Gaussian 16 2-Mar-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 17 17 25 27 685 (5D, 7F) CC-pVQZ 45 C1[X(C7H10)] UCCSD(T)-FC CC-pVQZ SP #p uccsd(t) cc-pvqz guess=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.4601,1.1395,-.1346;.4571,-1.1392,-.1498;1.8809,-.7806,.1724;1.8832,.7728,.1819;.0991,2.1569,-.2127;.0933,-2.1546,-.2413;2.1903,-1.1922,1.1388;2.5769,-1.1842,-.5701;2.1949,1.1718,1.1528;2.5795,1.1833,-.5565;-.3159,.0023,-.3136;-1.8057,.0061,-.5858;-2.56,-.0018,.7052;-2.0631,-.8715,-1.1844;-2.0608,.8925,-1.1724;-2.7031,.9208,1.2522;-2.7071,-.9317,1.2387; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/aviviyuv/adr_triplet_qucc/adr_triplet_qucc.log chk=adr_triplet_qucc nproc=32 mem=100gb #p uccsd(t) cc-pvqz guess=read geom=allcheck 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=16,6=2,11=2,14=-4,25=1,30=1,116=2/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,9=120000,10=1/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 F Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 1 1 1 1 1 1 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "adr_triplet_qucc.chk" 0.10000e-02 0.10000e-05 F 840 A 685 A 993 840 281.3716359361 17 1.00e+00 60 F IExCor= 0 DFT=F Ex=HF Corr=None 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= 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= 685 RedAO= T EigKep= 2.43D-05 NBF= 685 NBsUse= 685 1.00D-06 EigRej= -1.00D+00 NBFU= 685 0.000000 2.278792 0.000000 2.408227 1.503250 0.000000 1.503254 2.408223 1.553359 0.000000 1.082422 3.316162 3.457193 2.292309 0.000000 3.316156 1.082421 2.292316 3.457192 4.311615 0.000000 3.170480 2.160395 1.095027 2.207023 4.173308 2.688580 0.000000 3.173316 2.161561 1.094832 2.208295 4.174988 2.686645 1.752124 0.000000 2.160546 3.171336 2.207125 1.095006 2.688430 4.174300 2.363983 2.943670 0.000000 2.161412 3.172453 2.208195 1.094850 2.686765 4.173995 2.944218 2.367559 1.752124 0.000000 1.388340 1.388364 2.382284 2.382276 2.196546 2.196561 3.133311 3.137210 3.134034 3.136466 0.000000 2.573399 2.573382 3.845155 3.845177 2.897197 2.897146 4.514275 4.541428 4.515148 4.540632 1.514480 0.000000 3.336061 3.335828 4.540092 4.540470 3.545936 3.545489 4.916384 5.423341 4.917977 5.423230 2.464555 1.495261 0.000000 3.393054 2.737416 4.171861 4.488156 3.845864 2.680610 4.857127 4.690897 5.269524 5.115703 2.138792 1.093042 2.138742 0.000000 2.737354 3.393138 4.488292 4.171761 2.680486 3.845972 5.268723 5.117001 4.857514 4.690073 2.138797 1.093052 2.138743 1.764014 0.000000 3.460814 4.024464 5.007411 4.711843 3.395027 4.416866 5.331370 5.969141 4.905395 5.589854 2.999017 2.240615 1.082094 3.091828 2.508339 0.000000 4.025801 3.461613 4.712698 5.009224 4.418234 3.395275 4.905334 5.590701 5.334859 5.970262 2.999933 2.240685 1.082090 2.507980 3.091658 1.852601 0.000000 C7H10(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.4554,-1.1395,-.1422;-.4552,1.1393,-.1429;-1.8775,.7769,.182;-1.8778,-.7765,.1817;-.0934,-2.1559,-.228;-.093,2.1557,-.2293;-2.184,1.182,1.1521;-2.5765,1.1843,-.5555;-2.1856,-1.182,1.1512;-2.5762,-1.1832,-.5568;.3186,-.0002,-.3167;1.8075,-.0004,-.5941;2.5663,.0002,.6943;2.0616,.8813,-1.1881;2.0616,-.8827,-1.1871;2.7124,-.9257,1.2349;2.7141,.9269,1.2331; 5.8934608 1.8226737 1.5822629 1 open 1 1 1 -270.920527894236 -270.923635679829 -0.003107785594 -270.923659506756 -0.000023826927 -270.923660469809 -0.000000963053 -270.923660646974 -0.000000177165 -270.923660709550 -0.000000062576 -270.923660720849 -0.000000011300 -270.923660723674 -0.000000002825 -270.923660724423 -0.000000000749 -270.923660724530 -0.000000000108 -270.923660724542 -0.000000000012 -270.923660725 11 2.1991 2.707800266650e+02 -1.193291301424e+03 3.702159780984e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420327706 LenY= 13419621266 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. 2.1991 0.4956356031e-01 0.2635722731e+00 0.4035843425e-01 -0.1482820939e+00 -0.8946885601e+00 -0.1188860509e+00 0.1163397725e+01 -0.1161856705e+01 -0.27208551742944e+03 (Enter /gpfs0/gaus/projects/G16C/g16/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 7 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration. Using DD4UQ or CC4UQ for 2nd and later iterations. Two-electron integrals replicated using symmetry. CIDS: In Core Option IDoMem= 1. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 214 IRICut= 267 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 214 NMatS0= 0 NMatT0= 107 NMatD0= 214 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 90.05% of shell-pairs survive, threshold= 0.20 IRatSp=90. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. E(PMP3)= -0.27214587563D+03 MP4(R+Q)= 0.31149664D-01 Maximum subspace dimension= 5 A-vector RMS= 1.2244223D-03 Max= 2.9717161D-02 conv= 1.00D-05. RLE energy= -1.1829663514 E3= -0.51902894D-01 EUMP3= -0.27213742032D+03 E4(DQ)= 0.71944573D-02 UMP4(DQ)= -0.27213022587D+03 E4(SDQ)= -0.35103573D-02 UMP4(SDQ)= -0.27214093068D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.1825897 E(Corr)= -272.10625038 NORM(A)= 0.11760817D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 3.0958240D-04 Max= 9.3608730D-03 conv= 1.00D-05. RLE energy= -1.2168077569 DE(Corr)= -1.2116774 E(CORR)= -272.13533816 Delta=-2.91D-02 NORM(A)= 0.11918315D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 3.1184334D-04 Max= 1.0781166D-02 conv= 1.00D-05. RLE energy= -1.2197138319 DE(Corr)= -1.2159903 E(CORR)= -272.13965103 Delta=-4.31D-03 NORM(A)= 0.11988139D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 1.1721381D-04 Max= 4.2039761D-03 conv= 1.00D-05. RLE energy= -1.2209870930 DE(Corr)= -1.2199959 E(CORR)= -272.14365665 Delta=-4.01D-03 NORM(A)= 0.12031748D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 5.7019691D-05 Max= 2.1623356D-03 conv= 1.00D-05. RLE energy= -1.2213592230 DE(Corr)= -1.2210551 E(CORR)= -272.14471587 Delta=-1.06D-03 NORM(A)= 0.12047257D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 1.9509417D-05 Max= 4.4446402D-04 conv= 1.00D-05. RLE energy= -1.2211742933 DE(Corr)= -1.2212629 E(CORR)= -272.14492362 Delta=-2.08D-04 NORM(A)= 0.12048962D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 6.6842832D-06 Max= 1.1586046D-04 conv= 1.00D-05. RLE energy= -1.2212682343 DE(Corr)= -1.2212819 E(CORR)= -272.14494266 Delta=-1.90D-05 NORM(A)= 0.12049574D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 3.8905385D-06 Max= 1.0423352D-04 conv= 1.00D-05. RLE energy= -1.2212618325 DE(Corr)= -1.2212683 E(CORR)= -272.14492898 Delta= 1.37D-05 NORM(A)= 0.12049684D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 1.4444335D-06 Max= 4.4057809D-05 conv= 1.00D-05. RLE energy= -1.2212787774 DE(Corr)= -1.2212786 E(CORR)= -272.14493936 Delta=-1.04D-05 NORM(A)= 0.12049720D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 8.0637626D-07 Max= 2.3992404D-05 conv= 1.00D-05. RLE energy= -1.2212796884 DE(Corr)= -1.2212780 E(CORR)= -272.14493870 Delta= 6.61D-07 NORM(A)= 0.12049761D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 4.0544385D-07 Max= 1.1804544D-05 conv= 1.00D-05. RLE energy= -1.2212818996 DE(Corr)= -1.2212811 E(CORR)= -272.14494181 Delta=-3.11D-06 NORM(A)= 0.12049801D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 2.3171168D-07 Max= 6.9787115D-06 conv= 1.00D-05. RLE energy= -1.2212831339 DE(Corr)= -1.2212822 E(CORR)= -272.14494292 Delta=-1.11D-06 NORM(A)= 0.12049842D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 1.2676573D-07 Max= 3.8672053D-06 conv= 1.00D-05. RLE energy= -1.2212836019 DE(Corr)= -1.2212832 E(CORR)= -272.14494394 Delta=-1.02D-06 NORM(A)= 0.12049867D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 6.4134216D-08 Max= 2.0690161D-06 conv= 1.00D-05. RLE energy= -1.2212840232 DE(Corr)= -1.2212838 E(CORR)= -272.14494451 Delta=-5.75D-07 NORM(A)= 0.12049882D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 3.5196837D-08 Max= 1.0360241D-06 conv= 1.00D-05. RLE energy= -1.2212841214 DE(Corr)= -1.2212840 E(CORR)= -272.14494475 Delta=-2.35D-07 NORM(A)= 0.12049888D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 1.5911709D-08 Max= 3.6782952D-07 conv= 1.00D-05. RLE energy= -1.2212841958 DE(Corr)= -1.2212842 E(CORR)= -272.14494489 Delta=-1.37D-07 NORM(A)= 0.12049890D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFJK 5 times, MxPair= 214 NAB= 360 NAA= 190 NBB= 153 NumPrc= 32. DD1Dir: Pass 1 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 2 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 3 NRAB= 107 NRAA= 0 NRBB= 0 NR= 214. DD1Dir: Pass 4 NRAB= 39 NRAA= 136 NRBB= 0 NR= 214. DD1Dir: Pass 5 NRAB= 0 NRAA= 54 NRBB= 153 NR= 207. A-vector RMS= 1.0630457D-08 Max= 2.8619612D-07 conv= 1.00D-05. RLE energy= -1.2212841989 DE(Corr)= -1.2212842 E(CORR)= -272.14494491 Delta=-2.14D-08 NORM(A)= 0.12049891D+01 CI/CC converged in 17 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 1.06D-08 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -272.14494491 Largest amplitude= 7.41D-02 Time for triples= 3842335.00 seconds. T4(CCSD)= -0.58151245D-01 T5(CCSD)= 0.17680320D-02 CCSD(T)= -0.27220132812D+03 PT5478471S Sat Mar 4 12:09:42 2023 -11.22801 -11.22599 -11.21979 -11.21963 -11.21880 -11.21827 -11.21485 -1.14739 -1.04778 -0.96669 -0.94721 -0.83997 -0.78686 -0.70779 -0.65280 -0.62838 -0.62434 -0.55387 -0.54234 -0.51775 -0.51433 -0.51186 -0.48059 -0.48040 -0.42396 -0.35028 -0.29533 0.11346 0.13250 0.13416 0.15031 0.16388 0.16765 0.17480 0.19575 0.20347 0.20621 0.21644 0.22917 0.25450 0.28189 0.28910 0.29008 0.30455 0.30740 0.32910 0.35623 0.35722 0.36928 0.37005 0.39083 0.39980 0.40167 0.43795 0.44205 0.45303 0.47233 0.47822 0.48274 0.48731 0.49522 0.49935 0.51225 0.51713 0.52300 0.52548 0.54523 0.55356 0.56140 0.56469 0.56887 0.57906 0.59029 0.61396 0.62610 0.65504 0.67102 0.69272 0.69775 0.70782 0.72880 0.74520 0.75355 0.75671 0.80610 0.81993 0.83842 0.84340 0.85026 0.85726 0.86566 0.86662 0.87176 0.88879 0.90391 0.90731 0.92554 0.92696 0.94717 0.95809 0.96801 0.98621 0.98670 1.00383 1.02261 1.02405 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-SGE73 AVIVIYUV 2023-03-04T00:00:00.000 0 F 0 3 Version=ES64L-G16RevC.01 State=3-A HF=-270.9236607 MP2=-272.0855174 MP3=-272.1374203 MP4D=-272.1613755 MP4DQ=-272.1302259 PUHF=-270.9381067 PMP2-0=-272.0974458 PMP3-0=-272.1458756 MP4SDQ=-272.1409307 CCSD=-272.1449449 CCSD(T)=-272.2013281 S2=2.199088 S2-1=2.127844 S2A=2.008088 RMSD=3.304e-09 PG=C01 [X(C7H10)] 0 0.4601249687 1.1394987341 -0.1346472551 0 0.4570814968 -1.1392414446 -0.1497688715 0 1.8809219945 -0.7805593959 0.1723881964 0 1.8831730631 0.7727687627 0.1819200828 0 0.0990750721 2.1569381849 -0.2127300301 0 0.0932893337 -2.1545782673 -0.2413202422 0 2.1903253565 -1.1921782708 1.1387850774 0 2.5768949802 -1.1841974529 -0.5701439529 0 2.1948498971 1.171758632 1.1528492067 0 2.5795191671 1.1833204153 -0.5564883585 0 -0.3159358301 0.002315028 -0.3136187253 0 -1.8057491712 0.006077094 -0.5858163315 0 -2.5600298136 -0.0018052842 0.7052309556 0 -2.0630816892 -0.8715146228 -1.1844422207 0 -2.0608361661 0.8924564005 -1.1723533408 0 -2.7031161295 0.9208454886 1.2521952024 0 -2.7070685301 -0.9317020015 1.2387006074