Gaussian 09 GINC-KIMIK2075 CBGUSER 000232774 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 177.05356099999995 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:1.3,4.3,9.1,12.4/rA:28P4OOO1NCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s7;s8;s6;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27570.inp" -scrdir="/scratch/" chk=000232774.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232774 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 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 2 3 4 5 7 8 6 13 11 14 15 9 16 17 10 18 19 20 21 22 23 24 25 12 26 27 28 1.6408 1.6624 1.4742 1.7414 1.4583 1.4509 1.493 1.0368 1.5069 1.1229 1.1158 1.5181 1.106 1.1079 1.5168 1.1097 1.1066 1.0947 1.101 1.0971 1.0956 1.1045 1.098 1.3306 1.0929 1.0807 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 5 5 5 11 11 14 2 2 2 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 6 6 12 11 11 27 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 3 4 5 4 5 5 7 8 6 13 13 11 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 27 28 28 102.0017 111.6307 106.8964 118.8397 97.523 117.8872 117.4919 117.0522 114.0387 117.0433 111.2695 108.7328 110.5848 112.4231 108.2962 110.8964 105.8182 103.559 110.5768 107.6342 112.0509 112.0643 110.6523 111.5867 100.9876 109.7361 111.8996 112.7219 109.2817 111.732 110.4404 111.584 108.1314 108.4636 106.275 111.3437 112.5318 111.5174 107.0797 107.7547 106.3141 123.0058 114.7261 122.2561 123.0505 124.1774 112.7712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 13 13 13 5 5 14 14 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 7 7 7 8 8 8 6 13 6 13 6 13 9 16 17 10 18 19 11 14 15 11 14 15 12 26 12 26 12 26 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 27 28 27 28 59.7753 -172.2874 -42.0228 77.1144 -46.0663 -173.7508 -129.3823 98.2677 125.5878 -6.7622 -2.7546 -135.1047 -163.6094 -43.4075 77.5659 72.5201 -168.4396 -53.1605 154.4008 35.6199 -82.4124 -70.5381 170.681 52.6487 152.4729 -28.7622 -87.3181 91.4468 28.375 -152.8602 -170.3773 -49.9746 67.9996 70.4292 -169.1681 -51.1939 -54.6555 65.7473 -176.2785 169.6751 -70.0929 49.2782 57.3436 177.5756 -63.0533 -66.3105 53.9215 173.2926 178.385 -1.2291 -0.2883 -179.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 136 168 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5460 LenP2D= 17526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.41D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00227 0.00344 0.00539 0.00550 0.00765 0.00993 0.01488 0.01709 0.02162 0.02741 0.03035 0.03212 0.04957 0.05191 0.05555 0.05636 0.05692 0.05708 0.05749 0.05796 0.05831 0.06458 0.09472 0.09982 0.11070 0.11628 0.11782 0.13226 0.13401 0.13476 0.13949 0.15288 0.15848 0.15901 0.15991 0.15997 0.16007 0.16017 0.16030 0.16125 0.16310 0.17809 0.21011 0.21365 0.21985 0.22046 0.22226 0.22805 0.24240 0.25046 0.30426 0.30669 0.30761 0.31322 0.31734 0.32000 0.32699 0.32810 0.32980 0.33028 0.33224 0.33617 0.33875 0.33953 0.34080 0.34212 0.34287 0.34499 0.35935 0.36055 0.37388 0.37961 0.40412 0.41670 0.41956 0.59742 0.66223 RFO step: Lambda=-7.29135488D-09. 1 2 0.00073128 0.00000035 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.30302 3.29069 2.99938 3.24428 2.81185 2.82067 2.79605 1.93033 2.86426 2.09298 2.09332 2.88591 2.09411 2.09495 2.89492 2.08442 2.09404 2.09017 2.08426 2.08471 2.09104 2.08534 2.08528 2.56317 2.07845 2.07039 2.07416 1.79033 1.90049 1.93010 2.11399 1.69152 2.01757 2.08324 2.06829 2.14222 2.06044 2.05812 1.94608 1.86989 1.92739 1.93044 1.92378 1.86386 1.85331 1.90999 1.90689 1.94877 1.94709 1.89700 1.95107 1.80130 1.90724 1.95126 1.94349 1.90391 1.92238 1.92789 1.93120 1.89706 1.89507 1.88936 1.91588 1.93751 1.93035 1.89506 1.89129 1.89272 2.16858 2.01477 2.09984 2.12470 2.12078 2.03766 1.06322 -2.95976 -0.72490 1.07723 -1.04301 3.04863 -1.82967 1.54272 2.59903 -0.31177 0.33965 -2.57114 3.00892 -1.16839 0.90673 1.34390 -2.83958 -0.81553 2.21031 0.09580 -1.92777 -1.16179 3.00689 0.98331 2.14682 -0.99668 -2.05753 1.08216 -0.00034 3.13934 3.14126 -1.04610 1.04580 1.06062 -3.12674 -1.03483 -1.06596 1.02986 3.12177 3.07225 -1.11567 0.98619 1.06264 -3.12528 -1.02342 -1.07206 1.02320 3.12507 3.12502 -0.00632 -0.01458 3.13726 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 -0.00001 -0.00005 0.00005 0.00004 0.00004 0.00004 -0.00007 0.00003 -0.00005 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00014 0.00015 0.00018 -0.00021 -0.00023 -0.00026 0.00013 0.00015 0.00011 0.00012 0.00012 0.00014 -0.00047 -0.00047 -0.00048 0.00008 0.00007 0.00008 0.00025 0.00027 0.00025 0.00022 0.00024 0.00022 -0.00031 -0.00028 -0.00036 -0.00033 -0.00031 -0.00028 -0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00005 0.00005 0.00000 0.00001 0.00001 0.00004 0.00005 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00006 0.00004 0.00002 -0.00001 -0.00009 0.00001 0.00000 0.00005 0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00027 0.00025 0.00030 -0.00025 -0.00025 -0.00029 -0.00004 0.00039 -0.00004 0.00038 -0.00002 0.00040 -0.00020 -0.00022 -0.00022 -0.00016 -0.00012 -0.00011 0.00054 0.00053 0.00051 0.00010 0.00010 0.00008 0.00004 0.00013 0.00009 0.00018 0.00002 0.00012 0.00007 0.00008 0.00005 0.00007 0.00008 0.00005 0.00012 0.00013 0.00010 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 0.00012 0.00000 0.00002 -0.00010 0.00003 -0.00004 -0.00001 0.00007 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00008 -0.00003 -0.00008 0.00011 0.00008 0.00006 0.00004 -0.00016 0.00004 -0.00005 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00041 0.00041 0.00048 -0.00046 -0.00049 -0.00055 0.00010 0.00054 0.00006 0.00050 0.00010 0.00054 -0.00067 -0.00070 -0.00070 -0.00008 -0.00006 -0.00004 0.00079 0.00080 0.00076 0.00033 0.00034 0.00030 -0.00027 -0.00015 -0.00027 -0.00015 -0.00028 -0.00017 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00009 0.00009 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00006 0.00015 0.00005 0.00003 -0.00007 3.30306 3.29065 2.99937 3.24435 2.81182 2.82067 2.79607 1.93035 2.86425 2.09298 2.09332 2.88592 2.09412 2.09495 2.89493 2.08441 2.09404 2.09017 2.08426 2.08471 2.09104 2.08534 2.08528 2.56319 2.07845 2.07039 2.07416 1.79041 1.90047 1.93002 2.11395 1.69144 2.01768 2.08332 2.06835 2.14225 2.06028 2.05816 1.94603 1.86991 1.92744 1.93044 1.92376 1.86386 1.85334 1.90999 1.90693 1.94873 1.94709 1.89698 1.95103 1.80131 1.90721 1.95129 1.94349 1.90393 1.92238 1.92788 1.93120 1.89706 1.89507 1.88937 1.91588 1.93750 1.93033 1.89507 1.89129 1.89273 2.16857 2.01479 2.09983 2.12468 2.12076 2.03770 1.06363 -2.95936 -0.72441 1.07677 -1.04349 3.04808 -1.82957 1.54326 2.59909 -0.31126 0.33975 -2.57061 3.00825 -1.16909 0.90603 1.34382 -2.83964 -0.81557 2.21110 0.09661 -1.92701 -1.16147 3.00723 0.98361 2.14656 -0.99683 -2.05779 1.08201 -0.00063 3.13917 3.14129 -1.04608 1.04583 1.06066 -3.12671 -1.03480 -1.06587 1.02995 3.12186 3.07224 -1.11567 0.98619 1.06263 -3.12529 -1.02342 -1.07213 1.02314 3.12501 3.12517 -0.00627 -0.01455 3.13720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.002822 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 2 3 4 5 7 8 6 13 11 14 15 9 16 17 10 18 19 20 21 22 23 24 25 12 26 27 28 1.7479 1.7414 1.5872 1.7168 1.488 1.4926 1.4796 1.0215 1.5157 1.1076 1.1077 1.5272 1.1082 1.1086 1.5319 1.103 1.1081 1.1061 1.1029 1.1032 1.1065 1.1035 1.1035 1.3564 1.0999 1.0956 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 1 6 5 5 5 11 11 14 2 2 2 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 6 6 12 11 11 27 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 3 4 5 4 5 5 7 8 6 13 13 11 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 27 28 28 102.5786 108.89 110.5864 121.1225 96.9167 115.5982 119.3609 118.5043 122.7399 118.0544 117.9217 111.502 107.1367 110.4311 110.6062 110.2245 106.7915 106.187 109.4346 109.2569 111.6563 111.5602 108.69 111.7879 103.207 109.2767 111.799 111.3537 109.0858 110.1441 110.4601 110.6495 108.6936 108.5793 108.2523 109.7718 111.0111 110.6008 108.579 108.363 108.4449 124.2503 115.4378 120.3119 121.7364 121.5118 116.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 13 13 13 5 5 14 14 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 7 7 7 8 8 8 6 13 6 13 6 13 9 16 17 10 18 19 11 14 15 11 14 15 12 26 12 26 12 26 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 27 28 27 60.918 -169.5819 -41.5335 61.7206 -59.76 174.6736 -104.8321 88.3916 148.9134 -17.8629 19.4606 -147.3157 172.3983 -66.9438 51.9516 76.9999 -162.6959 -46.7265 126.6413 5.489 -110.4533 -66.5658 172.2819 56.3396 123.0038 -57.1055 -117.8877 62.003 -0.0196 179.8711 179.981 -59.9373 59.9202 60.7691 -179.1492 -59.2916 -61.0753 59.0064 178.864 176.027 -63.9232 56.5048 60.8848 -179.0654 -58.6374 -61.4245 58.6252 179.0532 179.0505 -0.3622 -0.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 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 0 177.05356099999995 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:1.3,4.3,9.1,12.4/rA:28P4OOO1NCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s7;s8;s6;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640808 0.000000 1.662356 2.567108 0.000000 1.474160 2.578499 2.701981 0.000000 1.741358 2.717617 2.560028 2.758051 0.000000 2.716489 3.876712 3.712253 3.040310 1.492959 0.000000 2.651011 1.458262 3.045219 3.902453 3.033167 4.402960 0.000000 2.657482 3.227099 1.450851 3.197270 3.948193 4.992854 3.847062 0.000000 3.877038 2.338658 4.200202 4.900189 4.517377 5.828513 1.518137 4.607183 0.000000 3.251375 4.189849 2.454544 3.133424 4.571935 5.237849 5.106341 1.516765 5.899675 0.000000 3.984349 4.813864 4.936486 4.446219 2.438164 1.506884 5.013415 6.309504 6.405039 6.690782 0.000000 5.171987 6.116061 6.038820 5.463127 3.659658 2.495159 6.337044 7.387521 7.732489 7.617165 1.330649 0.000000 2.397684 3.311877 2.540280 3.560631 1.036765 2.103994 3.280754 3.988572 4.796345 4.729991 2.754592 3.839181 0.000000 2.767903 3.826994 4.097997 2.598012 2.160749 1.122947 4.634436 5.203771 5.918005 5.288715 2.143395 2.991483 3.027901 0.000000 3.172658 4.596554 3.821008 3.312007 2.178243 1.115787 5.183198 5.005520 6.638824 5.013256 2.171426 2.683323 2.460403 1.785798 0.000000 2.789973 2.117450 2.561197 4.194805 3.055551 4.539593 1.106039 3.387138 2.188343 4.778133 5.196121 6.471260 2.966138 4.979879 5.146533 0.000000 3.013451 2.081568 3.678615 4.236244 2.812259 4.037401 1.107930 4.714574 2.189959 5.881066 4.339455 5.646778 3.088447 4.317587 4.950745 1.820776 0.000000 3.519551 3.997869 1.987486 4.239618 4.522511 5.647020 4.282467 1.109691 4.991585 2.188047 6.867940 7.913461 4.315850 6.022198 5.590132 3.570242 5.159901 0.000000 2.843774 2.850508 2.100946 3.338141 4.343667 5.470832 3.509275 1.106636 3.940141 2.195881 6.746014 7.914084 4.528118 5.545145 5.667523 3.243377 4.506548 1.807506 0.000000 4.773307 3.319378 4.978891 5.897214 5.143533 6.474611 2.175749 5.452468 1.094726 6.825564 6.859243 8.161401 5.285037 6.666853 7.314524 2.618438 2.520790 5.681954 4.842970 0.000000 4.132759 2.496159 4.798870 4.899940 4.852625 5.992937 2.164385 5.176588 1.101048 6.305923 6.545000 7.860368 5.326049 5.888666 6.880266 3.092833 2.574008 5.728180 4.429749 1.777901 0.000000 4.099062 2.662846 4.130603 5.030298 5.038130 6.389492 2.175717 4.188740 1.097094 5.492750 7.142179 8.469567 5.270791 6.463571 7.084121 2.498446 3.106675 4.499906 3.367295 1.778418 1.758685 0.000000 4.273678 5.023236 3.401333 4.091889 5.647936 6.331185 5.902287 2.170358 6.513721 1.095568 7.786299 8.702828 5.773304 6.351034 6.081143 5.544492 6.765682 2.528566 2.595316 7.427349 6.922078 5.949693 0.000000 3.027226 3.982038 2.836074 2.439313 4.484207 4.962414 5.142592 2.191930 5.911085 1.104544 6.456363 7.372240 4.873015 4.785456 4.805211 5.046014 5.847690 3.121042 2.541883 6.920016 6.129329 5.585583 1.769493 0.000000 3.543001 4.773136 2.661553 3.444572 4.516386 5.000210 5.611364 2.174334 6.593423 1.097959 6.430258 7.217491 4.546537 5.174478 4.557988 5.187587 6.260366 2.568053 3.108749 7.468857 7.052103 6.291855 1.771837 1.762627 0.000000 4.104995 4.570233 5.084350 4.784726 2.548420 2.200677 4.519882 6.485432 5.824672 7.080576 1.092940 2.125440 2.835440 2.746305 3.081075 4.789668 3.676136 7.010326 6.793141 6.152941 5.952733 6.669021 8.166937 6.879774 6.946279 0.000000 6.100488 6.899450 6.964996 6.458526 4.523004 3.495467 6.977249 8.348694 8.320614 8.653241 2.122982 1.080692 4.632291 3.955843 3.751803 7.135576 6.171770 8.836818 8.844756 8.642588 8.430710 9.134307 9.742176 8.423558 8.262415 2.503413 0.000000 5.480480 6.629732 6.269649 5.570055 4.121008 2.783086 7.005138 7.533842 8.434326 7.559154 2.133599 1.080169 4.291515 3.180410 2.557652 7.082707 6.428651 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49900 -18.78437 -18.78178 -18.73282 -14.01071 -9.95730 -9.95546 -9.93817 -9.90589 -9.88994 -9.88837 -9.88189 -6.47631 -4.69293 -4.69169 -4.69082 -1.00670 -0.94873 -0.92135 -0.83154 -0.71534 -0.69771 -0.68737 -0.61883 -0.58408 -0.57147 -0.52556 -0.51163 -0.48121 -0.47022 -0.44385 -0.42995 -0.41273 -0.40221 -0.39395 -0.38498 -0.37368 -0.36049 -0.34906 -0.34503 -0.34035 -0.32768 -0.32322 -0.31267 -0.30644 -0.29411 -0.26541 -0.25597 -0.25462 -0.24089 -0.23700 -0.21268 -0.02998 0.00412 0.04208 0.05745 0.07331 0.08241 0.09181 0.10168 0.10532 0.11416 0.12252 0.13042 0.13175 0.13714 0.14512 0.16077 0.16440 0.17001 0.17773 0.18207 0.18317 0.19020 0.19682 0.19888 0.20893 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2.854253 4.171161 4.720671 1.801206 0.000000 3.642352 4.039827 2.048640 4.561649 4.592684 5.994243 4.282064 1.103025 5.400834 2.195097 7.025603 8.053424 4.382980 6.254618 6.298337 3.498399 4.869680 0.000000 2.911129 2.751302 2.132595 3.654707 4.325673 5.656656 3.302535 1.108120 4.159542 2.193394 6.630025 7.838790 4.462218 5.667426 6.215912 2.819944 4.157062 1.801091 0.000000 4.936600 3.388771 5.325486 6.084209 5.278818 6.225425 2.172331 5.635131 1.106068 6.960891 6.053558 7.106361 5.338319 6.423778 7.221540 2.542266 2.543031 5.921978 4.892049 0.000000 4.282242 2.654742 5.214850 5.069622 4.772053 5.449660 2.173996 5.627517 1.102944 6.701971 5.331022 6.514064 5.168335 5.372403 6.529999 3.105969 2.533060 6.221621 4.872954 1.794956 0.000000 4.368635 2.657540 4.799067 5.223204 5.275291 6.293696 2.176573 4.755425 1.103183 5.872260 6.492698 7.724836 5.543957 6.248047 7.283637 2.539065 3.107409 5.230269 3.808136 1.793865 1.787645 0.000000 4.414972 4.927651 3.455105 4.453059 5.827326 6.965738 5.764618 2.172108 6.645534 1.106530 8.243059 9.375271 5.993399 6.846257 7.215752 5.303084 6.512467 2.541368 2.540911 7.423393 7.254808 6.202416 0.000000 3.127538 3.930164 2.808092 2.757867 4.621362 5.549158 5.091309 2.185590 6.051383 1.103515 6.889175 8.053650 5.036239 5.261308 5.827647 4.949711 5.713580 3.111648 2.540324 6.975735 6.434638 5.773705 1.794505 0.000000 3.813528 4.912867 2.744001 3.875129 4.870882 5.891623 5.770022 2.180383 6.956888 1.103482 7.269003 8.262178 4.966489 5.886468 5.915973 5.361350 6.247304 2.538239 3.108588 7.727283 7.500957 6.789163 1.792044 1.790520 0.000000 3.938569 4.069863 5.199306 4.611270 2.792788 2.222424 4.057903 6.504371 4.817335 7.346127 1.099868 2.134322 3.222887 2.597896 3.123098 4.861255 3.165710 7.099399 6.489850 5.231042 4.429565 5.757886 8.342021 7.018699 7.582917 0.000000 6.012342 6.441588 6.996803 6.646112 4.475043 3.540139 6.271890 8.437284 7.078654 9.245185 2.145564 1.095601 4.541680 4.171537 3.756644 6.895189 5.241381 8.879965 8.615525 7.278619 6.742977 8.089104 10.301301 9.005264 9.257699 2.487884 0.000000 5.518348 6.435881 6.336383 6.008422 3.897114 2.801125 6.530899 7.818822 7.630816 8.420343 2.144934 1.097601 3.929461 3.545031 2.462202 7.004308 5.611046 8.247391 8.215666 7.988306 7.435532 8.531569 9.516642 8.205855 8.238345 3.119328 1.867502 0.000000 0.9378302 0.4822611 0.3679092 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 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 28 28 28 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5440 LenP2D= 17359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -896.676896071617 -896.619644349127 0.057251722490 -896.961954649653 -0.342310300526 -897.032678647033 -0.070723997380 -897.149732024781 -0.117053377748 -897.155848239435 -0.006116214654 -897.156552957932 -0.000704718497 -897.156650335911 -0.000097377979 -897.156653336354 -0.000003000443 -897.156704209118 -0.000050872764 -897.156704173869 0.000000035250 -897.156704483557 -0.000000309689 -897.156704564114 -0.000000080556 -897.156704575245 -0.000000011131 -897.156704575740 -0.000000000495 -897.156704575813 -0.000000000074 -897.156704575803 0.000000000010 -897.156704576 17 8.943546081895e+02 -3.906439861061e+03 1.217094102248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64643640e-01 4.60232785e-01 -1.34953258e+00 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 15 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036085502 0.043547396 -0.082633278 0.009572809 0.025354771 0.017197084 0.003912504 -0.005404615 -0.025651493 0.000293611 -0.076187598 0.097739714 -0.005022988 -0.016072785 -0.000099370 -0.004280251 0.001366825 0.007398782 -0.001248537 0.017293626 0.002255070 0.019071032 0.000575448 -0.015636125 0.002159919 0.006212692 0.001979178 0.000214615 -0.009156759 0.010597384 0.016329691 0.005800030 0.002421308 -0.022981146 -0.007916435 -0.006423494 0.004054646 0.003528008 0.008643429 0.005547661 0.003741503 -0.009364547 -0.000410133 0.003433918 0.001446241 -0.001164138 0.000315616 -0.001309844 0.001905002 0.000199145 -0.003218734 0.005250428 -0.000987344 0.006232491 0.001928468 -0.000266361 0.001278296 -0.001124985 0.005527701 -0.004559825 -0.003425068 -0.000156467 0.000917893 0.004238558 -0.002097593 -0.002004912 0.007383317 0.000079417 -0.001364026 -0.000241116 0.003112920 -0.000791817 -0.001253745 -0.001143323 -0.005252055 -0.001627903 0.003408363 0.000743264 -0.008646742 0.008187207 -0.001851355 0.005649995 -0.012295304 0.001310738 0.097739714 0.019037992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.189495447069 -897.189503806073 -0.000008359003 -897.189503702614 0.000000103459 -897.189503830174 -0.000000127560 -897.189503837382 -0.000000007208 -897.189503838608 -0.000000001227 -897.189503838736 -0.000000000128 -897.189503838716 0.000000000020 -897.189503838728 -0.000000000013 -897.189503839 9 8.933518086699e+02 -3.858377835750e+03 1.193800240468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.501401 -18.787995 -18.782104 -18.736207 -14.017730 -9.957829 -9.957716 -9.944309 -9.914710 -9.903416 -9.894498 -9.886283 -6.470745 -4.687496 -4.686709 -4.686360 -0.961243 -0.919711 -0.876157 -0.830415 -0.714751 -0.691869 -0.683845 -0.626929 -0.579453 -0.563676 -0.530958 -0.513405 -0.480599 -0.460576 -0.441936 -0.422513 -0.411436 -0.400783 -0.398615 -0.388067 -0.369218 -0.359149 -0.343874 -0.342278 -0.335727 -0.326297 -0.325252 -0.321753 -0.302509 -0.289457 -0.252142 -0.249718 -0.243247 -0.240456 -0.228118 -0.214631 -0.046797 -0.028354 0.018975 0.044062 0.057590 0.076333 0.079044 0.092694 0.101378 0.107041 0.112904 0.123828 0.125390 0.131231 0.137399 0.159159 0.160518 0.162576 0.163393 0.169768 0.174345 0.179665 0.187577 0.192071 0.194581 0.203385 0.219286 0.248977 0.255639 0.268807 0.274170 0.277750 0.280339 0.286290 0.289039 0.304366 0.306544 0.314111 0.324433 0.341483 0.357359 0.369673 0.375757 0.390451 0.408992 0.426001 0.445385 0.471225 0.472808 0.511361 0.537779 0.561569 0.568496 0.588973 0.627117 0.658696 0.686873 0.738428 0.747263 0.771688 0.798384 0.812171 0.817949 0.840355 0.869150 0.877111 0.899567 0.906449 0.951511 0.959630 0.969818 0.982906 1.012473 1.029611 1.040836 1.059819 1.070430 1.077956 1.084413 1.097635 1.118148 1.153695 1.161903 1.165843 1.211467 1.259254 1.287299 1.298615 1.364741 1.541072 1.592550 1.731781 4.641792 4.736156 4.771164 6.240313 22.368475 22.472102 22.501612 22.577484 22.617135 22.621147 22.676418 31.446274 41.449153 41.510897 41.540205 166.601864 106.133475 29.117971 29.117808 29.118801 22.047701 15.960496 15.960252 15.959296 15.957160 15.957216 15.956697 15.956727 15.609067 14.674173 14.676597 14.674210 2.449424 2.658177 2.713326 2.031305 1.602669 1.577116 1.566982 1.659251 1.725404 1.535401 1.753176 1.311486 1.446465 1.604535 1.237197 1.035975 1.320721 1.296686 1.260161 1.457292 1.488554 1.499965 1.295739 1.367313 1.684104 1.305194 1.309805 1.177904 1.658699 2.003471 2.159149 2.002954 1.411776 2.038791 2.289492 1.862601 2.488731 2.225506 2.486974 2.180036 2.251111 1.179735 1.671213 1.562913 1.610770 1.070634 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74224 1.22733 0.95388 1.02728 1.03551 0.22326 1.82923 1.82923 1.83064 0.16582 0.16539 0.16484 0.55129 0.55286 0.57356 0.30408 0.27474 0.13104 1.13248 0.85931 0.94059 0.96586 1.28644 0.96875 1.12988 0.51263 0.28439 0.41233 1.13245 0.85936 0.93918 0.95214 0.97992 1.29788 1.11464 0.27562 0.53040 0.45473 1.13273 0.85903 0.96734 1.00726 1.18453 1.12472 1.00363 0.49707 0.45486 0.37969 1.15915 0.83136 0.79912 0.81168 0.93287 1.21435 0.96135 0.23899 0.54670 0.27530 1.17432 0.81428 0.73509 0.64878 0.78754 0.91035 0.93780 0.03913 0.13033 0.20707 1.17445 0.81423 0.74823 0.60276 0.96259 0.78868 0.81863 0.17888 0.03337 0.10293 1.17447 0.81422 0.75022 0.60079 0.65967 0.94119 0.96272 0.04466 0.12492 0.17465 1.17423 0.81436 0.72747 0.67705 0.93534 0.86512 0.91457 0.23577 0.12585 0.18857 1.17423 0.81441 0.72750 0.67767 0.91432 0.88201 0.92346 0.18935 0.14446 0.20694 1.17453 0.81418 0.76672 0.43078 0.88408 0.90283 0.77632 -0.00278 0.08436 0.18695 1.17447 0.81433 0.75707 0.58106 0.90377 0.92150 0.78035 0.14737 0.23396 0.25056 0.48565 0.16352 0.50625 0.23715 0.51295 0.26168 0.51550 0.26932 0.51376 0.27119 0.51516 0.26239 0.51334 0.26661 0.50723 0.28780 0.50822 0.25761 0.50852 0.25986 0.50694 0.28558 0.50581 0.22964 0.50837 0.26293 0.51370 0.25696 0.51242 0.26694 0.51192 0.27013 Mulliken charges: 1 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 P O O O N C C C C C C C H H H H H H H H H H H H H H H H 1.417801 -0.492654 -0.536330 -0.610841 -0.770882 -0.384701 -0.224754 -0.247497 -0.658332 -0.654341 -0.017975 -0.564442 0.350826 0.256597 0.225368 0.215177 0.215047 0.222456 0.220053 0.204969 0.234165 0.231623 0.207478 0.264547 0.228692 0.229348 0.220648 0.217955 0.00000 -8.60407221e-02 8.34666844e-01 -1.57210322e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2187 2.1215 -3.9959 4.5294 -68.8558 -77.7544 -88.3065 1.1766 -1.7188 1.9109 9.4498 0.5511 -10.0009 1.1766 -1.7188 1.9109 -3.8450 17.5285 3.0356 -12.1302 -8.8873 -9.6566 -12.2554 6.2655 -3.9869 -3.7279 -2488.8707 -1236.2995 -370.5030 -7.2992 -15.2669 48.7827 -0.7035 -75.1031 6.7557 -625.8679 -514.6395 -282.2195 13.4213 -19.3076 19.3724 0 -897.1895038 2.767E-9 8.221E-6 7.0256711,0.4097648,-7.435436,0.8747483,-1.2779151,1.4207157 C01 [X(C7H16N1O3P1)] -0.0860407 0.8346668 -1.5721032 @ 0.000010142 -0.000001376 -0.000026053 0.000008349 0.000018863 -0.000013912 -0.000003785 -0.000010722 0.000027240 0.000005070 -0.000009980 0.000022550 -0.000021385 0.000011177 -0.000010424 0.000008937 0.000000903 0.000001079 -0.000013440 -0.000013103 0.000013943 0.000000765 0.000005250 -0.000007393 0.000004216 0.000005835 -0.000010750 0.000000831 0.000001462 0.000005078 -0.000001366 -0.000003964 0.000003390 -0.000009091 -0.000006329 0.000000506 0.000014139 -0.000008936 -0.000000081 -0.000003785 0.000002583 0.000005252 -0.000000780 -0.000000427 0.000006774 0.000000966 -0.000000006 -0.000005218 0.000000723 0.000000866 -0.000007434 0.000000706 -0.000001491 0.000002030 -0.000002164 0.000000347 0.000000900 -0.000003832 0.000000290 -0.000009710 -0.000002071 0.000001552 -0.000007832 -0.000002275 0.000003782 -0.000009043 -0.000000351 0.000002754 0.000006070 0.000001309 0.000004701 0.000007370 -0.000000043 0.000002222 0.000008137 0.000000554 -0.000000663 -0.000004021 0.000003641 -0.000002040 -0.000001492 0.000004020 -0.000003549 0.000003044 177.05356099999995 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:1.3,4.3,9.1,12.4/rA:28P4OOO1NCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s7;s8;s6;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000232774 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H16NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.05356099999995 0 1 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:1.3,4.3,9.1,12.4/rA:28P4OOO1NCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s7;s8;s6;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28329.inp" -scrdir="/scratch/" chk=000232774-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232774 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 31 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000033 0.066495 0.023172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.799933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.0362673723 160 364 160 52 52 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 28 28 28 1.00e+00 60 F 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 0 177.05356099999995 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:1.3,4.3,9.1,12.4/rA:28P4OOO1NCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s7;s8;s6;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.747884 0.000000 1.741358 2.722706 0.000000 1.587202 2.714894 2.899773 0.000000 1.716799 2.848290 2.588391 2.796649 0.000000 2.807890 3.882757 3.956912 3.239788 1.479608 0.000000 2.796344 1.487969 3.253968 4.088476 3.261538 4.390726 0.000000 2.782281 3.247137 1.492632 3.534261 4.019307 5.352857 3.825140 0.000000 4.071551 2.411061 4.648281 5.086792 4.646079 5.586143 1.527158 4.939947 0.000000 3.427976 4.201943 2.504436 3.512536 4.776337 5.884705 5.108052 1.531927 6.151432 0.000000 3.909982 4.488823 5.053678 4.508819 2.476004 1.515700 4.617420 6.460868 5.602980 7.189774 0.000000 5.152011 5.806320 6.122891 5.731999 3.576848 2.539920 5.807506 7.582030 6.780506 8.300863 1.356373 0.000000 2.374952 3.363549 2.574451 3.653115 1.021490 2.155958 3.407360 4.049707 4.875852 4.970633 2.847558 3.698186 0.000000 2.764044 3.787637 4.218497 2.663872 2.093238 1.107557 4.600548 5.455945 5.645891 5.793709 2.169253 3.246837 3.007656 0.000000 3.467179 4.798955 4.319241 3.750006 2.135559 1.107735 5.323724 5.732523 6.604473 6.110563 2.164550 2.663275 2.520087 1.778376 0.000000 3.087054 2.130575 2.906275 4.506601 3.595675 4.923922 1.108158 3.287173 2.193012 4.730929 5.274401 6.386589 3.486491 5.256150 5.720870 0.000000 2.966147 2.128638 3.560284 4.327643 2.805276 3.780629 1.108597 4.467202 2.192142 5.737430 3.743635 4.843979 2.854253 4.171162 4.720671 1.801206 0.000000 3.642352 4.039826 2.048639 4.561649 4.592684 5.994243 4.282064 1.103025 5.400834 2.195098 7.025603 8.053424 4.382979 6.254619 6.298337 3.498398 4.869680 0.000000 2.911129 2.751302 2.132595 3.654707 4.325673 5.656656 3.302535 1.108120 4.159542 2.193394 6.630025 7.838790 4.462218 5.667426 6.215912 2.819943 4.157061 1.801091 0.000000 4.936600 3.388771 5.325486 6.084209 5.278818 6.225426 2.172330 5.635131 1.106069 6.960890 6.053558 7.106362 5.338319 6.423779 7.221540 2.542267 2.543030 5.921977 4.892049 0.000000 4.282241 2.654742 5.214850 5.069622 4.772053 5.449660 2.173996 5.627516 1.102943 6.701970 5.331022 6.514064 5.168334 5.372403 6.529999 3.105970 2.533059 6.221620 4.872953 1.794956 0.000000 4.368636 2.657540 4.799067 5.223204 5.275292 6.293696 2.176573 4.755425 1.103183 5.872260 6.492698 7.724837 5.543957 6.248048 7.283637 2.539066 3.107409 5.230269 3.808136 1.793865 1.787645 0.000000 4.414972 4.927651 3.455105 4.453059 5.827325 6.965738 5.764617 2.172107 6.645533 1.106530 8.243058 9.375270 5.993398 6.846257 7.215752 5.303083 6.512466 2.541368 2.540910 7.423393 7.254807 6.202415 0.000000 3.127537 3.930164 2.808092 2.757867 4.621361 5.549157 5.091309 2.185590 6.051382 1.103515 6.889175 8.053649 5.036238 5.261308 5.827647 4.949711 5.713579 3.111648 2.540324 6.975735 6.434638 5.773705 1.794506 0.000000 3.813527 4.912866 2.744000 3.875129 4.870881 5.891623 5.770021 2.180382 6.956888 1.103482 7.269003 8.262177 4.966488 5.886468 5.915973 5.361349 6.247303 2.538239 3.108588 7.727282 7.500956 6.789162 1.792044 1.790521 0.000000 3.938569 4.069864 5.199306 4.611270 2.792788 2.222424 4.057904 6.504372 4.817335 7.346127 1.099867 2.134322 3.222888 2.597896 3.123098 4.861256 3.165711 7.099399 6.489850 5.231043 4.429565 5.757887 8.342021 7.018699 7.582916 0.000000 6.012342 6.441589 6.996803 6.646112 4.475043 3.540139 6.271891 8.437284 7.078654 9.245185 2.145564 1.095602 4.541681 4.171537 3.756644 6.895190 5.241382 8.879965 8.615526 7.278620 6.742978 8.089104 10.301301 9.005263 9.257699 2.487884 0.000000 5.518348 6.435882 6.336384 6.008422 3.897114 2.801125 6.530899 7.818822 7.630816 8.420342 2.144934 1.097600 3.929462 3.545030 2.462202 7.004308 5.611046 8.247390 8.215666 7.988306 7.435532 8.531570 9.516642 8.205855 8.238345 3.119328 1.867502 0.000000 C7H16NO3P C1 1 C1 1 C1 1 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 0 177.05356099999995 AuxInfo=1/0/N:12,9,10,11,7,8,6,5,4,2,3,1/E:(2,3)(5,6)(10,11)/CRV:1.3,4.3,9.1,12.4/rA:28P4OOO1NCCCCCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s2;s3;s7;s8;s6;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9378302 0.4822611 0.3679092 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28740 LenC2= 5440 LenP2D= 17359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -896.704500339575 -896.439172499996 0.265327839579 -896.834492279538 -0.395319779542 -896.135005696843 0.699486582695 -897.167746581832 -1.032740884988 -897.182646491316 -0.014899909485 -897.189061900414 -0.006415409097 -897.189384887801 -0.000322987387 -897.189425026415 -0.000040138614 -897.189429577344 -0.000004550929 -897.189567572695 -0.000137995350 -897.189567651383 -0.000000078688 -897.189567994654 -0.000000343271 -897.189568163986 -0.000000169332 -897.189568209166 -0.000000045181 -897.189568210542 -0.000000001376 -897.189568210659 -0.000000000117 -897.189568210669 -0.000000000011 -897.189568211 18 8.933515496288e+02 -3.858377371339e+03 1.193799986127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048467. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.46D-15 1.15D-09 XBig12= 1.65D+02 4.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 4.32D+01 1.52D+00. 84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 1.01D-01 5.19D-02. 84 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 2.92D-05 6.14D-04. 45 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 1.87D-09 6.12D-06. 5 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 1.31D-13 6.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.546 1.485 116.191 6.264 -2.059 92.506 214.098 8.613 177.898 18.785 -8.452 182.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT987.500S 2017-12-15T08:54:43.000+01:00 -76.50141 -18.78801 -18.78210 -18.73624 -14.01772 -9.95783 -9.95772 -9.94430 -9.91471 -9.90341 -9.89450 -9.88629 -6.47075 -4.68750 -4.68672 -4.68637 -0.96125 -0.91971 -0.87617 -0.83041 -0.71475 -0.69187 -0.68385 -0.62693 -0.57945 -0.56368 -0.53096 -0.51340 -0.48060 -0.46058 -0.44194 -0.42251 -0.41144 -0.40078 -0.39861 -0.38807 -0.36922 -0.35915 -0.34388 -0.34228 -0.33573 -0.32630 -0.32525 -0.32175 -0.30251 -0.28947 -0.25215 -0.24972 -0.24325 -0.24047 -0.22813 -0.21463 -0.04680 -0.02836 0.01896 0.04405 0.05752 0.07634 0.07904 0.09268 0.10136 0.10705 0.11291 0.12382 0.12539 0.13123 0.13740 0.15915 0.16052 0.16257 0.16339 0.16977 0.17434 0.17967 0.18758 0.19207 0.19457 0.20339 0.21931 0.24894 0.25566 0.26880 0.27419 0.27776 0.28035 0.28630 0.28903 0.30436 0.30653 0.31412 0.32442 0.34148 0.35737 0.36968 0.37575 0.39045 0.40896 0.42601 0.44536 0.47120 0.47278 0.51137 0.53777 0.56154 0.56842 0.58894 0.62714 0.65866 0.68688 0.73841 0.74725 0.77169 0.79838 0.81219 0.81794 0.84036 0.86914 0.87710 0.89956 0.90645 0.95150 0.95963 0.96982 0.98290 1.01246 1.02960 1.04084 1.05982 1.07043 1.07796 1.08442 1.09763 1.11815 1.15370 1.16190 1.16583 1.21146 1.25925 1.28728 1.29861 1.36473 1.54106 1.59251 1.73171 4.64178 4.73613 4.77114 6.24030 22.36848 22.47210 22.50161 22.57749 22.61714 22.62114 22.67642 31.44629 41.44915 41.51087 41.54020 166.60185 1-A. Mulliken charges: 1 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 P O O O N C C C C C C C H H H H H H H H H H H H H H H H 1.417076 -0.492503 -0.536201 -0.610676 -0.770718 -0.384585 -0.224830 -0.247453 -0.658354 -0.654288 -0.017979 -0.564408 0.350816 0.256578 0.225333 0.215200 0.215065 0.222449 0.220069 0.204979 0.234172 0.231627 0.207468 0.264551 0.228686 0.229339 0.220653 0.217935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O N C C C C C C C 1.417076 -0.492503 -0.536201 -0.610676 -0.419903 0.097327 0.205435 0.195065 0.012424 0.046417 0.211360 -0.125820 0.00000 -2.01674127e-01 7.98735375e-01 -1.58002856e+00 1.49546450e+02 1.48473728e+00 1.16191319e+02 6.26366384e+00 -2.05916809e+00 9.25056939e+01 -7.2511 -2.4662 -0.0023 -0.0022 0.0012 9.6830 23.7209 31.9286 38.2196 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2406 31.8262 38.1259 52.9403 63.8553 80.6349 93.4459 130.3161 139.7078 189.5882 206.4018 235.8772 252.0174 272.9955 286.8083 309.9404 344.2938 381.5843 405.4265 457.2808 467.0899 500.3236 610.1761 631.4518 671.9437 792.8694 809.2778 814.3034 866.1612 878.8400 912.5848 948.7537 961.2186 1004.5786 1016.0986 1022.9604 1058.6663 1094.6402 1097.6062 1107.4850 1133.1799 1137.9171 1146.7858 1231.2535 1251.9698 1268.1059 1277.0035 1328.3032 1346.6929 1353.4398 1394.1744 1394.7920 1395.7423 1428.0309 1457.2217 1460.5552 1467.9158 1468.7615 1479.1750 1487.3823 1491.6037 1656.7244 2967.9466 2978.4594 2987.2661 2992.5108 2994.3088 3027.2719 3036.2806 3072.2928 3085.5327 3086.8488 3090.9243 3105.4721 3108.0958 3108.7147 3197.9881 3566.2641 3.6549 3.0137 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