907,-1.3976,1.1424;.7884,.8377,2.0037;.7907,-1.3976,-1.1424;.7884,.8377,-2.0037;1.8636,-1.3986,0;2.7719,.7692,0;.8011,-2.0623,2.0151;.8011,-2.0623,-2.0151;2.7614,-2.0283,0;-1.7606,1.2309,0;-1.1413,2.129,0;-2.1092,.8124,-.9441;-2.1092,.8124,.9441;-3.3655,2.4006,0;-3.2974,3.0035,-.9128;-4.2297,1.7267,0;-3.2974,3.0035,.9128; 3.3339950 0.8745383 0.8559395 -10.30231 -10.29842 -10.29841 -10.29719 -10.29361 -10.29360 -10.29171 -10.29170 -10.28198 -10.27442 -1.06798 -0.84692 -0.83890 -0.81885 -0.80836 -0.73900 -0.65747 -0.65104 -0.61725 -0.59613 -0.54216 -0.54065 -0.53384 -0.52386 -0.51470 -0.51428 -0.46425 -0.46408 -0.46329 -0.39800 -0.36598 -0.35752 -0.35429 -0.34925 -0.34502 -0.23519 0.00815 0.09973 0.11739 0.12578 0.12716 0.13814 0.16657 0.17492 0.17779 0.18153 0.18180 0.18669 0.19226 0.19254 0.20117 0.20143 0.23738 0.23828 0.24544 0.25450 0.25561 0.27932 0.27990 0.29601 0.29678 0.30813 0.30877 0.32210 0.32805 0.32879 0.34338 0.34482 0.35007 0.35672 0.37883 0.39616 0.40495 0.41282 0.41457 0.41938 0.43456 0.44800 0.45353 0.47244 0.48362 0.48644 0.48801 0.49379 0.49597 0.50471 0.50560 0.51083 0.52322 0.54016 0.54023 0.54615 0.54738 0.55062 0.55545 0.55600 0.55853 0.58547 0.59173 0.60162 0.61479 0.61520 0.64541 0.69310 0.69339 0.69933 0.70950 0.72489 0.74288 0.75161 0.77724 0.78164 0.81509 0.84527 0.85569 0.86331 0.87723 0.88137 0.89286 0.90089 0.90693 0.91744 0.92311 0.96505 0.97455 0.98651 0.98894 0.98941 0.99001 1.01074 1.01346 1.01465 1.02640 1.05062 1.06029 1.06612 1.07336 1.07435 1.09402 1.09499 1.12235 1.12565 1.13505 1.14781 1.15911 1.17616 1.17953 1.20202 1.20683 1.22175 1.22440 1.23407 1.25532 1.26075 1.26484 1.27158 1.27445 1.28538 1.29390 1.29654 1.31165 1.31353 1.32129 1.32500 1.33784 1.37489 1.38830 1.39806 1.40614 1.41376 1.42690 1.43805 1.46357 1.47204 1.48670 1.49394 1.49464 1.51862 1.52869 1.52929 1.54213 1.55243 1.55267 1.56710 1.58168 1.61262 1.62229 1.62923 1.63786 1.66131 1.66607 1.67011 1.67914 1.69836 1.70198 1.71958 1.72416 1.75592 1.76220 1.78073 1.78286 1.80123 1.84277 1.84746 1.86505 1.89543 1.92289 1.93409 1.95560 1.96858 2.02498 2.06363 2.14337 2.14515 2.18063 2.20453 2.22361 2.23660 2.26858 2.26968 2.32823 2.34315 2.39033 2.40857 2.41759 2.44844 2.45854 2.45909 2.48070 2.48436 2.49269 2.49766 2.51290 2.53310 2.57537 2.59545 2.63151 2.63908 2.64997 2.65345 2.66128 2.66462 2.67069 2.69256 2.71789 2.75973 2.76555 2.78685 2.81715 2.83259 2.83327 2.84768 2.85402 2.85755 2.87382 2.89084 2.90179 2.90558 2.91653 2.92446 2.94167 2.95423 2.96841 2.97989 2.98602 2.99367 3.02542 3.02777 3.03732 3.07953 3.08894 3.09286 3.11106 3.11763 3.13585 3.13938 3.15572 3.16070 3.17847 3.19380 3.20507 3.20858 3.21801 3.23078 3.23793 3.25851 3.26944 3.27565 3.30275 3.30403 3.31223 3.32199 3.34276 3.34686 3.35034 3.36306 3.36969 3.37468 3.38574 3.39945 3.41307 3.41956 3.43070 3.46976 3.47313 3.47502 3.48239 3.50923 3.51314 3.51715 3.53177 3.54573 3.56413 3.59252 3.59354 3.61823 3.62398 3.65641 3.65733 3.67488 3.67549 3.68381 3.68798 3.69744 3.71878 3.72290 3.72613 3.72911 3.74184 3.74988 3.75915 3.76918 3.77742 3.78419 3.78574 3.80259 3.82216 3.84493 3.85410 3.85920 3.88967 3.89358 3.90205 3.90625 3.90745 3.92760 3.93180 3.95307 3.96731 3.96741 3.97107 3.98543 3.98862 4.00193 4.00598 4.01255 4.02900 4.04348 4.04979 4.06170 4.06255 4.07367 4.08467 4.10638 4.11595 4.12035 4.12650 4.13568 4.14329 4.17294 4.17892 4.18530 4.19587 4.19924 4.20910 4.21591 4.21758 4.24500 4.25776 4.27019 4.28668 4.29581 4.30061 4.31638 4.34779 4.35300 4.36810 4.37784 4.42666 4.43559 4.45881 4.48244 4.50368 4.54104 4.55967 4.57556 4.58451 4.61308 4.62386 4.62557 4.64552 4.65744 4.67625 4.67631 4.69148 4.71436 4.73653 4.74231 4.77624 4.79823 4.80221 4.82583 4.85432 4.88586 4.88991 4.90960 4.91937 4.94681 4.97689 5.02780 5.02887 5.03631 5.04426 5.06961 5.08785 5.10049 5.10951 5.12379 5.13501 5.15057 5.16930 5.19419 5.23039 5.23330 5.24092 5.26163 5.29752 5.32852 5.36083 5.36684 5.37504 5.38184 5.41733 5.42191 5.45318 5.47724 5.50127 5.50881 5.54545 5.55672 5.58657 5.59307 5.61389 5.63838 5.64093 5.64936 5.65103 5.66286 5.69658 5.84211 5.91571 5.92830 5.93335 5.94131 5.98826 5.99406 6.20108 6.46159 22.62392 22.93120 23.14505 23.15505 23.54621 23.56719 23.64282 23.76303 24.21968 24.32476 -10.30422 -10.29843 -10.29777 -10.29414 -10.29413 -10.29301 -10.29211 -10.29211 -10.28289 -10.27388 -1.07136 -0.84323 -0.84079 -0.82557 -0.80134 -0.72581 -0.65906 -0.65282 -0.62043 -0.59881 -0.54214 -0.54021 -0.53625 -0.52488 -0.51213 -0.51192 -0.45776 -0.45776 -0.44744 -0.42491 -0.36687 -0.35921 -0.35347 -0.34968 -0.33892 -0.25248 0.01356 0.10035 0.11555 0.12542 0.12775 0.13901 0.16632 0.17453 0.17823 0.18107 0.18162 0.18676 0.19187 0.19257 0.20399 0.20416 0.23946 0.24065 0.24461 0.25387 0.25496 0.27707 0.27831 0.29636 0.29784 0.30841 0.30910 0.32277 0.32893 0.33293 0.34454 0.34515 0.35744 0.35830 0.37986 0.39564 0.40517 0.41262 0.41294 0.41717 0.43330 0.44702 0.45341 0.47178 0.48224 0.48709 0.49006 0.49243 0.49584 0.50481 0.50561 0.50966 0.52162 0.53964 0.54049 0.54798 0.55319 0.55427 0.55654 0.55727 0.55817 0.58717 0.59374 0.60350 0.61328 0.61390 0.64629 0.69346 0.69435 0.70034 0.70735 0.72650 0.74182 0.75111 0.78082 0.78598 0.81347 0.84055 0.85549 0.86357 0.87756 0.88023 0.89271 0.89775 0.90711 0.91746 0.92486 0.96501 0.97551 0.98184 0.98849 0.98953 0.99106 1.01144 1.01421 1.02102 1.02846 1.04925 1.05820 1.06592 1.07250 1.07409 1.09384 1.09576 1.12279 1.12308 1.13431 1.14744 1.15982 1.17564 1.18055 1.20180 1.20569 1.22147 1.22737 1.23289 1.25399 1.25730 1.26411 1.27224 1.27397 1.28383 1.29443 1.29752 1.31251 1.31293 1.32131 1.32475 1.33803 1.37407 1.38682 1.39767 1.40475 1.41214 1.42744 1.43796 1.46393 1.47348 1.48709 1.49457 1.49629 1.51922 1.53170 1.53223 1.54430 1.55576 1.55731 1.56702 1.58126 1.61006 1.62619 1.62969 1.63639 1.66070 1.67115 1.67120 1.67827 1.69751 1.70215 1.72355 1.72615 1.75074 1.76105 1.78051 1.78469 1.80047 1.84234 1.84883 1.86567 1.89522 1.92218 1.93070 1.95816 1.96784 2.02550 2.06109 2.14187 2.14575 2.17994 2.20415 2.22083 2.23252 2.26788 2.26795 2.32740 2.34207 2.38998 2.40693 2.41414 2.45509 2.46010 2.46130 2.48095 2.48335 2.49231 2.49645 2.51208 2.53293 2.57435 2.60247 2.63039 2.64079 2.65109 2.65411 2.66166 2.66267 2.66777 2.69427 2.71894 2.76143 2.76646 2.78780 2.81575 2.83039 2.83227 2.84646 2.85327 2.85638 2.87382 2.89357 2.90313 2.90970 2.91796 2.92732 2.94015 2.95326 2.96772 2.98370 2.99076 2.99607 3.02964 3.03191 3.03871 3.07681 3.08624 3.09310 3.11282 3.11810 3.13665 3.13696 3.15290 3.15589 3.18548 3.19630 3.21115 3.21348 3.22734 3.23875 3.24201 3.25748 3.26823 3.27671 3.30097 3.30191 3.31172 3.32204 3.34102 3.34516 3.34956 3.36517 3.36912 3.37462 3.38756 3.39957 3.40801 3.41573 3.42925 3.46943 3.46984 3.47339 3.48573 3.50369 3.51692 3.51732 3.53347 3.54498 3.57101 3.59384 3.59565 3.62120 3.62567 3.65708 3.65762 3.67003 3.67448 3.68206 3.68744 3.69280 3.71934 3.72217 3.72514 3.72724 3.74138 3.74963 3.76763 3.77114 3.77583 3.78334 3.78570 3.80128 3.82164 3.84400 3.85411 3.85694 3.88899 3.89189 3.90123 3.90465 3.90675 3.92472 3.93122 3.95605 3.96483 3.96834 3.97323 3.98627 3.99064 4.00189 4.00791 4.01330 4.03054 4.04143 4.04995 4.06089 4.06090 4.07678 4.08597 4.10542 4.11531 4.12105 4.12867 4.13524 4.14258 4.16839 4.17385 4.18520 4.19488 4.20071 4.20931 4.21591 4.21966 4.24092 4.25603 4.26897 4.28616 4.29496 4.29765 4.31415 4.35054 4.35210 4.36508 4.38252 4.42405 4.44140 4.45753 4.48051 4.50252 4.54091 4.56112 4.57505 4.58231 4.61242 4.62619 4.62683 4.64470 4.65900 4.67798 4.67940 4.69346 4.71613 4.73611 4.74123 4.77621 4.79998 4.80129 4.82660 4.85492 4.88754 4.88881 4.90836 4.91826 4.94506 4.97836 5.03098 5.03662 5.03774 5.04290 5.06742 5.08731 5.09875 5.10955 5.12310 5.13363 5.15116 5.16912 5.19474 5.23108 5.23442 5.24106 5.26089 5.29344 5.33660 5.36215 5.36957 5.37953 5.38541 5.41666 5.42119 5.46256 5.47596 5.49893 5.50805 5.54508 5.55436 5.58647 5.59392 5.61681 5.63834 5.64159 5.65433 5.65492 5.66457 5.69600 5.84026 5.91420 5.92721 5.93234 5.94338 5.98716 5.99301 6.20306 6.45982 22.61547 22.92804 23.14752 23.15432 23.55671 23.56804 23.64261 23.76236 24.21854 24.32439 1-A'. 1.2077 0.9877 0.0000 1.5602 -61.0644 -62.6378 -58.9684 -0.7184 0.0000 0.0000 -0.1742 -1.7476 1.9218 -0.7184 0.0000 0.0000 15.9474 2.3535 0.0000 12.8724 -7.9895 -0.0000 -1.0761 0.3449 0.0000 -0.0000 -1164.3379 -750.5321 -304.5213 355.5809 -0.0000 321.4211 0.0000 0.0000 0.0000 -340.3252 -241.0511 -162.5445 -0.0000 -0.0000 100.2771 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= 538 538 538 538 538 MxSgAt= 22 MxSgA2= 22. 1 = 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|Beta|Orbitals: (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A') open 1 0 1 -387.772304183959 -387.830084699697 -0.057780515738 -387.890950775005 -0.060866075308 -387.897313197946 -0.006362422941 -387.898277851217 -0.000964653271 -387.898807060439 -0.000529209222 -387.898946364160 -0.000139303721 -387.898979699036 -0.000033334876 -387.899013646485 -0.000033947449 -387.899022622851 -0.000008976366 -387.899037425871 -0.000014803020 -387.899037118898 0.000000306973 -387.899033527182 0.000003591716 -387.899033644562 -0.000000117380 -387.899038741886 -0.000005097324 -387.899032768131 0.000005973756 -387.899029157496 0.000003610635 -387.899068942314 -0.000039784819 -387.899131282658 -0.000062340344 -387.899131872803 -0.000000590145 -387.899131894702 -0.000000021899 -387.899131909540 -0.000000014838 -387.899131914586 -0.000000005046 -387.899131918077 -0.000000003491 -387.899131919969 -0.000000001892 -387.899131920585 -0.000000000616 -387.899131920670 -0.000000000085 -387.899131920688 -0.000000000018 -387.899131920693 -0.000000000005 -387.899131920692 0.000000000001 -387.899131920698 -0.000000000005 -387.899131921 31 0.7040 3.856412223501e+02 -1.922399372838e+03 6.372777430601e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423885222 LenY= 64423593082 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. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. 0.7040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H C H C H H H H C H H H C H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 1 1 1 13 1 1 1 0.20823 -0.02820 -0.02820 -0.16959 -0.00540 0.01473 -0.00023 0.01473 -0.00023 -0.03318 -0.00119 -0.00252 -0.00252 -0.00644 0.05780 0.01703 0.01920 0.01920 0.23435 -0.00568 -0.00583 -0.00568 117.04483 -15.85072 -15.85072 -95.32418 -3.03295 8.27872 -0.50798 8.27872 -0.50798 -18.65013 -2.65778 -5.63630 -5.63630 -14.39360 32.49066 38.07110 42.91715 42.91715 131.72777 -12.70042 -13.03393 -12.70042 41.76451 -5.65593 -5.65593 -34.01404 -1.08223 2.95405 -0.18126 2.95405 -0.18126 -6.65483 -0.94836 -2.01117 -2.01117 -5.13600 11.59348 13.58472 15.31391 15.31391 47.00375 -4.53183 -4.65083 -4.53183 39.04195 -5.28723 -5.28723 -31.79673 -1.01168 2.76148 -0.16945 2.76148 -0.16945 -6.22101 -0.88654 -1.88007 -1.88007 -4.80119 10.83772 12.69915 14.31562 14.31562 43.93966 -4.23641 -4.34765 -4.23641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.164554 -0.009511 -0.009511 -0.473619 0.000281 -0.061308 0.002297 -0.061308 0.002297 -0.037791 0.000533 0.002026 0.002026 -0.004281 -0.083632 0.008155 0.001409 0.001409 0.297747 -0.013716 0.030647 -0.013716 -0.012008 -0.004081 -0.004081 0.111149 -0.002806 0.039421 -0.002972 0.039421 -0.002972 0.019978 -0.000938 0.005948 0.005948 0.000179 -0.012723 -0.010664 0.000839 0.000839 0.012679 -0.004562 0.007428 -0.004562 -0.152546 0.013592 0.013592 0.362470 0.002526 0.021886 0.000675 0.021886 0.000675 0.017813 0.000405 -0.007974 -0.007974 0.004103 0.096355 0.002509 -0.002248 -0.002248 -0.310426 0.018278 -0.038075 0.018278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.308549 -0.036057 -0.036057 -0.497573 -0.014210 -0.040172 -0.000985 -0.040172 -0.000985 -0.023721 -0.002377 0.002188 0.002188 0.002397 0.137412 -0.004555 -0.000705 -0.000705 -0.443337 -0.012620 0.022797 -0.012620 -0.000000 -0.003216 0.003216 0.000000 0.000000 -0.029588 0.003587 0.029588 -0.003587 0.000000 -0.000000 -0.008061 0.008061 0.000000 0.000000 0.000000 -0.007496 0.007496 0.000000 -0.007057 0.000000 0.007057 -0.000000 -0.012361 0.012361 0.000000 0.000000 -0.004783 -0.004213 0.004783 0.004213 -0.000000 0.000000 0.004733 -0.004733 -0.000000 -0.000000 -0.000000 0.002622 -0.002622 -0.000000 -0.035130 0.000000 0.035130 0.602 0.7985 0.0 0.0 0.0 1.0 0.7985 -0.602 0.0 -0.2447 -0.1525 0.3972 -32.831 -20.47 53.301 -11.715 -7.304 19.019 -10.951 -6.828 17.779 1 C 13 0.7092 0.6809 0.1827 -0.3855 0.1576 0.9092 -0.5902 0.7152 -0.3742 -0.045 0.0128 0.0321 -6.033 1.719 4.313 -2.153 0.614 1.539 -2.012 0.574 1.439 2 C 13 0.7092 0.6809 -0.1827 0.3855 -0.1576 0.9092 -0.5902 0.7152 0.3742 -0.045 0.0128 0.0321 -6.033 1.719 4.313 -2.153 0.614 1.539 -2.012 0.574 1.439 3 C 13 0.8679 0.4967 -0.0 0.0 0.0 1.0 -0.4967 0.8679 -0.0 -0.7584 0.3625 0.3959 -101.764 48.64 53.124 -36.312 17.356 18.956 -33.945 16.225 17.72 4 C 13 0.6678 0.7443 -0.0 0.0 0.0 1.0 0.7443 -0.6678 0.0 -0.0156 0.0025 0.013 -2.088 0.339 1.749 -0.745 0.121 0.624 -0.696 0.113 0.583 5 C 13 0.9122 0.3083 0.2698 -0.1841 -0.2797 0.9423 -0.3659 0.9092 0.1984 -0.0836 0.0291 0.0545 -11.223 3.903 7.32 -4.005 1.393 2.612 -3.744 1.302 2.442 6 C 13 -0.1638 0.789 0.5922 0.7398 0.4953 -0.4553 0.6526 -0.3636 0.6648 -0.0059 -6.0E-4 0.0065 -3.164 -0.304 3.468 -1.129 -0.109 1.238 -1.055 -0.101 1.157 7 H 1 0.9122 0.3083 -0.2698 0.1841 0.2797 0.9423 -0.3659 0.9092 -0.1984 -0.0836 0.0291 0.0545 -11.223 3.903 7.32 -4.005 1.393 2.612 -3.744 1.302 2.442 8 C 13 -0.1638 0.789 -0.5922 0.7398 0.4953 0.4553 -0.6526 0.3636 0.6648 -0.0059 -6.0E-4 0.0065 -3.164 -0.304 3.468 -1.129 -0.109 1.238 -1.055 -0.101 1.157 9 H 1 0.9415 0.337 0.0 -0.0 0.0 1.0 -0.337 0.9415 -0.0 -0.0463 0.0178 0.0285 -6.211 2.39 3.82 -2.216 0.853 1.363 -2.072 0.797 1.274 10 C 13 0.5935 0.8049 -0.0 0.0 -0.0 1.0 0.8049 -0.5935 -0.0 -0.0027 4.0E-4 0.0023 -1.436 0.216 1.219 -0.512 0.077 0.435 -0.479 0.072 0.407 11 H 1 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