Gaussian 16 20-Jun-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 45 45 571 (5D, 7F) def2TZVPP 39 CS[SG(C7H2),X(C6H10)] UwB97XD def2TZVPP Stability #p uwb97xd/def2TZVPP stable=opt guess=(mix,always) Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3705,0,-.0769;-1.1306,1.158,.595;-1.1306,-1.158,.595;-1.1923,0,-1.2303;-1.9928,0,1.2175;-2.0585,1.1583,-.6572;-.7118,2.0044,1.1548;-2.0585,-1.1583,-.6572;-.7118,-2.0044,1.1548;-2.9084,0,-.0246;-2.347,0,2.2531;-2.4727,2.0189,-1.198;-2.4727,-2.0189,-1.198;-4.0037,0,.0122;1.7021,0,-.0262;2.4817,0,1.2672;2.4941,-1.1148,-.6643;2.4941,1.1148,-.6643;3.3078,0,-.0168;2.4752,-.9203,1.8603;2.4752,.9203,1.8603;2.4866,-2.0882,-.163;2.4848,-1.1677,-1.7576;2.4848,1.1677,-1.7576;2.4866,2.0882,-.163; /opt/g16/c02-avx2/g16/g16 /opt/g16/c02-avx2/g16/l1.exe "/fast/scratch/foo/job_767_H-TS-cubene-fo-2.1_tight_redo_stableSP/Gau-85801.inp" -scrdir="/fast/scratch/foo/job_767_H-TS-cubene-fo-2.1_tight_redo_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 23 24 25 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 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 -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 380 268 A' A" 330 241 A' A" 867 648 750.4955176919 17 2.16e+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= 23220 NPrTT= 63868 LenC2= 22063 LenP2D= 47699. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 571 RedAO= T EigKep= 1.30D-06 NBF= 330 241 NBsUse= 571 1.00D-06 EigRej= -1.00D+00 NBFU= 330 241 Grimme-D2 -0.0165191252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3706,0,-.0769;-1.1306,1.158,.595;-1.1306,-1.158,.595;-1.1923,0,-1.2303;-1.9928,0,1.2175;-2.0584,1.1583,-.6572;-.7118,2.0044,1.1548;-2.0584,-1.1583,-.6572;-.7118,-2.0044,1.1548;-2.9084,0,-.0246;-2.347,0,2.2531;-2.4727,2.0189,-1.198;-2.4727,-2.0189,-1.198;-4.0037,0,.0122;1.7021,0,-.0262;2.4817,0,1.2672;2.4941,-1.1149,-.6643;2.4941,1.1149,-.6643;3.3078,0,-.0168;2.4752,-.9203,1.8603;2.4752,.9203,1.8603;2.4866,-2.0882,-.163;2.4848,-1.1677,-1.7576;2.4848,1.1677,-1.7576;2.4866,2.0882,-.163; 0.000000 1.539511 0.000000 1.539511 2.316032 0.000000 1.416111 2.162456 2.162456 0.000000 2.075392 1.572250 1.572250 2.575344 0.000000 2.127761 1.558464 2.791797 1.555745 2.204646 0.000000 2.377226 1.097821 3.238796 3.152293 2.379643 2.410961 0.000000 2.127761 2.791797 1.558464 1.555745 2.204646 2.316600 3.885820 0.000000 2.377226 3.238796 1.097821 3.152293 2.379643 3.885820 4.008834 2.410961 0.000000 2.538399 2.210324 2.210324 2.097312 1.543123 1.569789 3.199058 1.569789 3.199058 0.000000 3.055409 2.360122 2.360122 3.669787 1.094512 3.145604 2.810359 3.145604 2.810359 2.345902 0.000000 3.122775 2.399363 3.886998 2.390936 3.184470 1.097588 2.938782 3.249431 4.982323 2.375430 4.000227 0.000000 3.122775 3.886998 2.399363 2.390936 3.184470 3.249431 4.982323 1.097588 2.938782 2.375430 4.000227 4.037858 0.000000 3.634198 3.151996 3.151996 3.073714 2.344403 2.360851 4.019914 2.360851 4.019914 1.095865 2.786756 2.807945 2.807945 0.000000 2.073234 3.122617 3.122617 3.134787 3.898561 3.985132 3.352442 3.985132 3.352442 4.610473 4.646532 4.783050 4.783050 5.705847 0.000000 3.153103 3.852495 3.852495 4.442435 4.474811 5.065372 3.772093 5.065372 3.772093 5.542772 4.928386 5.890585 5.890585 6.605686 1.510159 0.000000 3.129536 4.459805 3.837421 3.892600 4.991606 5.088496 4.828685 4.552743 3.791793 5.553285 5.761106 5.896953 5.076498 6.627303 1.509091 2.230123 0.000000 3.129536 3.837421 4.459805 3.892600 4.991606 4.552743 3.791793 5.088496 4.828685 5.553285 5.761106 5.076498 5.896953 6.627303 1.509091 2.230123 2.229702 0.000000 3.678885 4.627633 4.627633 4.660827 5.442466 5.527097 4.641933 5.527097 4.641933 6.216259 6.093452 6.235825 6.235825 7.311557 1.605808 1.526784 1.524560 1.524560 0.000000 3.563444 4.349976 3.828759 4.883519 4.606877 5.586805 4.382753 5.191190 3.439454 5.777827 4.924962 6.517176 5.919585 6.799857 2.236843 1.094901 2.532116 3.242778 2.250288 0.000000 3.563444 3.828759 4.349977 4.883519 4.606877 5.191190 3.439454 5.586806 4.382753 5.777827 4.924962 5.919585 6.517176 6.799857 2.236844 1.094902 3.242779 2.532116 2.250288 1.840605 0.000000 3.539977 4.919006 3.811037 4.362781 5.131434 5.607290 5.358694 4.665480 3.460231 5.786724 5.793294 6.521835 5.066628 6.820197 2.234904 2.530971 1.094870 3.242039 2.248616 2.336167 3.625567 0.000000 3.513022 4.900473 4.313459 3.893902 5.501266 5.221336 5.363047 4.674646 4.404579 5.783914 6.387185 5.919827 5.061088 6.826136 2.230255 3.242325 1.094656 2.530883 2.251920 3.626362 4.177192 1.841262 0.000000 3.513022 4.313460 4.900473 3.893903 5.501266 4.674647 4.404580 5.221336 5.363048 5.783914 6.387185 5.061088 5.919827 6.826137 2.230256 3.242326 2.530883 1.094657 2.251920 4.177192 3.626363 3.625393 2.335332 0.000000 3.539977 3.811037 4.919007 4.362781 5.131434 4.665480 3.460232 5.607290 5.358694 5.786724 5.793294 5.066628 6.521835 6.820197 2.234904 2.530971 3.242039 1.094870 2.248616 3.625567 2.336168 4.176376 3.625392 1.841262 0.000000 C13H12 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 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1943,.3248,0;-.191,1.2632,1.158;-.191,1.2632,-1.158;1.5534,.7225,0;-.4961,2.282,0;1.2963,1.7288,1.1583;-.8573,1.0513,2.0044;1.2963,1.7288,-1.1583;-.8573,1.0513,-2.0044;.9777,2.7393,0;-1.3581,2.9564,0;1.9431,1.9426,2.0189;1.9431,1.9426,-2.0189;1.3023,3.7859,0;-.5338,-1.6164,0;-2.0114,-1.9285,0;-.191,-2.5739,-1.1149;-.191,-2.5739,1.1149;-1.0696,-3.1302,0;-2.5696,-1.7276,-.9203;-2.5696,-1.7276,.9203;-.6621,-2.4024,-2.0882;.8448,-2.924,-1.1677;.8448,-2.924,1.1677;-.6621,-2.4024,2.0882; 2.1740767 0.5805808 0.5706893 -10.33221 -10.31978 -10.31195 -10.30929 -10.30927 -10.30573 -10.30151 -10.30096 -10.29957 -10.29956 -10.29553 -10.29553 -10.26539 -1.07825 -1.07480 -0.84689 -0.82966 -0.82445 -0.79745 -0.79672 -0.66036 -0.66033 -0.65747 -0.65148 -0.61510 -0.59582 -0.56694 -0.56650 -0.53965 -0.53771 -0.53284 -0.52724 -0.46207 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0.30863 0.31178 0.31484 0.32431 0.32461 0.32799 0.33260 0.35342 0.36215 0.38564 0.40247 0.40314 0.40825 0.42247 0.42925 0.43213 0.43887 0.45034 0.45536 0.45850 0.47394 0.47552 0.47960 0.48362 0.48533 0.48948 0.49001 0.49214 0.49823 0.50266 0.50602 0.50627 0.51074 0.51306 0.52156 0.52402 0.53887 0.54155 0.54227 0.55081 0.55808 0.56367 0.56991 0.58125 0.58127 0.59696 0.61144 0.62922 0.63484 0.67122 0.67894 0.68783 0.69107 0.70370 0.70530 0.72721 0.72821 0.73547 0.74516 0.74881 0.75700 0.81123 0.82220 0.84666 0.85859 0.86862 0.88229 0.89104 0.89588 0.91354 0.92310 0.94118 0.95153 0.96003 0.97525 0.97636 0.98601 0.99247 0.99587 0.99998 1.01208 1.01567 1.04093 1.04192 1.04474 1.05280 1.05494 1.06468 1.07238 1.07905 1.08659 1.09895 1.10153 1.10424 1.11745 1.12361 1.14189 1.15228 1.15834 1.16413 1.16778 1.17253 1.17957 1.18962 1.20130 1.21616 1.22092 1.23110 1.23809 1.25150 1.26684 1.26737 1.26954 1.27263 1.27328 1.28356 1.29377 1.29623 1.30002 1.31886 1.32717 1.32991 1.34220 1.34269 1.35317 1.35397 1.37501 1.37576 1.39405 1.40887 1.41201 1.41442 1.43183 1.44334 1.45381 1.47716 1.48531 1.48902 1.48920 1.49815 1.51371 1.55261 1.55815 1.57020 1.57353 1.60580 1.60665 1.61360 1.62033 1.62847 1.65258 1.66255 1.66404 1.67115 1.68102 1.70107 1.71449 1.72371 1.72967 1.75299 1.75723 1.76915 1.77429 1.78579 1.80690 1.83330 1.83540 1.84514 1.87810 1.88175 1.88357 1.91613 1.92429 1.94471 1.95704 1.97777 1.97941 1.98265 2.02857 2.04845 2.10669 2.11117 2.11688 2.15109 2.15644 2.17048 2.19802 2.20020 2.22780 2.24811 2.25722 2.28055 2.28712 2.31613 2.35082 2.37783 2.40992 2.42164 2.43007 2.45249 2.45876 2.46340 2.48222 2.48662 2.49462 2.49841 2.51528 2.53249 2.58032 2.58546 2.60393 2.62057 2.62152 2.63060 2.65276 2.65688 2.66154 2.67113 2.68075 2.69871 2.70938 2.72118 2.73075 2.76039 2.76080 2.76613 2.76626 2.77104 2.80409 2.81372 2.82776 2.83504 2.84646 2.86451 2.87081 2.89333 2.89359 2.91017 2.92579 2.93442 2.94858 2.95950 2.96092 2.98959 2.99967 3.02472 3.03486 3.03876 3.05922 3.06108 3.06353 3.07474 3.07877 3.09644 3.10611 3.10848 3.11211 3.11629 3.12954 3.13817 3.14511 3.15782 3.18070 3.19833 3.19929 3.21028 3.21895 3.22157 3.24095 3.25666 3.26003 3.28026 3.28954 3.29453 3.30746 3.31245 3.31589 3.32058 3.32912 3.34261 3.34871 3.34969 3.35997 3.36472 3.36895 3.39190 3.41376 3.41404 3.41685 3.42496 3.44764 3.45903 3.46645 3.47016 3.47740 3.48216 3.49541 3.49968 3.50245 3.52087 3.52700 3.56203 3.56545 3.57477 3.60895 3.61385 3.62569 3.62769 3.63196 3.63698 3.65159 3.66201 3.66585 3.66799 3.68004 3.69819 3.70060 3.70688 3.71043 3.71921 3.72273 3.74748 3.74906 3.76621 3.77270 3.77798 3.78614 3.81991 3.82216 3.83473 3.84752 3.85415 3.85692 3.86219 3.88761 3.89355 3.89429 3.89916 3.90858 3.91061 3.91224 3.92315 3.93147 3.94018 3.94193 3.96088 3.96866 3.98160 3.98917 4.01161 4.02704 4.03028 4.03759 4.05396 4.05486 4.09661 4.09730 4.11263 4.11382 4.12100 4.13555 4.15278 4.15525 4.16316 4.16344 4.16716 4.18669 4.19131 4.19643 4.20130 4.20379 4.20513 4.23266 4.23315 4.23756 4.24523 4.26017 4.26728 4.27785 4.27919 4.28763 4.31112 4.31577 4.32694 4.34203 4.34923 4.35846 4.38946 4.39399 4.39940 4.43646 4.44007 4.47647 4.47952 4.48308 4.51405 4.53652 4.53945 4.56558 4.57845 4.58056 4.59148 4.60224 4.62400 4.62570 4.63197 4.65119 4.68963 4.70038 4.71002 4.74288 4.74357 4.77503 4.77973 4.81265 4.81891 4.82631 4.85152 4.88090 4.88263 4.90096 4.90215 4.93052 4.93393 4.94342 4.96893 4.97970 4.98861 5.03092 5.04155 5.04301 5.07082 5.07683 5.07771 5.07885 5.08919 5.10528 5.10689 5.11488 5.11514 5.13267 5.13747 5.15752 5.15793 5.18775 5.22475 5.24248 5.24331 5.27382 5.27814 5.30709 5.34046 5.38508 5.41024 5.41474 5.41525 5.45290 5.47104 5.47156 5.48907 5.49708 5.50969 5.55085 5.55767 5.56834 5.59395 5.60360 5.62407 5.62678 5.63167 5.64713 5.71220 5.81189 5.81238 5.81459 5.86199 5.89022 5.89291 5.91929 5.97267 5.97534 6.37619 22.52721 22.64817 22.91086 23.02870 23.14439 23.34818 23.44320 23.57443 23.58199 23.59637 23.71445 23.75067 24.21318 1-A'. -1.5153 1.5543 -0.0000 2.1707 -78.1932 -79.0879 -72.2451 -3.1105 0.0000 -0.0000 -1.6845 -2.5791 4.2636 -3.1105 0.0000 -0.0000 -16.0432 55.5850 0.0000 21.5306 4.9626 0.0000 -3.0093 -4.4583 -0.0000 -0.0000 -624.2191 -2158.6109 -434.4132 -284.5991 0.0000 -357.8306 -0.0000 0.0000 0.0000 -439.0107 -162.9161 -399.6795 -0.0000 0.0000 -84.1345 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= 644 644 644 644 644 MxSgAt= 25 MxSgA2= 25. 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') 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(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A') (A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(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 -501.991641501045 -502.068748525928 -0.077107024883 -502.155842470702 -0.087093944774 -502.162104714384 -0.006262243682 -502.164210075799 -0.002105361415 -502.165729314346 -0.001519238547 -502.166610864647 -0.000881550302 -502.167133081939 -0.000522217292 -502.167451122791 -0.000318040852 -502.167477705630 -0.000026582839 -502.167684739564 -0.000207033934 -502.167870583541 -0.000185843977 -502.167963578051 -0.000092994510 -502.168106844941 -0.000143266890 -502.168190109529 -0.000083264588 -502.168197486165 -0.000007376635 -502.168200169737 -0.000002683572 -502.168190464108 0.000009705629 -502.168184526625 0.000005937483 -502.168181495589 0.000003031035 -502.168284177055 -0.000102681465 -502.168292886755 -0.000008709700 -502.168297517081 -0.000004630326 -502.168306586992 -0.000009069911 -502.168326460399 -0.000019873407 -502.168349026373 -0.000022565974 -502.168360073842 -0.000011047470 -502.168367605936 -0.000007532094 -502.168369711417 -0.000002105481 -502.168370533262 -0.000000821846 -502.168370645291 -0.000000112029 -502.168370646998 -0.000000001707 -502.168370648521 -0.000000001523 -502.168370649364 -0.000000000844 -502.168370649442 -0.000000000077 -502.168370649460 -0.000000000018 -502.168370649478 -0.000000000018 -502.168370649453 0.000000000025 -502.168370649 38 0.0863 4.993755413787e+02 -2.665094384066e+03 9.130714734708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 64424509440 LenX= 64423620532 LenY= 64423199980 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. 0.0863 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 C C C C C C H C H C H H H H C C C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.06637 -0.00946 -0.00946 -0.05658 0.00037 0.00488 0.00078 0.00488 0.00078 -0.01391 -0.00003 -0.00006 -0.00006 -0.00289 0.00298 0.00027 -0.00004 -0.00004 0.04243 -0.00005 -0.00005 -0.00010 -0.00012 -0.00012 -0.00010 37.30866 -5.31791 -5.31791 -31.80505 0.20813 2.74223 1.74253 2.74223 1.74253 -7.82053 -0.06033 -0.14470 -0.14470 -6.46673 1.67640 0.15396 -0.02423 -0.02423 23.85100 -0.10717 -0.10717 -0.22198 -0.27319 -0.27319 -0.22198 13.31266 -1.89756 -1.89756 -11.34883 0.07427 0.97850 0.62178 0.97850 0.62178 -2.79056 -0.02153 -0.05163 -0.05163 -2.30749 0.59818 0.05494 -0.00865 -0.00865 8.51063 -0.03824 -0.03824 -0.07921 -0.09748 -0.09748 -0.07921 12.44483 -1.77386 -1.77386 -10.60902 0.06943 0.91471 0.58125 0.91471 0.58125 -2.60865 -0.02012 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