Gaussian 09 GINC-KIMIK2120 CBGUSER 000145971 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1728999999999 0 1 AuxInfo=1/0/N:15,13,11,12,8,9,14,10,7,5,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s5;s4s6;s14;s8;s9;s11;s12;s5;s6;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3983.inp" -scrdir="/scratch/" chk=000145971.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145971 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 15 2 3 5 7 14 13 20 10 14 21 8 9 11 16 12 17 11 12 18 19 22 23 24 15 25 26 27 1.4574 1.4569 1.7092 1.7458 1.2267 1.4699 1.0275 1.3954 1.4011 1.018 1.395 1.395 1.3948 1.0865 1.3949 1.0863 1.3949 1.3949 1.081 1.087 1.0928 1.0937 1.0926 1.5082 1.0936 1.0934 1.0937 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 2 2 2 3 3 5 1 1 13 10 10 14 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 5 5 5 22 22 23 4 4 6 14 14 14 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 3 5 7 5 7 7 13 20 20 14 21 21 8 9 9 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 22 23 24 23 24 24 6 15 15 25 26 27 26 27 27 119.2977 108.6335 108.7797 108.6077 107.7708 102.4489 119.8717 118.398 115.8765 128.1274 115.2386 116.634 119.9991 120.0092 119.9917 120.0113 121.1865 118.8019 119.9982 121.2741 118.7262 119.9817 120.0075 120.0108 119.9912 115.746 124.2627 119.997 119.2149 120.7881 110.0735 108.7508 111.5488 108.3663 110.0732 107.9392 127.4439 120.7966 111.7592 109.7332 109.8224 109.8439 108.9856 109.541 108.8946 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 D53 D54 D55 D56 2 2 3 3 7 7 2 2 3 3 5 5 1 1 1 20 20 20 14 14 21 21 10 10 21 21 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 6 6 12 12 6 6 11 11 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 20 13 20 13 20 8 9 8 9 8 9 22 23 24 22 23 24 11 12 11 12 4 15 4 15 11 16 11 16 12 17 12 17 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 25 26 27 25 26 27 -54.9785 153.0537 173.8413 21.8735 60.005 -91.9628 24.8729 -155.1322 155.5461 -24.459 -90.0041 89.9909 -87.2367 154.1874 35.2554 65.4095 -53.1665 -172.0984 -0.0036 -179.9923 -179.9844 0.0269 0.1921 179.9996 -179.8273 -0.0199 179.9989 0.2217 0.004 -179.7732 -179.9949 -0.4576 0.0 179.5374 -0.0065 -179.9507 179.7759 -0.1683 -0.0015 179.8914 -179.5505 0.3424 -179.9836 -0.0444 0.0051 179.9443 179.9876 0.0964 -0.0011 -179.8923 118.0253 -1.7565 -121.4949 -61.7967 178.4215 58.683 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6253 LenP2D= 20494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.18D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00333 0.00510 0.00625 0.00878 0.01663 0.01691 0.01721 0.01753 0.02039 0.02127 0.02139 0.02156 0.02158 0.02163 0.02172 0.02341 0.03925 0.06784 0.07124 0.07467 0.07634 0.08956 0.09435 0.10136 0.12811 0.14093 0.15189 0.15591 0.15890 0.15972 0.15983 0.16001 0.16006 0.16035 0.16348 0.16441 0.18039 0.19338 0.19838 0.21936 0.22405 0.22891 0.23390 0.23622 0.24797 0.24916 0.25366 0.26562 0.31070 0.34306 0.34379 0.34403 0.34415 0.34467 0.34566 0.35142 0.35191 0.35239 0.35471 0.38311 0.40078 0.40739 0.42662 0.43053 0.44641 0.45539 0.46046 0.46457 0.46475 0.47375 0.48563 0.54966 0.90455 0.91137 RFO step: Lambda=-1.34621810D-07. 1 2 3 0.00127806 0.00000129 0.00000000 0.00000726 0.00000723 0.00000723 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 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 D53 D54 D55 D56 3.06894 3.07097 3.47041 3.57894 2.38643 2.78579 1.94925 2.68143 2.65439 1.93368 2.65439 2.65703 2.66493 2.06912 2.65751 2.06897 2.69077 2.69277 2.06157 2.07339 2.09987 2.08701 2.08463 2.88620 2.08991 2.07690 2.08958 2.17601 1.82797 1.86519 1.82009 1.86503 1.89664 2.02701 1.89269 2.05521 2.24690 2.01434 2.02194 2.07722 2.06104 2.14473 2.07713 2.09932 2.10631 2.05970 2.10085 2.12212 2.14352 2.04583 2.09376 2.08557 2.11415 2.08343 2.10524 2.08374 2.09418 2.00760 1.87813 1.88650 1.90249 1.90824 1.87658 2.15303 2.14774 1.98242 1.94103 1.89488 1.94539 1.89640 1.88727 1.89789 -0.82986 3.09234 -3.14028 0.78193 1.15852 -1.20246 0.41799 -2.70292 2.78268 -0.33822 -1.54585 1.61644 -1.31705 2.84234 0.82048 0.96987 -1.15393 3.10739 0.03041 -3.12462 -3.11036 0.01778 0.00279 3.14089 -3.13962 -0.00152 3.14040 -0.03267 -0.02293 3.08718 3.13736 0.02961 0.01731 -3.09044 0.00969 -3.14069 -3.10029 0.03252 0.00127 -3.13210 3.10858 -0.02479 3.13578 0.00281 0.00799 -3.12498 3.14101 -0.00885 -0.01362 3.11970 2.04887 -0.03672 -2.12681 -1.08923 3.10836 1.01827 0.00000 0.00003 -0.00020 0.00003 -0.00002 -0.00009 -0.00005 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -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 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00016 -0.00060 0.00023 0.00001 0.00003 -0.00003 0.00002 -0.00008 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00017 0.00000 0.00000 -0.00010 0.00001 -0.00012 -0.00053 -0.00061 -0.00050 0.00003 -0.00001 -0.00002 0.00006 -0.00012 0.00007 -0.00007 0.00005 0.00001 -0.00003 -0.00005 0.00008 -0.00005 0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00005 -0.00004 0.00007 -0.00003 0.00002 -0.00010 0.00005 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00002 0.00008 -0.00005 -0.00004 -0.00001 -0.00308 -0.00136 -0.00322 -0.00151 -0.00313 -0.00142 0.00055 0.00037 0.00078 0.00060 0.00061 0.00042 0.00186 0.00197 0.00199 -0.00007 0.00005 0.00007 0.00060 0.00053 0.00028 0.00021 -0.00024 -0.00059 0.00009 -0.00026 -0.00022 -0.00037 -0.00003 -0.00018 0.00024 0.00017 0.00005 -0.00002 -0.00003 -0.00001 0.00012 0.00014 -0.00001 0.00008 0.00006 0.00015 -0.00001 -0.00002 0.00006 0.00005 0.00003 -0.00006 -0.00004 -0.00013 -0.00091 -0.00086 -0.00091 -0.00057 -0.00052 -0.00057 -0.00001 0.00002 -0.00044 -0.00003 -0.00001 -0.00010 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00007 0.00003 -0.00001 -0.00005 -0.00009 0.00025 0.00035 0.00005 -0.00006 -0.00002 0.00000 0.00002 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00044 0.00015 0.00054 0.00024 0.00056 0.00026 0.00025 0.00044 0.00009 0.00027 0.00010 0.00029 -0.00019 -0.00025 -0.00024 0.00021 0.00015 0.00016 -0.00004 0.00001 0.00005 0.00009 0.00008 0.00014 0.00000 0.00006 0.00021 0.00032 0.00002 0.00013 -0.00030 -0.00023 -0.00011 -0.00004 0.00010 0.00003 -0.00002 -0.00008 0.00008 -0.00004 0.00001 -0.00010 -0.00008 -0.00002 -0.00012 -0.00006 -0.00001 0.00011 0.00003 0.00015 -0.00044 -0.00041 -0.00044 -0.00050 -0.00048 -0.00050 0.00002 0.00017 -0.00104 0.00020 0.00000 -0.00007 -0.00006 0.00001 -0.00005 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00010 0.00003 -0.00001 -0.00015 -0.00008 0.00013 -0.00015 -0.00051 -0.00052 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00004 -0.00004 0.00006 -0.00002 -0.00002 -0.00004 0.00006 -0.00005 0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00009 -0.00002 -0.00003 -0.00007 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00001 0.00008 -0.00004 -0.00002 0.00001 -0.00264 -0.00122 -0.00269 -0.00126 -0.00258 -0.00115 0.00080 0.00080 0.00086 0.00087 0.00071 0.00071 0.00168 0.00172 0.00176 0.00014 0.00019 0.00022 0.00056 0.00054 0.00032 0.00030 -0.00016 -0.00045 0.00008 -0.00021 -0.00001 -0.00005 -0.00001 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 0.00007 0.00002 0.00011 0.00006 0.00006 0.00004 0.00007 0.00005 -0.00009 -0.00004 -0.00006 -0.00001 0.00002 0.00004 -0.00001 0.00002 -0.00135 -0.00128 -0.00135 -0.00106 -0.00099 -0.00106 3.06896 3.07114 3.46937 3.57913 2.38643 2.78571 1.94918 2.68145 2.65434 1.93368 2.65439 2.65700 2.66496 2.06911 2.65753 2.06896 2.69074 2.69273 2.06156 2.07339 2.09990 2.08699 2.08458 2.88618 2.08991 2.07690 2.08958 2.17611 1.82800 1.86519 1.81994 1.86495 1.89676 2.02686 1.89218 2.05469 2.24691 2.01433 2.02195 2.07724 2.06098 2.14477 2.07709 2.09937 2.10629 2.05969 2.10081 2.12218 2.14347 2.04585 2.09378 2.08557 2.11410 2.08348 2.10523 2.08376 2.09416 2.00769 1.87811 1.88647 1.90242 1.90827 1.87657 2.15304 2.14770 1.98244 1.94098 1.89489 1.94548 1.89636 1.88725 1.89790 -0.83251 3.09113 3.14022 0.78067 1.15594 -1.20361 0.41879 -2.70211 2.78354 -0.33736 -1.54514 1.61715 -1.31537 2.84407 0.82224 0.97001 -1.15374 3.10761 0.03098 -3.12409 -3.11004 0.01808 0.00263 3.14044 -3.13954 -0.00173 3.14039 -0.03272 -0.02294 3.08713 3.13730 0.02955 0.01725 -3.09050 0.00976 -3.14067 -3.10018 0.03258 0.00133 -3.13206 3.10865 -0.02475 3.13569 0.00277 0.00792 -3.12499 3.14103 -0.00881 -0.01363 3.11972 2.04753 -0.03800 -2.12816 -1.09029 3.10737 1.01721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000022 0.006586 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.401703e-07 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 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 15 2 3 5 7 14 13 20 10 14 21 8 9 11 16 12 17 11 12 18 19 22 23 24 15 25 26 27 1.624 1.6251 1.8365 1.8939 1.2628 1.4742 1.0315 1.419 1.4046 1.0233 1.4046 1.406 1.4102 1.0949 1.4063 1.0949 1.4239 1.425 1.0909 1.0972 1.1112 1.1044 1.1031 1.5273 1.1059 1.0991 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 5 1 1 13 10 10 14 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 5 5 5 22 22 23 4 4 6 14 14 14 25 25 26 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 3 5 7 5 7 7 13 20 20 14 21 21 8 9 9 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 22 23 24 23 24 24 6 15 15 25 26 27 26 27 27 124.6761 104.7351 106.8678 104.2835 106.8582 108.6693 116.1391 108.443 117.7547 128.7379 115.4133 115.8489 119.0157 118.0891 122.8839 119.0106 120.282 120.6825 118.0124 120.3698 121.5884 122.8147 117.2174 119.9634 119.4945 121.1318 119.3717 120.6214 119.3895 119.9874 115.0272 107.6089 108.0886 109.0047 109.3341 107.5199 123.3593 123.0562 113.5841 111.2129 108.5688 111.4629 108.6555 108.1324 108.7411 -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 D52 D53 D54 D55 2 2 3 3 7 7 2 2 3 3 5 5 1 1 1 20 20 20 14 14 21 21 10 10 21 21 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 6 6 12 12 6 6 11 11 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 13 20 13 20 13 20 8 9 8 9 8 9 22 23 24 22 23 24 11 12 11 12 4 15 4 15 11 16 11 16 12 17 12 17 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 25 26 27 25 26 -47.5476 177.1782 180.0753 44.8011 66.3785 -68.8957 23.9488 -154.8657 159.4358 -19.3787 -88.5706 92.6149 -75.4612 162.8543 47.0101 55.5692 -66.1152 178.0406 1.7426 -179.0278 -178.2107 1.0189 0.1601 179.9595 -179.8868 -0.0873 179.9317 -1.8721 -1.3137 176.8825 179.7572 1.6965 0.9917 -177.069 0.5551 -179.948 -177.6336 1.8633 0.0728 -179.4563 178.1086 -1.4205 179.6667 0.1609 0.4575 -179.0483 179.9668 -0.507 -0.7806 178.7457 117.3918 -2.1038 -121.8572 -62.4084 178.096 -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|-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 0 216.1728999999999 AuxInfo=1/0/N:15,13,11,12,8,9,14,10,7,5,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s5;s4s6;s14;s8;s9;s11;s12;s5;s6;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457390 0.000000 1.456910 2.514881 0.000000 6.882200 7.060173 7.813491 0.000000 1.709187 2.576256 2.575470 7.419957 0.000000 5.931057 6.547145 6.525161 2.357482 6.516707 0.000000 1.745844 2.609632 2.592910 5.268122 2.693658 4.185213 0.000000 2.725652 2.970062 3.843970 4.188760 3.485863 3.690740 1.394954 0.000000 2.725839 3.856375 2.945292 5.349358 3.485902 3.691115 1.395016 2.416083 0.000000 4.535625 5.191439 5.170052 3.010995 5.180239 1.395432 2.789781 2.415826 2.416014 0.000000 4.023853 4.346449 4.977906 2.864077 4.684146 2.416235 2.416158 1.394826 2.789937 1.394853 0.000000 4.024000 4.994238 4.321861 4.389956 4.684171 2.416572 2.416147 2.789747 1.394936 1.394879 2.416110 0.000000 2.753973 3.156206 3.933982 6.973253 1.469870 6.451254 3.208940 3.446439 4.148692 5.223404 4.513503 5.070029 0.000000 6.884677 7.289569 7.638905 1.226715 7.438118 1.401067 5.168980 4.353633 4.927854 2.514839 2.959411 3.753193 7.158183 0.000000 8.270833 8.750256 8.920546 2.382025 8.797642 2.409225 6.532454 5.823706 6.098631 3.768873 4.436495 4.791515 8.538424 1.508210 0.000000 2.889770 2.621524 4.200072 4.571789 3.560223 4.555520 2.166995 1.086455 3.408518 3.392200 2.141524 3.876027 3.283381 4.989176 6.494392 0.000000 2.891587 4.207950 2.596905 6.378604 3.559878 4.555036 2.167843 3.408931 1.086310 3.391685 3.876034 2.140684 4.506444 5.866080 6.929815 4.320703 0.000000 4.828706 4.901020 5.897681 2.184802 5.423057 2.719123 3.365106 2.103350 3.868801 2.193632 1.081015 3.422201 5.025223 2.711964 4.212750 2.387936 4.955089 0.000000 4.872389 5.946873 4.929916 4.927271 5.465680 2.663355 3.395904 3.876703 2.146553 2.163233 3.406418 1.087030 5.935951 4.063743 4.800474 4.963028 2.447617 4.338999 0.000000 2.376427 3.470389 2.738109 7.979811 1.027464 6.841264 3.233457 4.209795 3.654802 5.548995 5.281197 4.850373 2.129421 7.866832 9.142486 4.452052 3.465409 6.102882 5.466862 0.000000 6.431571 7.194807 6.842957 3.213433 6.998254 1.018012 4.710290 4.462162 3.932509 2.048171 3.303967 2.543352 7.053796 2.068364 2.465863 5.408315 4.613881 3.722489 2.348269 7.194830 0.000000 3.220753 3.827394 4.365299 6.269321 2.111273 5.697727 3.093630 3.202029 3.817538 4.575961 3.992252 4.500908 1.092837 6.387941 7.705735 3.256741 4.279743 4.503503 5.321726 2.525481 6.272236 0.000000 3.629938 3.962638 4.656019 7.907236 2.095312 7.427810 4.270042 4.532047 5.127860 6.242190 5.559293 6.054835 1.093732 8.109338 9.457422 4.308918 5.370661 6.020437 6.860483 2.435491 8.003368 1.773071 0.000000 2.860294 2.746090 4.225387 6.709901 2.129325 6.508572 3.307193 3.199029 4.491199 5.290819 4.331469 5.357109 1.092600 7.064248 8.509630 2.704369 5.007737 4.669044 6.328629 3.021409 7.229356 1.791006 1.768098 0.000000 8.509389 9.124453 9.130876 3.076836 8.861885 2.689164 6.776264 6.183553 6.225438 4.029609 4.837126 4.890366 8.576181 2.141131 1.093596 6.914140 6.979311 4.729555 4.762868 9.104603 2.503694 7.660118 9.429812 8.667369 0.000000 9.024230 9.378739 9.766072 2.507387 9.539305 3.343563 7.310964 6.454535 7.014406 4.623959 5.062369 5.759058 9.165453 2.142114 1.093402 6.994190 7.898478 4.622592 5.851660 9.948888 3.538301 8.340897 10.065006 9.045411 1.780310 0.000000 8.494603 9.002122 8.996746 3.096634 9.177971 2.667303 6.760566 6.176796 6.200492 4.011006 4.831716 4.861813 9.078079 2.142610 1.093702 6.914647 6.951728 4.735109 4.726093 9.496763 2.464566 8.298263 10.042108 9.064346 1.786689 1.779386 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10.065765 4.606763 5.703726 6.514909 7.329396 2.530021 8.518959 1.803810 0.000000 2.890418 2.595473 4.326766 7.509209 2.097605 7.278065 3.752875 3.762705 4.971361 5.974987 5.000015 5.956353 1.103139 7.919001 9.397485 3.201831 5.367928 5.442778 6.937217 3.020351 7.969420 1.806477 1.780482 0.000000 8.769073 9.449841 9.397053 3.167399 9.350519 2.772751 6.888058 6.362073 6.329393 4.137647 5.012414 4.969989 9.266605 2.185892 1.105934 7.154539 7.102294 4.851576 4.785720 9.199699 2.585229 8.333948 10.092938 9.613857 0.000000 9.252431 9.646535 10.039046 2.566472 9.981900 3.372477 7.383687 6.580329 7.085992 4.668654 5.170383 5.798257 9.772597 2.147012 1.099050 7.185789 7.986236 4.677417 5.843673 10.006323 3.576890 8.857523 10.658925 9.929463 1.791259 0.000000 8.750944 9.310942 9.274929 3.193327 9.660294 2.746844 6.870130 6.343906 6.305334 4.116507 4.995155 4.942752 9.719189 2.188895 1.105758 7.128648 7.067904 4.835499 4.749445 9.598514 2.536181 8.903842 10.658626 9.936724 1.790797 1.792076 0.000000 1.3174804 0.2222589 0.2089969 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6169 LenP2D= 19985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.03D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.63411908634 -1081.51297150589 0.121147580450 -1082.02564491789 -0.512673411998 -1082.12241022503 -0.096765307150 -1082.22067254040 -0.098262315362 -1082.23094674095 -0.010274200558 -1082.23311408571 -0.002167344753 -1082.23330440657 -0.000190320862 -1082.23331585678 -0.000011450214 -1082.23331691792 -0.000001061140 -1082.23320665033 0.000110267593 -1082.23320676005 -0.000000109718 -1082.23320678780 -0.000000027749 -1082.23320690976 -0.000000121966 -1082.23320692454 -0.000000014777 -1082.23320692506 -0.000000000519 -1082.23320692512 -0.000000000059 -1082.23320692510 0.000000000018 -1082.23320692513 -0.000000000033 -1082.23320693 19 1.079859864761e+03 -4.798757169516e+03 1.509031856885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 2818572288 MDV= 2679782234 LenX= 2679782234 LenY= 2679748669 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28888007e+00 -7.59964818e-01 -2.32965891e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.053740993 0.027300529 -0.085710652 0.030166923 0.114473543 0.115870638 0.067018505 -0.155765882 0.003630315 0.018148133 0.043331435 0.019550686 0.017953443 0.016843029 -0.036215850 -0.003915388 -0.002719813 -0.001519132 -0.043339732 -0.001467540 -0.001613988 0.000521626 0.003921572 0.000294438 0.000875883 -0.010016847 -0.005954115 -0.012471178 0.009305253 0.003145175 0.014548171 0.019646893 0.008955203 0.006258740 -0.010354605 -0.004210899 0.003914735 -0.008009623 -0.002816342 -0.017830782 -0.035713520 -0.016393922 -0.004908828 -0.002255926 -0.000823787 0.004284931 0.003012424 0.004086755 0.005949674 -0.003732385 0.001070510 -0.011196042 0.000074052 -0.000720571 -0.003160045 -0.005309564 -0.002273299 0.000547284 -0.002559524 0.008290791 -0.004306616 -0.002359822 -0.001110970 -0.011363367 0.004634803 -0.004183300 0.004945493 0.003659360 -0.002526299 0.000627489 0.002254286 0.005896730 -0.003656941 -0.003363277 -0.007274705 -0.001501635 0.002624955 0.000922443 -0.004369483 -0.007453807 0.001634147 0.155765882 0.030954077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1082.30037918110 -1082.30038391135 -0.000004730246 -1082.30038294618 0.000000965172 -1082.30038398532 -0.000001039142 -1082.30038402886 -0.000000043544 -1082.30038403172 -0.000000002854 -1082.30038403299 -0.000000001276 -1082.30038403314 -0.000000000143 -1082.30038403311 0.000000000027 -1082.30038403312 -0.000000000008 -1082.30038403 10 1.078055945090e+03 -4.709966117762e+03 1.466060656573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 2818572288 MDV= 2679782234 LenX= 2679782234 LenY= 2679748669 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V -88.304340 -18.764072 -18.763586 -18.763525 -14.069583 -14.032888 -10.033703 -9.988324 -9.961072 -9.945448 -9.943280 -9.941724 -9.937192 -9.930407 -9.924818 -7.895057 -5.914864 -5.913212 -5.912367 -0.977888 -0.977599 -0.891191 -0.883028 -0.833639 -0.810028 -0.731476 -0.712855 -0.690653 -0.653539 -0.616733 -0.599114 -0.574731 -0.543119 -0.517557 -0.497166 -0.456155 -0.453231 -0.439871 -0.432236 -0.430414 -0.423578 -0.407551 -0.398351 -0.390613 -0.383993 -0.381646 -0.370918 -0.367643 -0.362348 -0.344277 -0.339001 -0.302110 -0.260563 -0.258535 -0.243913 -0.240250 -0.239672 -0.230801 -0.227129 -0.216538 -0.089109 -0.079917 -0.070318 -0.044910 -0.010524 -0.000578 0.017062 0.025221 0.057256 0.074490 0.078265 0.087838 0.102352 0.111987 0.114893 0.123116 0.140680 0.147504 0.149379 0.156276 0.160275 0.163387 0.178417 0.187815 0.196968 0.224148 0.230479 0.236958 0.248926 0.251246 0.255951 0.263029 0.281415 0.283928 0.292304 0.308772 0.317219 0.323110 0.330623 0.340056 0.351205 0.357197 0.370348 0.376288 0.384951 0.393030 0.406505 0.410998 0.431177 0.445855 0.461239 0.469554 0.482309 0.489729 0.496474 0.525903 0.545184 0.550587 0.580607 0.586790 0.596396 0.607573 0.615709 0.633857 0.659292 0.660210 0.689633 0.713393 0.743809 0.751467 0.780755 0.782455 0.803881 0.806462 0.814260 0.836088 0.871988 0.875478 0.890520 0.907853 0.933236 0.946615 0.959567 0.962867 0.978429 0.992394 1.026316 1.030704 1.059423 1.072797 1.081479 1.102566 1.135793 1.176488 1.211361 1.257456 1.301412 1.356427 1.369304 1.442482 1.451900 1.528008 1.652712 5.054056 5.079430 5.131761 7.363686 22.254914 22.385585 22.512017 22.522594 22.545270 22.589929 22.600358 22.690126 22.749606 31.413530 31.466330 41.441734 41.445682 41.517755 191.604990 121.098395 29.118773 29.117316 29.118810 22.044692 22.048016 15.958857 15.957238 15.953327 15.954654 15.954692 15.954419 15.958476 15.954258 15.954846 18.407812 17.469498 17.476616 17.477428 2.545663 2.473827 2.099124 2.840051 2.007656 1.583956 1.724685 1.621013 1.704290 2.054032 1.680717 1.539629 1.992666 1.630377 1.282838 1.626917 1.639540 1.811319 1.766896 1.445535 1.108783 1.330285 1.227499 1.382272 1.872472 1.925513 1.066629 1.447702 2.116343 1.245981 1.315301 1.406287 1.625160 1.172002 2.157809 2.122466 2.270068 2.328657 1.847127 2.272880 1.737880 1.903716 3.296209 1.397186 2.361687 2.522638 2.740050 2.785223 1.329709 1.327470 1.439404 1.770629 1.333360 1.345336 1.447615 1.283359 1.250493 1.262258 1.365181 1.320115 1.106422 1.200861 1.469965 1.413468 1.722458 1.010753 1.439674 1.269681 1.360288 1.750621 1.274600 1.446889 1.438631 1.585709 1.348120 1.552488 1.650197 2.224897 1.890038 1.854695 1.567425 2.215273 1.628286 1.819354 2.301225 2.058386 1.973605 1.697164 2.293932 2.081094 2.141292 1.980419 1.898980 2.886239 2.708782 2.238541 2.406901 2.203207 2.162397 2.809277 2.926380 2.562042 2.348175 2.306259 2.038073 2.466753 2.440600 2.606688 2.515267 2.660670 2.613047 2.603669 2.589891 2.782929 2.984082 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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 0.74103 1.22738 0.97772 1.00535 1.13787 0.59373 1.79737 1.79682 1.79657 0.20925 0.20777 0.20964 0.70445 0.71175 0.68919 0.47482 0.27993 0.44557 1.13286 0.85890 0.97979 1.01662 1.24140 1.00364 1.01801 0.49854 0.39546 0.38716 1.13287 0.85889 0.98017 1.01468 1.20462 0.84430 1.21378 0.48090 0.30342 0.50485 1.13253 0.85918 0.97477 0.86299 1.32497 1.03953 1.01192 0.43872 0.23893 0.36322 1.15960 0.83078 0.84690 0.82248 1.16510 0.92012 0.88415 0.52328 0.12117 0.20626 1.15915 0.83111 0.82428 0.74872 0.96798 1.00623 1.14491 0.11396 0.19748 0.45087 1.17444 0.81392 0.74534 0.60598 0.78599 0.93008 0.85788 -0.03030 0.01740 0.22414 1.17439 0.81400 0.75450 0.56025 0.91920 0.91935 0.77293 -0.04250 0.13504 0.21001 1.17438 0.81406 0.75432 0.54408 0.92632 0.91806 0.77062 0.01249 0.11647 0.19481 1.17442 0.81410 0.76943 0.30316 0.81542 0.93549 0.81142 -0.10396 -0.16685 0.14205 1.17435 0.81406 0.75223 0.56293 0.92600 0.91360 0.78325 0.05307 0.14051 0.21369 1.17434 0.81411 0.74723 0.55948 0.91414 0.90290 0.80998 0.11876 0.13965 0.24589 1.17426 0.81450 0.73403 0.69425 0.94428 0.77713 0.96414 0.19816 0.07555 0.22746 1.17459 0.81418 0.79554 0.24612 0.89057 0.83367 0.74028 0.07152 0.06340 0.14783 1.17418 0.81430 0.72474 0.72800 0.87570 0.93899 0.92735 0.16355 0.24425 0.20513 0.50689 0.21093 0.50655 0.20536 0.50265 0.17722 0.51381 0.25397 0.49132 0.19862 0.49682 0.18803 0.51089 0.27105 0.50651 0.24165 0.50522 0.21883 0.50424 0.25475 0.50426 0.22184 0.50451 0.25567 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H 0.993796 -0.532356 -0.538463 -0.246752 -0.479829 -0.444683 -0.124887 -0.217163 -0.225605 0.505323 -0.333694 -0.426473 -0.603767 0.222306 -0.796181 0.282183 0.288092 0.320128 0.232223 0.310062 0.315155 0.218061 0.251842 0.275944 0.241019 0.273904 0.239815 0.00000 -2.64101497e+00 -7.74989997e-01 -2.15303166e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7128 -1.9698 -5.4725 8.8820 -106.1217 -94.7477 -96.6682 21.6031 -9.2633 -0.0540 -6.9425 4.4315 2.5110 21.6031 -9.2633 -0.0540 -262.1421 -3.6938 -6.0545 -24.9979 -26.2597 -66.5431 -18.0360 -1.7437 -11.3692 -8.0950 -5560.9251 -748.5853 -397.8212 219.6826 -41.4311 25.1654 20.4975 -22.4308 -3.7651 -1114.0850 -970.3213 -191.2789 -38.2659 -11.1626 -22.9235 0 -1082.300384 3.228E-9 3.327E-5 -5.1615762,3.2946935,1.8668827,16.0613604,-6.8870204,-0.0401201 C01 [X(C9H12N2O3S1)] -2.641015 -0.77499 -2.1530317 @ 0.000039416 0.000104539 -0.000177217 0.000006856 0.000005946 -0.000004927 0.000012563 -0.000026728 -0.000009789 -0.000005522 -0.000010899 -0.000018615 0.000029160 0.000003738 0.000136200 -0.000017494 0.000013418 0.000004584 -0.000051736 -0.000018213 0.000003397 0.000024425 0.000011410 0.000007148 0.000023152 0.000005605 0.000008410 0.000026276 -0.000011957 -0.000003510 -0.000030621 -0.000015299 -0.000013862 -0.000015234 0.000010398 0.000004884 -0.000017697 -0.000099709 0.000013945 0.000017981 -0.000007678 0.000022118 -0.000000015 0.000002823 -0.000004545 -0.000004977 0.000000035 -0.000006135 -0.000002486 0.000004293 0.000001836 0.000007663 0.000003143 0.000001202 0.000001299 0.000002132 0.000002520 -0.000037612 0.000028414 0.000053766 0.000001514 -0.000000079 0.000002432 -0.000007279 0.000014776 -0.000008791 -0.000001103 -0.000001515 -0.000003181 -0.000000093 -0.000011173 -0.000010130 -0.000000720 -0.000000488 0.000001770 0.000000923 -0.000006134 -0.000001054 0.000001363 -0.000000798 -0.000002456 216.1728999999999 AuxInfo=1/0/N:15,13,11,12,8,9,14,10,7,5,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s5;s4s6;s14;s8;s9;s11;s12;s5;s6;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000145971 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1728999999999 0 1 AuxInfo=1/0/N:15,13,11,12,8,9,14,10,7,5,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s5;s4s6;s14;s8;s9;s11;s12;s5;s6;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11872.inp" -scrdir="/scratch/" chk=000145971-Freq.chk nprocshared=8 mem=21GB #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 000145971 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000210 0.000036 0.013233 0.004749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.668847e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.5491474728 182 420 182 60 60 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 27 27 27 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 0 216.1728999999999 AuxInfo=1/0/N:15,13,11,12,8,9,14,10,7,5,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s5;s4s6;s14;s8;s9;s11;s12;s5;s6;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624013 0.000000 1.625088 2.877735 0.000000 7.068020 7.270254 8.082880 0.000000 1.836462 2.743571 2.736079 7.798006 0.000000 6.103662 6.774207 6.734928 2.349177 6.918378 0.000000 1.893892 2.830045 2.830697 5.297727 3.030859 4.210100 0.000000 2.853164 3.116995 4.097078 4.257124 3.799243 3.767229 1.404644 0.000000 2.841018 4.075315 3.079227 5.387976 3.827002 3.727795 1.406040 2.468716 0.000000 4.686396 5.388566 5.383122 2.987444 5.556740 1.418954 2.792519 2.448148 2.459591 0.000000 4.170394 4.505394 5.231458 2.898954 5.033767 2.496146 2.425502 1.410220 2.852570 1.423892 0.000000 4.151276 5.204135 4.468661 4.389289 5.047676 2.427646 2.410798 2.829915 1.406296 1.424952 2.466717 0.000000 2.816233 3.133105 4.090699 7.480368 1.474175 7.005804 3.553764 3.801334 4.559933 5.719879 4.951992 5.549847 0.000000 7.107682 7.558204 7.911077 1.262843 7.875218 1.404645 5.236854 4.477625 4.993667 2.545759 3.071423 3.779283 7.749870 0.000000 8.505288 9.036675 9.183703 2.455926 9.254970 2.454053 6.615038 5.966402 6.176720 3.835868 4.571317 4.840019 9.168684 1.527311 0.000000 2.962199 2.666571 4.427295 4.710772 3.799646 4.671108 2.173243 1.094933 3.452112 3.447264 2.182532 3.924028 3.536973 5.173810 6.696636 0.000000 2.942565 4.386837 2.600610 6.431898 3.847808 4.614581 2.175370 3.452496 1.094853 3.461191 3.946713 2.188467 4.863882 5.946270 7.023363 4.342182 0.000000 5.037109 5.114596 6.212932 2.177817 5.822213 2.738632 3.424418 2.183953 3.943340 2.177473 1.090935 3.450678 5.517942 2.773977 4.292734 2.533161 5.037453 0.000000 5.007988 6.173688 5.050946 4.899033 5.843285 2.640783 3.408019 3.927012 2.167006 2.190246 3.460547 1.097193 6.445448 4.042233 4.795194 5.020915 2.518452 4.355716 0.000000 2.373846 3.623441 2.797048 7.989980 1.031496 6.868216 3.252690 4.210908 3.677167 5.565823 5.290365 4.870098 2.157180 7.921106 9.211942 4.440335 3.507717 6.162177 5.517093 0.000000 6.570801 7.403978 6.988813 3.222002 7.378726 1.023261 4.710470 4.523173 3.936840 2.075258 3.378266 2.533202 7.604293 2.067227 2.507995 5.504314 4.644046 3.744005 2.295782 7.204196 0.000000 3.237156 3.670970 4.577109 6.618609 2.189511 6.227740 3.343939 3.362129 4.269696 5.038567 4.289531 5.027375 1.111203 6.894390 8.282359 3.219082 4.746800 4.789158 5.924662 2.585824 6.851509 0.000000 3.740739 4.041077 4.815139 8.408723 2.092348 7.951588 4.603339 4.886044 5.505582 6.706745 5.983652 6.494954 1.104396 8.680637 10.065765 4.606762 5.703726 6.514908 7.329395 2.530021 8.518958 1.803809 0.000000 2.890417 2.595473 4.326766 7.509209 2.097605 7.278064 3.752874 3.762704 4.971360 5.974986 5.000016 5.956352 1.103138 7.919001 9.397485 3.201830 5.367928 5.442778 6.937216 3.020350 7.969419 1.806477 1.780481 0.000000 8.769073 9.449840 9.397053 3.167399 9.350519 2.772751 6.888058 6.362073 6.329393 4.137647 5.012413 4.969989 9.266606 2.185892 1.105934 7.154539 7.102294 4.851576 4.785720 9.199699 2.585229 8.333948 10.092937 9.613856 0.000000 9.252431 9.646535 10.039047 2.566471 9.981900 3.372478 7.383687 6.580329 7.085991 4.668653 5.170383 5.798257 9.772597 2.147012 1.099050 7.185789 7.986236 4.677417 5.843674 10.006323 3.576890 8.857523 10.658924 9.929462 1.791259 0.000000 8.750943 9.310941 9.274929 3.193326 9.660293 2.746843 6.870130 6.343905 6.305334 4.116506 4.995154 4.942752 9.719189 2.188894 1.105757 7.128647 7.067903 4.835498 4.749445 9.598513 2.536180 8.903842 10.658625 9.936723 1.790797 1.792076 0.000000 C9H12N2O3S 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 0 216.1728999999999 AuxInfo=1/0/N:15,13,11,12,8,9,14,10,7,5,6,4,2,3,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27SO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s7;s7;s6;s8s10;s9s10;s5;s4s6;s14;s8;s9;s11;s12;s5;s6;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3174805 0.2222589 0.2089969 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= 7021 NPrTT= 35330 LenC2= 6169 LenP2D= 19985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.03D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1081.65606572617 -1081.07009352657 0.585972199600 -1081.84786981766 -0.777776291091 -1082.03204381264 -0.184173994979 -1082.23102303065 -0.198979218010 -1082.27229149852 -0.041268467877 -1082.29589579416 -0.023604295632 -1082.29960973001 -0.003713935856 -1082.30017404221 -0.000564312198 -1082.30025789716 -0.000083854952 -1082.30027063814 -0.000012740978 -1082.30027226939 -0.000001631250 -1082.30037234381 -0.000100074420 -1082.30037240672 -0.000000062914 -1082.30037239329 0.000000013438 -1082.30037254387 -0.000000150583 -1082.30037255244 -0.000000008571 -1082.30037255302 -0.000000000583 -1082.30037255321 -0.000000000187 -1082.30037255321 0.000000000003 -1082.30037255324 -0.000000000029 -1082.30037255 21 1.078056014956e+03 -4.709966259264e+03 1.466060724282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 2818572288 MDV= 2679781934 LenX= 2679781934 LenY= 2679748369 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741815. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.71D-15 1.19D-09 XBig12= 4.54D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.71D-15 1.19D-09 XBig12= 1.91D+02 3.28D+00. 81 vectors produced by pass 2 Test12= 8.71D-15 1.19D-09 XBig12= 4.95D-01 1.04D-01. 81 vectors produced by pass 3 Test12= 8.71D-15 1.19D-09 XBig12= 2.46D-04 1.58D-03. 64 vectors produced by pass 4 Test12= 8.71D-15 1.19D-09 XBig12= 5.33D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 8.71D-15 1.19D-09 XBig12= 4.07D-12 2.57D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.19D-09 XBig12= 1.57D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.612 -0.577 140.775 1.049 11.820 97.507 369.703 16.433 344.802 -1.516 61.782 196.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT954.700S 2017-07-21T09:04:10.000+02:00 -88.30434 -18.76407 -18.76358 -18.76352 -14.06958 -14.03289 -10.03370 -9.98832 -9.96107 -9.94545 -9.94328 -9.94172 -9.93719 -9.93041 -9.92482 -7.89506 -5.91486 -5.91321 -5.91237 -0.97789 -0.97760 -0.89119 -0.88303 -0.83364 -0.81003 -0.73148 -0.71286 -0.69065 -0.65354 -0.61673 -0.59911 -0.57473 -0.54312 -0.51756 -0.49717 -0.45616 -0.45323 -0.43987 -0.43224 -0.43041 -0.42358 -0.40755 -0.39835 -0.39061 -0.38399 -0.38165 -0.37092 -0.36764 -0.36235 -0.34428 -0.33900 -0.30211 -0.26056 -0.25853 -0.24391 -0.24025 -0.23967 -0.23080 -0.22713 -0.21654 -0.08911 -0.07992 -0.07032 -0.04491 -0.01052 -0.00058 0.01707 0.02522 0.05726 0.07449 0.07827 0.08784 0.10235 0.11199 0.11490 0.12311 0.14068 0.14751 0.14937 0.15627 0.16027 0.16339 0.17842 0.18782 0.19697 0.22414 0.23048 0.23696 0.24893 0.25125 0.25595 0.26303 0.28142 0.28395 0.29231 0.30877 0.31721 0.32311 0.33062 0.34006 0.35121 0.35719 0.37035 0.37628 0.38494 0.39304 0.40650 0.41100 0.43118 0.44586 0.46124 0.46954 0.48231 0.48973 0.49647 0.52591 0.54519 0.55059 0.58060 0.58679 0.59639 0.60758 0.61570 0.63384 0.65929 0.66021 0.68963 0.71339 0.74381 0.75146 0.78075 0.78245 0.80388 0.80647 0.81426 0.83609 0.87198 0.87548 0.89053 0.90785 0.93324 0.94662 0.95957 0.96288 0.97843 0.99241 1.02633 1.03070 1.05942 1.07280 1.08148 1.10257 1.13580 1.17650 1.21137 1.25746 1.30141 1.35643 1.36930 1.44249 1.45189 1.52801 1.65271 5.05406 5.07944 5.13177 7.36369 22.25491 22.38559 22.51201 22.52259 22.54527 22.58993 22.60036 22.69013 22.74961 31.41353 31.46633 41.44174 41.44568 41.51776 191.60499 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 S O O O N N C C C C C C C C C H H H H H H H H H H H H 0.993875 -0.532373 -0.538473 -0.246769 -0.479835 -0.444685 -0.124913 -0.217111 -0.225650 0.505315 -0.333751 -0.426438 -0.603809 0.222344 -0.796171 0.282177 0.288095 0.320136 0.232215 0.310061 0.315154 0.218072 0.251850 0.275950 0.241014 0.273902 0.239817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O N N C C C C C C C C C 0.993875 -0.532373 -0.538473 -0.246769 -0.169774 -0.129531 -0.124913 0.065066 0.062445 0.505315 -0.013615 -0.194223 0.142063 0.222344 -0.041437 0.00000 -2.63947313e+00 6.61078809e-01 2.19259408e+00 2.29612277e+02 -5.77278447e-01 1.40774860e+02 1.04948274e+00 1.18203885e+01 9.75066660e+01 -67.1350 -10.0657 -4.1059 -0.0013 0.0007 0.0018 1.4173 34.3561 38.9248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.1326 34.3273 38.7107 62.7830 76.8706 98.9292 108.7025 147.9450 171.2729 187.6247 204.6480 214.1910 278.4643 294.0219 330.8020 344.1641 350.7536 382.8168 413.2840 434.7653 461.5558 524.2309 551.5462 583.0343 618.9178 652.1989 670.3267 689.2853 725.5746 808.0421 819.8036 833.1648 866.9864 928.0540 951.9614 959.7226 982.4939 989.6187 997.7085 1033.0711 1033.7794 1050.1987 1094.4692 1102.4537 1119.4560 1181.8322 1217.0746 1263.2150 1292.9443 1332.5232 1368.0845 1379.0526 1404.5771 1415.0166 1446.7142 1466.3443 1468.0047 1473.9641 1482.4221 1504.1741 1593.9935 1599.2335 1640.5910 2939.2953 2989.3030 3051.1174 3074.3096 3096.2909 3122.6330 3138.3968 3156.1827 3159.8744 3197.3666 3448.3748 3521.4772 1.0540 5.6211 3.4592 3.5739 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