Gaussian 16 GINC-C11-33 JEK003 Step 1 - PBEPBE-GD3MBJ modQZ ES64L-G16RevC.01 6-Mar-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RPBEPBE Gen SP #P # PBEPBE/GEN 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFINE # EMPIRICALDISPERSION=GD3BJ # IOP(3/174=1000000,3/175=358940,3/177=12092,3/178=5938951) # SCF=(VSHIFT=500,NOSYM,NOVARACC,MAXCYCLE=200,CONVER=5) #SP 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 0 0 0 0 0 0 0 0 247.16636099999988 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nP0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0013,-1.4709,.0003;3.1624,1.0632,-1.0511;-1.4492,-.6295,-.7965;1.8214,-1.1625,-2.0983;2.0985,.4894,-.3374;.0355,-.6279,1.654;1.4155,-.6274,-.8573;-1.342,.4892,-1.6458;2.8747,-.5793,-2.8157;-.7511,.4936,1.9824;-2.726,-1.1678,-.5298;.9948,-.584,3.9;-.6659,1.0676,3.2604;-2.4926,1.0616,-2.2103;-3.7601,.5298,-1.9283;-3.8746,-.586,-1.0834;.9011,-1.1673,2.6291;.2083,.5346,4.2199;3.5503,.5347,-2.2916;3.6897,1.9343,-.6343;1.301,-2.0443,-2.5032;1.7938,.9118,.6308;-.3518,.914,-1.8643;3.1767,-1.0026,-3.7851;-1.4324,.9193,1.2319;-2.8152,-2.051,.1216;1.6783,-1.0108,4.6488;-1.2863,1.9424,3.5062;-2.3965,1.9341,-2.8736;-4.6597,.9813,-2.3713;-4.8644,-1.0119,-.862;1.5077,-2.0527,2.3831;.2735,.9873,5.22;4.3835,.9873,-2.8488; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/jek003/7769020/Gau-80923.inp" -scrdir="/cluster/work/users/jek003/7769020/" MEM=171000MB NPROCSHARED=40 CHK=RuCl2triPhenylphosphene_L_SPQZ #P # PBEPBE/GEN 5D 7F # GEOM=CHECK # GUESS=READ # NOSYMM # INT=ULTRAFI 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,8=11,11=2,14=-4,25=1,30=1,74=1009,75=-5,116=-2,124=41,174=1000000,175=358940,177=12092,178=5938951/1,2,3 4/5=1,9=2/1 5/5=2,6=5,7=200,10=500,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Step 1 - PBEPBE-GD3MBJ modQZ 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 27 28 29 30 31 32 33 34 31 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) 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. NBasis= 1524 RedAO= T EigKep= 4.07D-06 NBF= 1524 NBsUse= 1524 1.00D-06 EigRej= -1.00D+00 NBFU= 1524 (5D, 7F) 1 S 13 1.000 6.1520000000e+05 9.2120000000e+04 2.0950000000e+04 5.9200000000e+03 1.9220000000e+03 6.8800000000e+02 2.6500000000e+02 1.0820000000e+02 4.6220000000e+01 2.0230000000e+01 7.8590000000e+00 3.5470000000e+00 1.5640000000e+00 2.4745000000e-05 1.9246500000e-04 1.0120200000e-03 4.2726100000e-03 1.5416100000e-02 4.8597600000e-02 1.3006000000e-01 2.7451400000e-01 3.8540200000e-01 2.5593400000e-01 3.9123700000e-02 -3.6801000000e-03 2.0821100000e-03 S 13 1.000 6.1520000000e+05 9.2120000000e+04 2.0950000000e+04 5.9200000000e+03 1.9220000000e+03 6.8800000000e+02 2.6500000000e+02 1.0820000000e+02 4.6220000000e+01 2.0230000000e+01 7.8590000000e+00 3.5470000000e+00 1.5640000000e+00 -6.7220500000e-06 -5.2231100000e-05 -2.7536100000e-04 -1.1630700000e-03 -4.2428100000e-03 -1.3611400000e-02 -3.8511400000e-02 -9.0664300000e-02 -1.6658400000e-01 -1.6144700000e-01 1.4678100000e-01 5.6668200000e-01 4.1643300000e-01 S 13 1.000 6.1520000000e+05 9.2120000000e+04 2.0950000000e+04 5.9200000000e+03 1.9220000000e+03 6.8800000000e+02 2.6500000000e+02 1.0820000000e+02 4.6220000000e+01 2.0230000000e+01 7.8590000000e+00 3.5470000000e+00 1.5640000000e+00 1.8474000000e-06 1.4338000000e-05 7.5722800000e-05 3.1920500000e-04 1.1685100000e-03 3.7426700000e-03 1.0681700000e-02 2.5265700000e-02 4.7928300000e-02 4.7709600000e-02 -4.6652500000e-02 -2.3496800000e-01 -3.1133700000e-01 S 1 1.000 4.8880000000e-01 1.0000000000e+00 S 1 1.000 2.2660000000e-01 1.0000000000e+00 S 1 1.000 9.3310000000e-02 1.0000000000e+00 S 1 1.000 3.5400000000e-02 1.0000000000e+00 P 8 1.000 1.3670000000e+03 3.2400000000e+02 1.0460000000e+02 3.9370000000e+01 1.6260000000e+01 7.0560000000e+00 3.1300000000e+00 1.3940000000e+00 4.2101500000e-04 3.6098500000e-03 1.8921700000e-02 7.0556000000e-02 1.8815700000e-01 3.3870900000e-01 3.8194300000e-01 1.9526100000e-01 P 8 1.000 1.3670000000e+03 3.2400000000e+02 1.0460000000e+02 3.9370000000e+01 1.6260000000e+01 7.0560000000e+00 3.1300000000e+00 1.3940000000e+00 -1.0082700000e-04 -8.5449900000e-04 -4.5711600000e-03 -1.7032700000e-02 -4.7520400000e-02 -8.5278600000e-02 -1.0967600000e-01 -1.6118100000e-02 P 1 1.000 5.1790000000e-01 1.0000000000e+00 P 1 1.000 2.0320000000e-01 1.0000000000e+00 P 1 1.000 7.6980000000e-02 1.0000000000e+00 P 1 1.000 2.7200000000e-02 1.0000000000e+00 D 1 1.000 1.6500000000e-01 1.0000000000e+00 D 1 1.000 4.1300000000e-01 1.0000000000e+00 D 1 1.000 1.0360000000e+00 1.0000000000e+00 D 1 1.000 5.9400000000e-02 1.0000000000e+00 F 1 1.000 2.8000000000e-01 1.0000000000e+00 F 1 1.000 7.0300000000e-01 1.0000000000e+00 F 1 1.000 1.0900000000e-01 1.0000000000e+00 G 1 1.000 5.9700000000e-01 1.0000000000e+00 G 1 1.000 2.5000000000e-01 1.0000000000e+00 2 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 3 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 4 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 5 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 6 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 7 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 8 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 9.1000000000e-05 7.0400000000e-04 3.6930000000e-03 1.5360000000e-02 5.2929000000e-02 1.4704300000e-01 3.0563100000e-01 3.9934500000e-01 2.1705100000e-01 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 -1.9000000000e-05 -1.5100000000e-04 -7.8500000000e-04 -3.3240000000e-03 -1.1512000000e-02 -3.4160000000e-02 -7.7173000000e-02 -1.4149300000e-01 -1.1801900000e-01 S 1 1.000 7.3550000000e-01 1.0000000000e+00 S 1 1.000 2.9050000000e-01 1.0000000000e+00 S 1 1.000 1.1110000000e-01 1.0000000000e+00 P 3 1.000 3.4510000000e+01 7.9150000000e+00 2.3680000000e+00 5.3780000000e-03 3.6132000000e-02 1.4249300000e-01 P 1 1.000 8.1320000000e-01 1.0000000000e+00 P 1 1.000 2.8900000000e-01 1.0000000000e+00 P 1 1.000 1.0070000000e-01 1.0000000000e+00 D 1 1.000 1.8480000000e+00 1.0000000000e+00 D 1 1.000 6.4900000000e-01 1.0000000000e+00 D 1 1.000 2.2800000000e-01 1.0000000000e+00 F 1 1.000 1.4190000000e+00 1.0000000000e+00 F 1 1.000 4.8500000000e-01 1.0000000000e+00 G 1 1.000 1.0110000000e+00 1.0000000000e+00 9 S 9 1.000 3.3980000000e+04 5.0890000000e+03 1.1570000000e+03 3.2660000000e+02 1.0610000000e+02 3.8110000000e+01 1.4750000000e+01 6.0350000000e+00 2.5300000000e+00 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1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 30 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 31 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 32 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 33 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 34 S 3 1.000 8.2640000000e+01 1.2410000000e+01 2.8240000000e+00 2.0060000000e-03 1.5343000000e-02 7.5579000000e-02 S 1 1.000 7.9770000000e-01 1.0000000000e+00 S 1 1.000 2.5810000000e-01 1.0000000000e+00 S 1 1.000 8.9890000000e-02 1.0000000000e+00 P 1 1.000 2.2920000000e+00 1.0000000000e+00 P 1 1.000 8.3800000000e-01 1.0000000000e+00 P 1 1.000 2.9200000000e-01 1.0000000000e+00 D 1 1.000 2.0620000000e+00 1.0000000000e+00 D 1 1.000 6.6200000000e-01 1.0000000000e+00 F 1 1.000 1.3970000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F 68 846 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 34 34 34 1.00e+00 60 F Grimme-D3(BJ) -0.0689070880 0.000000 4.185614 0.000000 1.856540 4.919004 0.000000 2.794983 2.801568 3.560295 0.000000 2.890553 1.403670 3.748203 2.430343 0.000000 1.856509 4.467052 2.865099 4.189890 3.077370 0.000000 1.856520 2.438748 2.865283 1.411139 1.408623 2.865446 0.000000 2.890664 4.579570 1.408643 3.597217 3.680886 3.746119 3.077655 0.000000 4.120822 2.427854 4.772395 1.401524 2.808310 5.295454 2.442786 4.504508 0.000000 2.890405 4.984129 3.077478 5.100283 3.674486 1.408648 3.743589 3.675971 6.108959 0.000000 2.794871 6.318426 1.411109 4.810367 5.104881 3.561750 4.189415 2.430356 6.077830 3.601629 0.000000 4.120891 5.650269 5.294545 6.082638 4.508518 2.442758 4.776097 6.112962 6.973949 2.808343 5.814496 0.000000 4.185475 5.765845 4.466821 6.314806 4.573948 2.438721 4.915382 4.986266 7.222744 1.403629 4.858718 2.427917 0.000000 4.185672 5.772586 2.438730 4.854884 4.991352 4.917096 4.467248 1.403661 5.645055 4.575377 2.801560 7.225379 5.767682 0.000000 4.676577 6.998166 2.822276 5.834879 6.070888 5.345913 5.410386 2.434874 6.785091 4.934439 2.430425 7.603853 6.065175 1.403120 0.000000 4.120750 7.227792 2.442777 5.814454 6.114903 4.773219 5.295111 2.808356 6.968139 4.507885 1.401524 6.967453 5.647946 2.427889 1.404330 0.000000 2.795056 4.861296 4.188954 4.816155 3.602611 1.411085 3.565221 5.103888 5.821251 2.430366 4.809807 1.401562 2.801608 6.317012 6.736183 6.076812 0.000000 4.676521 6.065405 5.409802 6.738100 4.933968 2.822230 5.346502 6.067228 7.605935 2.434832 5.836721 1.404313 1.403138 6.994262 7.317632 6.786022 2.430438 0.000000 4.676610 1.403106 5.346577 2.430459 2.434873 5.410488 2.822320 4.934956 1.404332 6.063897 6.737599 6.791102 6.991839 6.066399 7.319413 7.605682 5.841963 7.319064 0.000000 5.059837 1.100224 5.745179 3.901778 2.169663 5.015378 3.432789 5.331874 3.426462 5.351907 7.127062 5.845071 5.906880 6.439406 7.690612 7.985777 5.295834 6.135351 2.173654 0.000000 2.878411 3.902603 3.532399 1.101080 3.427350 4.570556 2.174809 3.760164 2.172722 5.547319 4.569388 6.574801 6.839046 4.911552 5.707056 5.561444 5.222016 7.283168 3.428688 5.002796 0.000000 3.047603 2.173594 3.863890 3.428052 1.099377 2.551327 2.174088 3.898008 3.907681 2.911742 5.108869 3.682954 3.604115 5.144659 6.127013 6.108454 3.018762 3.941817 3.430423 2.498037 4.336289 0.000000 3.047794 3.610133 2.174130 3.014888 2.918163 3.860737 2.552092 1.099391 3.680387 3.890110 3.428077 6.106123 5.136649 2.173607 3.430446 3.907741 5.108012 6.121649 3.943733 4.345952 3.448388 3.290733 0.000000 4.962976 3.426740 5.519905 2.169676 3.908325 6.292140 3.437249 5.217274 1.100024 7.136510 6.742853 7.999845 8.287990 6.235464 7.342602 7.562672 6.807876 8.674898 2.175649 4.337710 2.499348 5.007698 4.451142 0.000000 3.047244 5.132717 2.552127 5.100169 3.887812 2.174060 3.855825 2.911036 6.097545 1.099388 3.022065 3.907726 2.173633 3.604564 3.944158 3.686569 3.428029 3.430452 6.114784 5.545147 5.495937 3.281759 3.279325 7.078648 0.000000 2.878187 6.841409 2.174762 5.216876 5.550601 3.535453 4.569821 3.427348 6.570312 3.768021 1.101079 5.562716 4.919074 3.902594 3.428665 2.172727 4.569309 5.711541 7.282138 7.665969 4.881865 5.502745 4.336291 7.229395 3.459387 0.000000 4.963121 6.244381 6.291062 6.750316 5.223934 3.437238 5.525648 7.140992 7.572084 3.908356 6.800029 1.100021 3.426790 8.290875 8.672236 7.992082 2.169742 2.175628 7.352682 6.374186 7.236118 4.455811 7.088462 8.565945 5.007740 6.462838 0.000000 5.059693 6.429073 5.015442 7.121069 5.323713 3.432796 5.739672 5.353358 7.977472 2.169663 5.294864 3.426501 1.100224 5.908485 6.135908 5.844384 3.901819 2.173675 7.680470 6.473384 7.661679 4.337923 5.547395 9.041825 2.498164 5.453439 4.337723 0.000000 5.059944 5.914532 3.432786 5.289743 5.359560 5.742552 5.015798 2.169661 5.840054 5.325672 3.901771 7.982723 6.432126 1.100224 2.173662 3.426486 7.125470 7.685101 6.136958 6.485083 5.443944 5.557393 2.498061 6.365169 4.337522 5.002787 9.047823 6.475726 0.000000 5.776102 7.933186 3.922058 6.831982 7.074809 6.390389 6.464390 3.431640 7.707173 5.871112 3.427697 8.587983 6.904708 2.174594 1.099784 2.175240 7.780944 8.206139 8.222595 8.581263 6.685929 7.117981 4.338203 8.206313 4.837601 4.337300 9.665472 6.844676 2.506435 0.000000 4.962874 8.292882 3.437243 6.800896 7.142292 5.521473 6.291678 3.908369 7.993666 5.222721 2.169694 7.562435 6.240736 3.426774 2.175654 1.100022 6.741892 7.345019 8.674351 9.050125 6.463118 7.089526 5.007756 8.555941 4.460114 2.499385 8.554333 6.372783 4.337729 2.508515 0.000000 2.878502 4.923440 4.569320 4.579766 3.769979 2.174718 3.541215 5.551041 5.573853 3.427336 5.214678 2.172801 3.902637 6.841123 7.280622 6.567939 1.101074 3.428699 5.720135 5.455414 4.890738 3.455530 5.504498 6.475749 4.336193 4.878722 2.499512 5.002830 7.666216 8.357485 7.226276 0.000000 5.776050 6.904957 6.463747 7.783071 5.870606 3.922013 6.391029 7.070883 8.590347 3.431596 6.833870 2.175213 2.174600 7.928867 8.220562 7.708110 3.427709 1.099784 8.207762 6.844030 8.360317 4.835136 7.112245 9.668537 4.338225 6.690615 2.508464 2.506430 8.575094 9.053471 8.208901 4.337342 0.000000 5.776133 2.174594 6.391120 3.427724 3.431647 6.464476 3.922100 5.871676 2.175248 7.067423 7.782539 7.713633 7.926304 6.906090 8.208187 8.590085 6.839386 8.222182 1.099781 2.506449 4.337309 4.338190 4.837127 2.508515 7.105055 8.359200 8.217341 8.570069 6.845880 9.055849 9.667939 6.699626 9.055340 0.000000 0.3553575 0.3552677 0.2108075 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= 1876 1857 1865 1872 1876 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1035.44787202829 -1035.52127376851 -0.073401740222 -1035.59856323950 -0.077289470986 -1035.59904596027 -0.000482720775 -1035.59917052201 -0.000124561736 -1035.59920563718 -0.000035115172 -1035.59921758479 -0.000011947605 -1035.59922207884 -0.000004494055 -1035.59922208 8 1.030364072597e+03 -5.229189480937e+03 1.760007149091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22413312000 LenX= 22406050364 LenY= 22402461234 Requested convergence on RMS density matrix=1.00D-05 within 200 cycles. Requested convergence on MAX density matrix=1.00D-03. Requested convergence on energy=1.00D-03. Virtual orbitals will be shifted by 0.500 hartree. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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