Gaussian 09 GINC-KIMIK2034 CBGUSER 000156380 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:6,7,12,11,5,4,10,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s8;s3s9;s1;s10s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16300.inp" -scrdir="/scratch/" chk=000156380.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156380 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 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 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 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 R24 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 12 8 11 9 24 10 5 6 7 13 8 14 15 16 17 18 19 20 21 9 10 12 12 22 23 1.3913 1.3706 1.3762 0.9729 1.226 1.538 1.5312 1.5304 1.0971 1.4922 1.0978 1.098 1.0947 1.0957 1.0951 1.0948 1.0941 1.0963 1.3489 1.4883 1.4752 1.3329 1.0803 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 9 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 2 2 8 3 3 9 1 1 12 10 10 11 1 2 4 4 4 4 4 4 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 11 24 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 9 9 8 10 10 9 12 12 12 22 22 11 23 23 118.8613 107.4282 112.11 109.92 107.9472 109.7458 108.5326 108.4922 113.1932 109.4049 109.2448 110.3183 109.2081 105.1544 112.475 110.1079 110.8576 107.1885 108.4589 107.5623 111.3314 112.8576 109.6497 109.1644 106.9819 106.5819 113.2807 122.5341 124.1852 122.8309 118.5074 118.6616 121.8013 121.1127 117.086 125.0221 111.1869 123.791 117.8346 119.5608 122.6046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 8 8 24 24 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 14 14 15 15 1 1 5 5 2 2 8 8 3 3 9 9 1 1 22 22 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 11 11 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 5 9 12 22 8 10 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 9 1 9 1 9 2 10 2 10 3 12 3 12 11 23 11 23 10 23 10 23 179.9435 -0.1694 0.0235 -179.9122 -179.7061 0.1803 57.7926 -178.7414 -64.1246 -64.5578 58.9082 173.525 177.2785 -59.2555 55.3612 -68.0101 172.5161 53.6114 54.4393 -65.0345 176.0608 172.8476 53.3739 -65.5309 -52.8048 70.3619 -170.9935 -176.5452 -53.3785 65.2661 65.0215 -171.8118 -53.1672 -90.1132 90.0019 146.9248 -32.9601 31.8246 -148.0602 -179.9128 0.2009 -0.0382 -179.9245 0.073 -179.9878 179.9643 -0.0966 179.904 -0.0584 -0.0355 -179.998 0.0727 -179.9661 -179.9995 -0.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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= 4450 LenP2D= 15697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.22D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00331 0.00358 0.00533 0.01341 0.01728 0.01919 0.01990 0.02152 0.02409 0.02734 0.03161 0.03379 0.03969 0.04627 0.04891 0.04967 0.05294 0.05454 0.05485 0.05545 0.05564 0.09802 0.12937 0.13512 0.15779 0.15946 0.16000 0.16000 0.16009 0.16036 0.16145 0.17096 0.17399 0.18058 0.21339 0.22228 0.23215 0.23657 0.24400 0.25458 0.26552 0.29304 0.29332 0.30056 0.33100 0.33545 0.33930 0.33985 0.34031 0.34139 0.34228 0.34247 0.34307 0.34363 0.34597 0.35251 0.35710 0.36485 0.44994 0.48439 0.50641 0.52324 0.54923 0.59229 0.82766 RFO step: Lambda=-7.12352973D-08. 1 2 0.00096353 0.00000037 0.00000033 0.00000023 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 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.67313 2.61752 2.61857 1.90829 2.43563 2.96246 2.92198 2.92197 2.09819 2.83245 2.08874 2.09234 2.08868 2.08975 2.08972 2.08758 2.09005 2.08955 2.60762 2.79167 2.74610 2.59762 2.06237 2.06451 2.09770 1.82572 1.96044 1.95190 1.83354 1.94324 1.88328 1.88524 2.01791 1.89416 1.89826 1.86961 1.89478 1.88515 1.94073 1.92731 1.94668 1.88067 1.87959 1.88642 1.94646 1.93718 1.92906 1.87648 1.89195 1.88038 1.99285 2.06910 2.22113 2.13061 2.00557 2.14693 2.06197 2.21271 2.00850 2.14970 1.93920 2.19428 2.09443 2.08917 2.09957 -3.13089 -0.00418 0.00291 3.14147 3.12434 -0.00446 1.15514 -3.02785 -0.98104 -1.04464 1.05556 3.10237 -3.08534 -0.98514 1.06166 -1.15660 3.03976 0.94180 1.04786 -1.03897 -3.13692 3.11381 1.02698 -1.07097 -0.92630 1.16560 -3.03228 -3.13545 -1.04356 1.04175 1.08296 -3.10833 -1.02302 -1.46235 1.69567 2.70735 -0.41782 0.67567 -2.44949 -3.12795 -0.00019 -0.00342 3.12434 -0.00558 3.13419 -3.13425 0.00552 3.13285 -0.00320 -0.00674 3.14039 0.00287 3.13889 -3.13523 0.00079 -0.00004 0.00006 0.00011 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00011 0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00004 -0.00011 0.00001 0.00006 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00008 0.00002 -0.00002 0.00005 0.00004 0.00009 -0.00007 -0.00002 -0.00007 0.00001 0.00006 -0.00005 0.00007 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00019 -0.00002 0.00005 0.00007 0.00031 0.00022 0.00049 0.00035 0.00044 0.00046 0.00032 0.00042 0.00046 0.00032 0.00042 0.00015 0.00014 0.00011 0.00019 0.00019 0.00015 0.00013 0.00012 0.00009 0.00010 0.00001 0.00003 0.00002 -0.00006 -0.00004 0.00011 0.00003 0.00005 0.00046 0.00028 0.00054 0.00035 0.00052 0.00034 -0.00026 -0.00016 -0.00007 0.00004 0.00021 0.00039 0.00012 0.00029 -0.00007 0.00005 -0.00026 -0.00014 0.00010 -0.00002 0.00008 -0.00003 -0.00011 0.00011 0.00017 -0.00004 0.00001 -0.00014 0.00007 0.00007 0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00007 0.00008 -0.00012 0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00030 -0.00002 0.00003 -0.00006 -0.00004 0.00004 0.00004 -0.00008 0.00003 0.00001 -0.00008 0.00004 0.00010 0.00002 -0.00007 0.00000 0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00008 -0.00005 0.00006 0.00004 0.00010 0.00002 -0.00012 -0.00017 0.00010 0.00007 0.00003 0.00008 -0.00011 -0.00008 -0.00008 0.00017 0.00012 -0.00005 -0.00007 0.00003 0.00005 -0.00008 -0.00012 -0.00014 -0.00028 0.00007 -0.00007 0.00007 0.00011 -0.00002 0.00011 0.00008 -0.00006 0.00007 0.00026 0.00026 0.00025 0.00026 0.00026 0.00025 0.00031 0.00031 0.00031 0.00008 0.00004 0.00004 0.00011 0.00007 0.00007 0.00005 0.00001 0.00001 0.00042 0.00040 0.00050 0.00048 0.00041 0.00039 -0.00002 0.00013 0.00000 0.00015 -0.00011 -0.00013 -0.00024 -0.00026 0.00020 0.00009 0.00022 0.00011 -0.00007 0.00005 -0.00002 0.00010 -0.00011 0.00013 0.00019 -0.00002 0.00004 -0.00011 0.00007 0.00006 0.00005 0.00005 -0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00004 -0.00009 0.00011 -0.00013 -0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00027 0.00005 0.00004 -0.00004 -0.00006 -0.00001 0.00003 -0.00008 0.00003 0.00004 -0.00019 0.00005 0.00015 -0.00003 -0.00005 0.00000 0.00005 -0.00002 0.00006 0.00001 -0.00007 -0.00006 -0.00007 0.00011 0.00008 0.00020 -0.00005 -0.00014 -0.00024 0.00012 0.00012 -0.00002 0.00015 -0.00013 -0.00010 -0.00009 0.00019 0.00015 -0.00006 -0.00008 -0.00016 0.00002 -0.00003 -0.00005 0.00017 -0.00006 0.00056 0.00029 0.00051 0.00057 0.00030 0.00053 0.00054 0.00027 0.00049 0.00041 0.00040 0.00036 0.00045 0.00045 0.00040 0.00044 0.00044 0.00040 0.00018 0.00005 0.00007 0.00013 0.00001 0.00002 0.00017 0.00004 0.00006 0.00089 0.00069 0.00104 0.00084 0.00093 0.00073 -0.00028 -0.00003 -0.00006 0.00018 0.00011 0.00026 -0.00012 0.00003 0.00014 0.00014 -0.00003 -0.00003 0.00003 0.00003 0.00006 0.00006 2.67302 2.61765 2.61876 1.90827 2.43567 2.96234 2.92205 2.92203 2.09823 2.83251 2.08871 2.09231 2.08870 2.08971 2.08971 2.08758 2.09009 2.08946 2.60773 2.79155 2.74606 2.59762 2.06233 2.06456 2.09771 1.82600 1.96048 1.95194 1.83350 1.94318 1.88326 1.88527 2.01783 1.89419 1.89830 1.86942 1.89483 1.88530 1.94070 1.92725 1.94668 1.88072 1.87957 1.88648 1.94647 1.93711 1.92900 1.87641 1.89206 1.88046 1.99305 2.06904 2.22098 2.13037 2.00569 2.14705 2.06195 2.21286 2.00837 2.14960 1.93912 2.19447 2.09458 2.08911 2.09948 -3.13105 -0.00416 0.00288 3.14142 3.12451 -0.00452 1.15570 -3.02756 -0.98053 -1.04407 1.05586 3.10289 -3.08480 -0.98488 1.06215 -1.15619 3.04016 0.94216 1.04832 -1.03852 -3.13652 3.11426 1.02742 -1.07057 -0.92612 1.16565 -3.03221 -3.13532 -1.04355 1.04178 1.08313 -3.10829 -1.02296 -1.46146 1.69635 2.70839 -0.41698 0.67661 -2.44876 -3.12822 -0.00022 -0.00348 3.12452 -0.00548 3.13445 -3.13437 0.00556 3.13298 -0.00307 -0.00677 3.14036 0.00291 3.13893 -3.13517 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000019 0.003323 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.099270e-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 R24 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 12 8 11 9 24 10 5 6 7 13 8 14 15 16 17 18 19 20 21 9 10 12 12 22 23 1.4146 1.3851 1.3857 1.0098 1.2889 1.5677 1.5462 1.5462 1.1103 1.4989 1.1053 1.1072 1.1053 1.1058 1.1058 1.1047 1.106 1.1057 1.3799 1.4773 1.4532 1.3746 1.0914 1.0925 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 9 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 5 2 2 8 3 3 9 1 1 12 10 10 11 1 2 4 4 4 4 4 4 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 11 24 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 9 9 8 10 10 9 12 12 12 22 22 11 23 23 120.1894 104.6063 112.3248 111.8355 105.054 111.3396 107.9038 108.0164 115.6175 108.5271 108.762 107.1209 108.5628 108.011 111.1958 110.4266 111.5366 107.7545 107.6925 108.084 111.5238 110.9923 110.527 107.5144 108.4008 107.7377 114.1819 118.5505 127.2612 122.075 114.9109 123.0098 118.1425 126.7791 115.0784 123.1685 111.108 125.7232 120.0021 119.7007 120.2965 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 8 8 24 24 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 14 14 15 15 1 1 5 5 2 2 8 8 3 3 9 9 1 1 22 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 11 11 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 5 9 12 22 8 10 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 9 1 9 1 9 2 10 2 10 3 12 3 12 11 23 11 23 10 23 10 -179.3867 -0.2395 0.1666 179.9928 179.0118 -0.2553 66.1848 -173.4828 -56.2094 -59.8533 60.4791 177.7525 -176.777 -56.4446 60.8288 -66.2683 174.1652 53.9613 60.0381 -59.5284 -179.7322 178.4084 58.8419 -61.362 -53.073 66.7838 -173.7367 -179.6483 -59.7914 59.688 62.0491 -178.0941 -58.6146 -83.7867 97.1545 155.1198 -23.939 38.7133 -140.3455 -179.2183 -0.011 -0.1957 179.0115 -0.3199 179.5758 -179.5793 0.3165 179.499 -0.1835 -0.3862 179.9312 0.1647 179.8453 -179.6356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:6,7,12,11,5,4,10,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s8;s3s9;s1;s10s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675710 0.000000 4.040171 2.796273 0.000000 3.263441 3.612448 5.621159 0.000000 2.409097 2.934549 4.880363 1.537959 0.000000 3.129197 4.613340 6.016418 1.531171 2.546074 0.000000 4.054473 3.091901 5.218428 1.530359 2.512193 2.503957 0.000000 1.391344 2.393046 3.562226 2.529769 1.492225 3.019963 3.043477 0.000000 2.402950 1.376248 2.375154 3.376326 2.511638 4.011159 3.288324 1.348929 0.000000 2.814203 2.462609 1.225992 4.663863 3.856247 4.970719 4.523267 2.441448 1.488343 0.000000 1.370617 4.154994 3.524794 4.482261 3.687069 4.199306 5.023403 2.378112 2.779104 2.406055 0.000000 2.398373 3.781437 2.355485 5.095450 4.292351 5.011988 5.276779 2.810030 2.527999 1.475191 1.332923 0.000000 4.150185 4.389566 6.618351 1.097105 2.146813 2.148486 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0.02711 0.03567 -0.02193 -0.61903 0.24223 0.25624 -0.26128 -0.41181 0.47428 0.21214 -0.01443 -0.03767 -0.29305 0.03511 0.16001 -0.19458 -0.19352 -0.28411 0.29662 -0.06564 -0.29080 0.13055 -0.00480 0.12498 0.15316 0.05623 0.22798 -0.26987 -0.13144 0.04080 -0.17195 0.29127 -0.30784 -0.42003 -0.35998 0.20524 0.20395 -0.12684 0.06316 0.69516 0.46285 -0.04114 0.37068 0.18599 0.18753 0.05290 -0.48671 -0.45381 -1.05903 -1.75692 0.54570 0.11232 0.35378 0.43649 -0.31577 -0.02908 0.19767 -0.02860 -0.19523 0.17994 -0.09293 0.29842 0.43899 -0.00654 -0.27649 0.04395 0.35391 0.16840 0.14355 0.42276 0.00281 -0.01425 -0.02903 0.00641 0.03339 0.01950 -0.04078 0.03197 0.05714 0.00767 0.00334 0.01405 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 C 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 C 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 1.13229 0.85934 0.95238 0.88135 1.13077 1.10540 1.22047 0.25972 0.24848 0.41345 1.13225 0.85948 0.94631 0.89474 1.18998 0.99441 1.29283 0.38066 0.23075 0.49619 1.13244 0.85925 0.96875 0.85008 1.16657 1.20246 1.03755 0.32829 0.33649 0.36719 1.17433 0.81417 0.73002 0.52771 0.88727 0.86813 0.86259 0.14000 -0.00210 0.04161 1.17420 0.81415 0.72397 0.66285 0.85143 0.95349 0.90133 0.06555 0.24865 0.14419 1.17422 0.81429 0.72641 0.68559 0.92561 0.89186 0.90513 0.22338 0.16106 0.20102 1.17422 0.81430 0.72625 0.68404 0.92386 0.89054 0.90911 0.20036 0.16469 0.20740 1.17434 0.81392 0.76516 0.29872 0.94088 0.76051 0.85558 -0.04640 -0.02719 0.20799 1.17427 0.81390 0.75753 0.34210 0.92955 0.80096 0.86324 0.08090 0.02228 0.19064 1.17445 0.81393 0.78394 0.29408 0.87492 0.90793 0.76077 0.10463 0.02806 0.16588 1.17440 0.81402 0.77476 0.43207 0.78452 0.99187 0.80019 0.06317 0.13026 0.19036 1.17430 0.81405 0.75143 0.50925 0.93390 0.90521 0.81787 0.14189 -0.00706 0.24039 0.52175 0.26183 0.51202 0.23544 0.51360 0.25583 0.51558 0.26504 0.51532 0.26689 0.51546 0.26520 0.51449 0.25383 0.51589 0.26317 0.51599 0.27357 0.51810 0.22776 0.50923 0.22228 0.47842 0.14174 1.7463 -2.2748 -0.3718 2.8918 -74.9175 -68.4066 -72.1655 6.9857 0.1989 -1.5024 -3.0877 3.4233 -0.3356 6.9857 0.1989 -1.5024 5.9122 -4.9852 -9.2225 -21.9027 -24.7493 -8.5893 -5.0140 -0.4258 -1.2617 7.1739 -1754.7042 -668.3485 -270.1537 78.3169 -3.8857 0.8877 -1.8576 -16.4444 4.6690 -410.2600 -326.2788 -177.6530 -20.6844 -6.8809 -1.7662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:6,7,12,11,5,4,10,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s8;s3s9;s1;s10s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692472 0.000000 4.146513 2.671588 0.000000 3.296168 3.864106 5.823219 0.000000 2.446352 3.023284 4.954358 1.567664 0.000000 3.226909 4.985728 6.447716 1.546244 2.586499 0.000000 4.042667 3.497606 5.464585 1.546239 2.579068 2.553775 0.000000 1.414559 2.419709 3.648157 2.595388 1.498870 3.188816 3.118815 0.000000 2.402264 1.385687 2.374813 3.558631 2.579766 4.326143 3.536441 1.379893 0.000000 2.860762 2.413916 1.288877 4.847840 3.933772 5.337399 4.738187 2.511488 1.477291 0.000000 1.385131 4.154810 3.663530 4.554346 3.742065 4.378322 5.046904 2.426957 2.770626 2.449267 0.000000 2.427241 3.712913 2.452696 5.208004 4.339919 5.297219 5.361830 2.849420 2.472638 1.453173 1.374603 0.000000 4.212316 4.548088 6.744445 1.110314 2.143487 2.163153 2.164632 3.484314 4.438765 5.810497 5.535564 6.223785 0.000000 3.321462 2.634803 4.965855 2.186429 1.105313 3.521955 2.809995 2.108024 2.697301 4.152877 4.495938 4.853189 2.424410 0.000000 2.561634 3.942449 5.679986 2.190908 1.107221 2.789775 3.522912 2.128188 3.361801 4.577563 3.911152 4.739700 2.458990 1.790102 0.000000 2.713395 4.823921 5.851376 2.201894 2.901815 1.105281 2.818951 2.947933 3.967338 4.726505 3.624828 4.522542 3.096163 3.910781 3.221390 0.000000 4.286995 5.783962 7.293782 2.192558 3.543464 1.105847 2.803351 4.214150 5.248739 6.247251 5.358267 6.234786 2.495221 4.352712 3.780136 1.786051 0.000000 3.272334 5.569374 6.979639 2.206608 2.810072 1.105832 3.524163 3.499352 4.801609 5.785875 4.473181 5.579510 2.528411 3.793237 2.558335 1.785334 1.790238 0.000000 4.562227 3.046533 5.337620 2.205583 2.793037 3.523025 1.104700 3.380357 3.509954 4.796302 5.542889 5.673895 2.533881 2.573850 3.802812 3.834632 3.822164 4.383369 0.000000 3.668570 3.205758 4.709801 2.199867 2.894396 2.814188 1.106009 2.869006 3.057137 4.015167 4.429009 4.599424 3.096079 3.264165 3.890824 2.627727 3.162577 3.833866 1.782978 0.000000 4.942611 4.538908 6.425218 2.193752 3.538538 2.806124 1.105740 4.161399 4.607996 5.735078 5.928226 6.292002 2.496950 3.788912 4.359640 3.170408 2.601550 3.823247 1.792817 1.786363 0.000000 2.049012 5.238355 4.628269 5.194356 4.492674 4.726092 5.821499 3.349458 3.852810 3.478194 1.091360 2.198279 6.137977 5.347947 4.467097 3.927501 5.653575 4.649030 6.429387 5.225477 6.614189 0.000000 3.409239 4.611104 2.767420 6.262761 5.430286 6.255521 6.355400 3.941670 3.478224 2.208722 2.144356 1.092494 7.294525 5.934762 5.795382 5.401514 7.153319 6.521904 6.674926 5.519429 7.243688 2.563591 0.000000 4.308887 1.009823 2.038048 4.812344 3.999339 5.856116 4.303305 3.199766 1.909348 2.291472 4.482417 3.733798 5.532014 3.632058 4.888444 5.577219 6.634934 6.469330 3.832647 3.856049 5.287839 5.570398 4.453582 0.000000 1.4912726 0.6825403 0.5321296 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= 142 142 142 142 142 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 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= 4431 LenP2D= 15552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.34D-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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.779123271907 -574.688406495643 0.090716776265 -574.935354469681 -0.246947974038 -574.918908813369 0.016445656312 -575.027701266380 -0.108792453012 -575.067769591685 -0.040068325305 -575.068566420874 -0.000796829188 -575.069083408422 -0.000516987548 -575.069101318285 -0.000017909864 -575.069102224466 -0.000000906181 -575.069167359998 -0.000065135532 -575.069167574893 -0.000000214894 -575.069167507956 0.000000066937 -575.069167613361 -0.000000105405 -575.069167633191 -0.000000019830 -575.069167633870 -0.000000000679 -575.069167633896 -0.000000000026 -575.069167633903 -0.000000000008 -575.069167634 18 5.730867820972e+02 -2.798527942678e+03 9.228855416171e+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= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. 6.87041078e-01 -8.94963060e-01 -1.46268044e-01 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002336483 -0.002718565 -0.001806245 0.015504703 -0.005190904 -0.007765173 -0.046338137 0.065530352 0.015591303 -0.005963464 0.002470553 0.009321067 0.003043049 -0.006103446 -0.009800920 0.006751225 -0.003641118 -0.001336353 0.011983324 0.006654172 0.003428021 0.030347981 0.000111034 -0.015999807 -0.029494057 -0.007129466 0.011849316 0.029321854 -0.047783457 -0.009884600 0.010286732 -0.035940840 -0.002425485 -0.000750292 0.033069482 -0.000610237 0.005668445 0.000558253 -0.004874676 -0.003063322 0.006227221 0.000388602 -0.000130572 -0.007289556 -0.001991928 -0.006317563 -0.000051334 0.001956122 0.005113780 0.000459016 0.004682672 -0.000180588 -0.007075805 -0.002396763 -0.003218915 0.004810275 -0.002476845 -0.006729010 -0.000932368 0.000496680 0.005650544 0.000982681 0.005469068 0.001478727 -0.009181213 -0.000388266 -0.005491030 -0.000762502 0.002052343 -0.019809895 0.012927535 0.006522103 0.065530352 0.015238167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.085212037988 -575.085231210329 -0.000019172341 -575.085230859531 0.000000350798 -575.085231252127 -0.000000392596 -575.085231282770 -0.000000030644 -575.085231290079 -0.000000007308 -575.085231290420 -0.000000000342 -575.085231290455 -0.000000000035 -575.085231290461 -0.000000000006 -575.085231290 9 5.723461223674e+02 -2.769642863455e+03 9.088726830177e+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= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.857056 -18.797447 -18.750488 -9.997725 -9.991141 -9.990974 -9.980058 -9.933411 -9.914816 -9.914014 -9.884033 -9.880114 -1.039298 -0.987614 -0.931485 -0.763196 -0.746273 -0.717395 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1.316107 1.327313 1.411753 1.641303 1.715001 1.764440 22.300686 22.463943 22.510752 22.547738 22.623294 22.635404 22.648542 22.664134 22.697292 41.470387 41.530504 41.555284 29.115176 29.116717 29.118207 15.956198 15.955217 15.956113 15.953376 15.953516 15.956402 15.960405 15.957043 15.957029 2.566516 2.497657 2.701074 1.617934 1.811175 1.558287 1.517426 1.577736 1.621527 1.708485 1.605452 1.458395 1.777954 1.482853 1.213728 1.368767 1.394029 1.126333 1.179475 1.364041 1.904956 1.982562 1.920367 1.302447 1.306149 1.532830 2.072684 1.437074 1.272396 1.297160 1.685640 2.340138 2.014416 2.090324 1.671315 2.352510 1.820538 1.996389 1.249048 1.290795 1.038272 1.263577 1.305735 1.837957 1.441059 1.122160 1.365376 1.393187 1.082039 1.219784 1.265827 1.329426 1.420727 1.561492 1.479232 1.346262 1.389938 1.669245 1.732023 1.356411 1.612121 1.570287 1.401877 1.759633 1.898183 1.735744 1.393366 1.722174 1.545143 1.544086 1.833980 2.093861 1.758991 2.087237 2.641452 2.516673 2.110603 2.093666 2.417179 2.257392 1.856975 2.510180 1.979933 2.058359 2.241500 2.267212 2.439869 2.101570 2.592700 2.620203 2.658065 2.558956 2.739110 2.807960 2.806990 2.929143 2.751694 2.841580 2.764822 3.018429 2.990120 3.075083 2.679716 2.838533 2.855263 2.760812 2.750711 2.625468 2.709466 2.642145 2.710816 2.615312 2.987228 2.664228 2.777233 2.802829 3.019915 5.172921 5.293840 5.157911 57.407013 57.400291 57.417006 57.403334 57.399351 57.398891 57.389886 57.372866 57.391041 105.845702 105.844925 105.842497 5.723461223674D+02 PT1073.100S 2017-08-31T13:08:49.000+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 O O O C C C C C C C C C H H H H H H H H H H H H -0.203653 -0.417590 -0.249074 -0.043742 -0.539813 -0.708577 -0.694770 0.256489 0.024630 0.091408 -0.155632 -0.281238 0.216416 0.252548 0.230569 0.219386 0.217791 0.219341 0.231673 0.220941 0.210435 0.254138 0.268487 0.379839 0.00000 -9.99097 -9.98006 -9.93341 -9.91482 -9.91401 -9.88403 -9.88011 -1.03930 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22.46394 22.51075 22.54774 22.62329 22.63540 22.64854 22.66413 22.69729 41.47039 41.53050 41.55528 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85706 -18.79745 -18.75049 -9.99773 -9.99114 -9.99097 -9.98006 -9.93341 -9.91482 -9.91401 -9.88403 -9.88011 -1.03930 -0.98761 -0.93148 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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 C 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 1.13233 0.85934 0.95299 0.88624 1.12654 1.11219 1.19987 0.26814 0.26793 0.41213 1.13231 0.85942 0.94835 0.90483 1.17229 0.99952 1.28119 0.38119 0.24841 0.49941 1.13255 0.85917 0.97162 0.88158 1.17098 1.13146 1.05787 0.36696 0.33059 0.40042 1.17439 0.81419 0.72819 0.55010 0.87075 0.86181 0.85784 0.12113 0.00868 0.04666 1.17425 0.81417 0.72370 0.67332 0.84097 0.95035 0.89406 0.06285 0.22630 0.14911 1.17426 0.81433 0.72520 0.69191 0.92035 0.87894 0.90402 0.22615 0.15307 0.20739 1.17425 0.81434 0.72461 0.69649 0.91879 0.88905 0.89752 0.20695 0.17338 0.19252 1.17443 0.81391 0.76736 0.33684 0.93831 0.73629 0.84371 -0.05382 -0.01281 0.20350 1.17433 0.81391 0.76140 0.37665 0.93106 0.79631 0.84139 0.04383 0.02590 0.20076 1.17448 0.81398 0.78212 0.29049 0.86832 0.89772 0.75880 0.09509 0.01632 0.17609 1.17448 0.81405 0.77601 0.46781 0.76766 0.97790 0.78942 0.06037 0.12408 0.19536 1.17433 0.81410 0.75045 0.52340 0.92952 0.89841 0.81164 0.12978 -0.01276 0.24901 0.51674 0.27678 0.50791 0.24050 0.50870 0.26755 0.51095 0.26847 0.51083 0.27625 0.51131 0.27581 0.51019 0.26142 0.51048 0.27456 0.51096 0.27933 0.51128 0.23353 0.50583 0.23533 0.45640 0.16300 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 C C C C C C C C C H H H H H H H H H H H H -0.217709 -0.426938 -0.303191 -0.033738 -0.509094 -0.695626 -0.687903 0.252281 0.034462 0.126599 -0.147150 -0.267874 0.206481 0.251590 0.223747 0.220574 0.212923 0.212879 0.228397 0.214952 0.209715 0.255187 0.258834 0.380601 0.00000 8.26831305e-01 -1.16580069e+00 -2.13563798e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1016 -2.9632 -0.0543 3.6332 -75.3793 -69.9867 -72.1004 8.3787 -0.7862 -1.4654 -2.8905 2.5021 0.3884 8.3787 -0.7862 -1.4654 17.9817 -15.6323 -5.9783 -16.6161 -28.7543 -3.4219 -3.5854 -2.6655 0.5654 7.8086 -1935.4202 -689.3199 -273.2803 130.8621 -36.7097 43.3366 11.3550 -41.1288 26.7656 -442.2086 -347.3050 -177.1298 -11.1917 -17.0582 8.6675 0 -575.0852313 6.072E-9 3.57E-5 -2.1490172,1.8602555,0.2887617,6.2293831,-0.5844948,-1.0894871 C01 [X(C9H12O3)] 0.8268313 -1.1658007 -0.0213564 @ 0.000057014 0.000063464 -0.000021775 0.000011315 0.000079857 -0.000006370 -0.000013004 0.000043574 0.000009993 -0.000035387 0.000003484 -0.000019472 0.000049700 0.000014922 -0.000032713 0.000028237 -0.000023211 0.000013091 0.000044803 0.000016864 0.000039473 0.000035462 -0.000075607 -0.000002219 -0.000120967 -0.000097085 0.000047489 0.000032369 -0.000043384 -0.000016345 -0.000111361 -0.000042861 0.000045785 0.000071373 0.000032653 -0.000020327 0.000005889 0.000001259 -0.000012990 -0.000012160 0.000001897 0.000018448 -0.000009367 0.000011229 0.000012870 -0.000005404 -0.000006128 -0.000007075 -0.000012136 0.000004363 -0.000014588 -0.000004731 0.000006557 -0.000004620 -0.000010151 -0.000004190 0.000003538 -0.000010139 -0.000000304 -0.000004783 -0.000017561 -0.000019050 -0.000020999 0.000020994 0.000011681 -0.000017395 -0.000005845 -0.000010380 0.000006505 0.000011057 0.000030397 0.000004478 156.09449999999998 AuxInfo=1/0/N:6,7,12,11,5,4,10,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s8;s3s9;s1;s10s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000156380 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:6,7,12,11,5,4,10,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s8;s3s9;s1;s10s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5440.inp" -scrdir="/scratch/" chk=000156380-Freq.chk nprocshared=8 mem=21GB #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 000156380 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 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 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 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| 0.000158 0.000054 0.089297 0.034833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074425e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.3388146554 144 336 144 45 45 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 0 156.09449999999998 AuxInfo=1/0/N:6,7,12,11,5,4,10,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s8;s3s9;s1;s10s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.692471 0.000000 4.146513 2.671589 0.000000 3.296167 3.864106 5.823219 0.000000 2.446351 3.023283 4.954358 1.567664 0.000000 3.226909 4.985728 6.447716 1.546244 2.586500 0.000000 4.042667 3.497606 5.464585 1.546239 2.579068 2.553776 0.000000 1.414559 2.419709 3.648157 2.595388 1.498869 3.188816 3.118815 0.000000 2.402263 1.385687 2.374814 3.558630 2.579765 4.326143 3.536441 1.379892 0.000000 2.860761 2.413917 1.288877 4.847840 3.933772 5.337399 4.738187 2.511488 1.477291 0.000000 1.385132 4.154811 3.663530 4.554346 3.742065 4.378323 5.046905 2.426958 2.770626 2.449267 0.000000 2.427241 3.712914 2.452696 5.208004 4.339919 5.297220 5.361831 2.849421 2.472639 1.453173 1.374604 0.000000 4.212316 4.548087 6.744445 1.110313 2.143487 2.163153 2.164631 3.484313 4.438764 5.810497 5.535564 6.223785 0.000000 3.321462 2.634802 4.965855 2.186429 1.105313 3.521955 2.809995 2.108023 2.697301 4.152878 4.495938 4.853190 2.424409 0.000000 2.561635 3.942449 5.679986 2.190908 1.107221 2.789775 3.522912 2.128188 3.361800 4.577563 3.911153 4.739701 2.458989 1.790102 0.000000 2.713395 4.823921 5.851376 2.201894 2.901814 1.105280 2.818952 2.947933 3.967338 4.726505 3.624828 4.522543 3.096163 3.910780 3.221390 0.000000 4.286995 5.783962 7.293782 2.192557 3.543464 1.105847 2.803350 4.214150 5.248738 6.247251 5.358267 6.234786 2.495221 4.352711 3.780136 1.786052 0.000000 3.272334 5.569374 6.979640 2.206608 2.810072 1.105832 3.524163 3.499353 4.801608 5.785876 4.473182 5.579511 2.528412 3.793236 2.558335 1.785334 1.790239 0.000000 4.562226 3.046532 5.337620 2.205583 2.793037 3.523025 1.104699 3.380356 3.509954 4.796302 5.542889 5.673895 2.533881 2.573850 3.802812 3.834631 3.822164 4.383369 0.000000 3.668570 3.205757 4.709801 2.199867 2.894396 2.814189 1.106010 2.869006 3.057137 4.015167 4.429010 4.599425 3.096079 3.264165 3.890825 2.627727 3.162578 3.833867 1.782978 0.000000 4.942611 4.538907 6.425217 2.193752 3.538538 2.806124 1.105739 4.161399 4.607995 5.735078 5.928225 6.292002 2.496950 3.788912 4.359640 3.170408 2.601550 3.823247 1.792816 1.786362 0.000000 2.049012 5.238355 4.628270 5.194356 4.492674 4.726092 5.821500 3.349458 3.852810 3.478194 1.091360 2.198279 6.137977 5.347947 4.467097 3.927501 5.653575 4.649030 6.429387 5.225477 6.614189 0.000000 3.409239 4.611105 2.767420 6.262762 5.430286 6.255521 6.355400 3.941671 3.478225 2.208723 2.144356 1.092494 7.294525 5.934762 5.795383 5.401515 7.153320 6.521904 6.674926 5.519430 7.243688 2.563591 0.000000 4.308886 1.009824 2.038049 4.812345 3.999339 5.856116 4.303305 3.199766 1.909349 2.291473 4.482418 3.733799 5.532013 3.632058 4.888444 5.577219 6.634934 6.469330 3.832647 3.856049 5.287838 5.570398 4.453583 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:6,7,12,11,5,4,10,8,9,3,2,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.1/rA:24OOO1CCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s8;s3s9;s1;s10s11;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4912726 0.6825403 0.5321295 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= 4431 LenP2D= 15552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.34D-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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.805689824543 -574.870986249592 -0.065296425048 -574.864967059905 0.006019189687 -574.578045608819 0.286921451085 -574.578160924624 -0.000115315805 -567.223393718806 7.354767205818 -574.103065039383 -6.879671320577 -574.942724567511 -0.839659528129 -574.972629095064 -0.029904527553 -575.076723308827 -0.104094213763 -575.082951417584 -0.006228108757 -575.085190233262 -0.002238815678 -575.085247145309 -0.000056912047 -575.085258680164 -0.000011534856 -575.085259057511 -0.000000377347 -575.085259106388 -0.000000048877 -575.085259111925 -0.000000005536 -575.085259112821 -0.000000000896 -575.085259113010 -0.000000000189 -575.085259113040 -0.000000000030 -575.085259113 20 5.723459109930e+02 -2.769642393903e+03 9.088724091420e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 5.94D-15 1.33D-09 XBig12= 3.52D+02 1.50D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 2.00D+02 2.03D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 6.78D-01 8.18D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.65D-04 1.24D-03. 42 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.94D-08 1.53D-05. 6 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 2.11D-12 1.72D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 5.85D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.869 6.669 116.366 13.267 -0.914 71.590 276.678 62.514 248.726 52.934 9.570 120.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.800S 2017-08-31T13:10:59.000+02:00 -18.85706 -18.79745 -18.75049 -9.99773 -9.99115 -9.99099 -9.98007 -9.93342 -9.91482 -9.91401 -9.88403 -9.88011 -1.03930 -0.98762 -0.93149 -0.76320 -0.74628 -0.71740 -0.64397 -0.61758 -0.61000 -0.57290 -0.51291 -0.50818 -0.49371 -0.46075 -0.43912 -0.41613 -0.40584 -0.39302 -0.38886 -0.37012 -0.36734 -0.36595 -0.33790 -0.33593 -0.32417 -0.32049 -0.31278 -0.29711 -0.29110 -0.28515 -0.24991 -0.21770 -0.20528 -0.09104 -0.05377 0.03056 0.05946 0.06689 0.09611 0.10021 0.10956 0.11300 0.12452 0.12802 0.13208 0.14361 0.14924 0.15198 0.16412 0.18481 0.18870 0.19362 0.20151 0.20238 0.21609 0.22579 0.24080 0.24447 0.25065 0.27703 0.28636 0.29528 0.29695 0.30748 0.32489 0.33005 0.33619 0.34310 0.34951 0.35977 0.37374 0.38690 0.39312 0.40616 0.41715 0.43584 0.44664 0.45828 0.47118 0.47458 0.50591 0.52644 0.52891 0.55179 0.56210 0.57942 0.62351 0.65497 0.70509 0.73762 0.76571 0.78494 0.82961 0.84160 0.84661 0.87336 0.87521 0.91888 0.93786 0.95018 0.95700 0.97206 1.03092 1.05433 1.06410 1.06999 1.10198 1.11824 1.12385 1.13726 1.14673 1.17910 1.20239 1.27474 1.31608 1.32731 1.41175 1.64127 1.71499 1.76444 22.30067 22.46393 22.51075 22.54773 22.62329 22.63540 22.64853 22.66413 22.69728 41.47038 41.53050 41.55528 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 C C C C C C C C C H H H H H H H H H H H H -0.217585 -0.426960 -0.303197 -0.033764 -0.509248 -0.695632 -0.687812 0.252012 0.034732 0.126545 -0.147257 -0.267856 0.206510 0.251653 0.223773 0.220593 0.212921 0.212876 0.228377 0.214947 0.209690 0.255251 0.258834 0.380598 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 C C C C C C C C C -0.217585 -0.046362 -0.303197 0.172746 -0.033822 -0.049243 -0.034798 0.252012 0.034732 0.126545 0.107993 -0.009021 0.00000 9.17959523e-01 1.08450897e+00 1.55312661e-01 1.34868668e+02 6.66887624e+00 1.16366454e+02 1.32672357e+01 -9.13914371e-01 7.15900439e+01 0.0005 0.0006 0.0008 2.8205 10.0740 14.6722 34.4599 75.2349 81.7449 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 33.8922 75.0687 81.7311 150.9472 207.8171 209.4217 225.6064 239.9613 301.2915 308.5031 363.0428 368.5972 439.3921 472.2190 493.9602 508.3555 539.1048 623.7179 669.3064 696.1805 733.9575 775.5266 813.8635 819.5111 844.5058 919.4913 920.9109 945.3849 959.3397 977.6475 998.8370 1081.6333 1103.1903 1159.1194 1186.5509 1211.6755 1237.5034 1246.1680 1271.5001 1287.8395 1328.7257 1355.9687 1361.2811 1384.9718 1391.7515 1403.1938 1445.2682 1464.1820 1472.5638 1482.6507 1485.9457 1512.3843 1599.2895 1662.1531 2969.5032 2975.8241 2979.0939 2996.4899 3062.7524 3069.2080 3072.8065 3076.6772 3083.0116 3181.5223 3211.1194 3266.0371 3.2469 4.0267 3.6929 6.0302 1.5030 3.1497 2.2451 1.0819 5.7275 4.8189 1.9463 2.0887 3.2609 6.6468 5.0733 4.7995 6.6959 4.8896 1.1159 3.9238 4.1053 3.4291 1.6366 4.9585 2.1186 1.2834 1.2477 1.9117 1.6185 2.3267 2.8831 1.8076 1.6635 2.8184 2.0824 2.2384 2.1606 1.3369 1.3718 1.6197 1.5536 1.4005 1.5733 1.2152 4.0896 1.2537 1.1318 1.0453 1.0541 1.0464 1.0541 6.8613 6.5841 7.0967 1.0807 1.0358 1.0363 1.0628 1.1009 1.0998 1.0997 1.0992 1.0995 1.0885 1.1011 1.0626 0.0022 0.0134 0.0145 0.0810 0.0382 0.0814 0.0673 0.0367 0.3063 0.2702 0.1511 0.1672 0.3709 0.8733 0.7293 0.7308 1.1466 1.1207 0.2945 1.1205 1.3030 1.2151 0.6387 1.9620 0.8902 0.6393 0.6234 1.0066 0.8776 1.3103 1.6947 1.2460 1.1928 2.2310 1.7274 1.9362 1.9494 1.2232 1.3067 1.5828 1.6160 1.5172 1.7177 1.3733 4.6672 1.4544 1.3929 1.3203 1.3467 1.3553 1.3713 9.2466 9.9220 11.5518 5.6144 5.4045 5.4187 5.6224 6.0845 6.1039 6.1175 6.1305 6.1573 6.4917 6.6892 6.6785 0.6160 0.0659 0.8446 1.2929 1.3874 3.6242 1.6487 0.2939 21.6064 2.8638 0.2235 0.5002 1.9892 1.3048 3.4554 7.2379 0.0576 4.3051 111.3066 2.1890 5.6777 0.8570 63.5440 35.1006 4.4065 1.8395 10.6990 12.2781 1.9208 31.3498 2.4211 3.5384 6.4908 70.5727 10.5643 61.8526 79.4870 25.7703 32.4712 106.5873 1.5919 35.3922 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