Gaussian 09 GINC-KIMIK2131 CBGUSER 000036656 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,11,10,8,7,6,5,13,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s7;s8s10;s1;s2s4s6;s12;s2;s7;s8;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3358.inp" -scrdir="/scratch/" chk=000036656.chk nprocshared=8 mem=31GB #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 000036656 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 5 5 5 6 6 7 7 8 8 10 10 11 12 12 12 14 14 14 15 15 15 9 12 13 15 9 13 6 7 9 8 13 10 16 11 17 11 18 19 14 20 21 22 23 24 25 26 27 1.3671 1.4317 1.3672 1.4316 1.2366 1.2366 1.3949 1.395 1.4571 1.395 1.4571 1.3948 1.0869 1.3949 1.0871 1.3948 1.086 1.0861 1.5138 1.0955 1.0955 1.0935 1.0951 1.0951 1.094 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 6 6 7 5 5 8 5 5 10 6 6 11 1 1 3 7 7 11 8 8 10 1 1 1 14 14 20 2 2 4 12 12 12 22 22 23 2 2 2 25 25 26 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 15 7 9 9 8 13 13 10 16 16 11 17 17 3 5 5 11 18 18 10 19 19 14 20 21 20 21 21 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 116.763 116.7542 119.9974 121.2996 118.703 119.9923 121.3031 118.7045 120.0073 121.8877 118.0989 120.0003 120.6874 119.3122 124.1983 111.4684 124.3333 119.9948 120.0295 119.9754 120.0078 120.0048 119.9874 109.0151 109.3793 109.3862 109.8258 109.8356 109.3835 124.1999 111.4638 124.3363 110.9667 110.5924 110.5935 108.8559 108.8568 106.8616 110.1638 110.1319 108.15 110.7054 108.8235 108.8051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 15 15 13 13 13 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 8 8 5 5 16 16 6 6 17 17 7 7 18 18 1 1 1 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 12 12 12 13 13 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 5 14 20 21 4 6 25 26 27 8 13 8 13 10 16 10 16 1 3 1 3 11 17 11 17 2 4 2 4 11 18 11 18 10 19 10 19 8 19 8 19 22 23 24 22 23 24 22 23 24 0.0104 -179.9338 179.999 -59.9015 59.8834 0.0029 -179.9452 61.126 -61.27 179.9484 -0.0001 179.9706 -179.9844 -0.0138 0.0031 179.0884 179.9879 -0.9269 149.9214 -30.0227 -30.0632 149.9927 0.0023 -179.997 -179.9691 0.0317 -90.0257 90.0263 89.9453 -90.0028 -0.0083 179.7911 -179.1278 0.6715 -0.0075 -179.946 179.9918 0.0533 0.0105 179.949 -179.789 0.1495 179.9794 -59.1097 59.0666 60.1557 -178.9334 -60.757 -60.1826 60.7284 178.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 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= 6555 NPrTT= 33762 LenC2= 6018 LenP2D= 20076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.73D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00580 0.00793 0.00901 0.01286 0.01946 0.01983 0.02053 0.02131 0.02152 0.02157 0.02159 0.02167 0.02173 0.02238 0.03749 0.05046 0.05308 0.05504 0.05657 0.05821 0.06130 0.10202 0.10739 0.11099 0.13575 0.14768 0.15491 0.15990 0.15999 0.16002 0.16007 0.16008 0.16034 0.16097 0.16153 0.21743 0.22002 0.22642 0.23388 0.24358 0.24786 0.24914 0.24996 0.25263 0.25707 0.26382 0.30847 0.32919 0.33081 0.34187 0.34231 0.34237 0.34273 0.34359 0.34360 0.34512 0.34671 0.35169 0.35204 0.35272 0.35307 0.37032 0.39318 0.40816 0.42334 0.43968 0.46446 0.46481 0.47138 0.49650 0.50709 0.51477 0.87781 0.88833 RFO step: Lambda=-5.85385492D-08. 1 2 3 0.00140035 0.00000156 0.00000000 0.00000133 0.00000021 0.00000021 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 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 2.64094 2.82538 2.63032 2.79904 2.37145 2.36812 2.69300 2.67973 2.82985 2.67377 2.83796 2.66553 2.06594 2.66710 2.06853 2.67133 2.06943 2.06944 2.88169 2.08863 2.08805 2.08866 2.08491 2.08529 2.08398 2.08438 2.07649 2.01869 2.01649 2.08238 2.10860 2.08711 2.08767 2.15547 2.03987 2.10602 2.06992 2.10710 2.10521 2.07197 2.10597 2.14269 1.94636 2.19326 2.09259 2.09214 2.09834 2.09157 2.09228 2.09933 1.86327 1.89078 1.88724 1.96786 1.96566 1.88618 2.15934 1.94189 2.17873 1.91511 1.93589 1.93742 1.89117 1.89007 1.89294 1.92921 1.90348 1.83134 1.91418 1.94479 1.93922 -0.00339 3.09547 -3.12666 -1.00287 1.03732 -0.18222 3.04203 0.89288 -1.21288 2.99147 -0.04525 3.07564 2.98748 -0.17482 0.02037 -3.13944 -3.01371 0.10967 2.76696 -0.41886 -0.48379 2.61357 0.03640 -3.11341 -3.08583 0.04754 -0.87295 2.35240 2.24846 -0.80938 0.01394 3.13864 -3.10905 0.01565 -0.00203 3.13571 -3.13525 0.00250 -0.02323 3.12222 3.13531 -0.00241 -3.13456 -1.04566 1.06014 1.07434 -3.11994 -1.01415 -1.06588 1.02302 3.12882 -0.00001 0.00004 -0.00001 0.00003 0.00002 0.00004 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00014 0.00043 -0.00005 0.00031 -0.00011 -0.00002 -0.00004 0.00006 0.00003 0.00002 -0.00017 -0.00003 -0.00002 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 -0.00001 -0.00017 -0.00005 -0.00003 0.00025 -0.00026 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00012 0.00010 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00016 -0.00012 -0.00017 0.00006 0.00012 0.00023 0.00003 0.00000 -0.00002 0.00009 0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00010 -0.00029 -0.00007 0.00033 0.00007 0.00003 0.00013 -0.00011 0.00049 0.00041 0.00053 -0.00027 -0.00037 -0.00198 -0.00214 -0.00199 -0.00006 -0.00029 -0.00052 -0.00075 -0.00005 -0.00004 0.00037 0.00038 -0.00122 -0.00147 -0.00167 -0.00192 0.00009 0.00013 0.00031 0.00035 0.00224 0.00214 0.00202 0.00192 0.00013 0.00008 0.00013 0.00007 -0.00001 0.00001 -0.00005 -0.00003 -0.00011 -0.00012 -0.00005 -0.00007 0.00014 0.00017 0.00011 0.00034 0.00038 0.00032 -0.00010 -0.00007 -0.00013 -0.00002 0.00008 -0.00003 0.00006 0.00003 0.00006 -0.00002 0.00002 0.00007 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00027 -0.00004 -0.00006 0.00012 0.00005 -0.00008 0.00003 0.00001 0.00006 -0.00008 0.00000 -0.00004 0.00004 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00006 -0.00016 0.00007 -0.00008 0.00008 0.00008 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00000 -0.00008 0.00010 0.00006 0.00002 -0.00009 -0.00033 -0.00021 0.00079 0.00092 0.00097 0.00048 0.00018 -0.00282 -0.00284 -0.00274 0.00006 0.00002 0.00025 0.00021 0.00003 -0.00009 -0.00014 -0.00027 -0.00015 -0.00003 0.00003 0.00015 -0.00011 -0.00005 -0.00007 -0.00001 -0.00008 -0.00038 -0.00012 -0.00042 -0.00007 0.00006 0.00005 0.00019 0.00007 0.00005 0.00001 -0.00001 0.00002 0.00004 -0.00011 -0.00009 0.00023 0.00026 0.00020 0.00010 0.00012 0.00007 0.00001 0.00003 -0.00002 0.00011 0.00051 -0.00008 0.00037 -0.00008 0.00004 -0.00006 0.00008 0.00010 0.00001 -0.00016 0.00000 -0.00003 -0.00003 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00007 -0.00007 -0.00002 0.00001 0.00001 -0.00009 -0.00005 0.00002 -0.00019 0.00022 -0.00007 0.00019 -0.00015 0.00006 -0.00007 0.00001 0.00002 0.00011 -0.00014 0.00002 -0.00005 0.00003 -0.00004 -0.00007 0.00011 0.00001 0.00004 -0.00005 -0.00004 0.00006 -0.00002 -0.00014 -0.00005 -0.00032 0.00013 0.00004 0.00031 0.00011 -0.00001 -0.00007 0.00010 0.00003 -0.00002 -0.00002 0.00000 -0.00010 -0.00010 -0.00038 0.00002 0.00039 0.00009 -0.00006 -0.00019 -0.00032 0.00128 0.00133 0.00149 0.00021 -0.00018 -0.00480 -0.00498 -0.00473 -0.00001 -0.00028 -0.00027 -0.00054 -0.00001 -0.00013 0.00023 0.00011 -0.00137 -0.00151 -0.00163 -0.00177 -0.00002 0.00009 0.00024 0.00034 0.00217 0.00176 0.00191 0.00150 0.00006 0.00014 0.00018 0.00026 0.00006 0.00006 -0.00004 -0.00005 -0.00008 -0.00008 -0.00017 -0.00017 0.00037 0.00042 0.00031 0.00044 0.00050 0.00039 -0.00009 -0.00004 -0.00015 2.64105 2.82589 2.63024 2.79942 2.37137 2.36816 2.69294 2.67981 2.82994 2.67378 2.83780 2.66553 2.06591 2.66706 2.06853 2.67137 2.06943 2.06944 2.88166 2.08856 2.08797 2.08865 2.08492 2.08530 2.08389 2.08433 2.07651 2.01850 2.01671 2.08231 2.10879 2.08696 2.08772 2.15540 2.03988 2.10605 2.07002 2.10697 2.10523 2.07193 2.10600 2.14265 1.94629 2.19336 2.09260 2.09218 2.09829 2.09153 2.09234 2.09931 1.86313 1.89073 1.88692 1.96799 1.96570 1.88649 2.15945 1.94188 2.17866 1.91521 1.93593 1.93740 1.89115 1.89007 1.89285 1.92911 1.90311 1.83137 1.91456 1.94488 1.93916 -0.00358 3.09515 -3.12538 -1.00154 1.03881 -0.18201 3.04184 0.88808 -1.21786 2.98673 -0.04525 3.07536 2.98720 -0.17537 0.02036 -3.13957 -3.01348 0.10978 2.76559 -0.42036 -0.48542 2.61180 0.03639 -3.11332 -3.08559 0.04789 -0.87078 2.35415 2.25036 -0.80789 0.01400 3.13878 -3.10887 0.01591 -0.00197 3.13577 -3.13529 0.00245 -0.02332 3.12214 3.13514 -0.00258 -3.13419 -1.04524 1.06045 1.07479 -3.11944 -1.01376 -1.06597 1.02298 3.12867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.008282 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.613745e-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 2 2 3 4 5 5 5 6 6 7 7 8 8 10 10 11 12 12 12 14 14 14 15 15 15 9 12 13 15 9 13 6 7 9 8 13 10 16 11 17 11 18 19 14 20 21 22 23 24 25 26 27 1.3975 1.4951 1.3919 1.4812 1.2549 1.2532 1.4251 1.4181 1.4975 1.4149 1.5018 1.4105 1.0932 1.4114 1.0946 1.4136 1.0951 1.0951 1.5249 1.1053 1.1049 1.1053 1.1033 1.1035 1.1028 1.103 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 6 6 7 5 5 8 5 5 10 6 6 11 1 1 3 7 7 11 8 8 10 1 1 1 14 14 20 2 2 4 12 12 12 22 22 23 2 2 2 25 25 26 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 15 7 9 9 8 13 13 10 16 16 11 17 17 3 5 5 11 18 18 10 19 19 14 20 21 20 21 21 4 6 6 22 23 24 23 24 24 25 26 27 26 27 27 115.6625 115.5363 119.3114 120.8136 119.5824 119.6145 123.4995 116.876 120.6662 118.5975 120.728 120.6199 118.7153 120.6631 122.767 111.5182 125.6644 119.8964 119.8706 120.2259 119.8382 119.8785 120.2829 106.7575 108.3338 108.131 112.75 112.6238 108.0702 123.7209 111.2621 124.8321 109.7279 110.9186 111.0059 108.356 108.2928 108.4576 110.5359 109.0616 104.9283 109.6742 111.4282 111.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 15 15 13 13 13 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 8 8 5 5 16 16 6 6 17 17 7 7 18 18 1 1 1 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 9 9 12 12 12 13 13 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 5 14 20 21 4 6 25 26 27 8 13 8 13 10 16 10 16 1 3 1 3 11 17 11 17 2 4 2 4 11 18 11 18 10 19 10 19 8 19 8 19 22 23 24 22 23 24 22 23 -0.1943 177.3574 -179.1446 -57.4604 59.4341 -10.4402 174.2954 51.1582 -69.4929 171.3983 -2.5924 176.221 171.1699 -10.0166 1.1672 -179.8764 -172.673 6.2834 158.5353 -23.9988 -27.7191 149.7468 2.0858 -178.3852 -176.8049 2.7241 -50.0164 134.7823 128.8271 -46.3741 0.7988 179.8309 -178.1352 0.8968 -0.1166 179.6628 -179.6364 0.143 -1.3312 178.8903 179.6402 -0.1382 -179.5971 -59.912 60.7413 61.5553 -178.7596 -58.1063 -61.0702 58.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,11,10,8,7,6,5,13,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s7;s8s10;s1;s2s4s6;s12;s2;s7;s8;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452759 0.000000 2.301878 3.359222 0.000000 4.827060 2.301971 2.959283 0.000000 2.334618 3.199167 2.384299 3.279430 0.000000 3.585790 2.334581 2.940384 2.384254 1.394930 0.000000 2.706437 4.425448 3.561179 4.545049 1.395019 2.416136 0.000000 4.705219 3.164860 4.313224 3.243159 2.416083 1.395030 2.789739 0.000000 1.367139 3.441976 1.236589 3.478664 1.457124 2.486152 2.453934 3.759918 0.000000 4.074976 4.914302 4.758039 5.048784 2.416147 2.789987 1.394804 2.416065 3.738614 0.000000 4.900167 4.400608 5.059564 4.518865 2.789780 2.416137 2.415841 1.394880 4.246656 1.394842 0.000000 1.431674 5.271439 2.718894 5.599160 3.662968 4.812661 4.113868 6.034236 2.383592 5.492998 6.317909 0.000000 4.161264 1.367242 2.775710 1.236570 2.486135 1.457056 3.759912 2.453903 2.908961 4.246796 3.738589 5.099230 0.000000 2.398615 6.488060 4.207107 7.029790 4.718957 5.963812 4.810546 7.052471 3.672384 6.108239 7.113880 1.513751 6.420143 0.000000 5.469749 1.431613 4.048979 2.718798 4.502212 3.662807 5.796188 4.459729 4.469251 6.329933 5.763138 6.023456 2.383512 7.290167 0.000000 2.439875 5.269371 3.850341 5.385757 2.174734 3.413436 1.086929 3.876168 2.692594 2.134244 3.387635 3.717198 4.656699 4.154945 6.593953 0.000000 5.673325 3.252428 5.021751 3.295714 3.405855 2.162371 3.876785 1.087104 4.645207 3.396522 2.147611 6.950626 2.671776 8.024767 4.344038 4.963072 0.000000 4.720336 5.970567 5.682837 6.115736 3.400510 3.876019 2.154324 3.400049 4.606957 1.086036 2.153783 6.092735 5.332799 6.497261 7.393345 2.450340 4.291173 0.000000 5.953826 5.208902 6.128691 5.328372 3.875867 3.400402 3.399996 2.154172 5.332716 2.153952 1.086087 7.378521 4.606777 8.114877 6.516606 4.279191 2.470226 2.480294 0.000000 2.071406 5.746660 2.694136 5.644966 4.004709 5.142834 4.474605 6.390893 2.665492 5.866462 6.695160 1.095519 5.368094 2.148603 6.428416 4.048567 7.298698 6.459807 7.761507 0.000000 2.071485 4.881773 2.694103 5.427495 4.004044 4.930081 4.712245 6.225071 2.665465 6.053895 6.702351 1.095508 4.935332 2.148720 5.427413 4.507488 7.037436 6.758504 7.770454 1.787997 0.000000 3.356030 7.234755 4.838842 7.734879 5.689983 6.894219 5.866092 8.044793 4.520231 7.183172 8.170089 2.161430 7.213502 1.093496 7.890218 5.210785 8.991511 7.576806 9.183907 2.498045 2.498359 0.000000 2.655815 6.367277 4.631896 7.250964 4.815758 5.988310 4.849782 6.989710 3.954229 6.042834 7.013001 2.157981 6.484823 1.095132 7.201118 4.258811 7.938214 6.403344 7.969557 3.062814 2.497140 1.780197 0.000000 2.655471 7.041461 4.631743 7.412272 4.815938 6.161483 4.622613 7.135022 3.953978 5.857680 7.005802 2.157954 6.814384 1.095079 7.970480 3.777710 8.166626 6.092023 7.960524 2.497171 3.062852 1.780164 1.759041 0.000000 6.333671 2.079930 4.759160 2.719724 5.077292 4.021351 6.341991 4.583309 5.219843 6.712349 5.953801 6.960277 2.685343 8.271941 1.094005 7.226927 4.223661 7.779080 6.589731 7.286977 6.421904 8.893724 8.218285 8.899640 0.000000 5.267616 2.079548 3.597660 2.721217 4.636243 4.022024 6.004455 5.041649 4.278337 6.730064 6.322590 5.597497 2.685897 6.932075 1.094021 6.692392 5.061444 7.800299 7.168133 5.884633 4.924440 7.420358 6.965872 7.663677 1.800017 0.000000 5.898529 2.054135 4.776403 3.788717 5.143934 4.387555 6.361065 5.103459 5.083501 6.874379 6.328264 6.383294 3.287344 7.517435 1.093146 7.118333 4.975458 7.898424 7.039293 6.919169 5.685183 8.079829 7.290807 8.273732 1.778636 1.778444 0.000000 0.7360441 0.4771403 0.3236691 -10.02502 -9.95396 -9.94345 -9.93237 -9.93089 -9.92029 -9.91969 -9.91805 -9.91627 -9.89317 -1.03100 -1.02445 -0.94683 -0.93902 -0.81206 -0.73171 -0.72317 -0.69828 -0.66630 -0.61705 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1.09865 1.12283 1.13290 1.18354 1.21291 1.23892 1.27059 1.27776 1.31293 1.47665 1.66954 1.69814 1.73721 1.75913 22.26892 22.48720 22.49489 22.51091 22.56180 22.57419 22.59642 22.62637 22.67914 22.70152 22.80342 41.50871 41.51205 41.55703 41.56099 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 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 -18.80870 -18.80703 -18.75822 -18.75498 -10.02767 -10.02502 -9.95396 -9.94345 -9.93237 -9.93089 -9.92029 -9.91969 -9.91805 -9.91627 -9.89317 -1.03100 -1.02445 -0.94683 -0.93902 -0.81206 -0.73171 -0.72317 -0.69828 -0.66630 -0.61705 -0.58060 -0.57416 -0.53100 -0.51230 -0.49621 -0.46571 -0.45349 -0.44216 -0.42648 -0.42134 -0.41227 -0.40598 -0.39925 -0.38378 -0.37350 -0.36310 -0.35787 -0.34502 -0.34361 -0.33466 -0.32402 -0.31996 -0.30169 -0.29661 -0.26054 -0.25879 -0.25300 -0.24532 -0.22567 -0.21883 -0.08276 -0.05165 -0.03971 -0.00349 0.06098 0.07492 0.08843 0.09712 0.10293 0.10482 0.11214 0.12581 0.13763 0.14794 0.16354 0.16535 0.17037 0.17704 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3.441499 2.183099 7.122232 2.647619 8.219244 4.827794 5.006511 0.000000 4.821926 6.073554 5.776828 6.224412 3.447347 3.930466 2.174276 3.438675 4.690425 1.095098 2.180853 6.247728 5.428863 6.629874 7.542348 2.514613 4.350784 0.000000 6.106430 5.601639 6.208538 5.083719 3.933484 3.444693 3.438743 2.175114 5.423069 2.181466 1.095102 7.576791 4.659991 8.323592 6.929639 4.349886 2.515164 2.517118 0.000000 2.120515 5.251612 2.666440 6.344000 4.067412 5.204128 4.571064 6.449780 2.694169 5.958028 6.771937 1.105255 5.499062 2.202392 5.922815 4.120614 7.334578 6.559372 7.840003 0.000000 2.117665 4.461121 2.688243 6.117161 4.100659 5.084884 4.828717 6.420925 2.705225 6.217752 6.904178 1.104946 5.141980 2.200600 4.990072 4.530837 7.234488 6.918205 7.993619 1.788886 0.000000 3.396402 6.881906 4.869785 8.455835 5.788547 7.053022 5.972096 8.234858 4.581427 7.331103 8.359860 2.164460 7.440909 1.105274 7.525016 5.231288 9.190132 7.715615 9.395302 2.553183 2.548074 0.000000 2.674781 6.105696 4.661151 7.872929 4.911261 6.178113 4.951479 7.244248 4.003170 6.227005 7.269885 2.178080 6.722151 1.103289 6.952553 4.233601 8.218612 6.576009 8.265093 3.115487 2.549774 1.790789 0.000000 2.683096 6.710811 4.652684 8.056543 4.891136 6.284102 4.709090 7.278007 4.001599 5.976498 7.153130 2.179328 7.005498 1.103485 7.654244 3.799915 8.314894 6.206230 8.125481 2.550141 3.115150 1.790235 1.790483 0.000000 6.108243 2.134498 4.459635 2.567259 5.004657 4.100788 6.334929 4.892302 4.979576 6.864063 6.247890 6.674891 2.666142 8.014012 1.102793 7.112510 4.669596 7.943994 6.980076 6.930720 6.076833 8.608556 7.995630 8.667417 0.000000 5.117252 2.116053 3.201138 2.915517 4.577180 4.096240 5.991499 5.256050 4.047740 6.831408 6.522205 5.376945 2.776234 6.796257 1.103008 6.574515 5.342541 7.905741 7.425923 5.487311 4.720560 7.260029 6.949376 7.495060 1.803282 0.000000 5.323544 2.059105 4.074660 3.797219 4.892216 4.447539 6.194184 5.507801 4.514801 6.981259 6.691829 5.664666 3.306277 6.864052 1.098831 6.758565 5.600778 8.011621 7.559338 6.104429 4.885334 7.366582 6.728098 7.663472 1.819064 1.815781 0.000000 0.7245372 0.4728102 0.3066127 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= 170 170 170 170 170 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 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= 6555 NPrTT= 33762 LenC2= 6004 LenP2D= 19970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.37D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.027472826173 -725.867639777838 0.159833048335 -726.199111210467 -0.331471432629 -726.228697481341 -0.029586270873 -726.338776638606 -0.110079157265 -726.348928771307 -0.010152132701 -726.349677958028 -0.000749186721 -726.349923589192 -0.000245631164 -726.349952905638 -0.000029316446 -726.349955759532 -0.000002853894 -726.349970390508 -0.000014630976 -726.349970589652 -0.000000199144 -726.349970517276 0.000000072376 -726.349970633166 -0.000000115890 -726.349970645509 -0.000000012343 -726.349970645781 -0.000000000272 -726.349970645831 -0.000000000050 -726.349970645838 -0.000000000008 -726.349970646 18 7.239737922332e+02 -3.671832273388e+03 1.235002422190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.19400329e-01 6.18036482e-01 -1.11647391e+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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000220481 0.021525429 -0.010849663 0.006465715 0.014341993 -0.021043664 0.001955922 -0.027940241 0.011320803 -0.012843475 -0.011773133 0.016208945 0.007951761 0.008515492 -0.003166202 -0.004266586 0.009034340 -0.003026797 0.004770530 0.016630880 -0.000788399 -0.009876444 0.001943964 -0.000941875 -0.005498328 0.002919674 -0.001045937 0.003565287 0.009890214 -0.000129670 -0.008416509 0.007673675 -0.001529614 0.023309378 -0.015725560 0.002842372 0.001286213 -0.009844266 0.009476859 -0.002139469 0.008573081 -0.004393155 -0.005028296 -0.021622444 -0.002287138 0.005304359 -0.004191834 -0.000177145 -0.004456086 -0.003340478 -0.000453774 0.001833189 0.005950076 -0.000395362 -0.004691367 0.004093372 -0.001128161 -0.001322881 -0.004582743 0.006936082 -0.003289318 -0.007418069 0.001031237 0.004510008 -0.004484120 0.001185836 -0.000046832 -0.000613746 -0.006437872 0.003030367 0.004839177 0.003406078 -0.005009209 -0.003143307 0.005226739 0.001076567 -0.004217170 0.006262928 0.001605023 0.002965745 -0.006103451 0.027940241 0.008507738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.368583220562 -726.368651970732 -0.000068750169 -726.368649695697 0.000002275035 -726.368652735333 -0.000003039637 -726.368652790686 -0.000000055352 -726.368652858650 -0.000000067964 -726.368652860176 -0.000000001526 -726.368652860230 -0.000000000055 -726.368652860259 -0.000000000028 -726.368652860244 0.000000000015 -726.368652860 10 7.229537892948e+02 -3.642550954749e+03 1.221106962268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 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 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 -18.807787 -18.802593 -18.761695 -18.757643 -10.032603 -10.028912 -9.959859 -9.943623 -9.941910 -9.940954 -9.926824 -9.925730 -9.925408 -9.925344 -9.899538 -1.009648 -1.004001 -0.931217 -0.926882 -0.801887 -0.721978 -0.712773 -0.693931 -0.655586 -0.609158 -0.574044 -0.568923 -0.526110 -0.506998 -0.484712 -0.459287 -0.440496 -0.429947 -0.424776 -0.416751 -0.405461 -0.400208 -0.393200 -0.379758 -0.373648 -0.361457 -0.354750 -0.350102 -0.338913 -0.333065 -0.323835 -0.320502 -0.305022 -0.298127 -0.261237 -0.251358 -0.247788 -0.245700 -0.228937 -0.222592 -0.095036 -0.067343 -0.024999 -0.007655 0.047495 0.053589 0.084524 0.092825 0.098162 0.099236 0.107167 0.125078 0.132482 0.144563 0.155401 0.158517 0.162683 0.169032 0.177697 0.183557 0.186875 0.191217 0.193122 0.209193 0.219684 0.231751 0.244280 0.244531 0.256875 0.259619 0.265292 0.269489 0.280356 0.282361 0.289684 0.293834 0.302564 0.310405 0.323666 0.327978 0.341937 0.351457 0.362031 0.366839 0.373049 0.379109 0.388764 0.399141 0.406392 0.427960 0.442154 0.449322 0.453263 0.457298 0.476043 0.486043 0.495682 0.520259 0.544299 0.559525 0.600864 0.606501 0.623235 0.651710 0.671078 0.677866 0.705494 0.720555 0.724593 0.760626 0.788808 0.802002 0.844927 0.854046 0.861756 0.862985 0.883521 0.906329 0.919650 0.935048 0.948999 0.959471 1.000563 1.002719 1.022797 1.035854 1.060194 1.067883 1.079039 1.084015 1.098791 1.106407 1.127498 1.165734 1.221704 1.234892 1.239681 1.262249 1.305864 1.457595 1.644739 1.661619 1.723662 1.792055 22.260741 22.477852 22.487518 22.508929 22.541831 22.563593 22.584203 22.615400 22.663686 22.686034 22.769436 41.498498 41.507975 41.537197 41.581084 29.115644 29.115939 29.116825 29.117028 15.955744 15.955799 15.959738 15.958438 15.953197 15.952962 15.955670 15.955050 15.954550 15.954782 15.956566 2.468888 2.502049 2.807130 2.825725 1.529701 1.599325 1.632533 1.599232 1.678610 1.643964 1.591741 1.530469 1.498877 1.770260 1.503394 1.595952 1.209039 1.346091 1.385151 1.564397 2.051939 1.316295 1.940902 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13241 0.85926 0.95051 0.90551 0.99394 1.18503 1.23357 0.17845 0.40145 0.44192 1.13242 0.85927 0.95323 0.89251 1.23994 1.00268 1.17032 0.43876 0.19511 0.37779 1.13253 0.85914 0.97483 0.86841 1.28508 1.05988 1.02945 0.44311 0.25128 0.34216 1.13254 0.85914 0.97672 0.86320 1.03014 1.25954 1.08258 0.28660 0.41270 0.33301 1.17434 0.81380 0.75259 0.49478 0.89999 0.91094 0.79591 -0.10555 -0.08802 0.21826 1.17434 0.81381 0.75603 0.45819 0.91961 0.90098 0.78369 -0.17660 -0.06608 0.20345 1.17440 0.81398 0.75577 0.55938 0.96076 0.90804 0.73743 0.17558 0.02023 0.22740 1.17440 0.81400 0.75557 0.55836 0.95001 0.91295 0.74551 0.18888 0.04071 0.23111 1.17459 0.81379 0.80091 0.26093 0.82755 0.86426 0.75884 0.07218 0.09608 0.14280 1.17442 0.81414 0.75708 0.52536 0.91486 0.94150 0.74718 -0.03264 0.13895 0.24000 1.17443 0.81413 0.75874 0.52413 0.92865 0.92980 0.74139 0.03963 0.07103 0.23648 1.17444 0.81422 0.75096 0.59904 0.76679 0.84228 0.96482 0.02958 0.10796 0.16914 1.17460 0.81379 0.80195 0.29050 0.79897 0.88005 0.76877 0.13955 0.07813 0.11203 1.17422 0.81436 0.72603 0.68282 0.87972 0.91815 0.92311 0.14534 0.19948 0.20982 1.17437 0.81433 0.75190 0.67471 0.96993 0.67879 0.98186 0.18632 0.06482 0.20648 0.51173 0.21838 0.51220 0.22263 0.51488 0.24825 0.51473 0.24677 0.51265 0.25647 0.51280 0.25729 0.50717 0.27964 0.50852 0.25871 0.50891 0.26381 0.50885 0.24679 0.50917 0.23804 0.51354 0.25765 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.282051 -0.262029 -0.245882 -0.236175 0.132957 0.232576 -0.332967 -0.371508 0.188059 -0.220842 -0.218430 -0.219225 0.141658 -0.673045 -0.503514 0.269884 0.265169 0.236878 0.238500 0.230880 0.229914 0.213191 0.232769 0.227280 0.244358 0.252792 0.228803 0.00000 1.00149964e+00 5.80798921e-01 -8.02784407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5456 1.4762 -2.0405 3.5809 -77.0389 -72.2881 -92.7722 -5.2667 4.8755 5.9518 3.6608 8.4116 -12.0725 -5.2667 4.8755 5.9518 52.0466 5.3632 18.5753 -18.1883 5.7801 -8.9205 7.5669 -5.1628 -11.1918 -6.9357 -2519.0304 -1497.3570 -240.4227 -75.6358 98.5994 68.2820 -3.0226 52.2812 -26.2200 -683.2477 -512.7101 -348.9423 20.8049 38.5616 21.0734 0 -726.3686529 4.875E-9 1.935E-5 2.7217495,6.2538445,-8.975594,-3.9156475,3.624849,4.4250544 C01 [X(C11H12O4)] 1.0014996 0.5807989 -0.8027844 @ -0.000036992 -0.000000898 -0.000029853 0.000042847 0.000014599 0.000072919 -0.000000084 -0.000022574 0.000000679 -0.000018887 -0.000011372 0.000036637 -0.000010430 -0.000003728 0.000007710 0.000004517 0.000011945 0.000009616 -0.000001422 -0.000001611 -0.000011708 -0.000001025 -0.000012149 -0.000007825 0.000007976 0.000017929 0.000004196 0.000005920 0.000006754 0.000006490 -0.000013867 0.000004725 -0.000001284 0.000033966 -0.000026138 0.000047370 0.000001415 0.000013862 -0.000088301 0.000002481 -0.000008264 0.000002709 -0.000028307 -0.000028369 -0.000020023 -0.000009481 0.000009830 0.000007798 -0.000002974 -0.000008031 0.000000304 -0.000006373 -0.000000176 -0.000002719 -0.000004767 -0.000002942 0.000000908 -0.000003549 0.000002877 -0.000003310 0.000000358 0.000019293 -0.000011799 0.000000465 0.000007335 0.000001226 0.000002524 0.000011726 -0.000001249 0.000001072 0.000013272 0.000002617 0.000011301 0.000000464 0.000007971 0.000023482 0.000000851 -0.000018494 -0.000000168 -0.000009209 -0.000012583 196.11529999999993 AuxInfo=1/0/N:14,15,12,11,10,8,7,6,5,13,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s7;s8s10;s1;s2s4s6;s12;s2;s7;s8;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000036656 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:14,15,12,11,10,8,7,6,5,13,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s7;s8s10;s1;s2s4s6;s12;s2;s7;s8;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27960.inp" -scrdir="/scratch/" chk=000036656-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036656 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000127 0.000040 0.059780 0.017642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.473041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.1215334168 174 408 174 55 55 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,11,10,8,7,6,5,13,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s7;s8s10;s1;s2s4s6;s12;s2;s7;s8;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.086285 0.000000 2.329432 2.842244 0.000000 5.423383 2.333332 3.691782 0.000000 2.393910 2.985811 2.451246 3.635512 0.000000 3.695683 2.389311 3.002338 2.444505 1.425074 0.000000 2.778024 4.310368 3.648657 4.841485 1.418052 2.453636 0.000000 4.838952 3.511470 4.375414 3.003822 2.454701 1.414897 2.819038 0.000000 1.397525 3.002943 1.254915 4.056201 1.497491 2.541579 2.519922 3.827990 0.000000 4.182922 5.011112 4.846480 5.147583 2.457811 2.835390 1.410535 2.444503 3.818106 0.000000 5.037968 4.692139 5.137927 4.388243 2.838436 2.455227 2.444502 1.411368 4.329114 1.413607 0.000000 1.495126 4.874431 2.739859 6.307188 3.773348 4.964234 4.242927 6.210195 2.449133 5.652362 6.501531 0.000000 4.332309 1.391903 2.912134 1.253154 2.578491 1.501783 3.857358 2.485644 3.029342 4.334136 3.798640 5.310755 0.000000 2.423947 6.149442 4.231057 7.701904 4.804579 6.113480 4.904249 7.236690 3.721401 6.249619 7.299438 1.524925 6.634236 0.000000 5.161614 1.481189 3.575642 2.750329 4.382249 3.754755 5.749575 4.800122 4.120581 6.471233 6.074279 5.630645 2.430807 6.959867 0.000000 2.416767 5.021452 3.896616 5.761403 2.165676 3.437336 1.093247 3.912069 2.705169 2.181898 3.440342 3.767295 4.738351 4.155602 6.412036 0.000000 5.807255 3.754833 5.057400 2.760654 3.439548 2.165264 3.913574 1.094619 4.699277 3.441499 2.183099 7.122232 2.647619 8.219245 4.827794 5.006511 0.000000 4.821927 6.073554 5.776828 6.224412 3.447346 3.930466 2.174275 3.438675 4.690425 1.095097 2.180853 6.247727 5.428862 6.629875 7.542348 2.514613 4.350783 0.000000 6.106430 5.601639 6.208538 5.083719 3.933483 3.444693 3.438742 2.175114 5.423068 2.181465 1.095102 7.576790 4.659990 8.323593 6.929638 4.349886 2.515164 2.517117 0.000000 2.120515 5.251612 2.666439 6.344000 4.067412 5.204128 4.571064 6.449780 2.694168 5.958028 6.771937 1.105255 5.499061 2.202392 5.922815 4.120614 7.334579 6.559372 7.840003 0.000000 2.117665 4.461121 2.688242 6.117160 4.100659 5.084884 4.828716 6.420925 2.705225 6.217752 6.904179 1.104946 5.141980 2.200600 4.990072 4.530836 7.234489 6.918205 7.993618 1.788885 0.000000 3.396402 6.881906 4.869785 8.455835 5.788547 7.053023 5.972096 8.234858 4.581427 7.331103 8.359860 2.164461 7.440909 1.105273 7.525016 5.231288 9.190133 7.715615 9.395302 2.553184 2.548074 0.000000 2.674782 6.105697 4.661151 7.872929 4.911262 6.178114 4.951479 7.244248 4.003170 6.227006 7.269886 2.178080 6.722151 1.103289 6.952553 4.233601 8.218613 6.576009 8.265093 3.115487 2.549774 1.790789 0.000000 2.683096 6.710812 4.652684 8.056544 4.891136 6.284103 4.709090 7.278007 4.001599 5.976498 7.153131 2.179329 7.005498 1.103486 7.654245 3.799915 8.314895 6.206230 8.125480 2.550142 3.115150 1.790235 1.790483 0.000000 6.108243 2.134497 4.459636 2.567259 5.004658 4.100788 6.334930 4.892302 4.979577 6.864063 6.247890 6.674891 2.666143 8.014012 1.102793 7.112510 4.669596 7.943994 6.980076 6.930720 6.076833 8.608556 7.995630 8.667418 0.000000 5.117253 2.116052 3.201139 2.915518 4.577181 4.096240 5.991500 5.256051 4.047741 6.831408 6.522205 5.376946 2.776235 6.796257 1.103009 6.574515 5.342541 7.905741 7.425923 5.487311 4.720560 7.260029 6.949377 7.495061 1.803282 0.000000 5.323544 2.059105 4.074660 3.797219 4.892216 4.447538 6.194184 5.507800 4.514802 6.981259 6.691828 5.664666 3.306277 6.864051 1.098830 6.758564 5.600778 8.011620 7.559337 6.104428 4.885334 7.366582 6.728098 7.663472 1.819064 1.815781 0.000000 C11H12O4 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 0 196.11529999999993 AuxInfo=1/0/N:14,15,12,11,10,8,7,6,5,13,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:27OOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s5;s7;s8s10;s1;s2s4s6;s12;s2;s7;s8;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7245372 0.4728102 0.3066127 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= 6555 NPrTT= 33762 LenC2= 6004 LenP2D= 19970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.37D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.057779459315 -725.881117567488 0.176661891827 -726.217818057694 -0.336700490206 -726.285853641127 -0.068035583433 -726.362458646449 -0.076605005322 -726.368076903222 -0.005618256773 -726.368485909663 -0.000409006441 -726.368587878139 -0.000101968476 -726.368609397156 -0.000021519017 -726.368613468461 -0.000004071305 -726.368659803659 -0.000046335198 -726.368659911665 -0.000000108006 -726.368659898216 0.000000013449 -726.368659968713 -0.000000070497 -726.368659984264 -0.000000015551 -726.368659984522 -0.000000000259 -726.368659984542 -0.000000000020 -726.368659984559 -0.000000000017 -726.368659985 18 7.229537494691e+02 -3.642550868674e+03 1.221106925804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 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= 7.79D-15 1.19D-09 XBig12= 3.04D+02 7.35D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.17D+02 2.31D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 6.17D-01 8.05D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.20D-04 1.14D-03. 57 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 2.04D-08 2.04D-05. 10 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.21D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 8.67D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.290 -6.993 160.369 -4.225 -6.313 76.590 285.847 -2.055 298.090 -23.645 -32.253 138.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1192.500S Thu May 4 22:45:41 2017 -18.80779 -18.80259 -18.76169 -18.75764 -10.03260 -10.02891 -9.95986 -9.94363 -9.94191 -9.94095 -9.92682 -9.92573 -9.92541 -9.92534 -9.89954 -1.00965 -1.00400 -0.93122 -0.92688 -0.80189 -0.72198 -0.71277 -0.69393 -0.65559 -0.60916 -0.57404 -0.56892 -0.52611 -0.50700 -0.48471 -0.45929 -0.44050 -0.42995 -0.42478 -0.41675 -0.40546 -0.40021 -0.39320 -0.37976 -0.37365 -0.36146 -0.35475 -0.35010 -0.33891 -0.33307 -0.32383 -0.32050 -0.30502 -0.29813 -0.26124 -0.25136 -0.24779 -0.24570 -0.22894 -0.22259 -0.09504 -0.06734 -0.02500 -0.00765 0.04749 0.05359 0.08452 0.09282 0.09816 0.09924 0.10717 0.12508 0.13248 0.14456 0.15540 0.15851 0.16269 0.16903 0.17769 0.18356 0.18687 0.19121 0.19313 0.20920 0.21970 0.23174 0.24427 0.24453 0.25688 0.25961 0.26529 0.26949 0.28035 0.28236 0.28968 0.29384 0.30254 0.31041 0.32368 0.32799 0.34193 0.35147 0.36203 0.36684 0.37305 0.37911 0.38875 0.39913 0.40639 0.42796 0.44214 0.44933 0.45327 0.45729 0.47603 0.48605 0.49568 0.52022 0.54430 0.55953 0.60086 0.60648 0.62322 0.65171 0.67108 0.67787 0.70550 0.72054 0.72459 0.76063 0.78881 0.80200 0.84492 0.85405 0.86175 0.86299 0.88353 0.90634 0.91966 0.93506 0.94900 0.95947 1.00057 1.00271 1.02279 1.03582 1.06019 1.06788 1.07904 1.08401 1.09879 1.10642 1.12750 1.16573 1.22172 1.23490 1.23970 1.26225 1.30585 1.45758 1.64473 1.66162 1.72365 1.79205 22.26074 22.47785 22.48751 22.50893 22.54183 22.56359 22.58420 22.61539 22.66369 22.68603 22.76943 41.49850 41.50797 41.53720 41.58108 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.282023 -0.262017 -0.245865 -0.236172 0.133058 0.232577 -0.333061 -0.371488 0.187957 -0.220815 -0.218457 -0.219189 0.141641 -0.673083 -0.503553 0.269935 0.265170 0.236869 0.238505 0.230862 0.229894 0.213206 0.232774 0.227287 0.244358 0.252814 0.228816 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 O O O O C C C C C C C C C C C -0.282023 -0.262017 -0.245865 -0.236172 0.133058 0.232577 -0.063125 -0.106319 0.187957 0.016053 0.020048 0.241566 0.141641 0.000185 0.222434 0.00000 9.96899327e-01 6.09367433e-01 -7.87108663e-01 1.61289590e+02 -6.99327381e+00 1.60369437e+02 -4.22545974e+00 -6.31305305e+00 7.65899691e+01 -0.0007 -0.0007 0.0004 4.4959 6.6280 9.4643 25.7538 53.1722 61.9083 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 25.5783 53.1517 61.8966 75.6337 87.3948 95.2910 117.8236 125.8857 180.7398 221.4432 242.2591 262.5352 273.8911 313.4023 328.6319 376.0159 385.4902 419.3474 522.3784 539.1252 641.7079 669.3175 677.8834 702.5765 760.2385 782.8472 786.6633 800.3123 803.0108 851.4220 899.1016 920.5568 975.3428 1003.4490 1018.0224 1035.0178 1042.1358 1082.5492 1112.8777 1113.9354 1123.0985 1136.1877 1152.3007 1177.0931 1232.0781 1248.1957 1249.5133 1280.5938 1358.2589 1381.4283 1401.6979 1417.3505 1430.7547 1452.0949 1463.5886 1465.4505 1474.0915 1477.0634 1486.6990 1579.6795 1602.5024 1619.0322 1627.6180 2996.3715 3004.3422 3010.3260 3068.6373 3092.9158 3107.9398 3108.7041 3137.9075 3148.6379 3152.6704 3167.5883 3180.0691 5.0872 3.4358 2.0128 2.3916 2.5437 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