Gaussian 09 GINC-KIMIK2079 CBGUSER 000250170 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:12,11,7,5,9,6,10,8,4,2,3,1/CRV:3.3,5.3,7.3,8.3,9.1,10.1/rA:24OO1OO1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s7;s3s4s9;s1;s3;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30212.inp" -scrdir="/scratch/" chk=000250170.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 9 9 11 11 11 12 12 12 8 11 8 10 12 10 6 7 13 14 8 15 16 9 17 10 18 19 20 21 22 23 24 1.3789 1.4528 1.2069 1.3807 1.4522 1.2114 1.5302 1.4933 1.1161 1.1156 1.504 1.1132 1.1133 1.3398 1.0978 1.4723 1.0926 1.0945 1.0945 1.0952 1.0945 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 6 7 7 13 5 5 5 8 8 15 5 5 9 1 1 2 7 7 10 3 3 4 1 1 1 19 19 20 3 3 3 22 22 23 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 17 2 6 6 10 18 18 4 9 9 19 20 21 20 21 21 22 23 24 23 24 24 116.7686 116.4357 112.5876 109.782 109.7879 110.0931 110.3114 103.9295 110.8376 111.1049 111.13 109.4115 109.2707 104.9072 122.6232 116.7243 120.6524 122.0024 108.08 129.9175 120.7761 123.7651 115.4587 121.5205 108.7897 129.6897 109.5986 109.5894 102.5362 110.7401 112.0275 112.0268 109.6049 109.6141 102.5552 110.6546 112.0488 112.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 12 12 10 10 10 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16 16 5 5 17 17 7 7 18 18 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 11 11 11 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 2 6 19 20 21 4 9 22 23 24 8 15 16 8 15 16 8 15 16 9 17 9 17 9 17 1 2 1 2 1 2 10 18 10 18 3 4 3 4 0.059 -179.8901 60.811 -60.9053 179.9554 0.0121 -179.9977 60.8883 -60.7419 -179.9297 -179.5714 58.5526 -57.8574 -56.5435 -178.4195 65.1705 57.1147 -64.7613 178.8287 -177.8363 2.2766 59.31 -120.577 -54.8148 125.2982 -178.342 1.7143 -55.4799 124.5763 58.8599 -121.0838 -179.8737 0.1144 0.009 179.9971 179.877 -0.1339 -0.1121 179.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4002 LenP2D= 13387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00165 0.00350 0.00944 0.01000 0.01130 0.01740 0.01958 0.01975 0.02146 0.02958 0.03714 0.04066 0.04773 0.05225 0.05349 0.05810 0.08118 0.09282 0.10091 0.10155 0.10629 0.10653 0.12676 0.13116 0.13325 0.15787 0.15980 0.16001 0.16009 0.16056 0.16087 0.16168 0.20054 0.21435 0.22028 0.22142 0.22578 0.24851 0.24999 0.25068 0.26227 0.27367 0.28863 0.31663 0.31826 0.32032 0.32235 0.32337 0.33023 0.33910 0.34231 0.34258 0.34291 0.34294 0.34298 0.34414 0.34487 0.34806 0.35038 0.37969 0.48519 0.49665 0.58674 0.84859 1.00475 RFO step: Lambda=-1.11220836D-08. 1 2 0.00062765 0.00000032 0.00000046 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.63942 2.80580 2.36607 2.65428 2.79763 2.37547 2.92741 2.84609 2.09553 2.08769 2.87464 2.08578 2.09540 2.57333 2.08220 2.79786 2.06966 2.08426 2.08403 2.07624 2.08489 2.08501 2.07682 2.01914 2.01309 1.95024 1.88198 1.91962 1.91593 1.93461 1.85848 1.95279 1.94923 1.92264 1.90546 1.87676 1.85291 2.18607 2.04663 2.05045 2.14769 1.92843 2.20698 2.11381 2.13246 2.03692 2.14216 1.91941 2.22162 1.92433 1.92323 1.82804 1.90497 1.94102 1.94146 1.92592 1.92574 1.83048 1.90129 1.94007 1.93988 0.02167 -3.10601 1.05314 -1.05080 -3.14039 0.00263 -3.14002 1.04262 -1.05937 3.13338 -2.98633 1.15487 -0.89968 -0.87935 -3.02134 1.20730 1.14051 -1.00148 -3.05603 -2.18395 0.96677 2.01216 -1.12030 -0.03609 3.11463 -2.81213 0.34396 -0.64544 2.51065 1.35763 -1.76946 -3.13012 0.00988 0.00232 -3.14086 3.13600 -0.00671 -0.00408 3.13640 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00017 0.00004 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00007 0.00013 0.00001 -0.00011 -0.00003 -0.00007 -0.00002 0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00015 0.00010 0.00054 0.00053 0.00052 -0.00008 -0.00009 -0.00006 -0.00006 -0.00007 -0.00033 -0.00031 -0.00031 -0.00034 -0.00031 -0.00031 -0.00034 -0.00032 -0.00032 -0.00067 -0.00058 -0.00080 -0.00071 -0.00063 -0.00054 -0.00016 0.00009 -0.00017 0.00008 -0.00023 0.00003 0.00002 0.00002 -0.00007 -0.00007 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00007 0.00006 0.00004 0.00007 -0.00005 -0.00005 0.00004 0.00009 0.00003 0.00000 -0.00007 -0.00010 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00015 0.00008 0.00116 0.00117 0.00113 0.00006 0.00005 -0.00020 -0.00020 -0.00017 0.00005 -0.00004 0.00001 0.00014 0.00005 0.00009 0.00013 0.00004 0.00009 0.00000 -0.00008 -0.00008 -0.00016 -0.00003 -0.00011 0.00024 0.00018 0.00038 0.00032 0.00023 0.00017 -0.00006 -0.00010 0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00018 0.00004 -0.00002 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00019 0.00005 -0.00003 -0.00008 -0.00012 0.00002 0.00010 0.00009 -0.00001 -0.00007 -0.00014 0.00002 0.00002 -0.00004 -0.00002 -0.00007 0.00009 -0.00004 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00002 -0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00018 0.00170 0.00170 0.00164 -0.00002 -0.00004 -0.00026 -0.00026 -0.00024 -0.00028 -0.00035 -0.00030 -0.00020 -0.00027 -0.00022 -0.00021 -0.00029 -0.00023 -0.00068 -0.00066 -0.00089 -0.00087 -0.00066 -0.00065 0.00008 0.00026 0.00021 0.00040 0.00001 0.00019 -0.00004 -0.00008 -0.00005 -0.00009 0.00003 0.00001 0.00007 0.00005 2.63946 2.80579 2.36606 2.65427 2.79758 2.37548 2.92723 2.84613 2.09552 2.08770 2.87468 2.08578 2.09543 2.57333 2.08221 2.79784 2.06965 2.08427 2.08402 2.07624 2.08489 2.08501 2.07682 2.01917 2.01308 1.95024 1.88216 1.91967 1.91589 1.93453 1.85836 1.95280 1.94933 1.92273 1.90545 1.87669 1.85277 2.18609 2.04666 2.05041 2.14767 1.92835 2.20706 2.11377 2.13250 2.03691 2.14214 1.91941 2.22163 1.92432 1.92329 1.82805 1.90495 1.94097 1.94148 1.92595 1.92573 1.83047 1.90129 1.94009 1.93987 0.02167 -3.10583 1.05485 -1.04909 -3.13875 0.00261 -3.14006 1.04236 -1.05964 3.13314 -2.98660 1.15452 -0.89997 -0.87955 -3.02161 1.20708 1.14030 -1.00177 -3.05626 -2.18463 0.96611 2.01127 -1.12117 -0.03676 3.11398 -2.81205 0.34423 -0.64523 2.51104 1.35764 -1.76927 -3.13016 0.00980 0.00227 -3.14095 3.13604 -0.00669 -0.00401 3.13645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002761 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.820532e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 9 9 11 11 11 12 12 12 8 11 8 10 12 10 6 7 13 14 8 15 16 9 17 10 18 19 20 21 22 23 24 1.3967 1.4848 1.2521 1.4046 1.4804 1.257 1.5491 1.5061 1.1089 1.1048 1.5212 1.1037 1.1088 1.3617 1.1019 1.4806 1.0952 1.1029 1.1028 1.0987 1.1033 1.1033 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 6 6 6 7 7 13 5 5 5 8 8 15 5 5 9 1 1 2 7 7 10 3 3 4 1 1 1 19 19 20 3 3 3 22 22 23 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 17 2 6 6 10 18 18 4 9 9 19 20 21 20 21 21 22 23 24 23 24 24 115.6882 115.3417 111.7403 107.8293 109.9858 109.7745 110.8447 106.4832 111.8865 111.6825 110.1594 109.1748 107.5305 106.164 125.2523 117.2634 117.4823 123.0535 110.4906 126.4504 121.1124 122.1807 116.7068 122.7366 109.9741 127.2893 110.2562 110.193 104.7387 109.147 111.2123 111.2374 110.3472 110.337 104.879 108.9357 111.158 111.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 12 12 10 10 10 7 7 7 13 13 13 14 14 14 6 6 13 13 14 14 5 5 15 15 16 16 5 5 17 17 7 7 18 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 8 8 11 11 11 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 2 6 19 20 21 4 9 22 23 24 8 15 16 8 15 16 8 15 16 9 17 9 17 9 17 1 2 1 2 1 2 10 18 10 18 3 4 3 1.2414 -177.9613 60.3407 -60.2061 -179.9314 0.1505 -179.91 59.7377 -60.6977 179.5294 -171.1038 66.1691 -51.5477 -50.383 -173.11 69.1731 65.3465 -57.3806 -175.0974 -125.1312 55.3919 115.2882 -64.1887 -2.068 178.4551 -161.1231 19.7077 -36.9813 143.8495 77.7865 -101.3827 -179.3428 0.5658 0.1331 -179.9582 179.6797 -0.3843 -0.2337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:12,11,7,5,9,6,10,8,4,2,3,1/CRV:3.3,5.3,7.3,8.3,9.1,10.1/rA:24OO1OO1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s7;s3s4s9;s1;s3;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263159 0.000000 8.407486 7.546425 0.000000 7.524945 7.287440 2.263292 0.000000 3.693698 2.867746 4.801262 4.432114 0.000000 2.334694 2.459330 6.082872 5.248298 1.530224 0.000000 4.849387 4.350424 3.579997 2.939665 1.493336 2.515365 0.000000 1.378912 1.206892 7.296150 6.689776 2.498221 1.504038 3.836202 0.000000 6.096732 5.284352 2.320242 2.431700 2.486452 3.783499 1.339811 4.977277 0.000000 7.282270 6.694358 1.380681 1.211370 3.842388 4.948988 2.445721 6.275310 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0.00280 0.00031 0.00840 -0.00281 -0.00292 0.00502 0.00619 -0.00717 -0.01913 0.00094 0.01208 0.01253 0.00224 0.00040 -0.00002 0.01332 -0.01144 -0.06705 0.01036 -0.14939 -0.00438 0.01211 -0.00163 0.08505 0.03584 0.00181 -0.03754 -0.10714 -0.00002 0.00014 -0.00064 -0.00178 -0.02058 0.00023 -0.00008 -0.00042 0.03523 0.21228 0.05160 0.16549 0.29345 -0.23513 0.32731 0.31129 0.01597 -0.38396 1.58273 0.20755 -0.52302 0.00564 1.11704 0.34412 -0.00339 0.00010 -0.21898 -0.09460 -0.03498 -0.24032 -0.33123 0.85974 -0.06382 0.59129 0.01058 0.29364 0.30876 0.00312 0.31820 -0.05879 0.89160 0.14605 -0.74789 -0.11700 0.02278 -0.63341 -0.15585 0.53960 -0.09794 0.54394 -0.12766 0.03546 0.04784 -0.37574 -0.06245 -0.04570 0.14684 -0.21245 -0.07973 0.00093 -0.28316 -0.40162 0.28897 -0.03672 -0.25300 -0.23668 -0.09208 -1.50593 -0.12455 0.07460 0.03942 -0.29514 -0.05958 0.06635 0.00419 -0.07641 0.01286 0.08635 0.40275 -1.34386 1.70935 -0.68894 0.92650 -0.32958 -0.24440 -0.24122 -0.13994 -0.00338 0.24862 -0.00202 0.05927 -0.01597 -0.00192 -0.02578 0.01233 -0.11651 0.02963 -0.01079 -0.02333 -0.00400 0.04447 0.00233 0.00170 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 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 22 H 1S 2S 23 H 1S 2S 24 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 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85932 0.94975 0.87667 0.98365 1.19705 1.26047 0.13420 0.38835 0.47506 1.13245 0.85923 0.97461 0.83238 1.30281 1.09284 1.01714 0.41863 0.20829 0.36583 1.13235 0.85931 0.94979 0.87962 0.98324 1.20019 1.25540 0.14496 0.39087 0.47618 1.13244 0.85925 0.97299 0.82910 1.29548 1.08542 1.03399 0.43119 0.21479 0.37113 1.17422 0.81427 0.72386 0.63384 0.86384 0.89524 0.93321 0.05640 0.10638 0.23457 1.17421 0.81418 0.72402 0.65014 0.85791 0.90318 0.93530 0.09004 0.15171 0.22776 1.17448 0.81399 0.76565 0.48446 0.93015 0.94144 0.70441 -0.03056 0.08678 0.20398 1.17458 0.81393 0.80557 0.22375 0.88934 0.85204 0.72896 0.04359 0.07622 0.16807 1.17434 0.81404 0.75248 0.53254 0.90523 0.93717 0.79841 0.04720 0.14667 0.23972 1.17454 0.81395 0.80678 0.20039 0.88867 0.85108 0.74957 0.06629 0.07452 0.16160 1.17433 0.81432 0.75368 0.66221 0.70292 0.96504 0.98208 0.07415 0.18131 0.19839 1.17433 0.81431 0.75374 0.66089 0.70703 0.96095 0.98155 0.07619 0.17824 0.20071 0.50312 0.25248 0.50383 0.25349 0.50358 0.24113 0.50366 0.24199 0.51179 0.23967 0.51133 0.22752 0.51392 0.24737 0.51392 0.24739 0.51489 0.25130 0.51365 0.24792 0.51363 0.24791 0.51534 0.25369 1.1229 -0.0175 -0.0781 1.1258 -52.2037 -79.0483 -69.5531 -9.8713 1.4395 1.2043 14.7313 -12.1133 -2.6181 -9.8713 1.4395 1.2043 1.4509 7.3133 18.9504 -0.7568 0.4941 2.3619 2.4205 1.2972 6.0992 0.0829 -4094.5862 -324.4374 -99.4219 -133.5333 6.8663 -25.1438 17.5512 -27.5621 15.2788 -1070.3691 -894.4380 -66.7543 24.6582 1.4197 16.2923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:12,11,7,5,9,6,10,8,4,2,3,1/CRV:3.3,5.3,7.3,8.3,9.1,10.1/rA:24OO1OO1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s7;s3s4s9;s1;s3;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329417 0.000000 8.202068 7.784729 0.000000 7.567190 7.270058 2.337232 0.000000 3.746038 2.904284 4.908044 4.456374 0.000000 2.398411 2.478895 5.941726 5.229199 1.549118 0.000000 4.920434 4.362571 3.643746 2.950442 1.506086 2.529117 0.000000 1.396722 1.252072 7.299898 6.693991 2.543751 1.521194 3.873229 0.000000 5.966904 5.438362 2.363405 2.455062 2.547573 3.655384 1.361747 4.974314 0.000000 7.201156 6.802650 1.404587 1.257045 3.900466 4.861810 2.475882 6.278714 1.480564 0.000000 1.484766 2.738604 9.579285 8.993862 4.964803 3.775054 6.263596 2.439926 7.313937 8.602981 0.000000 9.507937 9.167073 1.480442 2.732470 6.267407 7.230876 4.900035 8.644875 3.731217 2.438158 10.919493 0.000000 4.049928 2.614305 5.529964 4.934600 1.108909 2.163652 2.151287 2.690169 3.229707 4.487738 5.070084 6.846869 0.000000 3.980183 3.051683 4.899506 4.968131 1.104759 2.188637 2.161692 2.840185 2.686628 4.162210 5.082871 6.347908 1.773518 0.000000 2.499783 3.271252 5.803657 5.275115 2.209405 1.103749 2.858959 2.152961 3.707575 4.843308 3.956549 7.069268 3.096746 2.536091 0.000000 2.781965 3.050875 6.191996 5.056319 2.193915 1.108840 2.724919 2.135347 3.988959 4.961293 4.131163 7.350251 2.563787 3.105754 1.768958 0.000000 5.191935 4.776851 4.013427 2.616928 2.236681 2.847664 1.101854 4.227421 2.110278 2.651178 6.553916 5.040729 2.617473 3.134633 3.251270 2.588034 0.000000 6.135561 5.529015 2.476276 3.375048 2.830607 4.006873 2.154640 5.152352 1.095215 2.202063 7.404229 3.955790 3.543554 2.514385 3.960505 4.586039 3.105932 0.000000 2.134234 2.733629 10.022439 9.260169 5.237284 4.120778 6.538523 2.734428 7.697184 8.960592 1.102943 11.343680 5.125648 5.494285 4.538351 4.286000 6.714331 7.877918 0.000000 2.133348 2.716023 9.676587 9.333006 5.091902 4.141155 6.492709 2.732432 7.434016 8.807854 1.102821 11.075061 5.174825 4.984321 4.312302 4.722405 6.942048 7.369709 1.797388 0.000000 2.059543 3.802838 10.186875 9.578397 5.779621 4.456015 6.977891 3.317184 7.993521 9.223807 1.098699 11.488576 6.001640 5.904626 4.424479 4.725101 7.222063 8.095359 1.816740 1.816911 0.000000 9.926402 9.416846 2.131850 2.709200 6.532115 7.575181 5.122478 8.977217 4.084634 2.726795 11.324474 1.103278 6.957337 6.716316 7.557567 7.600618 5.121734 4.448012 11.653301 11.508133 11.949160 0.000000 9.517704 9.428384 2.131768 2.720194 6.544144 7.304578 5.132048 8.777737 4.089614 2.733660 10.969787 1.103338 7.209405 6.717379 7.040453 7.327128 5.134781 4.448032 11.418132 11.210423 11.452041 1.795722 0.000000 10.193680 9.825831 2.057934 3.799606 6.961392 7.972163 5.692980 9.336796 4.420291 3.320223 11.578006 1.099007 7.562293 6.890379 7.756135 8.198347 5.969812 4.395823 12.057442 11.654118 12.144882 1.816681 1.816607 0.000000 3.7646537 0.2276890 0.2259522 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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 3991 LenP2D= 13347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.59D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.890793168268 -611.822570150188 0.068223018080 -612.069693353096 -0.247123202908 -612.064206850679 0.005486502417 -612.133304156990 -0.069097306311 -612.166318466126 -0.033014309136 -612.166532314661 -0.000213848535 -612.166758214251 -0.000225899590 -612.166766998733 -0.000008784482 -612.166822627027 -0.000055628294 -612.166821401498 0.000001225529 -612.166822844426 -0.000001442928 -612.166822858137 -0.000000013711 -612.166822876588 -0.000000018452 -612.166822877732 -0.000000001144 -612.166822877827 -0.000000000095 -612.166822877828 -0.000000000001 -612.166822877845 -0.000000000017 -612.166822878 18 6.100691524517e+02 -2.741326877395e+03 8.651624987834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41799792e-01 -6.86546594e-03 -3.07459624e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002834936 -0.019149939 0.002089148 0.005859566 0.068757825 -0.007654415 0.001634495 0.021977660 -0.003875760 -0.006301194 -0.068655583 0.012113544 0.006552951 0.011330307 -0.001231730 -0.009449638 -0.002790007 0.000170067 0.014021048 -0.005385626 0.001057925 -0.007592063 -0.059027025 0.006681991 -0.016653790 0.002278564 -0.000759057 0.012431898 0.050497076 -0.008779037 0.004492537 -0.005250786 0.000581211 -0.003295349 0.005407910 -0.001013781 0.000365896 -0.004038410 -0.002606682 0.000009808 -0.002994420 0.003623123 0.001620874 0.003926557 0.001998296 0.001495584 0.003155740 -0.002706393 -0.004957873 -0.001391203 0.000279809 0.002360297 0.001510921 -0.000293181 0.004612342 0.004433267 0.002670969 0.004525038 0.003728346 -0.003630706 0.006884552 0.001186662 -0.000175891 -0.004437955 -0.003703253 0.003860423 -0.004361354 -0.004830889 -0.002470461 -0.006982734 -0.000973694 0.000070588 0.068757825 0.015920744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.180229505977 -612.180337846854 -0.000108340877 -612.180337648654 0.000000198200 -612.180466770089 -0.000129121435 -612.180464061351 0.000002708738 -612.180466993167 -0.000002931816 -612.180467072173 -0.000000079006 -612.180467098761 -0.000000026587 -612.180467099019 -0.000000000259 -612.180467099112 -0.000000000092 -612.180467099140 -0.000000000028 -612.180467099 11 6.093506663372e+02 -2.724697687412e+03 8.573134657248e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 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 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 -18.814680 -18.804599 -18.768870 -18.754481 -10.036333 -10.024785 -9.956051 -9.947863 -9.930113 -9.926899 -9.919155 -9.917334 -1.015258 -1.001762 -0.937694 -0.924140 -0.755463 -0.715163 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1.309567 1.349307 1.404569 1.630545 1.644647 1.697369 1.730064 22.318925 22.396478 22.493587 22.498489 22.507906 22.586113 22.648121 22.713202 41.491447 41.505611 41.529844 41.549812 29.116087 29.116135 29.117142 29.117333 15.957574 15.957566 15.958566 15.958513 15.955963 15.956095 15.954450 15.957082 2.492336 2.486631 2.824610 2.817797 1.481475 1.597954 1.629174 1.636834 1.593224 1.635402 1.751603 1.568057 1.276386 1.498396 1.193258 1.301598 1.743993 1.650108 1.549912 1.770383 1.372071 1.545103 1.311770 1.479358 1.459630 1.446546 1.287520 2.135706 2.181502 2.303877 2.286180 1.585517 2.233177 2.425739 1.826511 2.263487 1.974428 1.964933 2.012229 1.216444 1.147189 1.281282 1.120787 1.218709 1.440100 1.853985 1.229454 1.532908 1.928829 1.108576 1.101151 1.625200 1.552193 1.461350 1.544760 1.828275 1.199084 1.182310 1.590862 1.384501 1.425055 1.418989 1.379204 1.729214 1.706487 1.393825 1.957458 1.832699 2.065523 1.479672 2.179563 2.034847 1.778430 1.472085 1.844849 1.849969 2.012118 2.081039 2.187705 1.965731 3.297020 1.698516 2.862341 2.845253 2.223822 2.167333 2.529539 2.605317 2.688279 2.464289 2.591469 2.746816 2.727441 2.709141 2.724137 2.893019 2.930067 2.884504 2.915239 2.814961 2.901862 3.007737 2.727027 2.663188 2.725075 2.569722 2.508545 2.640524 2.682431 2.637605 2.745041 2.774090 2.750881 2.869163 2.813300 2.784964 5.055673 5.069920 5.354135 5.388931 57.407091 57.407027 57.397527 57.392650 57.390613 57.399924 57.379496 57.393858 105.850052 105.849718 105.841880 105.841131 6.093506663372D+02 PT2072.400S 2018-02-10T19:46:14.000+01:00 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.256867 -0.204206 -0.271924 -0.225777 -0.435831 -0.528463 -0.074778 0.223942 -0.347801 0.212600 -0.508418 -0.507934 0.244394 0.242673 0.255287 0.254344 0.248534 0.261146 0.238711 0.238686 0.233819 0.238433 0.238458 0.230970 0.00000 -10.02479 -9.95605 -9.94786 -9.93011 -9.92690 -9.91915 -9.91733 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22.31893 22.39648 22.49359 22.49849 22.50791 22.58611 22.64812 22.71320 41.49145 41.50561 41.52984 41.54981 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 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 -18.81468 -18.80460 -18.76887 -18.75448 -10.03633 -10.02479 -9.95605 -9.94786 -9.93011 -9.92690 -9.91915 -9.91733 -1.01526 -1.00176 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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 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 22 H 1S 2S 23 H 1S 2S 24 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 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 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85926 0.95439 0.88956 0.99014 1.19518 1.22472 0.17755 0.40357 0.43727 1.13254 0.85915 0.97730 0.85648 1.28242 1.05267 1.03975 0.41771 0.26314 0.35872 1.13243 0.85926 0.95361 0.89516 0.98565 1.22116 1.20095 0.17720 0.43940 0.41343 1.13253 0.85917 0.97640 0.85240 1.28183 1.03622 1.05762 0.44003 0.30378 0.31682 1.17424 0.81424 0.72486 0.65463 0.85836 0.88429 0.94123 0.07220 0.11560 0.21747 1.17425 0.81419 0.72737 0.64807 0.83748 0.90139 0.94502 0.07021 0.13855 0.23756 1.17452 0.81403 0.76537 0.49346 0.90929 0.81279 0.83214 -0.00567 0.14452 0.13368 1.17469 0.81398 0.80883 0.24671 0.88774 0.80268 0.73209 0.04405 0.08675 0.15019 1.17439 0.81408 0.75637 0.52533 0.88639 0.85538 0.87635 0.06522 0.20886 0.19350 1.17465 0.81400 0.80768 0.23205 0.87553 0.79283 0.77460 0.06294 0.11725 0.11141 1.17437 0.81434 0.75184 0.67358 0.67977 0.96907 0.97989 0.06811 0.19130 0.20246 1.17437 0.81433 0.75142 0.67086 0.70243 0.94941 0.97819 0.07949 0.18442 0.20115 0.50348 0.25077 0.51233 0.25770 0.50728 0.22949 0.50553 0.24473 0.50982 0.23333 0.51031 0.22982 0.50985 0.24766 0.50978 0.24679 0.51286 0.25127 0.50966 0.24887 0.50976 0.24953 0.51316 0.25461 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.264050 -0.239883 -0.278239 -0.256798 -0.457123 -0.494094 -0.074134 0.252281 -0.355869 0.237073 -0.504715 -0.506069 0.245746 0.229971 0.263232 0.249736 0.256844 0.259877 0.242489 0.243434 0.235874 0.241474 0.240719 0.232225 0.00000 4.51855982e-01 -1.72358273e-01 -6.72306796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1485 -0.4381 -1.7088 2.1050 -51.5555 -76.2555 -72.4069 -8.1742 1.5104 -0.6931 15.1838 -9.5162 -5.6676 -8.1742 1.5104 -0.6931 0.5381 0.2138 2.8747 -5.1153 -18.6297 -45.6958 6.5966 1.3187 -4.3803 -18.2017 -3968.1788 -260.8385 -219.4145 -123.0448 -11.9926 18.1425 -5.1399 -20.1853 -4.0013 -1010.6060 -941.2955 -77.0122 11.6187 -7.0011 -3.0808 0 -612.1804671 7.872E-9 1.192E-5 11.2887855,-7.0750442,-4.2137413,-6.0773118,1.1229423,-0.5152784 C01 [X(C8H12O4)] 0.451856 -0.1723583 -0.6723068 @ 0.000005163 -0.000019418 0.000028808 0.000006228 -0.000007003 -0.000004315 -0.000005402 -0.000013879 -0.000001609 -0.000003523 0.000000796 0.000010307 0.000043157 -0.000017223 0.000008019 -0.000035761 0.000024551 -0.000005240 -0.000002716 -0.000003409 -0.000003440 -0.000005684 0.000043063 -0.000015837 -0.000004235 -0.000001813 -0.000006198 0.000003091 0.000008903 -0.000009784 -0.000005581 0.000006252 -0.000012570 0.000007808 0.000001123 0.000000177 -0.000008378 0.000015835 -0.000019394 -0.000002405 0.000002734 -0.000005282 0.000002491 -0.000015248 0.000014528 0.000002548 -0.000007514 0.000006070 -0.000003865 0.000007758 0.000003803 -0.000002210 -0.000003060 -0.000004965 0.000002914 -0.000003175 0.000004660 0.000000980 -0.000003266 0.000007692 0.000000956 -0.000002643 0.000006387 0.000000213 -0.000000087 -0.000001650 0.000001575 -0.000005380 0.000004088 0.000002634 -0.000007898 -0.000004255 160.08319999999998 AuxInfo=1/0/N:12,11,7,5,9,6,10,8,4,2,3,1/CRV:3.3,5.3,7.3,8.3,9.1,10.1/rA:24OO1OO1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s7;s3s4s9;s1;s3;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000250170 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:12,11,7,5,9,6,10,8,4,2,3,1/CRV:3.3,5.3,7.3,8.3,9.1,10.1/rA:24OO1OO1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s7;s3s4s9;s1;s3;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26659.inp" -scrdir="/scratch/" chk=000250170-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 000250170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 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 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 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 (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| 0.000131 0.000039 0.096956 0.033571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.863878e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.8530649492 144 336 144 46 46 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 24 24 24 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 0 160.08319999999998 AuxInfo=1/0/N:12,11,7,5,9,6,10,8,4,2,3,1/CRV:3.3,5.3,7.3,8.3,9.1,10.1/rA:24OO1OO1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s7;s3s4s9;s1;s3;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329417 0.000000 8.202068 7.784729 0.000000 7.567190 7.270057 2.337233 0.000000 3.746038 2.904285 4.908044 4.456373 0.000000 2.398411 2.478895 5.941727 5.229199 1.549119 0.000000 4.920434 4.362571 3.643747 2.950441 1.506085 2.529117 0.000000 1.396722 1.252072 7.299899 6.693990 2.543751 1.521194 3.873229 0.000000 5.966903 5.438361 2.363405 2.455062 2.547573 3.655384 1.361747 4.974313 0.000000 7.201155 6.802650 1.404588 1.257045 3.900466 4.861811 2.475882 6.278714 1.480564 0.000000 1.484766 2.738605 9.579286 8.993861 4.964803 3.775054 6.263596 2.439927 7.313937 8.602981 0.000000 9.507937 9.167073 1.480442 2.732471 6.267407 7.230877 4.900035 8.644876 3.731218 2.438159 10.919494 0.000000 4.049928 2.614305 5.529964 4.934599 1.108910 2.163652 2.151287 2.690170 3.229707 4.487738 5.070085 6.846869 0.000000 3.980182 3.051682 4.899506 4.968131 1.104759 2.188637 2.161692 2.840184 2.686628 4.162211 5.082871 6.347909 1.773518 0.000000 2.499782 3.271253 5.803658 5.275115 2.209405 1.103749 2.858960 2.152961 3.707575 4.843309 3.956549 7.069269 3.096746 2.536090 0.000000 2.781966 3.050875 6.191996 5.056319 2.193915 1.108839 2.724919 2.135347 3.988958 4.961292 4.131163 7.350251 2.563788 3.105754 1.768958 0.000000 5.191936 4.776851 4.013427 2.616927 2.236681 2.847664 1.101855 4.227422 2.110278 2.651178 6.553916 5.040729 2.617474 3.134634 3.251271 2.588034 0.000000 6.135561 5.529015 2.476277 3.375048 2.830606 4.006873 2.154639 5.152352 1.095215 2.202063 7.404230 3.955791 3.543554 2.514386 3.960505 4.586038 3.105932 0.000000 2.134235 2.733629 10.022440 9.260168 5.237284 4.120778 6.538523 2.734428 7.697183 8.960593 1.102943 11.343681 5.125648 5.494285 4.538350 4.286000 6.714332 7.877918 0.000000 2.133347 2.716023 9.676588 9.333005 5.091903 4.141155 6.492709 2.732432 7.434016 8.807855 1.102821 11.075061 5.174826 4.984321 4.312302 4.722405 6.942049 7.369709 1.797388 0.000000 2.059543 3.802839 10.186876 9.578397 5.779622 4.456015 6.977891 3.317184 7.993520 9.223808 1.098699 11.488576 6.001641 5.904626 4.424479 4.725102 7.222063 8.095359 1.816740 1.816911 0.000000 9.926401 9.416846 2.131850 2.709200 6.532115 7.575181 5.122478 8.977217 4.084635 2.726795 11.324474 1.103278 6.957336 6.716316 7.557568 7.600617 5.121733 4.448012 11.653301 11.508133 11.949160 0.000000 9.517704 9.428385 2.131768 2.720195 6.544143 7.304578 5.132048 8.777737 4.089615 2.733660 10.969788 1.103338 7.209405 6.717380 7.040454 7.327128 5.134781 4.448032 11.418132 11.210424 11.452042 1.795721 0.000000 10.193680 9.825831 2.057934 3.799607 6.961391 7.972164 5.692980 9.336796 4.420291 3.320223 11.578007 1.099006 7.562293 6.890380 7.756136 8.198347 5.969812 4.395823 12.057442 11.654118 12.144883 1.816681 1.816607 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:12,11,7,5,9,6,10,8,4,2,3,1/CRV:3.3,5.3,7.3,8.3,9.1,10.1/rA:24OO1OO1CCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s7;s3s4s9;s1;s3;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7646531 0.2276890 0.2259522 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= 4656 NPrTT= 23724 LenC2= 3991 LenP2D= 13347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.59D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.902182596409 -611.747136512456 0.155046083953 -612.065691394915 -0.318554882459 -612.062243197541 0.003448197374 -612.137778842504 -0.075535644963 -612.179483539988 -0.041704697484 -612.180012440707 -0.000528900719 -612.180377812905 -0.000365372198 -612.180392633086 -0.000014820181 -612.180476314508 -0.000083681422 -612.180470585766 0.000005728743 -612.180476754798 -0.000006169033 -612.180476997158 -0.000000242360 -612.180477013332 -0.000000016174 -612.180477016669 -0.000000003337 -612.180477017059 -0.000000000390 -612.180477017090 -0.000000000030 -612.180477017092 -0.000000000002 -612.180477017 18 6.093506011247e+02 -2.724697419659e+03 8.573132765678e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033436. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 2.19D+02 8.16D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 9.23D+01 3.18D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 2.41D-01 5.13D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 1.55D-04 1.25D-03. 39 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 7.46D-09 8.58D-06. 4 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 7.26D-13 1.30D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 2.09D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 332 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.958 1.098 78.491 6.918 -3.740 77.174 221.988 4.100 151.761 21.791 -12.968 146.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601.700S 2018-02-10T19:48:47.000+01:00 -18.81468 -18.80460 -18.76887 -18.75448 -10.03633 -10.02479 -9.95605 -9.94786 -9.93013 -9.92690 -9.91917 -9.91733 -1.01526 -1.00176 -0.93769 -0.92414 -0.75547 -0.71517 -0.67471 -0.65181 -0.60530 -0.54154 -0.50898 -0.49228 -0.46346 -0.45434 -0.44259 -0.41962 -0.41811 -0.41622 -0.40403 -0.38795 -0.37945 -0.36685 -0.35901 -0.34781 -0.34741 -0.32971 -0.31472 -0.31039 -0.30250 -0.26497 -0.25365 -0.24529 -0.23403 -0.22596 -0.08561 -0.05258 0.02509 0.03787 0.04835 0.08096 0.09265 0.09849 0.10112 0.12391 0.13607 0.14381 0.15150 0.15726 0.16157 0.16562 0.17441 0.18537 0.18697 0.19282 0.20497 0.21570 0.22200 0.22901 0.23821 0.24708 0.26177 0.26678 0.26956 0.28016 0.28634 0.29377 0.31154 0.31752 0.32706 0.35509 0.36412 0.38477 0.38659 0.39876 0.41751 0.42576 0.43693 0.44769 0.47375 0.48772 0.50365 0.53972 0.56002 0.59192 0.63287 0.65499 0.68434 0.68964 0.71142 0.73485 0.76531 0.79379 0.80524 0.80890 0.81708 0.82962 0.84276 0.84476 0.87457 0.88786 0.94468 0.97690 0.99983 1.02813 1.03699 1.04247 1.04444 1.07819 1.07972 1.10212 1.12921 1.20164 1.23191 1.30958 1.34929 1.40455 1.63056 1.64464 1.69736 1.73005 22.31892 22.39648 22.49359 22.49849 22.50790 22.58611 22.64812 22.71319 41.49145 41.50561 41.52984 41.54981 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.264061 -0.239894 -0.278240 -0.256779 -0.457031 -0.494143 -0.074252 0.252320 -0.355832 0.237040 -0.504716 -0.506034 0.245733 0.229949 0.263239 0.249749 0.256865 0.259900 0.242490 0.243427 0.235876 0.241469 0.240708 0.232217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.264061 -0.239894 -0.278240 -0.256779 0.018652 0.018844 0.182613 0.252320 -0.095932 0.237040 0.217077 0.208359 0.00000 4.46799408e-01 -2.60888644e-01 -6.46663316e-01 1.63957903e+02 1.09766731e+00 7.84912887e+01 6.91806073e+00 -3.74002753e+00 7.71737757e+01 -0.0010 -0.0007 0.0001 2.6182 5.4053 14.7237 25.1438 31.2452 48.2547 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 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 25.1182 31.2362 48.1871 69.3237 92.1306 102.4573 108.5967 140.1152 167.3519 185.0493 228.5499 240.3792 280.2990 307.1224 381.3594 443.0401 461.9469 564.4470 657.0953 675.6297 679.2656 775.7167 833.0951 861.3896 869.2852 948.6047 961.5883 994.5717 1015.9614 1053.6686 1093.3255 1112.9065 1113.6037 1129.4328 1138.8964 1148.7482 1149.7877 1186.8933 1250.9432 1266.5697 1295.6824 1319.7483 1355.8460 1423.1519 1423.5736 1442.0669 1451.5306 1453.7323 1461.9402 1463.2532 1464.3620 1623.0248 1645.5555 1666.8478 2984.1126 2992.8083 3001.8139 3005.5477 3049.3635 3073.5865 3090.3810 3101.4726 3107.7396 3146.7593 3151.2746 3152.9404 5.8811 4.1752 3.2847 3.2242 1.1945 1.0928 2.5391 3.6237 3.2981 3.3670 3.0605 5.4918 3.6937 3.8811 4.1677 3.7812 4.1425 2.8706 4.6202 4.6454 4.1106 1.5128 5.9908 2.8295 3.0848 5.8013 2.5326 1.6883 1.7454 3.9413 2.4582 1.2678 1.2754 1.8089 2.5838 1.4474 1.4386 2.0468 1.2917 1.3066 1.3148 1.5313 1.6467 1.1882 1.1899 1.0793 1.0498 1.0499 1.0921 1.0522 1.0529 9.9444 9.0326 6.3634 1.0624 1.0653 1.0298 1.0297 1.0948 1.0971 1.0917 1.1042 1.1047 1.1045 1.1049 1.0924 0.0022 0.0024 0.0045 0.0091 0.0060 0.0068 0.0176 0.0419 0.0544 0.0679 0.0942 0.1870 0.1710 0.2157 0.3571 0.4373 0.5208 0.5388 1.1754 1.2494 1.1175 0.5364 2.4498 1.2370 1.3734 3.0757 1.3797 0.9839 1.0614 2.5781 1.7313 0.9252 0.9318 1.3595 1.9746 1.1253 1.1205 1.6988 1.1910 1.2350 1.3005 1.5714 1.7835 1.4179 1.4208 1.3224 1.3032 1.3073 1.3752 1.3273 1.3302 15.4340 14.4109 10.4167 5.5742 5.6219 5.4671 5.4801 5.9982 6.1063 6.1432 6.2580 6.2859 6.4436 6.4644 6.3984 2.0065 0.2040 0.4553 1.2345 1.0264 0.3410 1.8831 0.3021 1.6336 14.3911 6.0904 8.6938 26.3124 3.8528 16.5025 5.5664 0.9299 3.6725 11.5064 10.8445 5.6320 4.8549 13.5025 6.0188 9.5328 18.8721 6.3843 45.0007 44.1664 29.4285 137.4505 0.0949 6.4350 53.0016 422.9380 11.5364 6.7370 31.6390 108.4680 62.7617 4.5387 19.5724 53.5938 31.4587 15.2072 18.7215 13.9287 14.9807 17.1100 11.6598 17.3281 180.4958 169.2996 115.9779 3.3947 14.3782 38.6551 31.5414 7.3710 11.5306 11.4170 28.7566 26.8994 19.0575 15.6743 7.1654 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.06 -0.19 0.05 -0.13 0.32 0.04 -0.14 -0.11 -0.02 0.22 0.14 0.01 0.03 -0.04 -0.01 0.00 0.07 0.00 0.09 0.02 0.00 -0.04 0.09 0.02 -0.02 -0.05 0.01 0.04 0.01 -0.05 0.03 -0.19 0.03 -0.11 -0.06 0.03 0.10 -0.10 0.02 -0.06 -0.10 0.00 -0.06 0.11 -0.06 0.07 0.13 -0.02 0.22 0.11 0.04 -0.16 -0.14 0.01 -0.20 -0.16 -0.07 0.16 0.00 -0.10 0.11 -0.40 -0.01 0.08 -0.15 0.05 -0.12 0.16 0.06 -0.28 -0.18 0.08 0.04 0.00 -0.02 -0.04 0.15 -0.08 0.02 0.06 0.03 0.02 0.02 0.00 -0.06 -0.25 0.03 -0.04 -0.12 0.01 -0.05 -0.18 0.02 -0.02 0.02 -0.03 -0.05 -0.12 -0.02 0.00 -0.01 0.08 0.07 0.16 -0.08 0.08 0.19 -0.01 0.03 -0.32 -0.02 -0.15 -0.31 0.13 -0.07 -0.12 -0.05 -0.02 -0.11 0.04 -0.02 -0.15 -0.08 -0.08 -0.15 -0.01 -0.02 0.21 0.12 0.14 0.26 0.13 0.12 0.11 0.01 0.13 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