Gaussian 09 GINC-KIMIK2025 CBGUSER 000166761 EM64L-G09RevD.01 10-Sep-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 124.05109999999999 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25061.inp" -scrdir="/scratch/" chk=000166761.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 000166761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 5 18 6 19 7 20 8 21 6 7 10 8 11 9 12 13 14 15 16 17 1.4328 0.9721 1.4289 0.9725 1.4315 0.9723 1.4242 0.9724 1.5363 1.5384 1.0975 1.5281 1.0948 1.5226 1.0958 1.0935 1.0949 1.0932 1.0952 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 4 4 4 6 6 13 7 7 7 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 20 21 6 7 10 7 10 10 5 8 11 8 11 11 5 9 12 9 12 12 6 13 14 13 14 14 15 16 17 16 17 17 107.6788 107.8486 107.4777 107.0317 108.3098 107.804 107.1887 114.6792 110.4914 108.0854 109.0775 108.5036 107.3831 112.454 111.4309 107.8254 108.4399 107.9209 107.4369 114.0656 109.9746 108.7812 108.7743 107.6795 107.7269 111.9452 111.0627 109.4998 112.0166 111.4049 110.0831 108.8974 107.8749 106.3427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 20 20 20 21 21 21 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 2 2 2 5 5 5 11 11 11 3 3 3 5 5 5 12 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 7 10 5 8 11 5 9 12 6 13 14 2 8 11 2 8 11 2 8 11 3 9 12 3 9 12 3 9 12 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 -78.1814 157.1941 41.0498 -59.9715 62.8422 179.1391 -58.7458 177.226 60.0809 -179.6052 58.8853 -59.1298 175.9712 55.5548 -65.6466 -63.598 175.9856 54.7842 58.8438 -61.5726 177.226 -55.8809 64.3937 -173.0928 -176.5909 -56.3163 66.1972 59.675 179.9495 -57.537 60.4519 179.3189 -57.9419 -178.8013 -59.9343 62.8049 -55.5592 63.3078 -173.953 -173.2575 64.4839 -53.2337 66.1776 -56.081 -173.7986 -56.9863 -179.2448 63.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2973 LenP2D= 10680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.55D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00272 0.00367 0.00394 0.00461 0.00733 0.01424 0.01689 0.04205 0.04332 0.04361 0.05015 0.05321 0.05586 0.05660 0.05745 0.05818 0.06066 0.07546 0.07686 0.08020 0.11745 0.13806 0.14475 0.14603 0.15344 0.15781 0.16090 0.16237 0.16896 0.17222 0.18092 0.18557 0.20071 0.21273 0.22986 0.28431 0.29507 0.30182 0.31752 0.32478 0.33755 0.34050 0.34131 0.34196 0.34283 0.34455 0.34635 0.36765 0.40139 0.41017 0.43315 0.48898 0.52438 0.52804 0.52852 0.93397 RFO step: Lambda=-4.15097345D-06. 1 2 3 0.00299385 0.00000671 0.00000000 0.00000494 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.77400 1.88382 2.77840 1.88009 2.82775 1.87309 2.80140 1.87254 2.89568 2.93272 2.10637 2.90320 2.10207 2.88800 2.09026 2.08784 2.08528 2.08513 2.08661 2.08374 1.83590 1.85425 1.90493 1.90423 1.86604 1.91707 1.91896 1.98660 1.89582 1.87909 1.86608 1.91743 1.92000 1.96132 1.89756 1.90112 1.85469 1.85019 1.92504 2.00198 1.90385 1.92571 1.90778 1.96084 1.81867 1.93364 1.92589 1.91395 1.92415 1.93604 1.91237 1.90300 1.89294 1.89457 2.81324 0.64978 -1.41499 -2.76299 -0.63013 1.46259 -1.36582 2.78011 0.69542 1.34492 -0.80902 -2.87967 -3.06669 1.11140 -0.99444 -0.94661 -3.05171 1.12564 1.14642 -0.95868 -3.06452 -0.88635 1.15171 -2.96156 -2.97782 -0.93976 1.23016 1.20291 -3.04221 -0.87230 0.92613 3.09610 -1.06403 3.00136 -1.11185 1.01121 -1.17804 0.99193 3.11499 -3.03329 1.14020 -0.95125 1.20926 -0.90043 -2.99188 -0.94904 -3.05874 1.13300 -0.00021 0.00026 -0.00029 0.00039 0.00007 0.00017 -0.00001 0.00001 -0.00011 0.00000 0.00041 0.00020 0.00004 0.00021 0.00003 0.00024 -0.00025 0.00002 -0.00005 0.00002 0.00012 -0.00062 0.00007 0.00014 -0.00044 -0.00003 0.00013 0.00063 -0.00010 -0.00018 0.00029 -0.00055 0.00017 0.00017 -0.00018 0.00011 -0.00022 0.00001 0.00014 0.00021 -0.00012 -0.00002 -0.00040 -0.00005 0.00012 0.00026 0.00012 -0.00007 0.00005 -0.00006 -0.00002 0.00004 -0.00005 0.00003 0.00020 -0.00027 -0.00010 -0.00014 -0.00008 -0.00019 0.00011 -0.00003 -0.00008 0.00010 0.00009 0.00012 -0.00026 0.00013 0.00000 -0.00021 0.00018 0.00005 -0.00012 0.00028 0.00015 -0.00010 -0.00012 -0.00009 0.00006 0.00004 0.00007 -0.00008 -0.00010 -0.00007 -0.00001 -0.00017 0.00000 0.00010 -0.00006 0.00011 0.00006 -0.00010 0.00007 -0.00006 -0.00011 -0.00009 0.00008 0.00004 0.00005 0.00010 0.00005 0.00007 -0.00037 -0.00018 -0.00029 0.00021 -0.00026 -0.00009 0.00049 0.00020 -0.00010 -0.00030 0.00003 -0.00004 0.00010 0.00013 -0.00002 -0.00011 -0.00005 0.00010 -0.00007 -0.00002 0.00016 0.00007 0.00037 -0.00041 0.00041 0.00020 0.00007 -0.00030 -0.00007 -0.00030 0.00013 -0.00002 -0.00008 -0.00006 0.00021 -0.00018 -0.00008 -0.00003 0.00052 -0.00014 -0.00034 0.00012 -0.00067 0.00002 -0.00002 0.00023 0.00017 0.00026 0.00053 -0.00033 -0.00006 -0.00019 -0.00016 0.00021 0.00367 0.00365 0.00386 0.00165 0.00165 0.00136 -0.00358 -0.00335 -0.00375 0.00435 0.00454 0.00423 -0.00052 -0.00054 -0.00042 -0.00016 -0.00019 -0.00007 -0.00079 -0.00082 -0.00069 -0.00280 -0.00297 -0.00318 -0.00327 -0.00344 -0.00365 -0.00278 -0.00295 -0.00316 -0.00069 -0.00099 -0.00039 -0.00058 -0.00088 -0.00028 -0.00047 -0.00077 -0.00017 -0.00006 0.00004 0.00003 0.00014 0.00025 0.00023 0.00060 0.00071 0.00069 -0.00071 0.00005 -0.00065 0.00031 -0.00039 0.00009 0.00099 -0.00001 -0.00004 0.00039 0.00031 0.00039 0.00011 0.00022 0.00000 -0.00003 -0.00018 -0.00004 0.00001 0.00002 0.00048 -0.00076 0.00008 -0.00021 -0.00014 0.00036 0.00012 0.00010 -0.00022 -0.00023 0.00031 -0.00071 0.00072 0.00022 -0.00011 -0.00039 -0.00005 0.00004 0.00024 0.00002 -0.00030 0.00008 -0.00105 -0.00045 -0.00023 0.00075 0.00051 0.00043 0.00006 0.00004 -0.00012 0.00011 -0.00009 0.00001 -0.00122 -0.00148 -0.00149 -0.00198 -0.00194 -0.00242 0.00201 0.00199 0.00175 0.00195 0.00206 0.00192 -0.00118 -0.00064 -0.00022 -0.00076 -0.00022 0.00020 -0.00114 -0.00060 -0.00018 0.00016 0.00018 0.00006 0.00000 0.00003 -0.00009 0.00037 0.00040 0.00028 -0.00262 -0.00342 -0.00204 -0.00257 -0.00336 -0.00198 -0.00283 -0.00362 -0.00224 0.00206 0.00186 0.00190 0.00209 0.00189 0.00193 0.00241 0.00221 0.00226 -0.00109 -0.00014 -0.00095 0.00052 -0.00065 0.00000 0.00148 0.00019 -0.00014 0.00008 0.00034 0.00035 0.00021 0.00035 -0.00001 -0.00014 -0.00023 0.00006 -0.00006 -0.00001 0.00064 -0.00069 0.00045 -0.00062 0.00028 0.00056 0.00019 -0.00020 -0.00029 -0.00053 0.00044 -0.00073 0.00064 0.00016 0.00011 -0.00057 -0.00014 0.00001 0.00076 -0.00012 -0.00064 0.00020 -0.00172 -0.00043 -0.00024 0.00097 0.00068 0.00069 0.00058 -0.00029 -0.00019 -0.00009 -0.00025 0.00022 0.00245 0.00217 0.00236 -0.00033 -0.00029 -0.00105 -0.00156 -0.00135 -0.00201 0.00630 0.00660 0.00615 -0.00170 -0.00118 -0.00064 -0.00092 -0.00041 0.00014 -0.00193 -0.00141 -0.00087 -0.00264 -0.00279 -0.00313 -0.00327 -0.00341 -0.00375 -0.00240 -0.00255 -0.00289 -0.00332 -0.00441 -0.00243 -0.00315 -0.00424 -0.00226 -0.00330 -0.00439 -0.00241 0.00200 0.00190 0.00193 0.00223 0.00214 0.00216 0.00302 0.00292 0.00295 2.77291 1.88369 2.77745 1.88061 2.82710 1.87309 2.80288 1.87273 2.89554 2.93281 2.10671 2.90356 2.10228 2.88834 2.09025 2.08770 2.08505 2.08519 2.08655 2.08374 1.83654 1.85356 1.90538 1.90361 1.86632 1.91763 1.91916 1.98640 1.89553 1.87856 1.86653 1.91670 1.92064 1.96148 1.89767 1.90055 1.85455 1.85020 1.92580 2.00186 1.90321 1.92591 1.90606 1.96041 1.81842 1.93461 1.92657 1.91464 1.92474 1.93575 1.91218 1.90291 1.89269 1.89479 2.81569 0.65195 -1.41262 -2.76332 -0.63042 1.46153 -1.36738 2.77875 0.69341 1.35123 -0.80242 -2.87352 -3.06839 1.11022 -0.99508 -0.94753 -3.05211 1.12577 1.14449 -0.96009 -3.06539 -0.88900 1.14892 -2.96468 -2.98109 -0.94317 1.22641 1.20050 -3.04476 -0.87518 0.92281 3.09169 -1.06646 2.99821 -1.11610 1.00895 -1.18134 0.98754 3.11258 -3.03129 1.14211 -0.94932 1.21149 -0.89830 -2.98972 -0.94603 -3.05581 1.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000626 0.000183 0.009761 0.002995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.663032e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 5 18 6 19 7 20 8 21 6 7 10 8 11 9 12 13 14 15 16 17 1.4679 0.9969 1.4703 0.9949 1.4964 0.9912 1.4824 0.9909 1.5323 1.5519 1.1146 1.5363 1.1124 1.5283 1.1061 1.1048 1.1035 1.1034 1.1042 1.1027 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 4 4 4 6 6 13 7 7 7 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 20 21 6 7 10 7 10 10 5 8 11 8 11 11 5 9 12 9 12 12 6 13 14 13 14 14 15 16 17 16 17 17 105.1891 106.2409 109.1443 109.1042 106.9162 109.8399 109.9485 113.8239 108.6228 107.6639 106.9187 109.8607 110.0079 112.3755 108.7222 108.9263 106.2658 106.0083 110.2964 114.7051 109.0826 110.335 109.3077 112.3481 104.202 110.7893 110.3456 109.6612 110.2457 110.9268 109.5709 109.0338 108.4574 108.5509 -DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 18 18 18 19 19 19 20 20 20 21 21 21 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 2 2 2 5 5 5 11 11 11 3 3 3 5 5 5 12 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 7 10 5 8 11 5 9 12 6 13 14 2 8 11 2 8 11 2 8 11 3 9 12 3 9 12 3 9 12 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 161.1867 37.2298 -81.0727 -158.3077 -36.1037 83.8 -78.2557 159.2884 39.8447 77.0584 -46.3536 -164.9929 -175.7084 63.6785 -56.9773 -54.2368 -174.8499 64.4943 65.6849 -54.9282 -175.5839 -50.7844 65.9883 -169.6848 -170.6166 -53.844 70.483 68.9216 -174.3058 -49.9788 53.0631 177.3933 -60.9643 171.9653 -63.7046 57.9378 -67.4966 56.8335 178.4759 -173.7946 65.3288 -54.5023 69.2856 -51.591 -171.4222 -54.3761 -175.2528 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13230 0.85948 0.94310 0.91544 1.24805 0.99108 1.22120 0.44475 0.22217 0.43740 1.13230 0.85950 0.94580 0.90231 1.35169 1.11188 0.99901 0.52265 0.37718 0.19251 1.13232 0.85947 0.94576 0.91079 1.14135 1.26240 1.05432 0.40545 0.43874 0.25853 1.13231 0.85949 0.94579 0.90425 0.97184 1.16911 1.31793 0.19402 0.41357 0.50165 1.17443 0.81399 0.74665 0.57179 0.91655 0.77413 0.87588 0.11148 0.07641 0.12684 1.17439 0.81400 0.74662 0.52754 0.88776 0.77020 0.91807 0.03249 0.06150 0.18713 1.17439 0.81409 0.74597 0.52394 0.76933 0.87812 0.91993 0.01585 0.03034 0.15385 1.17433 0.81418 0.74374 0.60513 0.80262 0.89930 0.92288 0.07066 0.18045 0.20043 1.17417 0.81432 0.72671 0.68374 0.93352 0.93867 0.86839 0.22762 0.24656 0.13364 0.52660 0.28066 0.51698 0.19755 0.52258 0.26439 0.52218 0.27338 0.52400 0.29470 0.51462 0.25828 0.50945 0.23592 0.51138 0.25299 0.50145 0.16107 0.50150 0.17912 0.50300 0.17066 0.50006 0.15385 -2.4869 2.7332 -3.6781 5.2138 -60.1927 -56.4814 -48.2137 -12.9457 0.2822 -2.5848 -5.2301 -1.5188 6.7489 -12.9457 0.2822 -2.5848 -56.3952 16.4331 -14.2856 -3.0998 20.2961 -12.0902 7.1508 -3.0971 -3.7051 -6.2364 -1202.8163 -314.7542 -196.8299 -88.7214 -7.2393 -2.0910 0.8234 -15.4422 12.5867 -265.8424 -222.7462 -84.8886 -0.2717 -8.0805 17.1611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.686496 0.000000 2.749416 4.299404 0.000000 4.328329 2.815111 6.249757 0.000000 1.467936 2.412670 2.438968 3.834318 0.000000 2.410781 1.470265 3.835346 2.462504 1.532326 0.000000 2.471779 2.890123 1.496382 5.036157 1.551931 2.584114 0.000000 2.948673 2.461035 4.985213 1.482439 2.549623 1.536308 3.947262 0.000000 3.082864 3.434974 2.415796 5.411895 2.593572 3.080589 1.528262 4.549093 0.000000 2.124558 2.689848 2.725232 4.064942 1.114644 2.163632 2.168111 2.743302 3.519307 0.000000 2.614541 2.125606 4.119943 2.763458 2.163242 1.112369 2.858114 2.169379 2.769160 3.079948 0.000000 3.414105 2.644601 2.147312 5.205065 2.180465 2.914130 1.106120 4.275113 2.175769 2.421432 3.362297 0.000000 2.654641 3.424572 5.138442 2.159590 2.843748 2.187650 4.310213 1.104838 4.809511 3.141106 2.495109 4.865603 0.000000 3.343425 2.729043 5.123170 2.053773 2.790739 2.180999 4.217338 1.103483 5.119576 2.520970 3.091304 4.386599 1.805198 0.000000 3.613843 2.945028 3.390631 4.919248 2.928138 2.846824 2.172591 4.337593 1.103402 3.868905 2.365829 2.482190 4.739671 5.005126 0.000000 2.734143 4.042441 2.710690 5.511234 2.802884 3.301033 2.181804 4.588418 1.104188 3.837512 2.778792 3.097404 4.594669 5.276360 1.797611 0.000000 4.002903 4.290601 2.598127 6.464817 3.528101 4.130776 2.163432 5.620313 1.102670 4.321633 3.847953 2.539506 5.899653 6.130726 1.789912 1.791600 0.000000 0.996876 4.353937 2.148209 5.301111 1.978740 3.236577 2.430838 3.908365 3.066122 2.481960 3.412484 3.438104 3.631111 4.196704 3.854183 2.679296 3.777298 0.000000 4.374895 0.994902 5.275379 2.243754 3.237204 1.992414 3.870111 2.434115 4.301505 3.445192 2.514435 3.625332 3.482677 2.706220 3.674135 4.832377 5.173397 5.146395 0.000000 3.234381 4.515151 0.991199 6.519742 2.760178 4.206656 2.048041 5.225352 3.261698 2.634094 4.704959 2.307378 5.453351 5.152343 4.133064 3.666729 3.405176 2.667065 5.477874 0.000000 4.502401 3.300368 6.552040 0.990904 4.204274 2.780064 5.321156 2.034959 5.431903 4.648208 2.675730 5.606235 2.357748 2.876105 4.868113 5.398993 6.491353 5.484621 2.772956 6.952096 0.000000 2.9051315 0.8783137 0.7785311 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2963 LenP2D= 10629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.01D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -497.705040597021 -497.727833539685 -0.022792942663 -497.953612164148 -0.225778624463 -497.961887694892 -0.008275530744 -497.964196199177 -0.002308504285 -497.964206977738 -0.000010778561 -497.964212241148 -0.000005263411 -497.964243593136 -0.000031351987 -497.964243671354 -0.000000078218 -497.964243700251 -0.000000028897 -497.964243712765 -0.000000012514 -497.964243713824 -0.000000001058 -497.964243713837 -0.000000000013 -497.964243713838 -0.000000000001 -497.964243714 14 4.964134818331e+02 -2.194386691966e+03 6.874624545878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22520932. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.78413721e-01 1.07532826e+00 -1.44707322e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014001422 0.014494606 0.018721940 0.001879228 -0.031010930 0.005981946 0.024649430 0.007778654 0.008013010 -0.010947351 -0.022911748 0.012630275 -0.004776700 -0.007101504 0.009847283 -0.005562196 0.011058232 -0.005020260 -0.008809249 -0.008409922 0.008646406 0.005984872 0.008198248 0.002211062 0.004368136 0.002867436 0.003795271 -0.003821898 -0.004767609 -0.016232120 0.002103188 -0.003059572 0.003162257 -0.009580663 -0.009807571 -0.003492885 0.009611012 0.011481637 0.003258353 0.007186963 0.005481085 -0.015804978 -0.004929019 -0.004148515 0.000441688 -0.002074741 0.006078804 0.001505173 0.004248175 -0.003448532 -0.002221865 -0.006668013 0.014311646 -0.002562158 -0.003263369 0.000483601 -0.017437511 0.002621101 0.006979988 -0.016668804 -0.016220328 0.005451967 0.001225916 0.031010930 0.010099015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.002759537528 -498.002792721415 -0.000033183887 -498.002791769971 0.000000951444 -498.002793370259 -0.000001600288 -498.002793379206 -0.000000008947 -498.002793381940 -0.000000002734 -498.002793382075 -0.000000000135 -498.002793382098 -0.000000000024 -498.002793382083 0.000000000015 -498.002793382 9 4.957285601806e+02 -2.183354606538e+03 6.824510571326e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22520100. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.777269 -18.774070 -18.757989 -18.755627 -9.956396 -9.954071 -9.953757 -9.948963 -9.882408 -0.949716 -0.943541 -0.921293 -0.914939 -0.713891 -0.678280 -0.618444 -0.563994 -0.517574 -0.482671 -0.460347 -0.452914 -0.434727 -0.430087 -0.396213 -0.374080 -0.357367 -0.343341 -0.334490 -0.324940 -0.294823 -0.292251 -0.287820 -0.277773 -0.248981 -0.236446 -0.218617 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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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85948 0.94195 0.92352 1.09644 1.09337 1.25103 0.33041 0.36736 0.47119 1.13234 0.85949 0.94154 0.92479 1.09444 1.07554 1.27003 0.33767 0.35502 0.48574 1.13239 0.85946 0.94481 0.92683 1.14151 1.22597 1.05861 0.41991 0.46505 0.29261 1.13238 0.85949 0.94716 0.90942 1.11960 1.24840 1.06134 0.40001 0.48593 0.28818 1.17446 0.81403 0.74513 0.55073 0.89650 0.76493 0.88260 0.05555 0.06767 0.12109 1.17444 0.81404 0.74726 0.53364 0.90014 0.75106 0.89938 0.06332 0.05022 0.15081 1.17450 0.81408 0.74486 0.56571 0.74860 0.84983 0.92815 0.02944 0.07426 0.17886 1.17441 0.81416 0.74259 0.63024 0.74445 0.87937 0.96259 0.05581 0.13988 0.25721 1.17421 0.81433 0.72603 0.68379 0.93308 0.92463 0.86724 0.22954 0.22625 0.13289 0.51586 0.28555 0.51521 0.26960 0.51502 0.24276 0.51122 0.24670 0.51358 0.26001 0.50908 0.25428 0.50729 0.26467 0.50848 0.25827 0.47365 0.16461 0.47601 0.15990 0.48798 0.16594 0.48768 0.16595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C H H H H H H H H H H H H -0.467082 -0.476606 -0.467150 -0.451903 -0.072691 -0.084308 -0.108284 -0.400713 -0.711975 0.198589 0.215195 0.242221 0.242085 0.226411 0.236645 0.228037 0.233250 0.361745 0.364088 0.346077 0.346368 0.00000 2.19829870e-02 -1.35090973e-02 -2.20834767e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0559 -0.0343 -0.0561 0.0863 -57.2361 -57.9258 -50.3781 0.4661 -9.7337 -3.3498 -2.0561 -2.7458 4.8019 0.4661 -9.7337 -3.3498 11.2078 -14.1021 6.6175 4.0011 -5.7034 13.2388 6.6933 -0.6987 3.0850 -2.4091 -1429.4238 -358.0713 -196.9631 6.0024 -169.2971 19.4931 12.8207 -64.9126 5.6334 -243.1096 -195.9041 -92.8546 -2.8523 -12.0701 6.1781 0 -498.0027934 2.253E-9 2.51E-4 -1.5286849,-2.0414175,3.5701024,0.3465101,-7.2367705,-2.490475 C01 [X(C5H12O4)] 0.021983 -0.0135091 -0.0220835 @ -0.000452225 -0.000290360 -0.000104296 0.000246544 0.000333671 -0.000483450 -0.000110496 0.000147518 0.000122725 0.000270220 -0.000210567 0.000214986 0.000260100 -0.000489393 0.000519928 0.000193109 -0.000229826 0.000329016 0.000344311 0.000018832 -0.000188529 0.000036934 -0.000028747 -0.001050202 -0.000020865 0.000067623 0.000281424 -0.000041724 0.000199089 -0.000372678 -0.000017799 0.000162400 0.000060554 -0.000256350 -0.000046480 0.000012965 -0.000190632 0.000164502 0.000205418 -0.000066575 0.000019699 0.000253932 0.000056774 -0.000082976 -0.000003056 0.000011448 0.000001574 -0.000064461 0.000014507 -0.000024765 -0.000002134 0.000258330 0.000065878 0.000098165 -0.000427476 0.000072603 0.000354214 0.000049299 0.000040751 -0.000163467 -0.000157435 0.000108973 -0.000021053 124.05109999999999 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000166761 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26218.inp" -scrdir="/scratch/" chk=000166761-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000166761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 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 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 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 (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| 0.001038 0.000255 0.040641 0.011397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.523756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.1721600826 114 264 114 37 37 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 21 21 21 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 0 124.05109999999999 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.686496 0.000000 2.749416 4.299403 0.000000 4.328329 2.815112 6.249758 0.000000 1.467936 2.412670 2.438968 3.834318 0.000000 2.410781 1.470266 3.835347 2.462504 1.532326 0.000000 2.471780 2.890123 1.496382 5.036157 1.551931 2.584114 0.000000 2.948673 2.461035 4.985213 1.482440 2.549623 1.536308 3.947262 0.000000 3.082864 3.434974 2.415796 5.411895 2.593572 3.080589 1.528263 4.549093 0.000000 2.124558 2.689848 2.725233 4.064942 1.114644 2.163632 2.168112 2.743301 3.519308 0.000000 2.614541 2.125606 4.119943 2.763458 2.163242 1.112369 2.858115 2.169379 2.769161 3.079947 0.000000 3.414106 2.644600 2.147312 5.205065 2.180465 2.914130 1.106120 4.275112 2.175769 2.421432 3.362296 0.000000 2.654641 3.424572 5.138442 2.159590 2.843748 2.187650 4.310214 1.104838 4.809512 3.141105 2.495109 4.865602 0.000000 3.343425 2.729043 5.123170 2.053773 2.790739 2.180999 4.217338 1.103482 5.119576 2.520970 3.091303 4.386598 1.805198 0.000000 3.613843 2.945028 3.390632 4.919248 2.928138 2.846825 2.172591 4.337593 1.103402 3.868906 2.365829 2.482191 4.739671 5.005126 0.000000 2.734144 4.042440 2.710690 5.511233 2.802883 3.301033 2.181805 4.588418 1.104188 3.837512 2.778792 3.097404 4.594669 5.276360 1.797611 0.000000 4.002903 4.290601 2.598126 6.464817 3.528101 4.130776 2.163432 5.620313 1.102669 4.321634 3.847953 2.539507 5.899653 6.130726 1.789912 1.791600 0.000000 0.996877 4.353937 2.148209 5.301112 1.978740 3.236577 2.430838 3.908365 3.066123 2.481961 3.412485 3.438105 3.631112 4.196704 3.854184 2.679297 3.777298 0.000000 4.374895 0.994903 5.275380 2.243754 3.237204 1.992415 3.870111 2.434115 4.301505 3.445192 2.514435 3.625332 3.482677 2.706220 3.674135 4.832377 5.173398 5.146395 0.000000 3.234381 4.515151 0.991200 6.519742 2.760178 4.206656 2.048041 5.225352 3.261699 2.634094 4.704959 2.307378 5.453351 5.152344 4.133065 3.666730 3.405176 2.667065 5.477875 0.000000 4.502401 3.300368 6.552040 0.990904 4.204274 2.780063 5.321156 2.034959 5.431903 4.648207 2.675730 5.606234 2.357748 2.876105 4.868112 5.398992 6.491352 5.484621 2.772956 6.952095 0.000000 C5H12O4 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 0 124.05109999999999 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9051308 0.8783136 0.7785311 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= 3081 NPrTT= 15450 LenC2= 2963 LenP2D= 10629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.01D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -497.784035652889 -497.814660464484 -0.030624811595 -497.991474811827 -0.176814347343 -498.000181659365 -0.008706847538 -498.002693585895 -0.002511926530 -498.002753193093 -0.000059607198 -498.002760710259 -0.000007517165 -498.002772467816 -0.000011757557 -498.002772499416 -0.000000031600 -498.002772562707 -0.000000063292 -498.002772569400 -0.000000006693 -498.002772571968 -0.000000002568 -498.002772571990 -0.000000000022 -498.002772571988 0.000000000002 -498.002772572 14 4.957287312420e+02 -2.183354807985e+03 6.824511440887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22520292. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22518222. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.32D-15 1.52D-09 XBig12= 6.30D+01 2.32D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.32D-15 1.52D-09 XBig12= 7.76D+00 3.73D-01. 63 vectors produced by pass 2 Test12= 4.32D-15 1.52D-09 XBig12= 1.28D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 4.32D-15 1.52D-09 XBig12= 3.07D-06 1.88D-04. 30 vectors produced by pass 4 Test12= 4.32D-15 1.52D-09 XBig12= 1.66D-10 1.78D-06. 3 vectors produced by pass 5 Test12= 4.32D-15 1.52D-09 XBig12= 1.51D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.407 1.801 64.478 -2.124 -0.033 63.089 112.262 6.968 102.135 -3.816 6.093 102.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.200S 2017-09-10T01:40:59.000+02:00 -18.77727 -18.77407 -18.75798 -18.75562 -9.95639 -9.95407 -9.95375 -9.94896 -9.88240 -0.94971 -0.94354 -0.92129 -0.91494 -0.71389 -0.67828 -0.61845 -0.56399 -0.51757 -0.48267 -0.46035 -0.45291 -0.43472 -0.43009 -0.39621 -0.37408 -0.35737 -0.34334 -0.33449 -0.32494 -0.29482 -0.29225 -0.28782 -0.27777 -0.24898 -0.23644 -0.21861 -0.21555 0.00960 0.03081 0.05895 0.08808 0.09930 0.10196 0.11136 0.12168 0.13258 0.13421 0.14753 0.15477 0.16414 0.16975 0.18778 0.20246 0.21012 0.22123 0.23516 0.24673 0.27964 0.29809 0.31557 0.32714 0.34449 0.36180 0.37867 0.39767 0.41810 0.42487 0.44007 0.46674 0.47193 0.50554 0.56236 0.62794 0.64234 0.65340 0.67501 0.72174 0.73843 0.78234 0.80539 0.81745 0.82428 0.84225 0.87710 0.91860 0.92827 0.95643 0.95900 0.97174 0.98779 1.00969 1.03915 1.05753 1.10169 1.10413 1.12064 1.17425 1.20319 1.22687 1.31018 1.36797 1.58781 1.66339 1.71023 1.73529 22.42070 22.54401 22.59474 22.63164 22.64013 41.45792 41.47997 41.51884 41.52813 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 O O O O C C C C C H H H H H H H H H H H H -0.467122 -0.476621 -0.467159 -0.451898 -0.072675 -0.084268 -0.108173 -0.400731 -0.712015 0.198595 0.215183 0.242192 0.242070 0.226414 0.236653 0.228027 0.233248 0.361748 0.364084 0.346082 0.346368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.105374 -0.112537 -0.121078 -0.105530 0.125920 0.130915 0.134019 0.067753 -0.014087 0.00000 2.01018747e-02 -1.22212323e-02 -2.44661556e-02 7.94072348e+01 1.80067976e+00 6.44777057e+01 -2.12436478e+00 -3.31722530e-02 6.30887551e+01 -16.7580 -9.9611 -0.0006 0.0006 0.0007 12.0291 64.7744 76.8970 113.6710 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 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 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