Gaussian 09 GINC-KIMIK2035 CBGUSER 000262076 EM64L-G09RevD.01 7-Mar-2018 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 168.10849999999994 0 1 AuxInfo=1/0/N:11,13,9,10,7,8,6,12,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2s3;s3;;s5;s5;s6s7;s6s8;s6;s1s3;s12;s7;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12057.inp" -scrdir="/scratch/" chk=000262076.chk nprocshared=4 mem=7GB #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 000262076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 12 4 4 5 12 7 8 9 10 11 9 14 10 15 16 17 18 19 20 13 21 22 23 1.2058 1.188 1.3623 1.4633 1.4697 1.4037 1.4034 1.4047 1.4048 1.4934 1.395 1.0897 1.3948 1.0909 1.0889 1.0891 1.0985 1.0983 1.1008 1.4917 1.1023 1.1026 1.1019 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 4 4 5 2 3 3 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 18 18 19 1 1 3 12 12 12 21 21 22 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 5 12 12 3 7 8 8 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 3 13 13 21 22 23 22 23 23 123.7887 117.5156 118.6938 119.662 119.2484 120.0181 120.7309 119.4351 120.297 120.2631 119.3614 120.5845 120.0513 119.3443 120.4205 120.2218 120.5491 119.9792 119.4717 120.5782 119.9712 119.4504 112.3614 112.4271 110.638 106.8807 107.0914 107.1311 118.5238 125.1154 116.3607 110.5271 112.3717 112.279 107.5943 107.589 106.2031 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 5 12 4 4 12 12 4 4 5 5 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 14 14 5 5 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 4 4 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 2 2 7 8 7 8 1 13 1 13 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 18 19 20 18 19 20 6 16 6 16 6 17 6 17 21 22 23 21 22 23 -0.8604 179.6398 51.4187 -127.9938 -129.087 51.5005 172.2959 -7.7923 -7.2301 172.6816 -179.212 0.1722 0.1962 179.5804 179.4625 -1.8688 0.0588 178.7276 -0.0437 179.9306 -179.2448 0.7295 0.3033 -179.5208 179.5047 -0.3194 -149.9791 -29.3506 90.3823 30.8264 151.4549 -88.8122 -0.2027 179.8228 -179.5903 0.4353 -0.3098 179.5152 -178.9813 0.8437 0.227 -119.9816 120.3665 -179.6782 60.1132 -59.5387 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-06 116 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4515 LenP2D= 15665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.91D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00748 0.00837 0.00854 0.00876 0.01068 0.01546 0.01725 0.02027 0.02060 0.02074 0.02090 0.02097 0.02110 0.02116 0.02266 0.03565 0.07147 0.07272 0.07289 0.07619 0.10700 0.15890 0.15999 0.16000 0.16000 0.16002 0.16009 0.16024 0.16136 0.16335 0.16563 0.21988 0.23012 0.24077 0.24516 0.24994 0.24997 0.25064 0.28103 0.32286 0.33201 0.33341 0.33437 0.33476 0.33608 0.33844 0.33863 0.34698 0.34778 0.34901 0.34933 0.35384 0.36665 0.38628 0.40751 0.41682 0.42098 0.45015 0.45584 0.45894 0.48284 0.65928 0.99911 RFO step: Lambda=-1.72534395D-06. 1 2 3 0.00132978 0.00000119 0.00000000 0.00000435 0.00000430 0.00000430 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.37053 2.38952 2.73917 2.73265 2.73015 2.67331 2.67393 2.68101 2.68226 2.86771 2.66369 2.06644 2.66164 2.06627 2.07141 2.07140 2.08627 2.08608 2.09284 2.86777 2.07902 2.08434 2.08386 2.15739 1.98542 2.13965 2.00925 2.09199 2.09292 2.09809 2.06201 2.11101 2.10996 2.08494 2.10059 2.09765 2.08696 2.09444 2.10169 2.11795 2.08431 2.08093 2.11639 2.08526 2.08154 1.94703 1.94807 1.93476 1.88685 1.87136 1.87228 2.09009 2.15662 2.03648 1.87886 1.94419 1.94530 1.91693 1.91751 1.86139 -0.02211 -3.12385 0.94455 -2.17647 -2.24033 0.92184 3.12913 -0.01583 0.02692 -3.11804 -3.12548 0.01955 -0.00452 3.14051 3.12971 -0.02629 0.00877 3.13595 0.00505 -3.13561 -3.11548 0.02705 -0.00070 3.14137 3.11984 -0.02127 -2.62465 -0.51166 1.57436 0.53859 2.65157 -1.54559 -0.00247 3.13819 3.13568 -0.00684 -0.00614 3.13497 -3.13326 0.00785 0.00996 -2.09257 2.11388 -3.12812 1.05253 -1.02421 0.00019 0.00004 0.00036 0.00001 0.00053 -0.00001 -0.00008 0.00006 0.00004 0.00007 0.00011 0.00002 0.00011 0.00002 0.00005 0.00005 0.00002 0.00002 0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00058 -0.00019 0.00015 0.00004 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00004 0.00001 0.00001 -0.00007 0.00019 -0.00012 -0.00002 -0.00006 -0.00011 0.00007 0.00007 0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00005 -0.00002 0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00005 0.00000 0.00016 0.00003 0.00045 -0.00014 -0.00024 -0.00002 0.00003 0.00006 0.00006 0.00005 0.00003 0.00006 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00000 0.00001 0.00002 -0.00006 -0.00018 0.00025 -0.00065 -0.00015 0.00012 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 0.00005 0.00001 0.00002 0.00005 0.00000 -0.00012 -0.00017 0.00002 -0.00009 0.00011 0.00011 0.00003 -0.00146 -0.00227 -0.00133 -0.00103 -0.00047 -0.00016 0.00025 0.00054 -0.00054 -0.00024 0.00022 0.00015 -0.00009 -0.00016 -0.00017 -0.00016 0.00014 0.00015 0.00012 0.00012 0.00005 0.00004 -0.00007 -0.00011 0.00000 -0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00004 -0.00006 -0.00002 -0.00006 -0.00003 0.00030 0.00027 0.00028 0.00001 -0.00002 -0.00002 0.00013 -0.00025 0.00117 -0.00002 0.00143 0.00007 -0.00018 0.00006 0.00003 0.00012 0.00017 -0.00003 0.00014 0.00001 0.00009 0.00010 0.00002 0.00002 -0.00001 0.00022 0.00000 -0.00013 -0.00005 0.00004 0.00014 -0.00016 -0.00078 -0.00037 0.00030 0.00005 -0.00019 0.00013 0.00006 0.00000 0.00004 -0.00004 -0.00011 0.00015 -0.00004 0.00003 -0.00004 0.00001 0.00022 -0.00009 -0.00013 -0.00014 -0.00018 0.00002 0.00023 0.00004 0.00004 -0.00039 0.00045 -0.00006 0.00009 -0.00045 -0.00049 0.00043 0.00031 0.00013 0.00260 0.00213 0.00084 0.00218 0.00136 0.00270 -0.00118 -0.00034 -0.00166 -0.00082 0.00088 0.00102 -0.00046 -0.00032 -0.00076 -0.00064 0.00058 0.00071 0.00021 0.00031 0.00007 0.00017 -0.00008 -0.00018 0.00006 -0.00003 0.00022 0.00029 0.00025 0.00008 0.00015 0.00010 0.00006 -0.00004 -0.00008 -0.00019 -0.00031 -0.00022 -0.00044 -0.00035 0.00074 0.00043 0.00089 -0.00013 -0.00045 0.00001 0.00029 -0.00022 0.00161 -0.00016 0.00119 0.00005 -0.00015 0.00012 0.00009 0.00017 0.00021 0.00003 0.00017 0.00003 0.00013 0.00014 0.00005 0.00006 0.00003 0.00024 0.00001 -0.00011 -0.00003 -0.00001 -0.00003 0.00009 -0.00143 -0.00052 0.00042 0.00007 -0.00023 0.00016 0.00008 -0.00001 0.00003 -0.00002 -0.00012 0.00015 -0.00003 0.00005 -0.00003 -0.00002 0.00023 -0.00009 -0.00014 -0.00019 -0.00022 0.00004 0.00029 0.00005 0.00006 -0.00031 0.00047 -0.00016 -0.00008 -0.00043 -0.00058 0.00053 0.00043 0.00016 0.00114 -0.00014 -0.00050 0.00115 0.00089 0.00254 -0.00093 0.00019 -0.00219 -0.00107 0.00110 0.00117 -0.00055 -0.00048 -0.00094 -0.00080 0.00072 0.00086 0.00033 0.00043 0.00012 0.00022 -0.00016 -0.00028 0.00006 -0.00007 0.00026 0.00034 0.00029 0.00005 0.00012 0.00008 0.00001 -0.00008 -0.00006 -0.00015 -0.00037 -0.00024 -0.00051 -0.00038 0.00104 0.00070 0.00116 -0.00013 -0.00047 0.00000 2.37082 2.38930 2.74078 2.73249 2.73134 2.67336 2.67378 2.68113 2.68235 2.86788 2.66390 2.06647 2.66181 2.06630 2.07154 2.07154 2.08632 2.08613 2.09286 2.86801 2.07903 2.08422 2.08383 2.15738 1.98539 2.13974 2.00782 2.09147 2.09334 2.09816 2.06178 2.11117 2.11004 2.08493 2.10061 2.09763 2.08684 2.09459 2.10167 2.11800 2.08428 2.08091 2.11662 2.08517 2.08140 1.94683 1.94785 1.93481 1.88713 1.87141 1.87233 2.08978 2.15709 2.03632 1.87877 1.94376 1.94472 1.91747 1.91794 1.86155 -0.02097 -3.12400 0.94406 -2.17532 -2.23944 0.92438 3.12820 -0.01564 0.02473 -3.11911 -3.12438 0.02072 -0.00507 3.14003 3.12877 -0.02709 0.00949 3.13681 0.00538 -3.13518 -3.11536 0.02726 -0.00086 3.14109 3.11990 -0.02134 -2.62439 -0.51133 1.57465 0.53863 2.65170 -1.54551 -0.00246 3.13811 3.13563 -0.00699 -0.00651 3.13473 -3.13377 0.00747 0.01101 -2.09187 2.11504 -3.12825 1.05206 -1.02421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000584 0.000098 0.004462 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.608269e-06 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 1 2 3 3 3 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 12 4 4 5 12 7 8 9 10 11 9 14 10 15 16 17 18 19 20 13 21 22 23 1.2544 1.2645 1.4495 1.4461 1.4447 1.4147 1.415 1.4187 1.4194 1.5175 1.4096 1.0935 1.4085 1.0934 1.0961 1.0961 1.104 1.1039 1.1075 1.5176 1.1002 1.103 1.1027 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 4 4 5 2 3 3 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 18 18 19 1 1 3 12 12 12 21 21 22 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 5 12 12 3 7 8 8 10 11 11 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 3 13 13 21 22 23 22 23 23 123.6095 113.7564 122.593 115.1218 119.8621 119.9157 120.2117 118.1447 120.9522 120.8919 119.4583 120.3547 120.1867 119.5739 120.0027 120.4182 121.3495 119.4221 119.2283 121.2599 119.4765 119.2635 111.5563 111.6163 110.8538 108.1085 107.2208 107.2735 119.7531 123.5651 116.6816 107.6505 111.3937 111.4577 109.8323 109.8652 106.6499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 12 4 4 12 12 4 4 5 5 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 14 14 5 5 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 4 4 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 2 2 7 8 7 8 1 13 1 13 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 18 19 20 18 19 20 6 16 6 16 6 17 6 17 21 22 23 21 22 -1.2666 -178.9837 54.1188 -124.7024 -128.3613 52.8174 179.2858 -0.907 1.5424 -178.6504 -179.0769 1.1203 -0.2592 179.938 179.3193 -1.5063 0.5022 179.6766 0.2893 -179.6572 -178.5038 1.5497 -0.0401 179.9875 178.7537 -1.2186 -150.3813 -29.3161 90.2044 30.8588 151.924 -88.5555 -0.1417 179.8049 179.6615 -0.3919 -0.3519 179.6205 -179.5228 0.4497 0.5709 -119.8955 121.1162 -179.2282 60.3055 -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 0 168.10849999999994 AuxInfo=1/0/N:11,13,9,10,7,8,6,12,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2s3;s3;;s5;s5;s6s7;s6s8;s6;s1s3;s12;s7;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.498775 0.000000 2.303553 2.206602 0.000000 3.503397 1.188021 1.362290 0.000000 2.761065 2.770134 1.463252 2.492809 0.000000 4.912095 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85919 0.97709 0.83873 1.29445 1.11322 0.99867 0.36551 0.24154 0.34429 1.13256 0.85897 0.98497 0.89087 1.30504 1.06396 0.99487 0.36470 0.25274 0.32878 1.15941 0.83065 0.84361 0.75779 0.96224 0.96825 1.09946 0.16488 0.10519 0.40484 1.16019 0.82977 0.94644 0.80475 1.15067 0.84809 0.78973 0.18056 0.04261 0.19823 1.17432 0.81412 0.75754 0.32528 0.78616 0.93430 0.87330 -0.11749 -0.08396 0.08368 1.17440 0.81402 0.76235 0.36339 0.91373 0.87339 0.80034 -0.13004 -0.12181 0.07369 1.17436 0.81403 0.75619 0.52218 0.93222 0.89064 0.80462 0.09559 0.15716 0.20465 1.17437 0.81401 0.75751 0.52256 0.93771 0.88438 0.80209 0.06450 0.14656 0.21339 1.17436 0.81405 0.75193 0.54118 0.92423 0.88722 0.82042 0.11091 0.15806 0.21603 1.17435 0.81403 0.75161 0.54620 0.92253 0.88892 0.82117 0.09332 0.17812 0.20679 1.17416 0.81431 0.72466 0.72314 0.88201 0.93695 0.93277 0.14202 0.24835 0.23958 1.17459 0.81402 0.80600 0.21893 0.92166 0.83317 0.71963 0.04649 0.07354 0.13707 1.17414 0.81430 0.72660 0.70678 0.85873 0.95800 0.94256 0.14227 0.22484 0.22280 0.51589 0.23236 0.51417 0.22571 0.51862 0.23957 0.51850 0.23981 0.51212 0.25868 0.51222 0.25865 0.50877 0.25075 0.50426 0.24956 0.50111 0.23674 0.50256 0.24106 -0.8660 -0.7073 -0.6300 1.2834 -59.6798 -83.9613 -75.1268 -1.9266 -0.8670 -8.4542 13.2428 -11.0386 -2.2042 -1.9266 -0.8670 -8.4542 12.9265 0.9082 -9.5348 -19.4371 -12.6711 -11.0650 6.9910 -0.5395 -7.5511 -1.1491 -2411.1727 -746.8660 -213.6011 -42.3865 -19.6288 -4.3366 -53.8913 -5.3428 -12.2584 -567.9943 -469.7182 -144.6465 -27.6614 -9.4165 2.7431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,13,9,10,7,8,6,12,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2s3;s3;;s5;s5;s6s7;s6s8;s6;s1s3;s12;s7;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616352 0.000000 2.336585 2.292651 0.000000 3.586702 1.264480 1.449506 0.000000 2.849307 2.787522 1.446054 2.551980 0.000000 5.067477 4.977372 4.289427 5.225991 2.843453 0.000000 3.990285 2.945204 2.475773 3.153605 1.414654 2.465859 0.000000 3.007451 3.907137 2.476725 3.657037 1.414982 2.464413 2.453146 0.000000 4.954290 4.130962 3.762144 4.495153 2.439143 1.418727 1.409563 2.819887 0.000000 4.207101 4.860603 3.762767 4.859815 2.439926 1.419392 2.822001 1.408480 2.434586 0.000000 6.445653 6.370715 5.806793 6.715011 4.360756 1.517528 3.856802 3.855124 2.555447 2.555257 0.000000 1.254432 3.561308 1.444733 2.423958 2.535558 5.218527 3.662966 3.125075 4.863961 4.474702 6.699961 0.000000 2.445732 3.974272 2.521748 2.710337 3.881456 6.666408 4.899364 4.549916 6.204384 5.933316 8.165869 1.517559 0.000000 4.419121 2.681069 2.705229 2.992637 2.181861 3.453754 1.093513 3.445547 2.175479 3.915507 4.729839 3.893521 4.896516 0.000000 2.697630 4.342894 2.700521 3.873404 2.178312 3.454268 3.443017 1.093421 3.913288 2.176897 4.730962 2.938039 4.248745 4.348468 0.000000 5.904080 4.690023 4.640340 5.205814 3.429454 2.177661 2.167327 3.916010 1.096145 3.430384 2.759723 5.772890 7.047016 2.494675 5.009413 0.000000 4.757137 5.805955 4.640861 5.760961 3.430174 2.178844 3.918124 2.166733 3.430642 1.096140 2.760023 5.179825 6.616623 5.011631 2.497958 4.340327 0.000000 6.864380 6.870006 6.302497 7.209853 4.881991 2.180098 4.613225 4.112140 3.426997 2.724565 1.104006 7.154726 8.613793 5.560426 4.818001 3.750368 2.524146 0.000000 7.216016 6.518186 6.303460 7.038715 4.882849 2.180768 4.111401 4.615268 2.720140 3.432312 1.103904 7.336890 8.751888 4.811273 5.566623 2.512675 3.759550 1.787464 0.000000 6.592258 7.087595 6.274787 7.309430 4.853380 2.173928 4.350686 4.341866 3.088319 3.076275 1.107481 7.009058 8.507707 5.181684 5.170931 3.202645 3.180717 1.780252 1.780772 0.000000 2.544719 5.063767 3.423639 3.799405 4.658389 7.323773 5.723533 5.147697 6.964885 6.501890 8.785935 2.127398 1.100170 5.777875 4.711780 7.830894 7.083971 9.210042 9.452354 9.029870 0.000000 3.169778 3.841786 2.829399 2.659893 4.203127 6.988985 5.291069 4.774169 6.585578 6.180851 8.491904 2.177317 1.102984 5.325587 4.367781 7.456984 6.811051 8.843570 9.057226 8.949205 1.802867 0.000000 3.176517 3.838607 2.818817 2.651870 4.207575 7.010818 4.960511 5.138358 6.336058 6.474070 8.514367 2.177922 1.102729 4.712820 5.031747 7.051802 7.270724 9.067684 8.994746 8.852196 1.803023 1.769061 0.000000 1.5967213 0.4835924 0.4020433 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4505 LenP2D= 15575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.718497592048 -607.428126298818 0.290371293229 -607.870087162971 -0.441960864153 -608.033871065328 -0.163783902357 -608.026111981481 0.007759083847 -608.050783718341 -0.024671736860 -608.054936069009 -0.004152350668 -608.055041720329 -0.000105651321 -608.055058151924 -0.000016431595 -608.055059170878 -0.000001018954 -608.055099972440 -0.000040801561 -608.055100046477 -0.000000074037 -608.055100055933 -0.000000009457 -608.055100093095 -0.000000037162 -608.055100101524 -0.000000008429 -608.055100102318 -0.000000000794 -608.055100102366 -0.000000000048 -608.055100102376 -0.000000000010 -608.055100102371 0.000000000004 -608.055100102 19 6.060344234612e+02 -2.938503112580e+03 9.648244257738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.40702385e-01 -2.78288031e-01 -2.47874968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026578768 -0.060724225 -0.015245792 -0.072579779 0.095479459 0.031022952 -0.034159031 -0.034452052 -0.013169676 0.105146978 -0.065327625 -0.020882076 0.012021078 0.001108747 0.001350109 -0.006278577 0.000712567 0.001100293 0.006981428 0.006658947 -0.003024242 0.006915050 -0.005342589 0.005070662 -0.001774102 0.002433585 -0.002021082 -0.000953567 -0.003072259 0.001755712 -0.012269450 -0.000997490 -0.000362803 0.019650700 0.057115193 0.015031748 0.019988032 0.003313904 0.000252738 0.001485710 0.001612272 -0.001539589 0.000616778 0.000177542 0.001209477 -0.003107699 0.003028347 -0.001740688 -0.002623627 -0.003138989 0.002006344 -0.000463265 -0.002789101 0.003014469 -0.000875179 0.003819445 -0.001339831 -0.002267966 -0.002417823 -0.003388525 -0.004757152 -0.001920275 -0.000143512 -0.002145244 0.002100088 0.000792053 -0.001972348 0.002622333 0.000251259 0.105146978 0.025042280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.074057136790 -608.074093780853 -0.000036644062 -608.074081325880 0.000012454972 -608.074096466073 -0.000015140193 -608.074097419467 -0.000000953394 -608.074097517658 -0.000000098191 -608.074097545386 -0.000000027728 -608.074097547055 -0.000000001668 -608.074097547191 -0.000000000137 -608.074097547228 -0.000000000037 -608.074097547225 0.000000000003 -608.074097547 11 6.052450000606e+02 -2.916839371762e+03 9.545307311070e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -18.816211 -18.773473 -14.138824 -14.088281 -10.036260 -9.960960 -9.929934 -9.922956 -9.922393 -9.915858 -9.915501 -9.913110 -9.901069 -1.075946 -0.986041 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97958 0.86184 1.30427 1.07435 0.98836 0.39598 0.25951 0.34656 1.13273 0.85885 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0.51524 0.24843 0.50958 0.26219 0.50966 0.26218 0.50589 0.25324 0.50505 0.24869 0.50241 0.24343 0.50266 0.24135 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 O O N N C C C C C C C C C H H H H H H H H H H -0.202123 -0.201745 -0.296514 0.082786 0.480146 0.450344 -0.341993 -0.319642 -0.379454 -0.375251 -0.803006 0.224215 -0.747439 0.249527 0.254038 0.236102 0.236327 0.228232 0.228159 0.240871 0.246265 0.254163 0.255989 0.00000 -5.00278206e-01 -1.17345523e-01 -3.53231334e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2716 -0.2983 -0.0898 1.3092 -59.4958 -84.2959 -75.9720 -0.7278 0.2038 -9.6079 13.7588 -11.0413 -2.7174 -0.7278 0.2038 -9.6079 4.0875 4.2287 -1.3881 -20.8342 -8.8444 -5.7429 4.6288 1.3709 -2.4052 -2.4550 -2481.0039 -748.1617 -225.9287 -25.7993 -0.7295 5.6857 -62.6524 9.3171 -19.9844 -582.1179 -486.8005 -148.8103 -33.9313 0.1814 7.4426 0 -608.0740975 3.769E-9 1.597E-4 10.2293212,-8.208964,-2.0203571,-0.5411144,0.1515533,-7.143206 C01 [X(C9H10N2O2)] -0.5002782 -0.1173455 -0.0353231 @ -0.000174048 -0.000142857 0.000015889 -0.000221123 -0.000097192 -0.000062572 -0.000676327 0.000289326 0.000152189 0.000577606 0.000302177 0.000136684 -0.000084559 -0.000269651 -0.000023549 -0.000066876 -0.000021855 0.000019472 0.000156318 0.000047400 0.000018049 0.000129701 0.000090559 -0.000005377 -0.000012589 -0.000006226 0.000015407 -0.000015681 0.000062996 -0.000037934 -0.000111495 -0.000025322 -0.000003061 0.000454754 -0.000287772 -0.000315441 0.000234008 0.000038619 0.000103152 0.000019743 0.000011931 -0.000012657 -0.000004023 -0.000008303 0.000026028 -0.000030666 0.000032569 -0.000010827 -0.000018897 -0.000040863 0.000022266 0.000022476 -0.000025647 0.000018554 0.000019704 0.000023863 -0.000017097 -0.000001401 -0.000010098 -0.000004354 -0.000039486 -0.000010742 -0.000016948 -0.000071136 0.000021761 -0.000020013 -0.000086004 0.000025328 0.000002140 168.10849999999994 AuxInfo=1/0/N:11,13,9,10,7,8,6,12,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2s3;s3;;s5;s5;s6s7;s6s8;s6;s1s3;s12;s7;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000262076 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:11,13,9,10,7,8,6,12,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2s3;s3;;s5;s5;s6s7;s6s8;s6;s1s3;s12;s7;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12584.inp" -scrdir="/scratch/" chk=000262076-Freq.chk nprocshared=4 mem=7GB #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 000262076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000679 0.000164 0.165035 0.035446 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.308867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.9895797387 150 352 150 47 47 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 23 23 23 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 0 168.10849999999994 AuxInfo=1/0/N:11,13,9,10,7,8,6,12,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2s3;s3;;s5;s5;s6s7;s6s8;s6;s1s3;s12;s7;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.616351 0.000000 2.336585 2.292650 0.000000 3.586702 1.264480 1.449506 0.000000 2.849306 2.787521 1.446054 2.551980 0.000000 5.067477 4.977371 4.289427 5.225991 2.843453 0.000000 3.990284 2.945203 2.475772 3.153605 1.414654 2.465859 0.000000 3.007450 3.907137 2.476725 3.657037 1.414982 2.464413 2.453147 0.000000 4.954290 4.130962 3.762144 4.495153 2.439143 1.418727 1.409563 2.819887 0.000000 4.207100 4.860602 3.762767 4.859814 2.439925 1.419392 2.822000 1.408480 2.434586 0.000000 6.445652 6.370715 5.806793 6.715011 4.360756 1.517528 3.856801 3.855124 2.555447 2.555258 0.000000 1.254432 3.561307 1.444734 2.423957 2.535558 5.218527 3.662966 3.125076 4.863961 4.474702 6.699962 0.000000 2.445732 3.974272 2.521749 2.710337 3.881456 6.666408 4.899364 4.549916 6.204384 5.933316 8.165868 1.517559 0.000000 4.419121 2.681070 2.705229 2.992637 2.181861 3.453754 1.093513 3.445547 2.175478 3.915506 4.729839 3.893521 4.896516 0.000000 2.697630 4.342893 2.700521 3.873404 2.178312 3.454268 3.443017 1.093421 3.913288 2.176897 4.730962 2.938039 4.248744 4.348468 0.000000 5.904080 4.690022 4.640339 5.205814 3.429453 2.177661 2.167327 3.916010 1.096145 3.430383 2.759723 5.772890 7.047015 2.494675 5.009413 0.000000 4.757137 5.805954 4.640861 5.760961 3.430174 2.178844 3.918123 2.166733 3.430642 1.096140 2.760023 5.179826 6.616623 5.011631 2.497959 4.340327 0.000000 6.864379 6.870005 6.302496 7.209853 4.881990 2.180098 4.613224 4.112139 3.426996 2.724565 1.104006 7.154726 8.613792 5.560426 4.818001 3.750369 2.524145 0.000000 7.216016 6.518186 6.303460 7.038715 4.882849 2.180768 4.111401 4.615269 2.720140 3.432313 1.103904 7.336891 8.751888 4.811273 5.566624 2.512676 3.759550 1.787464 0.000000 6.592257 7.087595 6.274786 7.309430 4.853379 2.173928 4.350685 4.341866 3.088319 3.076274 1.107480 7.009058 8.507707 5.181683 5.170930 3.202646 3.180716 1.780251 1.780772 0.000000 2.544720 5.063767 3.423639 3.799405 4.658389 7.323773 5.723533 5.147697 6.964886 6.501890 8.785935 2.127398 1.100170 5.777875 4.711780 7.830894 7.083972 9.210042 9.452355 9.029870 0.000000 3.169778 3.841786 2.829399 2.659893 4.203128 6.988985 5.291070 4.774169 6.585578 6.180851 8.491904 2.177317 1.102984 5.325588 4.367781 7.456984 6.811051 8.843570 9.057226 8.949204 1.802867 0.000000 3.176517 3.838607 2.818817 2.651870 4.207575 7.010818 4.960511 5.138358 6.336058 6.474069 8.514367 2.177922 1.102729 4.712820 5.031746 7.051802 7.270724 9.067683 8.994746 8.852196 1.803023 1.769060 0.000000 C9H10N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:11,13,9,10,7,8,6,12,5,4,3,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23O1O1NN2C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;s2s3;s3;;s5;s5;s6s7;s6s8;s6;s1s3;s12;s7;s8;s9;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5967216 0.4835925 0.4020433 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= 4851 NPrTT= 25056 LenC2= 4505 LenP2D= 15575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.41D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -607.711763786729 -607.690543583306 0.021220203423 -607.528217270129 0.162326313177 -605.619072956236 1.909144313893 -605.619097055695 -0.000024099458 -605.553824626794 0.065272428901 -606.633612781510 -1.079788154716 -593.315290098397 13.318322683113 -605.096683604129 -11.781393505732 -607.901564995406 -2.804881391277 -607.481559316858 0.420005678548 -607.611138468111 -0.129579151253 -608.042035369167 -0.430896901056 -608.062705537394 -0.020670168227 -608.073063171506 -0.010357634112 -608.073993666130 -0.000930494624 -608.074094340418 -0.000100674289 -608.074102361947 -0.000008021529 -608.074103990723 -0.000001628776 -608.074104204144 -0.000000213422 -608.074104302769 -0.000000098625 -608.074104314604 -0.000000011835 -608.074104316066 -0.000000001462 -608.074104316140 -0.000000000074 -608.074104316146 -0.000000000005 -608.074104316159 -0.000000000013 -608.074104316 26 6.052449613317e+02 -2.916839363910e+03 9.545307185236e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.05D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 3.05D+02 3.41D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 1.60D+00 1.26D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 1.13D-03 4.27D-03. 50 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 2.12D-07 4.97D-05. 7 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 8.04D-12 3.59D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.42D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.930 5.926 120.392 3.285 -7.810 76.173 280.641 27.170 318.668 11.169 -7.531 141.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.700S Wed Mar 7 23:34:25 2018 -18.81621 -18.77347 -14.13882 -14.08828 -10.03626 -9.96096 -9.92994 -9.92296 -9.92240 -9.91586 -9.91550 -9.91311 -9.90107 -1.07595 -0.98604 -0.88960 -0.79221 -0.72494 -0.69057 -0.68716 -0.65619 -0.62000 -0.56893 -0.56085 -0.51450 -0.47231 -0.45074 -0.44882 -0.43388 -0.41822 -0.40446 -0.39624 -0.38797 -0.38254 -0.38133 -0.36658 -0.36044 -0.35379 -0.34038 -0.32957 -0.32562 -0.31426 -0.27205 -0.24447 -0.23267 -0.22384 -0.21086 -0.13503 -0.06568 -0.04824 -0.03516 0.06078 0.07636 0.08753 0.09539 0.09967 0.12333 0.12660 0.13376 0.13936 0.14708 0.15196 0.16315 0.16586 0.17094 0.17777 0.18863 0.19225 0.21612 0.22317 0.24201 0.24628 0.25159 0.25983 0.26891 0.28037 0.29821 0.31193 0.31866 0.32617 0.34153 0.34894 0.35471 0.37247 0.37754 0.38712 0.39404 0.40016 0.40702 0.41524 0.42231 0.43137 0.45129 0.46111 0.47641 0.47930 0.49995 0.51251 0.54464 0.57006 0.60625 0.61736 0.61847 0.62618 0.63677 0.65009 0.69278 0.70396 0.73073 0.76025 0.78928 0.80138 0.83182 0.85689 0.88833 0.90684 0.92836 0.93493 0.95731 0.97978 0.98694 1.01470 1.03641 1.05900 1.07503 1.07932 1.10636 1.14429 1.16700 1.18830 1.25944 1.29733 1.34869 1.42967 1.45908 1.61149 1.67148 22.28758 22.38520 22.51751 22.56464 22.59768 22.60539 22.64353 22.68894 22.76761 31.29790 31.47365 41.46835 41.52150 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 O O N N C C C C C C C C C H H H H H H H H H H -0.202097 -0.201745 -0.296483 0.082778 0.480091 0.450353 -0.341967 -0.319625 -0.379417 -0.375304 -0.803005 0.224175 -0.747421 0.249514 0.254038 0.236103 0.236337 0.228229 0.228158 0.240874 0.246260 0.254161 0.255992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.202097 -0.201745 -0.296483 0.082778 0.480091 0.450353 -0.092453 -0.065587 -0.143314 -0.138967 -0.105744 0.224175 0.008992 0.00000 -4.99719759e-01 -1.21749526e-01 -2.62631099e-02 1.67930429e+02 5.92643709e+00 1.20391826e+02 3.28531075e+00 -7.81015124e+00 7.61732993e+01 -46.5059 -10.8766 -4.9747 -0.0007 -0.0002 0.0005 7.3967 48.8262 64.0332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.7777 48.7444 64.0274 73.7541 137.8400 148.8866 181.3157 207.1216 242.6051 314.1367 323.8878 351.6773 403.0426 437.8997 444.4503 489.6333 513.1961 590.7494 617.6390 635.2805 672.0670 715.5545 794.8423 808.7100 834.3849 869.9297 942.9383 967.0794 977.0068 991.5872 1009.0818 1032.6497 1035.5906 1047.0064 1128.1941 1170.8826 1197.8321 1224.8121 1287.6733 1310.7955 1374.1398 1387.8109 1397.4011 1398.1919 1412.3449 1445.5423 1455.6319 1470.7192 1471.9482 1499.0742 1585.6297 1617.8664 1635.8619 2977.5817 3013.3855 3059.5518 3088.8755 3102.8496 3132.4057 3134.7723 3137.8333 3170.5994 3175.0454 1.0177 4.3310 3.9452 5.0330 5.3825 1.0666 4.9399 8.2449 7.5879 3.8301 3.7166 3.4967 2.8412 8.0707 6.0144 4.7175 2.9514 3.3508 4.1770 6.4341 6.4300 3.2674 4.3987 1.6725 1.2572 3.6634 1.5022 1.3931 2.6953 1.7243 3.0609 2.0176 1.7028 1.5727 1.2916 2.6037 1.2298 3.0227 6.1014 1.3159 5.6242 1.2250 9.4893 1.2227 3.5281 1.0716 1.0474 1.1007 1.0554 2.5991 6.4889 6.3773 9.1517 1.0390 1.0363 1.0947 1.0999 1.0968 1.0897 1.0898 1.1019 1.0954 1.0961 0.0013 0.0061 0.0095 0.0161 0.0603 0.0139 0.0957 0.2084 0.2631 0.2227 0.2297 0.2548 0.2719 0.9118 0.7000 0.6663 0.4580 0.6890 0.9388 1.5299 1.7112 0.9857 1.6373 0.6445 0.5157 1.6334 0.7869 0.7676 1.5158 0.9989 1.8363 1.2676 1.0760 1.0157 0.9686 2.1031 1.0396 2.6717 5.9606 1.3321 6.2571 1.3901 10.9176 1.4083 4.1464 1.3193 1.3076 1.4028 1.3473 3.4413 9.6122 9.8350 14.4292 5.4274 5.5443 6.0373 6.1833 6.2215 6.2997 6.3098 6.3923 6.4878 6.5105 0.4910 0.4438 4.6135 3.3212 0.8356 0.3555 0.6449 9.8097 0.2593 1.0305 4.6242 0.6445 0.2439 17.5800 2.7059 12.4389 19.1862 0.8167 36.4537 0.7693 70.5344 15.4475 23.9365 19.6161 1.9505 176.1836 2.6929 0.3884 18.5466 9.0787 1.5768 11.6117 7.3352 20.7105 13.1376 75.2333 10.3719 5.0706 168.8082 6.3158 6.4462 53.3083 191.8370 14.5167 25.9767 18.1450 19.8386 11.8645 12.7628 35.7991 1.1390 22.0591 97.7986 27.4463 0.7359 20.4506 16.5297 5.1003 14.0510 16.6271 12.1810 7.6991 1.0306 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.05 -0.53 -0.21 -0.02 0.10 0.56 -0.03 0.45 -0.38 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.03 -0.09 -0.03 -0.06 0.19 0.01 0.00 0.03 -0.01 -0.02 0.10 0.01 0.00 0.03 0.01 0.00 -0.02 0.04 -0.13 -0.15 -0.01 0.14 0.19 0.04 -0.13 -0.18 -0.01 0.14 0.17 0.01 0.00 -0.05 -0.01 0.01 -0.07 0.00 0.02 -0.14 0.06 -0.24 -0.27 -0.02 0.24 0.32 0.05 -0.24 -0.32 -0.03 0.25 0.29 0.00 -0.01 -0.06 0.02 0.00 -0.05 0.03 0.01 -0.06 -0.01 0.04 -0.24 0.06 -0.05 -0.14 -0.05 0.07 -0.11 -0.08 -0.04 0.22 0.09 0.03 0.03 0.00 0.02 0.06 0.05 0.00 -0.01 -0.01 0.04 0.10 0.00 -0.03 -0.05 0.01 0.07 0.11 -0.02 0.01 0.04 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