Gaussian 09 GINC-KIMIK2025 CBGUSER 000184526 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:6,7,10,9,11,5,8,12,13,1,2,3,4/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,13.1/rA:25O1OOO1CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s9;s10;s2s11;s3s4s12;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5256.inp" -scrdir="/scratch/" chk=000184526.chk nprocshared=4 mem=7GB #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 000184526 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 8 12 24 13 25 13 6 7 8 14 15 16 17 18 19 20 9 10 21 11 22 12 23 13 1.2128 1.3645 1.0018 1.3798 0.9957 1.2031 1.5311 1.5279 1.5342 1.1187 1.0981 1.0956 1.0964 1.0944 1.0961 1.1002 1.489 1.3427 1.0882 1.4581 1.1025 1.3498 1.0966 1.4957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 6 7 7 8 5 5 5 15 15 16 5 5 5 18 18 19 1 1 5 8 8 10 9 9 11 10 10 12 2 2 11 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 7 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 9 9 10 21 21 11 22 22 12 23 23 11 13 13 4 12 12 112.4004 113.0727 111.7459 108.1105 109.0794 110.1924 108.6516 109.019 111.4102 112.0208 110.9275 107.6368 107.0571 107.5557 111.627 111.4698 111.0868 107.9703 107.8357 106.629 122.623 122.0721 115.3037 120.9714 116.4902 122.5383 122.7736 120.8733 116.3531 122.766 117.6926 119.5414 119.9032 118.1176 121.9791 120.7567 108.7442 130.4991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 7 7 14 14 1 1 5 5 8 8 21 21 9 9 22 22 10 10 23 23 2 2 11 11 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 13 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 1 9 1 9 10 21 10 21 11 22 11 22 12 23 12 23 2 13 2 13 3 4 3 4 -179.7688 0.2639 0.0078 -179.9877 58.8856 179.525 -60.2753 -62.5436 58.0959 178.2955 179.0373 -60.3232 59.8765 53.641 174.4761 -66.7575 173.8583 -65.3066 53.4598 -66.7611 54.0739 172.8403 97.932 -81.6743 -24.4534 155.9402 -143.6103 36.7833 4.537 -175.3625 -175.8542 4.2463 179.9057 -0.0704 -0.201 179.8229 -179.4909 0.5346 0.4861 -179.4883 0.1109 -179.9231 -179.9151 0.0509 -0.1198 179.8852 179.9136 -0.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4583 LenP2D= 15376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00339 0.00356 0.00826 0.00873 0.01319 0.01890 0.01911 0.01957 0.02010 0.02078 0.02141 0.02744 0.02817 0.03369 0.03919 0.04744 0.05435 0.05547 0.05646 0.05672 0.05736 0.05937 0.13384 0.15453 0.15993 0.16000 0.16000 0.16000 0.16000 0.16016 0.16033 0.16279 0.16637 0.16710 0.17524 0.21971 0.21998 0.22233 0.23523 0.24811 0.24935 0.25010 0.25916 0.28143 0.28773 0.29612 0.30001 0.31615 0.33065 0.33411 0.33693 0.33921 0.34056 0.34062 0.34110 0.34159 0.34314 0.34994 0.37577 0.39415 0.46620 0.47902 0.48548 0.54212 0.55916 0.56622 0.79366 1.03078 RFO step: Lambda=-1.05314812D-06. 1 2 3 0.00217220 0.00000436 0.00000000 0.00000434 0.00000156 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.40032 2.62672 1.87976 2.67846 1.87475 2.36070 2.94619 2.91068 2.90717 2.09892 2.08820 2.08863 2.08785 2.08833 2.08688 2.08533 2.81186 2.60327 2.07697 2.72243 2.07515 2.60769 2.07117 2.80810 1.90820 1.93181 1.94485 1.89553 1.87538 1.95274 1.91375 1.87878 1.92308 1.95869 1.91910 1.88629 1.88877 1.88608 1.92936 1.94289 1.92502 1.89384 1.89927 1.87190 2.12523 2.12383 2.03389 2.12904 2.05334 2.10072 2.15887 2.05709 2.06722 2.15962 2.09338 2.03019 2.12112 2.05221 2.10986 2.14376 1.90150 2.23792 3.13938 -0.00190 -0.00028 3.14151 1.03017 3.13306 -1.05026 -1.12856 0.97432 3.07419 3.12698 -1.05332 1.04654 0.97657 3.08277 -1.12467 3.10249 -1.07450 1.00125 -1.09747 1.00873 3.08448 1.80873 -1.30994 -0.34528 2.81924 -2.44900 0.71551 0.00683 3.13467 3.12552 -0.02983 3.13091 -0.00761 0.00344 -3.13508 -3.13822 0.00417 0.00028 -3.14051 0.00116 -3.14075 -3.14120 0.00007 0.00166 -3.13972 -3.13962 0.00218 0.00027 0.00029 0.00005 0.00021 -0.00004 0.00054 0.00001 -0.00002 0.00017 -0.00003 0.00005 0.00004 0.00006 0.00007 0.00003 0.00004 0.00009 0.00008 0.00005 -0.00007 0.00002 0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00004 0.00006 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00004 0.00002 0.00003 0.00010 -0.00003 -0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00006 -0.00003 0.00018 -0.00002 -0.00016 0.00022 -0.00015 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00051 0.00026 0.00001 0.00026 -0.00002 0.00037 0.00024 0.00004 -0.00011 -0.00004 0.00004 0.00005 0.00005 0.00007 0.00005 0.00001 -0.00022 0.00025 0.00008 -0.00030 -0.00002 0.00020 0.00001 -0.00029 -0.00009 -0.00033 -0.00007 0.00005 -0.00016 0.00014 0.00013 -0.00011 -0.00010 -0.00002 -0.00014 0.00006 0.00014 0.00008 -0.00014 -0.00004 -0.00007 0.00008 0.00012 0.00007 -0.00009 -0.00011 0.00018 0.00004 0.00016 -0.00020 0.00004 -0.00032 0.00028 0.00002 0.00031 -0.00034 0.00014 -0.00007 -0.00008 0.00011 -0.00006 -0.00005 -0.00003 -0.00004 0.00019 -0.00022 -0.00005 -0.00005 -0.00007 -0.00022 -0.00022 -0.00023 -0.00003 -0.00004 -0.00005 0.00051 0.00049 0.00050 0.00063 0.00060 0.00062 0.00066 0.00064 0.00066 0.00125 0.00067 0.00121 0.00062 0.00103 0.00045 -0.00105 -0.00112 -0.00047 -0.00054 0.00000 -0.00002 0.00007 0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00030 -0.00013 0.00029 -0.00014 -0.00011 0.00018 0.00002 0.00022 -0.00004 0.00011 -0.00013 -0.00010 0.00043 0.00001 0.00009 0.00005 0.00010 0.00011 0.00003 0.00011 0.00046 -0.00006 0.00007 0.00015 0.00005 -0.00011 -0.00004 0.00041 0.00028 0.00039 -0.00003 0.00064 0.00017 -0.00010 -0.00013 -0.00056 0.00011 0.00012 0.00004 -0.00014 -0.00006 -0.00008 -0.00022 -0.00016 0.00031 0.00017 -0.00012 0.00002 0.00045 -0.00002 -0.00042 -0.00005 -0.00011 0.00014 -0.00015 0.00026 -0.00011 -0.00010 -0.00011 0.00021 0.00032 0.00011 -0.00042 0.00050 -0.00023 -0.00027 -0.00005 -0.00010 0.00004 -0.00001 0.00100 0.00098 0.00098 0.00069 0.00068 0.00068 0.00093 0.00091 0.00091 0.00351 0.00346 0.00359 0.00424 0.00420 0.00433 0.00340 0.00336 0.00349 0.00133 0.00096 0.00099 0.00061 0.00157 0.00119 0.00125 0.00054 0.00163 0.00093 -0.00062 -0.00073 0.00010 -0.00001 0.00011 0.00010 0.00021 0.00021 -0.00010 -0.00006 -0.00010 -0.00005 0.00010 0.00004 0.00005 0.00000 0.00040 0.00044 0.00003 0.00048 -0.00006 0.00048 0.00011 -0.00006 0.00032 -0.00003 0.00013 0.00010 0.00015 0.00018 0.00007 0.00012 0.00024 0.00019 0.00015 -0.00015 0.00004 0.00009 -0.00003 0.00012 0.00019 0.00006 -0.00010 0.00070 0.00001 0.00004 0.00000 -0.00067 0.00001 0.00010 -0.00010 -0.00008 0.00007 0.00000 -0.00036 -0.00020 0.00024 0.00024 0.00000 0.00009 0.00037 -0.00012 -0.00023 -0.00001 0.00005 -0.00006 -0.00011 -0.00006 0.00018 -0.00008 0.00021 -0.00013 0.00046 0.00004 -0.00050 0.00061 -0.00028 -0.00032 -0.00009 -0.00014 0.00023 -0.00023 0.00095 0.00093 0.00092 0.00048 0.00046 0.00045 0.00090 0.00088 0.00087 0.00402 0.00395 0.00410 0.00487 0.00481 0.00495 0.00407 0.00400 0.00415 0.00258 0.00163 0.00219 0.00124 0.00260 0.00164 0.00020 -0.00057 0.00116 0.00039 -0.00063 -0.00075 0.00017 0.00004 0.00007 0.00006 0.00019 0.00018 -0.00012 -0.00006 -0.00011 -0.00006 0.00040 -0.00009 0.00035 -0.00014 2.40073 2.62717 1.87978 2.67894 1.87469 2.36118 2.94631 2.91062 2.90749 2.09889 2.08833 2.08873 2.08800 2.08851 2.08695 2.08545 2.81209 2.60347 2.07712 2.72228 2.07519 2.60779 2.07114 2.80822 1.90839 1.93187 1.94475 1.89623 1.87539 1.95278 1.91376 1.87811 1.92309 1.95880 1.91899 1.88621 1.88884 1.88607 1.92900 1.94270 1.92526 1.89409 1.89927 1.87199 2.12560 2.12371 2.03366 2.12904 2.05340 2.10066 2.15876 2.05703 2.06740 2.15954 2.09358 2.03006 2.12157 2.05226 2.10936 2.14437 1.90122 2.23760 3.13930 -0.00204 -0.00005 3.14128 1.03112 3.13398 -1.04935 -1.12808 0.97478 3.07464 3.12788 -1.05245 1.04741 0.98058 3.08672 -1.12057 3.10736 -1.06969 1.00620 -1.09340 1.01273 3.08863 1.81131 -1.30831 -0.34309 2.82047 -2.44640 0.71716 0.00703 3.13409 3.12668 -0.02944 3.13029 -0.00836 0.00361 -3.13504 -3.13816 0.00423 0.00047 -3.14033 0.00104 -3.14082 -3.14131 0.00001 0.00206 -3.13981 -3.13928 0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000543 0.000083 0.008429 0.002172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.047642e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 8 12 24 13 25 13 6 7 8 14 15 16 17 18 19 20 9 10 21 11 22 12 23 13 1.2702 1.39 0.9947 1.4174 0.9921 1.2492 1.5591 1.5403 1.5384 1.1107 1.105 1.1053 1.1048 1.1051 1.1043 1.1035 1.488 1.3776 1.0991 1.4406 1.0981 1.3799 1.096 1.486 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 13 6 6 6 7 7 8 5 5 5 15 15 16 5 5 5 18 18 19 1 1 5 8 8 10 9 9 11 10 10 12 2 2 11 3 3 4 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 24 25 7 8 14 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 9 9 10 21 21 11 22 22 12 23 23 11 13 13 4 12 12 109.3321 110.6845 111.4319 108.606 107.4516 111.8839 109.65 107.6461 110.1846 112.2249 109.9561 108.0766 108.2185 108.0643 110.5445 111.3196 110.2955 108.5092 108.8203 107.2518 121.7666 121.6864 116.5336 121.9851 117.6479 120.3623 123.6941 117.8625 118.4431 123.7372 119.9416 116.3212 121.5309 117.5832 120.8859 122.8286 108.948 128.2234 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 24 24 25 25 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 7 7 14 14 1 1 5 5 8 8 21 21 9 9 22 22 10 10 23 23 2 2 11 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 11 13 4 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 9 1 9 1 9 10 21 10 21 11 22 11 22 12 23 12 23 2 13 2 13 3 4 3 179.8734 -0.1087 -0.0159 179.9954 59.0245 179.5108 -60.1756 -64.6618 55.8245 176.138 179.1627 -60.351 59.9626 55.9532 176.6295 -64.4389 177.7594 -61.5643 57.3673 -62.8802 57.7961 176.7277 103.6326 -75.054 -19.7831 161.5303 -140.3174 40.996 0.3915 179.6031 179.0793 -1.7091 179.388 -0.436 0.1973 -179.6267 -179.8068 0.239 0.0162 -179.9379 0.0666 -179.9518 -179.9778 0.0038 0.0951 -179.8927 -179.8871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:6,7,10,9,11,5,8,12,13,1,2,3,4/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,13.1/rA:25O1OOO1CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s9;s10;s2s11;s3s4s12;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995974 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-0.41959 -0.17350 -0.28843 0.03678 0.20970 -0.01981 0.07004 -0.06655 -0.20350 -0.47441 -0.17597 0.14645 -0.05682 0.09578 -0.10381 -0.16099 -0.08231 0.03516 -0.00221 -0.13763 -0.37577 -0.07480 0.08344 0.00311 0.00253 0.14113 -0.03971 -0.04868 0.00167 -0.80926 -0.76900 -0.29259 0.26646 -0.20288 -0.08372 -1.53396 0.35174 -0.21867 0.19654 0.25915 0.26298 0.00522 -0.54143 0.81037 -0.35701 -0.40247 0.20467 0.35258 -0.28726 -0.08987 0.10594 -0.07383 -0.04158 -0.02724 -0.17653 -0.01832 0.08458 -0.07888 -0.13592 -0.04424 0.01309 -0.33570 -0.01133 -0.03264 0.05561 -0.04174 -0.01725 0.00423 0.00032 0.03862 -0.00628 -0.01109 -0.01405 -0.00539 0.00037 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S 1.13244 0.85923 0.97431 0.83663 1.34365 1.09219 0.97059 0.44385 0.18880 0.33913 1.13224 0.85953 0.94431 0.89024 1.15230 1.02990 1.29447 0.35273 0.25508 0.50770 1.13225 0.85954 0.94124 0.88117 1.00215 1.20287 1.27475 0.23523 0.42863 0.52882 1.13246 0.85921 0.97586 0.83143 1.28963 1.09265 1.02730 0.41888 0.20070 0.35605 1.17429 0.81409 0.72560 0.57284 0.87367 0.88977 0.87369 0.06272 0.09891 0.08198 1.17423 0.81432 0.72718 0.68182 0.92352 0.92030 0.87660 0.22858 0.22344 0.13906 1.17421 0.81432 0.72495 0.69068 0.88537 0.91512 0.92349 0.17745 0.18168 0.23206 1.17457 0.81379 0.79081 0.33854 0.94286 0.87105 0.67860 0.04854 0.01444 0.15959 1.17438 0.81394 0.75842 0.52410 0.92720 0.93373 0.76297 0.02787 0.13168 0.26256 1.17443 0.81398 0.76358 0.51457 0.92306 0.97066 0.70767 -0.01833 0.09180 0.18910 1.17433 0.81404 0.75366 0.52121 0.91268 0.94880 0.77424 0.00784 0.13324 0.24717 1.17439 0.81396 0.77267 0.33573 0.95119 0.77010 0.83801 0.04601 -0.04299 0.20823 1.17452 0.81390 0.80352 0.19309 0.87670 0.85731 0.75667 0.14155 0.09438 0.16740 0.51127 0.27799 0.51159 0.25490 0.51603 0.25680 0.51349 0.26002 0.51517 0.27299 0.51412 0.26312 0.50863 0.25082 0.51893 0.24565 0.50420 0.19679 0.50876 0.22714 0.46090 0.13438 0.46298 0.13352 2.8139 1.3739 -0.0945 3.1329 -54.4751 -83.1011 -77.5173 -16.0056 1.4400 0.3346 17.2227 -11.4033 -5.8194 -16.0056 1.4400 0.3346 172.4818 -13.5950 -1.3526 8.3252 -20.2571 5.1196 11.1449 -4.0581 -0.2793 -0.0078 -4046.1878 -504.3577 -185.5274 -188.6375 -2.8225 -70.3402 -22.3891 -19.1642 -21.2654 -1015.2346 -879.8598 -114.0746 -4.4393 -0.0694 13.4517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:6,7,10,9,11,5,8,12,13,1,2,3,4/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,13.1/rA:25O1OOO1CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s9;s10;s2s11;s3s4s12;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.115762 0.000000 7.495359 2.592114 0.000000 7.300747 3.650192 2.342935 0.000000 2.457150 6.700287 8.676853 7.808994 0.000000 3.378789 7.230660 9.066210 8.066795 1.559059 0.000000 2.835383 7.712975 9.872593 9.183476 1.540266 2.560855 0.000000 1.270196 5.231082 7.351088 6.765480 1.538408 2.515526 2.550591 0.000000 2.411015 4.284565 6.109007 5.316054 2.574092 3.199031 3.890682 1.487971 0.000000 2.886215 2.906991 4.847476 4.414682 3.861902 4.442174 5.037084 2.506669 1.377592 0.000000 4.326845 2.417127 3.663537 2.974200 5.057179 5.489945 6.343942 3.853057 2.484997 1.440649 0.000000 5.221240 1.390002 2.363241 2.462891 6.316110 6.758760 7.517487 4.993815 3.753609 2.487547 1.379932 0.000000 6.664660 2.460297 1.417379 1.249227 7.547458 7.899320 8.828539 6.328347 4.977771 3.844151 2.493505 1.485981 0.000000 3.242968 6.909959 8.675301 7.585192 1.110703 2.168634 2.180977 2.153209 2.686298 4.030480 5.031940 6.353985 7.463969 0.000000 3.285537 7.312737 9.287519 8.505847 2.200145 1.105027 2.804720 2.796039 3.659537 4.716692 5.850892 7.009723 8.220412 3.092674 0.000000 3.767957 6.786911 8.400067 7.253093 2.226161 1.105254 3.533758 2.754539 2.893296 4.059080 4.886211 6.166093 7.185175 2.536540 1.789022 0.000000 4.340386 8.286920 10.045434 8.903356 2.197075 1.104844 2.810311 3.480794 4.157998 5.458138 6.443008 7.749955 8.830947 2.499808 1.790296 1.788735 0.000000 3.918064 8.725840 10.804520 9.962186 2.188228 2.781035 1.105098 3.509763 4.731567 5.970397 7.210891 8.443485 9.700561 2.544685 3.106922 3.810252 2.576350 0.000000 2.946666 7.677568 9.861012 9.264852 2.197455 3.528829 1.104332 2.832620 4.109645 5.137065 6.436689 7.546829 8.866465 2.523092 3.835513 4.393405 3.810076 1.793219 0.000000 2.645379 7.733887 10.031403 9.544243 2.183867 2.845128 1.103510 2.783492 4.247161 5.237555 6.623135 7.700450 9.079705 3.098576 2.641536 3.852302 3.220626 1.796048 1.777670 0.000000 3.365099 4.929165 6.381703 5.182926 2.715489 3.121860 4.187698 2.222573 1.099087 2.153229 2.743799 4.119956 5.107771 2.463192 3.835871 2.590022 3.905344 4.832192 4.477521 4.733066 0.000000 2.553431 2.588955 4.949838 5.020625 4.212806 4.878608 5.141079 2.694777 2.125469 1.098123 2.188224 2.736122 4.215589 4.580571 4.949510 4.669870 5.943456 6.168810 5.165919 5.149914 3.109306 0.000000 4.965265 3.379250 4.015429 2.626426 5.190940 5.503396 6.592309 4.241935 2.758927 2.202932 1.096017 2.108718 2.644970 4.978408 6.016869 4.765629 6.344167 7.342699 6.737846 7.003530 2.561559 3.157857 0.000000 6.078376 0.994724 2.007818 3.685788 7.694173 8.202862 8.701072 6.225340 5.261511 3.885653 3.229664 1.958833 2.436927 7.887725 8.268956 7.726505 9.258600 9.718239 8.645305 8.706539 5.856848 3.572413 4.066887 0.000000 8.435903 3.584141 0.992076 2.448064 9.505920 9.852483 10.744704 8.229278 6.931839 5.723341 4.452211 3.241842 1.996632 9.445553 10.111605 9.130266 10.800563 11.648948 10.740163 10.941269 7.103841 5.902062 4.626282 2.960930 0.000000 2.2817269 0.2423460 0.2255355 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4564 LenP2D= 15294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.95D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.857434899196 -649.884689844336 -0.027254945140 -649.280558518971 0.604131325365 -650.059100430410 -0.778541911439 -650.048856557558 0.010243872852 -650.149519498855 -0.100662941297 -650.197057602796 -0.047538103941 -650.217376032327 -0.020318429531 -650.219497923762 -0.002121891435 -650.219809373222 -0.000311449460 -650.219827360276 -0.000017987054 -650.219829461290 -0.000002101014 -650.219893267329 -0.000063806039 -650.219891804706 0.000001462623 -650.219893526004 -0.000001721299 -650.219893543496 -0.000000017491 -650.219893555378 -0.000000011883 -650.219893560204 -0.000000004826 -650.219893560273 -0.000000000069 -650.219893560312 -0.000000000039 -650.219893560 20 6.479050799028e+02 -2.999492762302e+03 9.625093736514e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10709206e+00 5.40524382e-01 -3.71960745e-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 25 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005592969 -0.078316387 0.012048751 0.009105729 -0.027146882 0.002240825 0.021224736 -0.027726260 0.002519402 0.003670695 0.075686736 -0.005649826 -0.001337636 -0.000493047 -0.010942128 -0.002300729 0.005142511 0.006602750 -0.004182203 -0.004859126 -0.000067216 0.006389615 0.072649781 -0.014310214 -0.026410128 0.007059090 0.001225838 0.038950379 -0.009815436 0.001959845 -0.030955202 0.013850840 -0.001962842 0.021754989 0.007175035 -0.000062728 -0.019045655 -0.051153434 0.003571551 0.000831346 -0.003131732 0.005253365 -0.000183785 -0.004733827 0.002165066 0.005032892 0.003835043 0.002916694 -0.004403991 0.003841543 -0.001661669 -0.005434758 0.005067035 -0.000363189 0.001489750 -0.001710568 -0.005470148 0.000786732 -0.001572635 0.002528491 0.002515688 0.006753280 -0.001397621 -0.003952451 0.003384396 -0.000424853 0.003835628 -0.000978103 0.000109845 -0.006383938 0.006807475 -0.000678932 -0.005404734 0.000384674 -0.000151056 0.078316387 0.019112791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.233432645866 -650.233495857774 -0.000063211908 -650.233495272503 0.000000585271 -650.233496049748 -0.000000777246 -650.233611195853 -0.000115146105 -650.233611108944 0.000000086909 -650.233611207554 -0.000000098610 -650.233611292279 -0.000000084726 -650.233611305731 -0.000000013451 -650.233611306685 -0.000000000955 -650.233611306720 -0.000000000035 -650.233611306754 -0.000000000034 -650.233611307 12 6.471936698738e+02 -2.980936228420e+03 9.536413994498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841155 -18.814967 -18.792679 -18.746705 -10.064814 -10.002109 -9.979939 -9.934132 -9.930024 -9.920094 -9.912155 -9.893241 -9.877974 -1.043904 -0.995974 -0.963647 -0.939032 -0.760593 -0.728219 -0.706731 -0.650636 -0.615714 -0.595659 -0.552479 -0.538154 -0.496852 -0.475068 -0.445910 -0.441656 -0.429878 -0.413707 -0.407158 -0.386284 -0.378213 -0.374096 -0.359310 -0.354490 -0.349485 -0.338777 -0.327616 -0.324613 -0.311940 -0.306011 -0.298148 -0.291508 -0.279776 -0.259650 -0.211505 -0.195791 -0.131936 -0.065700 0.003005 0.004823 0.040853 0.058165 0.085255 0.105000 0.111225 0.112948 0.117026 0.126166 0.136242 0.146455 0.157501 0.165787 0.170270 0.179864 0.193626 0.199946 0.211345 0.216232 0.223756 0.237819 0.243735 0.258622 0.272014 0.272838 0.284446 0.295119 0.303989 0.311626 0.318194 0.328008 0.338580 0.345211 0.348336 0.358662 0.374076 0.384596 0.397791 0.406287 0.419374 0.429988 0.436383 0.456551 0.462294 0.487020 0.502372 0.508363 0.525256 0.543945 0.569688 0.580624 0.603398 0.607591 0.627118 0.645969 0.683122 0.728132 0.751371 0.763475 0.767981 0.790234 0.794761 0.815025 0.844173 0.855930 0.863229 0.890414 0.932843 0.971995 0.991207 0.998021 1.010112 1.019523 1.048975 1.069046 1.085685 1.100292 1.118327 1.138811 1.154856 1.237548 1.297063 1.336308 1.356665 1.398149 1.547043 1.626230 1.675615 1.717996 22.276583 22.424224 22.481963 22.531505 22.580204 22.630982 22.668209 22.690597 22.743522 41.422613 41.478972 41.511981 41.547853 29.116629 29.116650 29.117147 29.117270 15.956695 15.955868 15.956244 15.954098 15.954687 15.953968 15.957918 15.957284 15.956957 2.475299 2.622241 2.855284 2.614420 1.677293 1.507427 1.679890 1.730479 1.366870 1.679796 1.717501 1.575308 1.616038 1.396181 2.142453 1.620546 1.509072 1.327932 1.413248 1.326176 1.672803 2.048406 1.540838 1.731625 2.107866 1.095404 1.523294 1.404945 1.419833 2.361287 1.324591 1.214897 1.639456 2.504447 1.774691 2.307581 1.884944 1.980447 1.653228 2.033290 1.740609 1.790203 1.097783 1.171118 1.595207 1.824327 1.403182 2.202249 1.264374 1.793717 1.055468 1.238457 1.422648 1.097157 1.144259 1.747979 1.280292 1.403043 1.410856 1.423834 1.250106 1.866715 1.392832 1.311304 1.383491 1.664740 1.538219 1.367774 1.587964 2.047286 1.307937 1.522430 1.404444 1.798616 1.513285 2.116746 2.277958 1.740623 2.151156 2.611905 2.053175 1.861245 1.903527 2.454640 1.926384 2.823312 2.791971 2.324964 2.738932 2.470149 2.596782 2.617974 2.236986 2.151515 2.702371 2.525973 2.502673 2.635511 2.690350 2.435484 2.607347 2.875173 2.827458 2.920949 2.924048 2.843333 2.977769 3.083763 2.904955 3.041472 3.010152 2.926129 2.720142 2.662267 2.745589 2.614560 2.607231 2.581540 2.630254 2.711093 2.795046 2.766569 2.829853 2.877473 4.742661 5.048123 5.143328 5.144422 57.409987 57.410539 57.400412 57.396873 57.400856 57.396250 57.379906 57.397044 57.392083 105.854416 105.847255 105.842012 105.844712 6.471936698738D+02 PT899.700S 2017-10-13T22:02:17.000+02:00 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 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.180829 -0.418489 -0.486656 -0.184166 -0.167572 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0.54394 0.56969 0.58062 0.60340 0.60759 0.62712 0.64597 0.68312 0.72813 0.75137 0.76348 0.76798 0.79023 0.79476 0.81502 0.84417 0.85593 0.86323 0.89041 0.93284 0.97200 0.99121 0.99802 1.01011 1.01952 1.04897 1.06905 1.08568 1.10029 1.11833 1.13881 1.15486 1.23755 1.29706 1.33631 1.35667 1.39815 1.54704 1.62623 1.67561 1.71800 22.27658 22.42422 22.48196 22.53150 22.58020 22.63098 22.66821 22.69060 22.74352 41.42261 41.47897 41.51198 41.54785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84115 -18.81497 -18.79268 -18.74670 -10.06481 -10.00211 -9.97994 -9.93413 -9.93002 -9.92009 -9.91216 -9.89324 -9.87797 -1.04390 -0.99597 -0.96365 -0.93903 -0.76059 -0.72822 -0.70673 -0.65064 -0.61571 -0.59566 -0.55248 -0.53815 -0.49685 -0.47507 -0.44591 -0.44166 -0.42988 -0.41371 -0.40716 -0.38628 -0.37821 -0.37410 -0.35931 -0.35449 -0.34948 -0.33878 -0.32762 -0.32461 -0.31194 -0.30601 -0.29815 -0.29151 -0.27978 -0.25965 -0.21151 -0.19579 -0.13194 -0.06570 0.00301 0.00482 0.04085 0.05816 0.08526 0.10500 0.11123 0.11295 0.11703 0.12617 0.13624 0.14646 0.15750 0.16579 0.17027 0.17986 0.19363 0.19995 0.21135 0.21623 0.22376 0.23782 0.24373 0.25862 0.27201 0.27284 0.28445 0.29512 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|25 H 1S|2S 1.13255 0.85915 0.97725 0.86592 1.34486 1.05706 0.95922 0.45949 0.21284 0.35514 1.13229 0.85947 0.94857 0.89704 1.14013 1.02879 1.29047 0.33464 0.27376 0.50782 1.13231 0.85948 0.94446 0.89449 0.99888 1.18081 1.27633 0.24348 0.43088 0.53171 1.13256 0.85913 0.97989 0.85481 1.29251 1.04979 1.02617 0.43974 0.20903 0.36936 1.17433 0.81409 0.72509 0.58467 0.86613 0.88730 0.86878 0.06134 0.10074 0.08652 1.17427 0.81434 0.72613 0.69265 0.92031 0.91309 0.86412 0.22550 0.22104 0.13946 1.17424 0.81434 0.72455 0.69726 0.87362 0.91103 0.92347 0.16874 0.17542 0.23516 1.17466 0.81382 0.79051 0.36439 0.93383 0.85593 0.66391 0.04232 0.00058 0.17833 1.17443 0.81397 0.75876 0.53755 0.91594 0.92739 0.75314 0.02438 0.13109 0.26517 1.17444 0.81400 0.76443 0.52017 0.91763 0.97163 0.70302 -0.01500 0.08931 0.19072 1.17435 0.81405 0.75584 0.52308 0.90824 0.95035 0.76500 0.00385 0.12495 0.24469 1.17444 0.81398 0.77317 0.35435 0.94462 0.76070 0.82869 0.03722 -0.03233 0.21392 1.17461 0.81392 0.80189 0.23528 0.85533 0.84816 0.74518 0.13373 0.08327 0.18044 0.51363 0.27539 0.50897 0.26099 0.51215 0.26253 0.51013 0.26764 0.51088 0.28441 0.51016 0.26667 0.50742 0.25717 0.51404 0.25757 0.50553 0.19575 0.50812 0.22344 0.46644 0.13022 0.46615 0.12920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.223463 -0.412975 -0.492836 -0.212995 -0.168977 -0.690904 -0.697830 0.181729 -0.301802 -0.130361 -0.264404 0.131244 0.128193 0.210982 0.230038 0.225313 0.222224 0.204708 0.223167 0.235409 0.228392 0.298719 0.268441 0.403340 0.404648 0.00000 1.05878700e+00 7.16704669e-01 5.55745268e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6912 1.8217 0.1413 3.2528 -54.3977 -84.5653 -77.8122 -15.7467 1.3037 -0.4326 17.8607 -12.3069 -5.5538 -15.7467 1.3037 -0.4326 171.5951 -8.7817 1.4675 6.9683 -12.2870 9.2550 10.4263 -3.3425 1.4610 1.5658 -4110.5843 -535.0513 -187.3746 -170.9730 -13.7044 -74.6516 -30.1806 -45.3450 -26.2636 -1038.3657 -895.2794 -117.7423 -11.5648 -13.0990 13.5614 0 -650.2336113 9.507E-9 1.029E-4 13.2789861,-9.1498908,-4.1290954,-11.7072866,0.969295,-0.3216035 C01 [X(C9H12O4)] 1.058787 0.7167047 0.0555745 @ 0.000042903 -0.000273435 0.000004550 0.000074077 -0.000235286 0.000022008 0.000099426 -0.000220227 0.000004061 -0.000047433 0.000553910 -0.000065877 -0.000174797 0.000188350 -0.000023693 -0.000018979 -0.000023994 -0.000034214 0.000034125 -0.000075614 0.000007021 0.000007436 0.000066732 -0.000030904 0.000008582 0.000066257 0.000024407 0.000187284 -0.000050311 -0.000025017 -0.000083044 0.000165384 -0.000021312 -0.000127379 0.000091762 -0.000035691 -0.000054296 -0.000242272 0.000061276 0.000050178 -0.000042643 0.000018005 0.000012168 -0.000035038 0.000039285 0.000028625 0.000022980 0.000022431 -0.000041841 0.000035650 -0.000015513 -0.000032921 0.000065382 0.000003967 0.000040073 -0.000002976 -0.000021340 -0.000017014 -0.000010494 0.000047795 -0.000007231 0.000049937 -0.000009278 -0.000029319 -0.000018805 0.000018416 0.000039593 -0.000016664 0.000004952 0.000043310 -0.000045162 0.000008658 -0.000033526 -0.000013424 -0.000003992 172.09389999999996 AuxInfo=1/0/N:6,7,10,9,11,5,8,12,13,1,2,3,4/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,13.1/rA:25O1OOO1CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s9;s10;s2s11;s3s4s12;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000184526 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:6,7,10,9,11,5,8,12,13,1,2,3,4/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,13.1/rA:25O1OOO1CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s9;s10;s2s11;s3s4s12;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21997.inp" -scrdir="/scratch/" chk=000184526-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 000184526 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000548 0.000112 0.106921 0.034082 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.440733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.8675651564 154 360 154 49 49 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:6,7,10,9,11,5,8,12,13,1,2,3,4/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,13.1/rA:25O1OOO1CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s9;s10;s2s11;s3s4s12;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.115763 0.000000 7.495358 2.592114 0.000000 7.300747 3.650191 2.342935 0.000000 2.457150 6.700287 8.676853 7.808994 0.000000 3.378789 7.230661 9.066209 8.066795 1.559059 0.000000 2.835382 7.712975 9.872592 9.183476 1.540266 2.560856 0.000000 1.270196 5.231083 7.351088 6.765480 1.538408 2.515526 2.550591 0.000000 2.411014 4.284565 6.109007 5.316053 2.574092 3.199030 3.890682 1.487971 0.000000 2.886215 2.906991 4.847475 4.414682 3.861903 4.442174 5.037085 2.506669 1.377592 0.000000 4.326845 2.417128 3.663537 2.974199 5.057179 5.489945 6.343942 3.853057 2.484997 1.440649 0.000000 5.221240 1.390002 2.363241 2.462892 6.316110 6.758759 7.517487 4.993815 3.753609 2.487546 1.379932 0.000000 6.664660 2.460298 1.417379 1.249226 7.547457 7.899320 8.828538 6.328347 4.977771 3.844151 2.493505 1.485981 0.000000 3.242967 6.909959 8.675300 7.585192 1.110704 2.168635 2.180978 2.153210 2.686297 4.030480 5.031940 6.353984 7.463968 0.000000 3.285537 7.312737 9.287518 8.505847 2.200145 1.105027 2.804720 2.796039 3.659537 4.716692 5.850892 7.009723 8.220412 3.092674 0.000000 3.767957 6.786911 8.400066 7.253092 2.226161 1.105253 3.533758 2.754539 2.893295 4.059080 4.886210 6.166092 7.185175 2.536539 1.789023 0.000000 4.340387 8.286921 10.045434 8.903357 2.197075 1.104845 2.810312 3.480794 4.157999 5.458139 6.443008 7.749956 8.830947 2.499809 1.790297 1.788736 0.000000 3.918064 8.725840 10.804520 9.962186 2.188228 2.781036 1.105099 3.509763 4.731567 5.970397 7.210891 8.443485 9.700561 2.544685 3.106922 3.810252 2.576350 0.000000 2.946665 7.677568 9.861012 9.264852 2.197455 3.528830 1.104331 2.832620 4.109645 5.137066 6.436689 7.546829 8.866465 2.523092 3.835512 4.393405 3.810076 1.793219 0.000000 2.645378 7.733887 10.031403 9.544243 2.183867 2.845128 1.103509 2.783492 4.247161 5.237555 6.623135 7.700449 9.079705 3.098577 2.641535 3.852302 3.220627 1.796049 1.777670 0.000000 3.365099 4.929165 6.381703 5.182926 2.715490 3.121860 4.187699 2.222573 1.099086 2.153229 2.743798 4.119956 5.107770 2.463192 3.835871 2.590022 3.905345 4.832192 4.477521 4.733067 0.000000 2.553431 2.588955 4.949838 5.020625 4.212806 4.878608 5.141079 2.694777 2.125470 1.098123 2.188225 2.736121 4.215589 4.580570 4.949510 4.669869 5.943456 6.168810 5.165919 5.149914 3.109306 0.000000 4.965265 3.379250 4.015428 2.626425 5.190941 5.503396 6.592310 4.241935 2.758927 2.202932 1.096016 2.108718 2.644970 4.978408 6.016869 4.765629 6.344168 7.342700 6.737847 7.003530 2.561558 3.157857 0.000000 6.078376 0.994724 2.007818 3.685787 7.694173 8.202862 8.701072 6.225340 5.261511 3.885653 3.229664 1.958833 2.436927 7.887725 8.268956 7.726504 9.258600 9.718239 8.645305 8.706538 5.856848 3.572413 4.066887 0.000000 8.435903 3.584141 0.992076 2.448064 9.505920 9.852482 10.744704 8.229278 6.931839 5.723340 4.452211 3.241842 1.996632 9.445552 10.111605 9.130265 10.800563 11.648948 10.740163 10.941269 7.103841 5.902062 4.626281 2.960930 0.000000 C9H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:6,7,10,9,11,5,8,12,13,1,2,3,4/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.1,13.1/rA:25O1OOO1CCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s9;s10;s2s11;s3s4s12;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2817269 0.2423461 0.2255355 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= 5253 NPrTT= 26874 LenC2= 4564 LenP2D= 15294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.95D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.871582737114 -649.883994500093 -0.012411762978 -649.309115956161 0.574878543932 -650.037721654444 -0.728605698283 -650.076549900974 -0.038828246530 -650.138986809750 -0.062436908775 -650.207137122688 -0.068150312938 -650.230071964316 -0.022934841629 -650.233095028318 -0.003023064002 -650.233426564522 -0.000331536204 -650.233469361111 -0.000042796589 -650.233475494065 -0.000006132954 -650.233477154936 -0.000001660872 -650.233602622170 -0.000125467234 -650.233602511547 0.000000110623 -650.233602709448 -0.000000197902 -650.233602750091 -0.000000040642 -650.233602763527 -0.000000013436 -650.233602765335 -0.000000001808 -650.233602765396 -0.000000000061 -650.233602765422 -0.000000000026 -650.233602765418 0.000000000004 -650.233602765 22 6.471937413312e+02 -2.980936488685e+03 9.536415794321e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097420. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.39D+03 3.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 5.12D+02 6.38D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 1.69D+00 1.68D-01. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.16D-03 3.65D-03. 48 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 1.52D-07 4.81D-05. 6 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.11D-11 4.07D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 1.18D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.409 -3.510 106.511 3.646 -5.434 64.763 563.239 -14.986 227.157 14.491 -25.240 99.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.900S 2017-10-13T22:05:34.000+02:00 -18.84116 -18.81496 -18.79268 -18.74670 -10.06481 -10.00210 -9.97993 -9.93413 -9.93002 -9.92009 -9.91216 -9.89324 -9.87797 -1.04390 -0.99597 -0.96365 -0.93903 -0.76059 -0.72822 -0.70673 -0.65063 -0.61571 -0.59566 -0.55248 -0.53815 -0.49685 -0.47507 -0.44591 -0.44166 -0.42988 -0.41370 -0.40716 -0.38628 -0.37821 -0.37409 -0.35931 -0.35449 -0.34948 -0.33878 -0.32761 -0.32461 -0.31194 -0.30601 -0.29815 -0.29151 -0.27977 -0.25965 -0.21150 -0.19579 -0.13193 -0.06570 0.00301 0.00483 0.04086 0.05817 0.08526 0.10500 0.11123 0.11295 0.11703 0.12617 0.13624 0.14646 0.15751 0.16580 0.17027 0.17987 0.19363 0.19996 0.21134 0.21624 0.22376 0.23784 0.24375 0.25863 0.27201 0.27285 0.28446 0.29513 0.30400 0.31166 0.31820 0.32802 0.33859 0.34524 0.34835 0.35867 0.37412 0.38460 0.39781 0.40631 0.41938 0.42999 0.43639 0.45656 0.46229 0.48702 0.50238 0.50836 0.52527 0.54395 0.56969 0.58063 0.60340 0.60760 0.62713 0.64597 0.68313 0.72814 0.75138 0.76348 0.76797 0.79023 0.79476 0.81502 0.84417 0.85593 0.86322 0.89042 0.93284 0.97200 0.99120 0.99803 1.01012 1.01953 1.04898 1.06905 1.08571 1.10029 1.11833 1.13881 1.15486 1.23755 1.29705 1.33631 1.35669 1.39816 1.54705 1.62623 1.67562 1.71800 22.27659 22.42423 22.48197 22.53151 22.58021 22.63098 22.66821 22.69060 22.74353 41.42261 41.47897 41.51198 41.54786 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.223489 -0.412992 -0.492844 -0.213007 -0.168871 -0.690941 -0.697859 0.181728 -0.301808 -0.130294 -0.264471 0.131265 0.128236 0.210955 0.230037 0.225311 0.222222 0.204711 0.223175 0.235417 0.228390 0.298686 0.268448 0.403344 0.404647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.223489 -0.009648 -0.088197 -0.213007 0.042084 -0.013370 -0.034556 0.181728 -0.073417 0.168392 0.003977 0.131265 0.128236 0.00000 1.05618807e+00 7.20606717e-01 -5.46878697e-02 2.60409331e+02 -3.50969206e+00 1.06510647e+02 3.64612443e+00 -5.43428414e+00 6.47626064e+01 -16.7937 -0.0011 -0.0008 -0.0006 1.6002 3.6543 30.4634 34.8896 57.6158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2271 34.6847 57.6074 66.3246 101.4936 151.0640 168.6768 184.0972 194.9414 229.2222 267.1978 279.4545 292.9868 315.1087 358.7739 404.2092 468.3221 468.3586 526.5509 528.3827 580.4949 611.3944 629.4766 701.6222 723.3232 797.4529 842.7399 863.8099 908.6233 914.2696 923.2674 960.6552 984.5928 1020.9961 1053.8888 1082.0236 1100.2646 1124.1650 1176.8820 1205.5340 1215.7484 1270.0880 1273.5274 1285.2556 1309.5775 1341.3009 1375.2238 1379.4474 1397.5720 1462.4921 1466.2455 1478.3036 1486.0894 1548.2864 1615.7426 1639.7996 1665.5296 2965.8306 2979.3428 2990.9362 3076.7837 3083.1850 3086.2013 3097.3603 3107.5692 3128.2582 3148.6125 3509.2259 3568.2620 3.1789 5.0851 5.4808 7.7023 6.5218 4.8449 2.7531 1.1557 4.6380 1.1618 2.4462 3.8977 3.1690 5.5279 2.8190 5.0922 3.2667 2.9341 1.1780 6.8030 1.3677 3.9771 3.4619 3.2697 6.3126 4.9717 4.1585 1.4389 2.7258 1.5838 1.2692 1.3798 3.8882 1.1310 2.9547 1.5589 1.7564 2.2395 1.7580 1.9083 1.4137 1.3849 1.5525 1.6005 1.8131 2.1450 1.6709 1.4600 1.2129 1.0455 1.0506 1.0472 1.0657 7.5358 5.8418 6.5873 8.5971 1.0821 1.0343 1.0364 1.1001 1.1009 1.1000 1.0993 1.0924 1.0911 1.0892 1.0649 1.0652 0.0017 0.0036 0.0107 0.0200 0.0396 0.0651 0.0462 0.0231 0.1038 0.0360 0.1029 0.1793 0.1603 0.3234 0.2138 0.4902 0.4221 0.3792 0.1924 1.1191 0.2715 0.8759 0.8082 0.9483 1.9459 1.8628 1.7401 0.6326 1.3259 0.7800 0.6374 0.7502 2.2208 0.6947 1.9335 1.0754 1.2528 1.6675 1.4346 1.6340 1.2311 1.3163 1.4835 1.5577 1.8320 2.2737 1.8619 1.6369 1.3958 1.3176 1.3307 1.3483 1.3867 10.6434 8.9854 10.4361 14.0510 5.6081 5.4095 5.4624 6.1361 6.1661 6.1730 6.2137 6.2152 6.2909 6.3623 7.7265 7.9910 0.1027 3.5009 1.4863 0.1427 3.7851 0.0656 0.2238 0.0346 0.1064 0.7153 5.6435 4.4804 0.6615 5.8966 1.8576 39.8904 4.6753 2.0842 236.1240 13.7364 70.6756 41.0586 1.2299 2.8465 36.6981 38.4171 22.0576 0.0463 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