Gaussian 09 GINC-KIMIK2024 CBGUSER 000097944 EM64L-G09RevD.01 21-Jun-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 112.04039999999999 0 1 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:4.3,6.1/rA:14OOOO1CCCC3HHHHHH/rB:;;;s1;s2s5;s3s5;s1s2s4;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21030.inp" -scrdir="/scratch/" chk=000097944.chk nprocshared=4 mem=7GB #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 000097944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 5 5 5 6 6 7 7 5 8 6 8 7 14 8 6 7 9 10 11 12 13 1.4231 1.3687 1.4215 1.3687 1.4194 0.9726 1.2218 1.5 1.515 1.097 1.0956 1.0937 1.095 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 10 3 3 3 5 5 12 1 1 2 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 14 6 7 9 7 9 9 5 10 11 10 11 11 5 12 13 12 13 13 2 4 4 106.8624 106.9496 107.5155 102.404 110.7687 106.9554 113.6898 111.9742 110.57 102.5184 108.3508 110.5905 113.5766 112.4354 109.1399 108.9716 107.6253 108.3118 111.7118 111.212 108.8853 110.5894 124.699 124.7115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 8 8 8 6 6 14 14 14 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 6 6 6 8 8 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 7 9 2 4 5 10 11 1 4 5 12 13 2 10 11 2 10 11 2 10 11 3 12 13 3 12 13 3 12 13 26.8902 148.4499 -90.9882 -11.323 168.8166 26.4271 -93.9252 146.4952 -10.4803 169.3801 -58.4271 62.8833 -179.5438 -32.2857 84.379 -151.0644 -151.8224 -35.1577 89.3989 81.9652 -161.3701 -36.8135 64.8692 -53.9154 -175.803 179.5313 60.7466 -61.1409 -53.5197 -172.3044 65.8081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1772 LenP2D= 6771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.26D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00573 0.01430 0.01803 0.03823 0.04659 0.05194 0.05594 0.05762 0.06154 0.07206 0.08627 0.11135 0.11509 0.11858 0.13944 0.16119 0.17122 0.20307 0.22442 0.24913 0.25748 0.30471 0.32048 0.33897 0.34135 0.34374 0.34487 0.34551 0.35594 0.36795 0.41514 0.45276 0.50113 0.53216 0.93792 RFO step: Lambda=-9.90392652D-08. 1 2 0.00035317 0.00000012 0.00000482 0.00000482 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.83269 2.67299 2.80800 2.67011 2.75468 1.87398 2.31945 2.93393 2.89138 2.08540 2.08767 2.07757 2.09993 2.08648 1.92267 1.91718 1.89608 1.80521 1.88199 1.85906 2.00446 1.97380 1.92703 1.82821 1.88304 1.88046 1.96359 1.97463 1.92713 1.94812 1.95413 1.83686 1.90552 1.91648 1.90121 1.91172 2.18575 2.18572 0.20966 2.33979 -1.87481 -0.07415 3.06520 0.23078 -1.86466 2.33776 -0.10493 3.03890 -1.05000 1.09223 -3.12805 -0.25856 1.78227 -2.30193 -2.30454 -0.26371 1.93527 1.74518 -2.49717 -0.29818 1.14896 -1.02080 -3.10410 -3.13238 0.98105 -1.10225 -0.87557 -3.04533 1.15455 -0.00002 0.00013 0.00010 0.00000 0.00007 -0.00001 -0.00010 -0.00007 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00025 0.00028 0.00030 0.00023 0.00015 0.00000 -0.00014 -0.00020 -0.00014 -0.00003 -0.00007 -0.00003 -0.00005 0.00002 -0.00020 -0.00015 0.00008 0.00005 -0.00012 -0.00008 0.00005 -0.00010 0.00017 -0.00005 -0.00016 -0.00017 -0.00001 0.00004 0.00032 -0.00011 -0.00011 0.00014 -0.00010 0.00019 0.00001 0.00001 -0.00003 0.00002 0.00076 0.00079 0.00089 -0.00030 -0.00064 0.00075 0.00086 0.00067 -0.00027 0.00007 -0.00014 -0.00042 -0.00039 -0.00090 -0.00113 -0.00067 -0.00082 -0.00105 -0.00059 -0.00101 -0.00124 -0.00078 -0.00025 0.00004 -0.00003 -0.00023 0.00005 -0.00001 -0.00018 0.00010 0.00004 -0.00017 0.00015 0.00013 -0.00010 0.00008 -0.00002 -0.00002 -0.00012 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00007 -0.00003 -0.00007 -0.00004 0.00006 -0.00012 -0.00002 0.00006 0.00006 -0.00005 0.00004 -0.00010 -0.00006 0.00025 -0.00004 -0.00010 0.00003 0.00000 -0.00005 0.00006 -0.00002 -0.00002 0.00004 -0.00007 0.00004 -0.00002 0.00003 -0.00010 -0.00011 0.00006 -0.00021 -0.00047 -0.00027 0.00021 0.00004 -0.00009 0.00000 -0.00006 0.00012 0.00015 0.00019 0.00019 0.00023 0.00027 0.00016 0.00019 0.00023 -0.00006 -0.00013 -0.00012 -0.00003 -0.00009 -0.00009 0.00006 -0.00001 0.00000 0.00008 0.00042 0.00043 0.00012 0.00023 -0.00002 -0.00016 -0.00032 -0.00016 -0.00003 -0.00007 -0.00005 -0.00004 -0.00005 -0.00022 -0.00020 0.00004 0.00013 -0.00024 -0.00010 0.00011 -0.00005 0.00012 0.00001 -0.00027 -0.00025 0.00023 -0.00001 0.00022 -0.00008 -0.00010 0.00009 -0.00004 0.00017 -0.00002 0.00005 -0.00011 0.00005 0.00074 0.00082 0.00078 -0.00041 -0.00059 0.00053 0.00039 0.00041 -0.00007 0.00011 -0.00023 -0.00042 -0.00044 -0.00078 -0.00097 -0.00048 -0.00062 -0.00082 -0.00033 -0.00085 -0.00105 -0.00056 -0.00031 -0.00010 -0.00015 -0.00026 -0.00004 -0.00010 -0.00012 0.00010 0.00004 2.83277 2.67341 2.80843 2.67023 2.75491 1.87396 2.31929 2.93361 2.89123 2.08537 2.08760 2.07753 2.09990 2.08644 1.92245 1.91699 1.89613 1.80534 1.88175 1.85896 2.00457 1.97375 1.92716 1.82822 1.88277 1.88021 1.96383 1.97462 1.92735 1.94803 1.95402 1.83695 1.90548 1.91665 1.90120 1.91177 2.18564 2.18577 0.21040 2.34061 -1.87402 -0.07456 3.06461 0.23132 -1.86427 2.33816 -0.10500 3.03901 -1.05024 1.09181 -3.12849 -0.25934 1.78130 -2.30241 -2.30516 -0.26453 1.93495 1.74433 -2.49821 -0.29874 1.14864 -1.02090 -3.10426 -3.13263 0.98101 -1.10235 -0.87569 -3.04524 1.15459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000030 0.001123 0.000353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.525891e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 5 5 5 6 6 7 7 5 8 6 8 7 14 8 6 7 9 10 11 12 13 1.499 1.4145 1.4859 1.413 1.4577 0.9917 1.2274 1.5526 1.5301 1.1035 1.1047 1.0994 1.1112 1.1041 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 6 7 1 1 1 6 6 7 2 2 2 5 5 10 3 3 3 5 5 12 1 1 2 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 14 6 7 9 7 9 9 5 10 11 10 11 11 5 12 13 12 13 13 2 4 4 110.1609 109.8466 108.6376 103.4311 107.8302 106.5163 114.8472 113.0904 110.4108 104.7487 107.8901 107.7423 112.5056 113.1379 110.4166 111.6188 111.9632 105.2445 109.178 109.8062 108.9315 109.5334 125.234 125.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 8 8 8 6 6 14 14 14 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 6 6 6 8 8 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 7 9 2 4 5 10 11 1 4 5 12 13 2 10 11 2 10 11 2 10 11 3 12 13 3 12 13 3 12 12.0125 134.0601 -107.4185 -4.2486 175.6231 13.2228 -106.837 133.9436 -6.0119 174.1164 -60.1607 62.5799 -179.2241 -14.8144 102.1166 -131.8908 -132.0406 -15.1095 110.8831 99.9917 -143.0773 -17.0847 65.8304 -58.4878 -177.852 -179.472 56.2098 -63.1544 -50.1666 -174.4848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.04039999999999 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:4.3,6.1/rA:14OOOO1CCCC3HHHHHH/rB:;;;s1;s2s5;s3s5;s1s2s4;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.250429 0.000000 2.865417 4.616606 0.000000 2.295722 2.295859 5.143349 0.000000 1.423078 2.279239 2.389100 3.418181 0.000000 2.278622 1.421500 3.745296 3.418684 1.499979 0.000000 2.418517 3.617348 1.419358 4.640339 1.514964 2.524103 0.000000 1.368719 1.368726 4.194029 1.221848 2.242443 2.242432 3.527261 0.000000 2.034484 2.736444 2.606821 3.799582 1.097012 2.164445 2.160185 2.728363 0.000000 2.775146 2.049756 4.026955 3.845903 2.182829 1.095554 2.672378 2.769656 3.081446 0.000000 3.217869 2.076109 4.261410 4.272695 2.167523 1.093655 3.049263 3.140128 2.414349 1.783820 0.000000 2.662694 3.832351 2.038342 4.704379 2.172915 2.814263 1.095015 3.680275 3.078316 2.543788 3.519247 0.000000 3.369197 4.119167 2.046222 5.506585 2.165910 2.809269 1.093962 4.327725 2.551293 2.918883 2.959356 1.780807 0.000000 2.474225 4.538610 0.972581 4.624894 2.526166 3.929183 1.947156 3.842168 2.821849 4.213676 4.625086 2.289848 2.844563 0.000000 4.6082564 1.4341105 1.1391376 -9.99474 -9.99091 -9.97463 -1.11575 -1.00349 -0.98479 -0.96718 -0.76344 -0.67009 -0.61976 -0.57860 -0.53611 -0.48999 -0.47882 -0.46672 -0.41970 -0.41695 -0.40165 -0.38941 -0.35988 -0.34849 -0.29763 -0.28670 -0.28174 -0.25795 -0.24163 -0.04023 0.00622 0.03941 0.06844 0.07481 0.09504 0.10018 0.10972 0.14326 0.14922 0.15767 0.18324 0.21070 0.22715 0.23249 0.24538 0.27739 0.29312 0.29897 0.31647 0.33520 0.34261 0.35982 0.36913 0.40776 0.42032 0.47606 0.53567 0.61723 0.61800 0.68038 0.70542 0.75308 0.76046 0.78047 0.80316 0.83168 0.85825 0.87029 0.89181 0.92101 0.99599 0.99990 1.01924 1.04264 1.07404 1.09760 1.15841 1.27942 1.58332 1.62651 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0.01930 -0.05786 -0.06712 0.02292 -0.06702 -0.02881 -0.04603 0.09145 -0.10084 -0.01152 -0.04972 -0.05377 -0.10782 0.07450 -0.02661 -0.01035 0.21931 0.13673 -0.86033 -0.20498 -0.02883 -0.94513 -0.20664 0.00033 -0.62715 -1.38442 0.47397 0.59530 0.33305 0.61681 -0.09790 0.49255 -0.76042 -0.55961 1.54296 0.71901 0.27916 -0.90366 -0.08771 -0.47701 -0.71330 -0.53534 -0.44664 -0.18865 -0.01757 -0.18483 -0.08878 0.61637 0.57571 -0.10431 -1.00948 -0.17753 -0.54500 -0.45740 1.78746 0.73000 -0.16033 0.87765 -0.54024 0.82115 2.57846 -0.62325 0.12869 -0.99048 0.49933 -0.23029 0.09538 0.33955 -0.13593 -0.00946 -0.13631 0.04350 0.05034 0.00870 0.01069 -0.01164 0.00001 0.00000 -0.00013 0.00001 -0.00014 -0.00022 -0.00009 -0.00036 0.00285 -0.00783 -0.00633 0.02453 0.03742 -0.07025 0.08982 -0.04589 0.05716 0.02170 0.05384 0.16154 0.00787 0.07082 -0.13846 0.03497 0.04005 -0.00513 -0.09893 -0.01818 0.00921 -0.03715 -0.12616 0.00183 -0.02984 -0.04054 0.05943 -0.06122 -0.00156 -0.03144 -0.06574 -0.01314 0.00224 -0.00396 0.09326 -0.00929 -0.08037 0.02876 -0.00156 -0.07939 0.05148 0.02627 0.01819 -0.05457 0.02055 -0.04966 -0.02743 0.05225 0.04503 -0.06946 -0.14902 -0.09730 -0.01963 -0.01250 -0.02535 -0.00213 -0.15639 -0.06409 0.14536 0.16077 -0.05611 0.21008 0.13731 -0.40752 0.14698 0.17602 0.39809 -0.09405 0.63442 0.80576 -0.75363 0.22285 -0.12562 0.26581 0.20520 -0.01135 0.01241 0.01661 -0.01141 -0.00200 -0.00492 0.01202 0.00641 -0.00177 0.00059 0.00000 -0.00092 -0.00002 0.00130 0.00009 -0.00033 0.00385 -0.00505 0.00849 0.00416 -0.01181 0.00215 -0.00319 0.02708 0.00071 0.01924 0.02764 0.02288 0.08050 0.01926 0.02097 -0.08279 0.03637 0.02947 -0.02164 -0.17246 0.01502 0.03012 -0.05803 -0.19071 -0.00040 -0.06386 -0.34622 -0.21959 -0.64609 0.15717 -0.64976 -0.75725 0.15099 -0.03209 0.38362 1.31207 -0.91069 -0.85778 0.34096 0.10756 -0.62987 1.41836 0.41276 0.29367 -0.40575 0.59794 0.30988 0.24763 1.01088 0.85524 -0.39925 -0.47768 -0.35771 -0.49921 0.30485 -0.01816 0.54428 -0.32967 -0.47335 -0.74576 -0.57225 0.11838 0.55325 -0.89308 0.86099 0.61635 0.09638 -1.30044 0.37726 -1.77687 -2.17499 0.73037 -0.04688 -0.21714 0.42061 0.31855 -0.12558 -0.08531 -0.06485 0.13498 0.07380 -0.03383 0.04899 -0.00135 -0.00125 0.00005 -0.00001 -0.00018 0.00001 -0.00015 -0.00027 -0.00011 -0.00029 0.00162 -0.00536 -0.00535 0.02321 0.04106 -0.07566 0.10947 -0.01857 -0.03642 0.00756 -0.00423 0.02311 0.11823 -0.20701 -0.00073 -0.04817 -0.08419 0.01931 0.10797 0.05643 -0.00874 0.03307 0.00298 -0.00025 0.05898 0.00422 -0.02411 0.06629 0.04438 -0.03993 -0.03704 0.01373 0.08268 0.06448 0.02897 0.03548 0.03941 -0.07107 0.01021 0.04539 -0.02537 0.06612 0.03620 -0.01309 -0.12018 -0.00551 -0.04218 0.00909 -0.06533 -0.05795 -0.10890 -0.02008 0.13629 -0.08762 -0.02629 -0.07199 -0.03214 0.04502 -0.02367 0.05545 0.00360 0.02564 0.32378 -0.29785 0.14371 -0.04623 0.50262 0.06226 -0.22357 -1.07142 -0.52689 0.49911 -0.11555 0.28106 0.21561 -0.03359 0.01259 0.01657 -0.00831 -0.00102 -0.00529 0.01174 0.00544 -0.00087 -0.00035 -0.00003 0.00034 0.00009 0.00017 0.00022 -0.00041 0.00340 0.00043 0.00032 -0.00228 -0.00027 0.00037 -0.01922 0.01352 -0.02037 0.00435 -0.02729 0.00207 0.03460 0.05604 -0.12538 -0.03047 -0.01371 -0.05270 0.06709 0.18311 0.09382 -0.04931 0.06910 0.04313 -0.10200 0.14551 -0.29604 -0.54534 -0.11750 0.42737 -0.33717 -0.58816 -0.00890 1.11426 1.39641 0.50180 0.59558 0.62058 -0.33535 0.34672 0.67777 -1.36881 0.46232 0.39160 0.50282 -1.03172 -0.64780 -0.61621 0.17284 -0.28269 -0.32191 -0.31350 -0.17796 0.20855 -0.06586 0.02002 0.03675 0.20493 -0.57727 -0.74971 -0.86580 0.04982 -1.11121 -1.28751 0.64996 -1.21792 0.45302 -0.45337 -0.80016 1.00692 2.31330 0.10089 -0.52313 0.03237 -0.31245 -0.17852 0.21553 -0.03029 -0.06465 0.12198 0.06915 0.00624 0.00211 0.01366 -0.01404 0.00001 0.00001 0.00025 0.00000 -0.00001 -0.00013 -0.00010 0.00017 0.00357 -0.02663 -0.02322 0.12884 -0.04745 0.08234 -0.09228 0.04488 0.07034 -0.08131 0.15034 0.07291 0.05835 -0.03960 -0.02767 0.01674 -0.05882 0.02183 0.13013 0.04814 -0.01390 0.01306 0.00169 -0.00514 0.06331 -0.10468 -0.00427 -0.07413 -0.04258 0.02375 0.10082 0.00866 -0.07866 0.00595 0.00458 0.01860 0.01434 0.02791 0.02799 0.00288 0.08997 0.04198 0.01211 0.02249 0.02928 0.03470 0.04645 0.00488 0.11495 -0.03630 -0.10697 -0.10888 -0.34170 -0.09645 -0.11736 -0.34137 -0.02753 0.06247 0.22674 -0.18571 -0.02004 -0.01207 0.23432 -0.02162 -0.89805 -0.04427 -0.15641 -0.77563 0.21472 -0.18291 -0.24285 0.08347 0.15268 -0.45840 -0.36712 -0.09265 0.00265 0.00558 0.00689 0.00709 0.00677 -0.01806 -0.01137 0.00361 -0.00048 -0.00004 0.00075 -0.00001 -0.00012 -0.00029 0.00064 0.00073 0.00494 -0.00789 0.00344 0.00251 -0.01343 0.02551 -0.04289 0.01203 0.04090 -0.05652 0.08561 0.05146 0.05484 -0.05582 -0.01904 0.00575 -0.02523 0.03217 0.08183 0.03810 0.00016 0.01205 -0.01513 -0.00423 0.33925 -0.68437 -0.37716 -0.62015 -0.17952 0.34648 0.85543 0.25419 -0.78091 0.39995 -0.07731 0.30851 -0.06418 0.35984 0.06169 -0.08941 0.18512 -0.01943 -0.04076 -0.35165 0.27272 -0.36610 0.38455 -0.31931 0.15270 -0.25714 -0.28097 -0.11801 -0.01812 0.13125 0.31055 0.55298 0.33888 -0.13171 -0.21296 0.48801 -0.69702 -1.15610 -0.65473 0.42337 0.98255 -0.28063 0.95415 0.52506 0.20639 -0.25192 -0.08709 0.32141 -0.04592 0.12206 0.23720 0.18863 -0.00213 -0.02211 -0.00227 0.03727 0.02040 -0.03202 -0.00605 -0.00417 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13232 0.85932 0.95156 0.87909 1.00522 1.17310 1.28107 0.15783 0.34804 0.43786 1.13234 0.85930 0.95763 0.86334 1.12595 1.03376 1.29173 0.28644 0.18898 0.44669 1.13228 0.85955 0.94420 0.89158 1.18884 0.97039 1.31041 0.43138 0.18612 0.50340 1.13253 0.85915 0.98299 0.82636 1.14001 1.20735 1.03820 0.28056 0.34641 0.35975 1.17431 0.81403 0.75499 0.50575 0.89129 0.75950 0.96209 0.02096 0.03557 0.18248 1.17426 0.81417 0.75004 0.60036 0.71656 0.94881 0.98922 0.03185 0.12548 0.19307 1.17431 0.81423 0.74642 0.59450 0.86151 0.83953 0.93094 0.10771 0.12734 0.14974 1.17444 0.81418 0.80609 0.13472 0.85155 0.83268 0.80936 0.08617 0.11602 0.13892 0.51655 0.20313 0.51659 0.25257 0.51510 0.23581 0.51770 0.27366 0.51714 0.25612 0.49283 0.14465 -2.9328 -3.3533 0.5478 4.4884 -64.2501 -44.2709 -43.8392 0.1119 -2.2295 0.1761 -13.4633 6.5158 6.9475 0.1119 -2.2295 0.1761 17.6815 0.9132 -1.0677 -10.9447 -13.0829 5.1300 4.8658 0.4841 -0.7047 -3.0068 -1016.2732 -258.2098 -66.3301 20.0082 -14.2889 -17.9091 4.7069 2.3803 0.7137 -191.5367 -149.2308 -57.2847 3.0626 0.3392 1.7223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:4.3,6.1/rA:14OOOO1CCCC3HHHHHH/rB:;;;s1;s2s5;s3s5;s1s2s4;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.309486 0.000000 2.944564 4.748294 0.000000 2.347444 2.346053 5.241090 0.000000 1.498993 2.406882 2.471736 3.572664 0.000000 2.395535 1.485928 3.877547 3.555239 1.552567 0.000000 2.447978 3.645412 1.457714 4.644677 1.530054 2.597674 0.000000 1.414483 1.412963 4.306068 1.227402 2.389413 2.372774 3.549877 0.000000 2.098888 3.031237 2.668854 4.106033 1.103545 2.229832 2.176371 3.002435 0.000000 3.031713 2.106420 4.095823 4.098321 2.223510 1.104748 2.662534 2.999019 3.086789 0.000000 3.249300 2.100555 4.507371 4.303191 2.227239 1.099405 3.294576 3.176053 2.436031 1.810123 0.000000 2.667202 3.665463 2.138099 4.531843 2.166331 2.816273 1.111236 3.545024 3.087150 2.520726 3.711597 0.000000 3.415055 4.198469 2.047048 5.561479 2.169099 2.877179 1.104119 4.398099 2.553364 2.797849 3.284561 1.802790 0.000000 2.577850 4.685945 0.991667 4.723970 2.654061 4.109963 2.008055 3.962351 2.913545 4.406040 4.858945 2.418746 2.878120 0.000000 4.1730686 1.3769281 1.0868008 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1770 LenP2D= 6716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.73D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -456.157805513563 -456.031360804868 0.126444708696 -456.293341601046 -0.261980796178 -456.329261049286 -0.035919448240 -456.351015490117 -0.021754440831 -456.353772588628 -0.002757098511 -456.353875120995 -0.000102532367 -456.353881227836 -0.000006106841 -456.353882305972 -0.000001078135 -456.353909711399 -0.000027405427 -456.353909682594 0.000000028805 -456.353909754198 -0.000000071604 -456.353909766131 -0.000000011933 -456.353909771343 -0.000000005213 -456.353909771620 -0.000000000276 -456.353909771641 -0.000000000021 -456.353909771641 0.000000000000 -456.353909772 17 4.552525679233e+02 -1.865205721574e+03 5.566648517506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15384338e+00 -1.31929066e+00 2.15519700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 6 6 6 6 1 1 1 1 1 1 -0.008785024 0.035703818 0.009340195 0.032445352 -0.016175724 -0.005993912 -0.027593763 0.008100911 -0.015028490 0.013126735 0.010121917 0.001018980 -0.036316129 -0.025545616 -0.005645368 -0.018947117 -0.034930356 0.001077433 0.005352188 -0.000499786 0.003451287 0.036861614 0.025131501 0.003560931 -0.004641020 -0.001938046 -0.006070525 -0.004056060 -0.001460258 0.007200601 0.002056058 -0.003786971 -0.002439148 0.007888650 -0.007336607 0.011242002 -0.003037248 -0.003726434 -0.003275665 0.005645764 0.016341650 0.001561680 0.036861614 0.015796588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -456.370267654597 -456.370410095152 -0.000142440555 -456.370409722026 0.000000373125 -456.370411096751 -0.000001374725 -456.370411706155 -0.000000609403 -456.370366760071 0.000044946084 -456.370366822763 -0.000000062692 -456.370366811404 0.000000011359 -456.370366848580 -0.000000037175 -456.370366851057 -0.000000002478 -456.370366851285 -0.000000000228 -456.370366851292 -0.000000000008 -456.370366851298 -0.000000000006 -456.370366851 13 4.544738554117e+02 -1.842458089020e+03 5.459574894533e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.836489 -18.836329 -18.782854 -18.781968 -10.086633 -10.002229 -9.998379 -9.979515 -1.070744 -0.978862 -0.969296 -0.949713 -0.753536 -0.663199 -0.604079 -0.562581 -0.513508 -0.473190 -0.470876 -0.454880 -0.415087 -0.406655 -0.395905 -0.387582 -0.359802 -0.335534 -0.301657 -0.281430 -0.279105 -0.264556 -0.244647 -0.043720 -0.026502 0.027730 0.061793 0.064368 0.079424 0.089027 0.098721 0.119850 0.123320 0.146664 0.175292 0.210350 0.228578 0.230410 0.236913 0.249627 0.281082 0.295433 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13246 0.85923 0.95662 0.90241 0.99159 1.13161 1.27787 0.19558 0.36087 0.45368 1.13247 0.85921 0.96189 0.88788 1.09311 1.00936 1.29587 0.31133 0.20853 0.46485 1.13236 0.85948 0.94858 0.90382 1.15462 0.97118 1.31082 0.42744 0.20686 0.51330 1.13257 0.85911 0.98596 0.83257 1.13065 1.19027 1.05281 0.28813 0.33943 0.36562 1.17448 0.81403 0.75496 0.53895 0.85423 0.72599 0.96473 0.02147 0.03930 0.19280 1.17440 0.81419 0.74950 0.63096 0.69745 0.91301 0.98456 0.04238 0.11802 0.19724 1.17439 0.81426 0.74546 0.60442 0.85808 0.82627 0.91179 0.10486 0.13830 0.14327 1.17459 0.81432 0.80924 0.16042 0.83225 0.81626 0.78879 0.08253 0.10575 0.14509 0.51303 0.21350 0.51208 0.25561 0.51271 0.24017 0.51034 0.28375 0.51248 0.26287 0.48267 0.15580 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C H H H H H H -0.261914 -0.224501 -0.428465 -0.177113 -0.080945 -0.321700 -0.321112 0.270761 0.273469 0.232305 0.247117 0.205911 0.224650 0.361537 0.00000 -1.12977574e+00 -1.34350103e+00 1.58951804e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8716 -3.4148 0.0404 4.4619 -64.3039 -43.8328 -44.0412 -0.1057 -2.7396 0.6330 -13.5780 6.8932 6.6848 -0.1057 -2.7396 0.6330 20.6597 -0.6722 -4.4432 -12.0884 -12.6663 -0.8730 4.0947 -0.7021 -2.7171 -0.9929 -1051.1555 -277.9048 -72.9412 20.8554 -24.0872 -21.7284 4.2723 -5.6086 2.3930 -198.9022 -156.0963 -61.3230 -0.6424 -4.0484 2.4846 0 -456.3703669 4.75E-9 6.152E-5 -10.0948872,5.1249175,4.9699697,-0.0785497,-2.0368254,0.4706098 C01 [X(C4H6O4)] -1.1297757 -1.343501 0.0158952 @ -0.000157433 0.000069475 -0.000030635 0.000113731 0.000008933 0.000012441 -0.000002254 0.000079871 -0.000017693 -0.000081492 -0.000059894 -0.000034852 0.000059943 -0.000059866 0.000024739 -0.000204510 0.000005704 -0.000018727 0.000045155 -0.000076358 0.000002994 0.000183271 -0.000013581 0.000055424 0.000005206 0.000003888 0.000009661 0.000032364 0.000005758 -0.000010307 0.000006718 0.000015097 -0.000002608 0.000001836 0.000007647 -0.000009479 0.000008934 0.000010369 0.000017581 -0.000011470 0.000002955 0.000001461 112.04039999999999 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:4.3,6.1/rA:14OOOO1CCCC3HHHHHH/rB:;;;s1;s2s5;s3s5;s1s2s4;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000097944 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.04039999999999 0 1 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:4.3,6.1/rA:14OOOO1CCCC3HHHHHH/rB:;;;s1;s2s5;s3s5;s1s2s4;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28376.inp" -scrdir="/scratch/" chk=000097944-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 000097944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 0.000069 0.007656 0.002016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.826902e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 385.6564056585 92 216 92 31 31 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:4.3,6.1/rA:14OOOO1CCCC3HHHHHH/rB:;;;s1;s2s5;s3s5;s1s2s4;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.309486 0.000000 2.944564 4.748293 0.000000 2.347444 2.346053 5.241090 0.000000 1.498993 2.406881 2.471736 3.572663 0.000000 2.395536 1.485927 3.877547 3.555239 1.552567 0.000000 2.447978 3.645412 1.457714 4.644677 1.530055 2.597674 0.000000 1.414483 1.412963 4.306068 1.227401 2.389413 2.372774 3.549878 0.000000 2.098888 3.031237 2.668853 4.106032 1.103545 2.229832 2.176371 3.002434 0.000000 3.031713 2.106420 4.095823 4.098321 2.223510 1.104749 2.662534 2.999019 3.086789 0.000000 3.249301 2.100555 4.507371 4.303191 2.227239 1.099405 3.294576 3.176054 2.436031 1.810123 0.000000 2.667202 3.665463 2.138100 4.531843 2.166332 2.816274 1.111237 3.545024 3.087151 2.520726 3.711597 0.000000 3.415055 4.198468 2.047047 5.561478 2.169099 2.877179 1.104119 4.398099 2.553364 2.797848 3.284561 1.802790 0.000000 2.577851 4.685944 0.991666 4.723970 2.654061 4.109964 2.008055 3.962351 2.913545 4.406039 4.858946 2.418746 2.878119 0.000000 C4H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:7,6,5,8,3,4,2,1/CRV:4.3,6.1/rA:14OOOO1CCCC3HHHHHH/rB:;;;s1;s2s5;s3s5;s1s2s4;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;; 4.1730689 1.3769283 1.0868010 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= 1830 NPrTT= 9502 LenC2= 1770 LenP2D= 6716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.73D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -456.181588310633 -456.024755645279 0.156832665354 -456.303772845503 -0.279017200224 -456.345311547106 -0.041538701603 -456.366787037663 -0.021475490558 -456.370287710137 -0.003500672474 -456.370419587460 -0.000131877322 -456.370424630421 -0.000005042962 -456.370425574092 -0.000000943670 -456.370355965365 0.000069608727 -456.370355870134 0.000000095231 -456.370356065168 -0.000000195034 -456.370356078473 -0.000000013305 -456.370356086745 -0.000000008272 -456.370356087237 -0.000000000492 -456.370356087249 -0.000000000012 -456.370356087253 -0.000000000004 -456.370356087 17 4.544739018488e+02 -1.842458186963e+03 5.459575233681e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 402653184 MDV= 393455178 LenX= 393455178 LenY= 393446273 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10100407. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.20D-15 2.22D-09 XBig12= 7.58D+01 4.49D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 3.93D+01 2.28D+00. 42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 1.17D-01 6.64D-02. 42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 6.66D-05 1.11D-03. 27 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 1.29D-08 1.64D-05. 4 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 9.74D-13 1.19D-07. 1 vectors produced by pass 6 Test12= 4.20D-15 2.22D-09 XBig12= 2.23D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 200 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.225 7.097 57.838 -2.285 -0.066 37.978 110.570 17.130 103.912 -8.349 -0.755 58.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT206.400S 2017-06-21T18:34:36.000+02:00 -18.83650 -18.83633 -18.78286 -18.78196 -10.08664 -10.00223 -9.99838 -9.97951 -1.07075 -0.97886 -0.96930 -0.94971 -0.75353 -0.66320 -0.60408 -0.56258 -0.51351 -0.47319 -0.47088 -0.45488 -0.41509 -0.40666 -0.39590 -0.38758 -0.35980 -0.33554 -0.30165 -0.28143 -0.27911 -0.26456 -0.24464 -0.04372 -0.02650 0.02773 0.06179 0.06437 0.07942 0.08902 0.09872 0.11985 0.12332 0.14667 0.17529 0.21035 0.22857 0.23040 0.23690 0.24962 0.28109 0.29543 0.30771 0.33230 0.33575 0.35022 0.36634 0.38586 0.39302 0.46033 0.52277 0.61196 0.62829 0.68698 0.69512 0.74878 0.75344 0.78545 0.79652 0.82727 0.84775 0.85213 0.87924 0.90815 0.98475 0.99307 1.02457 1.03274 1.06929 1.08228 1.17230 1.27584 1.55460 1.61012 1.64345 1.69787 22.30139 22.39817 22.51317 22.56166 41.43612 41.45755 41.47889 41.49176 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C H H H H H H -0.261917 -0.224490 -0.428471 -0.177107 -0.080860 -0.321735 -0.321126 0.270734 0.273456 0.232311 0.247123 0.205906 0.224644 0.361532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O O C C C C -0.261917 -0.224490 -0.066939 -0.177107 0.192596 0.157700 0.109424 0.270734 0.00000 1.09816232e+00 1.36941897e+00 1.82972646e-02 6.62247319e+01 7.09705795e+00 5.78382545e+01 -2.28541458e+00 -6.62839797e-02 3.79781905e+01 -10.4065 -3.1353 -0.0008 0.0003 0.0008 10.4258 44.4043 98.3547 154.3454 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 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 44.3297 98.3361 154.3381 214.2307 376.9514 408.5573 435.7463 507.0009 636.2587 664.3466 670.2313 774.8896 859.9697 914.4302 964.3476 977.8947 987.5132 1036.4230 1059.9320 1103.0019 1167.0457 1201.2316 1284.5575 1305.5398 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