Gaussian 09 GINC-KIMIK2027 CBGUSER 000291915 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.10420319999997 0 1 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24FOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31732.inp" -scrdir="/scratch/" chk=000291915.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 000291915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 10 24 10 5 6 7 14 8 9 10 15 16 17 18 19 11 20 12 21 13 22 13 23 1.3351 1.3783 0.9943 1.2088 1.5162 1.5453 1.5303 1.1255 1.4063 1.4023 1.4968 1.1126 1.113 1.0962 1.0956 1.0983 1.3953 1.0946 1.3979 1.0899 1.3984 1.0889 1.3967 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 7 4 4 8 4 4 4 10 10 15 4 4 4 17 17 18 5 5 11 5 5 12 2 2 3 8 8 13 9 9 13 1 1 11 2 4 4 4 4 4 4 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 6 7 14 7 14 14 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 11 20 20 12 21 21 3 6 6 13 22 22 13 23 23 11 12 12 112.8159 109.7005 112.6035 108.4539 110.4058 107.8889 107.6376 118.6866 121.6627 119.6447 111.5531 110.5198 110.8055 108.7914 110.1472 104.7961 111.4161 112.5704 110.8077 107.4258 107.1238 107.2303 120.7825 119.6942 119.5166 120.7383 120.1339 119.1278 119.5176 109.6145 130.86 117.8814 120.7864 121.332 117.9366 120.7636 121.2998 118.4973 118.4916 123.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 24 24 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 4 4 15 15 16 16 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 23 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 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 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 8 9 8 9 8 9 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 2 3 2 3 2 3 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 11 0.5993 179.6864 93.8135 -85.2925 -142.8037 38.0903 -23.796 157.098 -73.9897 164.8364 49.1198 161.3448 40.1709 -75.5456 43.9716 -77.2022 167.0812 170.115 -69.1285 50.9456 -66.8958 53.8606 173.9348 50.6323 171.3888 -68.5371 -179.9181 -0.8572 -0.7936 178.2673 179.9162 -0.1356 0.8186 -179.2332 161.4378 -19.6126 -76.3877 102.562 37.9539 -143.0964 0.2306 -179.9147 -178.8319 1.0227 -0.2803 179.7622 179.771 -0.1865 -179.847 0.326 0.2991 -179.5278 179.8711 -0.3019 -0.1716 179.6553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5050 NPrTT= 25957 LenC2= 4735 LenP2D= 16508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.42D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00138 0.00394 0.00492 0.01545 0.01991 0.02062 0.02084 0.02099 0.02124 0.02126 0.02127 0.02141 0.02145 0.03718 0.04256 0.04487 0.04965 0.05370 0.05455 0.05587 0.06010 0.09565 0.13254 0.15337 0.15822 0.15999 0.16000 0.16025 0.16034 0.16135 0.16332 0.16438 0.18728 0.19756 0.22019 0.22874 0.23778 0.24947 0.25004 0.25855 0.26310 0.28724 0.29886 0.31196 0.32163 0.32347 0.32598 0.32829 0.33905 0.34158 0.34308 0.34405 0.34877 0.34967 0.35331 0.40284 0.41727 0.42636 0.45208 0.46016 0.46506 0.48221 0.49984 0.51301 1.01508 RFO step: Lambda=-3.23564378D-08. 1 2 0.00117329 0.00000057 0.00000035 0.00000003 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 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 D56 2.66802 2.64910 1.88283 2.36443 2.89664 2.94029 2.92581 2.09106 2.68094 2.68399 2.86717 2.09655 2.08567 2.08979 2.08967 2.08623 2.67070 2.06986 2.66794 2.07127 2.65311 2.06707 2.65579 2.06733 1.90569 1.93814 1.96881 1.87897 1.92060 1.86404 1.88912 2.09804 2.11817 2.06676 1.96790 1.90980 1.94953 1.86572 1.90334 1.86275 1.93115 1.95249 1.93345 1.87627 1.88761 1.88034 2.11772 2.08084 2.08451 2.11725 2.09566 2.07026 2.12692 1.94358 2.21237 2.06162 2.12461 2.09695 2.06206 2.12638 2.09475 2.07264 2.06960 2.14095 -0.00643 3.10993 1.81538 -1.30334 -2.30245 0.86201 -0.21941 2.94505 -1.20997 2.99937 0.94066 2.88069 0.80685 -1.25187 0.83398 -1.23987 2.98460 3.04625 -1.14537 0.95294 -1.06196 1.02961 3.12791 0.96909 3.06066 -1.12422 -3.12561 -0.00016 -0.00621 3.11924 3.12411 -0.02424 0.00498 3.13982 2.67521 -0.49312 -1.50863 1.60622 0.49910 -2.66924 0.00326 3.14061 -3.12216 0.01520 -0.00086 3.13888 -3.13579 0.00394 -3.14122 0.00109 0.00454 -3.13633 3.14004 -0.00227 0.00027 3.14114 0.00005 -0.00007 -0.00002 -0.00009 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00011 -0.00003 -0.00006 0.00000 0.00008 -0.00005 0.00002 0.00002 -0.00005 -0.00011 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 0.00009 -0.00015 0.00013 0.00004 -0.00001 0.00004 -0.00004 -0.00007 0.00002 0.00005 0.00000 0.00000 -0.00015 0.00010 0.00012 -0.00007 -0.00004 0.00014 0.00001 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00005 0.00007 0.00005 0.00000 -0.00005 -0.00007 0.00003 0.00004 -0.00005 0.00002 0.00003 -0.00005 -0.00006 0.00011 0.00009 0.00005 -0.00166 -0.00163 -0.00169 -0.00166 -0.00164 -0.00161 0.00015 0.00002 0.00019 0.00010 -0.00003 0.00014 0.00013 0.00000 0.00018 -0.00034 -0.00033 -0.00026 -0.00045 -0.00045 -0.00037 -0.00044 -0.00043 -0.00035 -0.00004 -0.00002 -0.00006 -0.00005 0.00003 0.00001 0.00006 0.00004 -0.00047 -0.00051 -0.00041 -0.00044 -0.00037 -0.00041 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 0.00000 0.00006 -0.00003 0.00003 0.00000 -0.00006 -0.00002 -0.00007 0.00007 -0.00008 0.00000 -0.00002 0.00005 0.00005 -0.00006 0.00000 0.00000 0.00002 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00014 0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00006 0.00006 0.00013 0.00013 0.00006 0.00006 0.00004 0.00006 0.00008 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00005 -0.00008 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00019 0.00010 0.00019 0.00010 -0.00013 -0.00004 -0.00013 -0.00004 -0.00037 -0.00036 -0.00041 -0.00041 -0.00040 -0.00040 -0.00011 -0.00001 -0.00002 0.00007 -0.00001 -0.00001 -0.00009 -0.00009 0.00026 -0.00003 0.00016 -0.00013 -0.00020 0.00009 -0.00020 0.00009 0.00017 -0.00020 -0.00003 -0.00008 0.00006 0.00013 -0.00011 0.00002 0.00002 -0.00003 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00023 -0.00013 0.00015 0.00000 0.00002 0.00004 -0.00008 -0.00010 0.00002 0.00007 0.00003 -0.00005 -0.00015 0.00009 0.00014 -0.00006 -0.00002 0.00015 0.00002 -0.00006 -0.00007 -0.00003 -0.00004 -0.00002 0.00005 -0.00002 -0.00004 0.00006 0.00007 0.00003 -0.00009 -0.00008 0.00003 0.00004 -0.00008 0.00004 0.00004 -0.00007 -0.00008 0.00014 0.00006 0.00002 -0.00160 -0.00157 -0.00156 -0.00154 -0.00158 -0.00155 0.00018 0.00008 0.00028 0.00007 -0.00003 0.00016 0.00014 0.00003 0.00023 -0.00042 -0.00041 -0.00033 -0.00046 -0.00045 -0.00038 -0.00045 -0.00044 -0.00037 0.00015 0.00008 0.00012 0.00005 -0.00009 -0.00003 -0.00006 -0.00001 -0.00084 -0.00088 -0.00082 -0.00085 -0.00077 -0.00080 -0.00010 0.00002 -0.00003 0.00009 -0.00001 0.00000 -0.00007 -0.00005 0.00025 0.00002 0.00013 -0.00010 -0.00020 0.00003 -0.00021 0.00002 2.66819 2.64890 1.88280 2.36434 2.89670 2.94042 2.92570 2.09108 2.68097 2.68396 2.86711 2.09656 2.08568 2.08978 2.08966 2.08624 2.67072 2.06986 2.66798 2.07124 2.65309 2.06705 2.65575 2.06730 1.90592 1.93801 1.96896 1.87897 1.92062 1.86408 1.88904 2.09794 2.11820 2.06683 1.96793 1.90975 1.94938 1.86582 1.90348 1.86269 1.93113 1.95264 1.93347 1.87621 1.88754 1.88032 2.11768 2.08082 2.08457 2.11722 2.09562 2.07033 2.12698 1.94361 2.21228 2.06155 2.12464 2.09699 2.06198 2.12642 2.09479 2.07257 2.06952 2.14109 -0.00637 3.10996 1.81378 -1.30492 -2.30401 0.86047 -0.22099 2.94350 -1.20978 2.99945 0.94094 2.88076 0.80681 -1.25170 0.83411 -1.23984 2.98483 3.04583 -1.14577 0.95261 -1.06242 1.02916 3.12754 0.96864 3.06022 -1.12458 -3.12545 -0.00008 -0.00609 3.11929 3.12402 -0.02427 0.00492 3.13981 2.67438 -0.49400 -1.50944 1.60537 0.49833 -2.67004 0.00315 3.14063 -3.12219 0.01529 -0.00087 3.13888 -3.13586 0.00389 -3.14097 0.00112 0.00467 -3.13643 3.13985 -0.00224 0.00006 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.004509 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.888085e-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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 10 24 10 5 6 7 14 8 9 10 15 16 17 18 19 11 20 12 21 13 22 13 23 1.4119 1.4018 0.9964 1.2512 1.5328 1.5559 1.5483 1.1065 1.4187 1.4203 1.5172 1.1094 1.1037 1.1059 1.1058 1.104 1.4133 1.0953 1.4118 1.0961 1.404 1.0938 1.4054 1.094 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 7 4 4 8 4 4 4 10 10 15 4 4 4 17 17 18 5 5 11 5 5 12 2 2 3 8 8 13 9 9 13 1 1 11 2 4 4 4 4 4 4 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 6 7 14 7 14 14 8 9 9 10 15 16 15 16 16 17 18 19 18 19 19 11 20 20 12 21 21 3 6 6 13 22 22 13 23 23 11 12 12 109.1883 111.0474 112.8043 107.6572 110.042 106.8016 108.2385 120.2087 121.3624 118.4164 112.7525 109.4232 111.6998 106.8981 109.0531 106.7275 110.647 111.8694 110.7784 107.5022 108.1522 107.7358 121.3364 119.2234 119.4338 121.3093 120.0722 118.6174 121.8633 111.3589 126.7597 118.1223 121.7311 120.1461 118.1472 121.8326 120.0201 118.7534 118.5791 122.6675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 24 24 6 6 7 7 14 14 5 5 5 7 7 7 14 14 14 5 5 5 6 6 6 14 14 14 4 4 9 9 4 4 8 8 4 4 15 15 16 16 5 5 20 20 5 5 21 21 8 8 22 22 9 9 23 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 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 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 8 9 8 9 8 9 10 15 16 10 15 16 10 15 16 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 2 3 2 3 2 3 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 -0.3684 178.1861 104.0139 -74.6761 -131.9206 49.3894 -12.5713 168.7388 -69.3259 171.8514 53.8959 165.0515 46.2289 -71.7266 47.7834 -71.0392 171.0053 174.5371 -65.6248 54.5992 -60.8458 58.9923 179.2162 55.525 175.3631 -64.4129 -179.084 -0.009 -0.3558 178.7191 178.9982 -1.3889 0.2854 179.8983 153.2784 -28.2539 -86.4379 92.0297 28.5963 -152.936 0.1866 179.9438 -178.8865 0.8707 -0.0492 179.8443 -179.6676 0.226 -179.9786 0.0627 0.2602 -179.6985 179.9112 -0.1301 0.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.10420319999997 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24FOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.051065 0.000000 6.452125 2.236642 0.000000 5.620044 3.698047 2.928880 0.000000 4.104213 4.152943 3.378584 1.516215 0.000000 6.310892 2.350578 2.463468 1.545258 2.503269 0.000000 6.386781 4.874341 4.355631 1.530251 2.534583 2.525555 0.000000 3.607893 4.409731 3.154817 2.514662 1.406276 3.351563 3.744239 0.000000 3.609462 4.923983 4.620317 2.549021 1.402301 3.308598 2.972275 2.427934 0.000000 6.441947 1.378327 1.208753 2.515456 3.109978 1.496777 3.832531 3.348538 4.141241 0.000000 2.349348 5.356180 4.288136 3.808848 2.435776 4.568849 4.895012 1.395329 2.814106 4.497615 0.000000 2.347840 5.793195 5.470773 3.833244 2.433991 4.538667 4.327585 2.812479 1.397870 5.123457 2.456461 0.000000 1.335113 5.952332 5.299785 4.284974 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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 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 1 F 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 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 1.13091 0.86138 1.02313 0.90485 1.16528 1.35250 1.43235 0.34230 0.46974 0.49161 1.13231 0.85942 0.95115 0.87541 1.22866 1.03797 1.19890 0.47208 0.24719 0.41152 1.13245 0.85923 0.97292 0.83398 1.06537 1.26486 1.08365 0.36948 0.43874 0.19648 1.17428 0.81411 0.72004 0.60669 0.85805 0.85952 0.91884 0.04648 0.04134 0.16637 1.17436 0.81395 0.75374 0.38891 0.88648 0.80007 0.91646 -0.09249 0.15439 -0.28946 1.17424 0.81413 0.72745 0.64917 0.91148 0.89237 0.88828 0.17309 0.12505 0.15894 1.17421 0.81429 0.72412 0.71196 0.92970 0.89306 0.90213 0.25559 0.17529 0.17802 1.17438 0.81400 0.75462 0.54436 0.90234 0.78081 0.94068 0.09729 0.20577 0.16360 1.17434 0.81402 0.75053 0.53688 0.89907 0.79624 0.93764 0.08384 0.20782 0.14914 1.17462 0.81393 0.81345 0.20234 0.73208 0.81848 0.90604 0.14585 0.09450 0.11106 1.17431 0.81411 0.74919 0.53813 0.91071 0.81468 0.92230 0.11462 0.24183 0.13001 1.17431 0.81412 0.74803 0.54134 0.91321 0.81201 0.92396 0.13155 0.22316 0.13414 1.17444 0.81398 0.78441 0.27523 0.72224 0.82415 0.98136 0.04016 0.15509 -0.09925 0.50723 0.24777 0.50375 0.24038 0.50319 0.23290 0.51466 0.26059 0.51648 0.27541 0.51214 0.25024 0.51278 0.21439 0.51923 0.24758 0.51269 0.23037 0.51320 0.23324 0.47233 0.15166 -2.3086 -0.5742 -1.1973 2.6632 -79.8267 -72.4921 -73.8262 -1.7589 0.7710 4.1640 -4.4451 2.8896 1.5555 -1.7589 0.7710 4.1640 -34.2515 43.1180 -21.6131 -16.5557 6.9444 3.2422 23.3231 10.8007 11.0618 -9.2981 -2312.8457 -615.6188 -552.4082 -81.3079 70.7516 -78.7024 -90.8950 124.8783 -120.1970 -439.4178 -437.7239 -198.3755 6.5144 -3.3812 -11.8449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.10420319999997 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24FOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.037966 0.000000 6.611091 2.320023 0.000000 5.757495 3.744913 2.958714 0.000000 4.224832 4.138802 3.420452 1.532837 0.000000 6.469861 2.411737 2.477846 1.555935 2.546295 0.000000 6.531862 4.947213 4.398320 1.548272 2.566399 2.543474 0.000000 3.705373 4.597169 3.369415 2.559417 1.418695 3.513497 3.739291 0.000000 3.703842 4.702479 4.573832 2.575462 1.420308 3.265321 3.082788 2.438797 0.000000 6.548964 1.401842 1.251200 2.559098 3.137576 1.517240 3.892622 3.558686 4.031212 0.000000 2.423115 5.485278 4.485723 3.868438 2.468906 4.722617 4.917963 1.413275 2.829898 4.670655 0.000000 2.422149 5.572825 5.456585 3.877878 2.468711 4.537265 4.432911 2.829401 1.411813 5.042006 2.465001 0.000000 1.411856 5.892377 5.387549 4.345648 2.812978 5.105114 5.161691 2.416397 2.416672 5.278671 1.403963 1.405383 0.000000 6.179062 4.041641 2.609214 1.106544 2.145456 2.154233 2.166558 2.599937 3.448323 2.674382 4.009206 4.609734 4.794342 0.000000 7.544052 2.860595 2.984541 2.190867 3.497455 1.109447 2.670985 4.472004 4.207928 2.124020 5.750933 5.544135 6.164964 2.556451 0.000000 6.290709 2.470652 3.294416 2.215618 2.773456 1.103691 2.907746 3.909396 2.988681 2.147896 4.909243 4.203032 4.994559 3.087989 1.775914 0.000000 7.600391 5.156354 4.594986 2.197171 3.520138 2.800310 1.105870 4.594973 4.144895 4.114751 5.867206 5.516903 6.215870 2.482588 2.471788 3.311098 0.000000 6.524329 5.091253 5.013259 2.212562 2.894338 2.803805 1.105806 4.247358 2.893661 4.277655 5.257621 4.226483 5.213306 3.102827 2.961518 2.734695 1.783619 0.000000 6.372024 5.872334 5.044084 2.197424 2.791684 3.512218 1.103985 3.749032 3.276208 4.728951 4.812130 4.449099 5.067121 2.541609 3.716961 3.896876 1.789534 1.784759 0.000000 4.590725 4.630927 2.904048 2.749537 2.174794 3.659822 4.015221 1.095322 3.431508 3.453679 2.172210 3.924603 3.410932 2.335380 4.481376 4.311294 4.673193 4.736459 4.025718 0.000000 4.580998 4.842390 5.066076 2.790796 2.186044 3.249315 2.862205 3.437719 1.096067 4.303278 3.925880 2.162613 3.406556 3.830928 4.023245 2.727512 3.861062 2.294606 3.206480 4.344859 0.000000 2.648598 6.129201 4.925618 4.753750 3.467231 5.587308 5.855402 2.195436 3.923555 5.328046 1.093848 3.447721 2.170280 4.705687 6.593233 5.859712 6.749915 6.283178 5.690356 2.526978 5.019444 0.000000 2.644337 6.270660 6.424631 4.768973 3.468145 5.313328 5.130153 3.923159 2.195282 5.896748 3.446733 1.093981 2.170321 5.591324 6.276947 4.801187 6.209925 4.721139 5.144481 5.018336 2.514006 4.335385 0.000000 7.341854 0.996350 2.392922 4.482745 4.773377 3.278296 5.788174 4.976279 5.417121 1.968758 5.767876 6.154366 6.286115 4.610204 3.701008 3.442464 5.984275 6.015458 6.659884 4.880142 5.680051 6.260006 6.881014 0.000000 1.2096334 0.4579709 0.3974791 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5050 NPrTT= 25957 LenC2= 4734 LenP2D= 16410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -636.901779866208 -636.913288914176 -0.011509047968 -637.097307606504 -0.184018692328 -637.062954307473 0.034353299031 -637.170585953207 -0.107631645735 -637.177831393362 -0.007245440155 -637.178316799627 -0.000485406265 -637.178439948542 -0.000123148915 -637.178443698833 -0.000003750291 -637.178602913036 -0.000159214203 -637.178603136824 -0.000000223788 -637.178603160441 -0.000000023617 -637.178603211043 -0.000000050602 -637.178603221184 -0.000000010142 -637.178603221540 -0.000000000355 -637.178603221616 -0.000000000076 -637.178603221633 -0.000000000017 -637.178603222 17 6.348115851426e+02 -3.041640292035e+03 9.947062953345e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.08256695e-01 -2.25908151e-01 -4.71065838e-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 9 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.055708264 0.023496598 -0.000529199 -0.012278387 0.021573768 -0.017993149 0.019620154 -0.019986842 0.062835593 -0.006123321 -0.006550637 0.007991101 -0.008311851 -0.005337443 0.006947175 -0.000103424 -0.009959994 -0.010146638 0.001009351 -0.006320783 -0.000481603 -0.003667860 -0.000824370 0.008027507 -0.002418685 -0.001312498 -0.006328635 -0.016980894 0.017407698 -0.043911096 0.001794637 0.001574099 0.002960029 -0.000257363 -0.000170050 -0.004258290 -0.035035994 -0.014395976 0.001252601 0.001884897 0.005281278 -0.009551279 0.001036544 0.001072321 0.003525036 -0.000792562 -0.000540784 0.005949266 -0.006189523 -0.001460680 0.000922773 -0.000444306 0.002339078 -0.006306330 0.003362105 -0.002717430 0.000606746 -0.000374001 -0.001150069 -0.000429491 -0.000906477 -0.001609394 -0.003025594 0.003792324 0.001769670 0.001393216 0.004187783 0.001452188 -0.001791282 0.001488588 -0.003629748 0.002341540 0.062835593 0.014109460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.190376558591 -637.190440531552 -0.000063972961 -637.190440600864 -0.000000069312 -637.190440741399 -0.000000140535 -637.190440863094 -0.000000121695 -637.190440876469 -0.000000013374 -637.190440877110 -0.000000000642 -637.190440877152 -0.000000000042 -637.190440877148 0.000000000005 -637.190440877 9 6.341188197000e+02 -3.018024246685e+03 9.833214664454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -24.269444 -18.816902 -18.773781 -10.045060 -9.988373 -9.925356 -9.924449 -9.921219 -9.918938 -9.918203 -9.917303 -9.914823 -9.896829 -1.096929 -1.022767 -0.942533 -0.794400 -0.749175 -0.690377 -0.684530 -0.656607 -0.584278 -0.566796 -0.554594 -0.516404 -0.480462 -0.459093 -0.444043 -0.430401 -0.421121 -0.416510 -0.401276 -0.388211 -0.387154 -0.378788 -0.368974 -0.353874 -0.347344 -0.340780 -0.325925 -0.310975 -0.305640 -0.304080 -0.296209 -0.282419 -0.240650 -0.238050 -0.218746 -0.058359 -0.049814 -0.039734 0.034064 0.048229 0.078249 0.087035 0.101069 0.103842 0.113389 0.125240 0.132803 0.142407 0.148895 0.155686 0.162993 0.172028 0.175442 0.184405 0.189355 0.212678 0.221253 0.226603 0.229543 0.250765 0.265579 0.284985 0.298268 0.298937 0.313899 0.317957 0.323180 0.330497 0.344311 0.354559 0.361346 0.366493 0.382393 0.389863 0.398828 0.405857 0.413619 0.432803 0.436253 0.448172 0.457725 0.469472 0.485271 0.493908 0.506071 0.514873 0.523516 0.579221 0.596188 0.608468 0.625580 0.642729 0.667894 0.684171 0.706495 0.742327 0.763359 0.793745 0.813611 0.859509 0.872180 0.880415 0.896606 0.905252 0.921617 0.933238 0.959348 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1.313240 1.557391 1.601589 1.839262 1.516204 1.566836 1.997413 1.770036 1.881354 1.941936 2.428270 1.615583 1.764788 2.215616 1.811186 2.203543 1.920099 2.178591 2.432343 1.720240 2.552023 2.105619 1.982588 1.821561 2.539932 2.704971 2.957658 2.804931 2.176013 2.455927 2.122079 2.173664 2.514868 2.648110 2.695662 2.698098 2.932496 2.770356 3.024960 3.320118 2.788121 2.974010 3.012489 2.845826 3.093146 2.809259 2.997781 2.940862 2.744587 2.984502 2.885886 2.896224 2.705023 2.755960 2.594821 2.641533 2.679034 2.748032 2.847735 2.964098 4.837881 5.202150 6.420736 57.408348 57.403699 57.407088 57.408603 57.403604 57.395901 57.396991 57.380313 57.396037 57.383591 105.854632 105.842232 135.434941 6.341188197000D+02 PT1453.800S 2018-04-10T15:42:54.000+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 F O O C C C C C C C C C C H H H H H H H H H H H -0.174047 -0.414618 -0.217164 -0.205724 0.493588 -0.514193 -0.758373 -0.377863 -0.349522 0.187647 -0.409900 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 F 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 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 1.13098 0.86133 1.02536 0.91682 1.14318 1.34660 1.42675 0.37422 0.48382 0.50019 1.13239 0.85935 0.95639 0.88827 1.23940 1.01735 1.18377 0.48906 0.23725 0.40854 1.13254 0.85916 0.97673 0.85468 1.04079 1.27618 1.05842 0.37908 0.45377 0.20991 1.17430 0.81410 0.72109 0.61607 0.84696 0.85267 0.92630 0.05290 0.04635 0.17254 1.17441 0.81398 0.75364 0.40866 0.87916 0.78956 0.91147 -0.08723 0.15541 -0.31173 1.17426 0.81415 0.72870 0.65010 0.90692 0.88219 0.89456 0.16242 0.11453 0.16304 1.17425 0.81431 0.72364 0.71359 0.92467 0.88274 0.89786 0.24051 0.16999 0.18406 1.17441 0.81404 0.75475 0.55620 0.88890 0.77814 0.93959 0.10583 0.22324 0.15827 1.17438 0.81404 0.75064 0.55011 0.88989 0.78840 0.93564 0.10597 0.21136 0.14147 1.17472 0.81394 0.81351 0.23736 0.70973 0.81764 0.88202 0.16318 0.09421 0.09715 1.17435 0.81413 0.75031 0.54267 0.90233 0.80453 0.92379 0.11301 0.23093 0.11330 1.17434 0.81413 0.74930 0.54887 0.90124 0.80563 0.92493 0.11431 0.22631 0.12222 1.17455 0.81399 0.78147 0.33017 0.69826 0.81011 0.97339 0.04072 0.16610 -0.10431 0.51429 0.23788 0.50514 0.24796 0.50808 0.23776 0.51069 0.27260 0.51199 0.28029 0.50964 0.25403 0.51343 0.22895 0.51625 0.25324 0.50973 0.23518 0.51009 0.23781 0.47280 0.14894 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 F O O C C C C C C C C C C H H H H H H H H H H H -0.209250 -0.411761 -0.241246 -0.223296 0.512675 -0.490870 -0.725635 -0.393368 -0.361909 0.196539 -0.369354 -0.381285 0.315550 0.247838 0.246897 0.254154 0.216708 0.207720 0.236333 0.257618 0.230504 0.255085 0.252098 0.378257 0.00000 -1.00286007e+00 -3.35640266e-01 -4.88714026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5490 -0.8531 -1.2422 2.9611 -81.7056 -72.4955 -74.1764 -2.0224 2.1404 2.7749 -5.5798 3.6303 1.9495 -2.0224 2.1404 2.7749 -43.1704 40.9894 -19.4985 -19.1142 2.9648 2.7297 27.7135 7.3177 11.6922 -9.7163 -2398.1490 -649.8497 -531.3564 -95.2754 68.3681 -94.1196 -64.9151 109.2603 -106.0004 -458.2326 -455.2511 -210.1451 5.9768 -9.8433 -4.5419 0 -637.1904409 6.233E-9 2.586E-5 -4.1484312,2.6990517,1.4493796,-1.5035742,1.5913645,2.0630549 C01 [X(C10H11F1O2)] -1.0028601 -0.3356403 -0.488714 @ 0.000050109 0.000022810 0.000004667 0.000022518 -0.000068527 0.000057955 -0.000017953 -0.000011925 -0.000085587 -0.000002900 -0.000042374 -0.000021924 0.000025780 0.000028602 -0.000011111 -0.000012387 0.000035848 0.000030904 0.000004134 0.000037279 0.000006499 -0.000014003 -0.000016300 0.000005868 -0.000012497 -0.000011414 0.000001952 -0.000005381 0.000054879 0.000050591 0.000030418 0.000019246 0.000014309 0.000035861 0.000018913 -0.000007963 -0.000094446 -0.000027069 0.000004087 0.000001297 -0.000013943 -0.000000054 0.000000374 -0.000005069 -0.000014629 -0.000002215 -0.000009349 -0.000008846 0.000008501 -0.000005300 -0.000008682 0.000003679 -0.000005647 -0.000003282 0.000004640 -0.000003802 -0.000009528 -0.000004377 -0.000004474 -0.000002834 -0.000002905 0.000006406 0.000005673 -0.000006729 -0.000003291 -0.000002146 -0.000003938 0.000009745 0.000010502 -0.000007579 -0.000005244 -0.000016420 171.10420319999997 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24FOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291915 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.10420319999997 0 1 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24FOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7124.inp" -scrdir="/scratch/" chk=000291915-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000139 0.000053 0.105560 0.035191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.587799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.3935227161 152 356 152 48 48 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 0 171.10420319999997 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24FOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.037966 0.000000 6.611091 2.320022 0.000000 5.757495 3.744913 2.958714 0.000000 4.224832 4.138802 3.420452 1.532836 0.000000 6.469861 2.411737 2.477846 1.555935 2.546295 0.000000 6.531863 4.947213 4.398321 1.548272 2.566399 2.543474 0.000000 3.705373 4.597169 3.369415 2.559417 1.418695 3.513497 3.739291 0.000000 3.703842 4.702479 4.573832 2.575463 1.420308 3.265321 3.082789 2.438797 0.000000 6.548964 1.401842 1.251200 2.559097 3.137576 1.517240 3.892622 3.558686 4.031212 0.000000 2.423115 5.485279 4.485723 3.868437 2.468906 4.722617 4.917963 1.413275 2.829898 4.670655 0.000000 2.422149 5.572825 5.456585 3.877878 2.468711 4.537266 4.432911 2.829401 1.411812 5.042006 2.465001 0.000000 1.411857 5.892377 5.387549 4.345648 2.812978 5.105114 5.161691 2.416397 2.416672 5.278671 1.403963 1.405383 0.000000 6.179062 4.041641 2.609214 1.106543 2.145456 2.154233 2.166558 2.599936 3.448323 2.674383 4.009206 4.609734 4.794342 0.000000 7.544052 2.860595 2.984541 2.190867 3.497455 1.109447 2.670985 4.472004 4.207928 2.124020 5.750933 5.544135 6.164964 2.556451 0.000000 6.290709 2.470652 3.294415 2.215618 2.773455 1.103690 2.907747 3.909395 2.988682 2.147895 4.909242 4.203033 4.994559 3.087989 1.775913 0.000000 7.600391 5.156354 4.594986 2.197171 3.520137 2.800310 1.105869 4.594972 4.144895 4.114751 5.867205 5.516903 6.215870 2.482588 2.471788 3.311098 0.000000 6.524329 5.091253 5.013258 2.212563 2.894337 2.803805 1.105806 4.247358 2.893661 4.277655 5.257620 4.226482 5.213305 3.102826 2.961518 2.734696 1.783619 0.000000 6.372024 5.872335 5.044084 2.197424 2.791684 3.512218 1.103985 3.749032 3.276209 4.728951 4.812130 4.449100 5.067121 2.541609 3.716961 3.896877 1.789534 1.784759 0.000000 4.590725 4.630926 2.904048 2.749537 2.174794 3.659822 4.015221 1.095322 3.431508 3.453678 2.172210 3.924603 3.410931 2.335380 4.481376 4.311293 4.673193 4.736459 4.025718 0.000000 4.580999 4.842390 5.066076 2.790795 2.186043 3.249315 2.862204 3.437718 1.096067 4.303277 3.925880 2.162613 3.406557 3.830927 4.023244 2.727512 3.861061 2.294605 3.206480 4.344858 0.000000 2.648599 6.129200 4.925617 4.753750 3.467231 5.587308 5.855402 2.195436 3.923554 5.328045 1.093848 3.447721 2.170280 4.705687 6.593233 5.859711 6.749915 6.283177 5.690356 2.526977 5.019444 0.000000 2.644337 6.270661 6.424631 4.768974 3.468145 5.313329 5.130154 3.923159 2.195282 5.896749 3.446733 1.093982 2.170322 5.591325 6.276948 4.801188 6.209926 4.721139 5.144482 5.018336 2.514007 4.335386 0.000000 7.341854 0.996350 2.392922 4.482745 4.773377 3.278296 5.788175 4.976279 5.417121 1.968758 5.767876 6.154366 6.286115 4.610205 3.701008 3.442464 5.984275 6.015458 6.659884 4.880142 5.680050 6.260006 6.881015 0.000000 C10H11FO2 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 0 171.10420319999997 AuxInfo=1/0/N:7,8,9,11,12,6,4,5,13,10,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1/rA:24FOO1CC3CCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s3s6;s8;s9;s1s11s12;s4;s6;s6;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2096334 0.4579709 0.3974791 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= 5050 NPrTT= 25957 LenC2= 4734 LenP2D= 16410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.84D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -636.921139444028 -636.892843176916 0.028296267113 -637.085999423968 -0.193156247052 -636.931164339165 0.154835084803 -637.166004178186 -0.234839839021 -637.188374120741 -0.022369942555 -637.190199689481 -0.001825568741 -637.190325552884 -0.000125863403 -637.190335034743 -0.000009481859 -637.190378156316 -0.000043121573 -637.190377975144 0.000000181172 -637.190378423314 -0.000000448171 -637.190378431803 -0.000000008488 -637.190378439886 -0.000000008083 -637.190378440633 -0.000000000747 -637.190378440692 -0.000000000058 -637.190378440716 -0.000000000024 -637.190378441 17 6.341192052721e+02 -3.018024867684e+03 9.833217612552e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408882. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 1.90D+02 8.54D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 5.79D+01 3.39D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 4.04D-01 6.24D-02. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 1.63D-04 1.62D-03. 46 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.64D-08 2.11D-05. 6 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 2.39D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 8.59D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 341 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.235 13.352 99.737 4.581 -12.948 99.057 213.343 35.756 164.223 14.943 -45.107 213.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT953.400S 2018-04-10T15:47:03.000+02:00 -24.26944 -18.81691 -18.77378 -10.04505 -9.98837 -9.92535 -9.92443 -9.92120 -9.91893 -9.91819 -9.91730 -9.91481 -9.89682 -1.09693 -1.02277 -0.94254 -0.79440 -0.74917 -0.69037 -0.68453 -0.65660 -0.58427 -0.56679 -0.55459 -0.51640 -0.48046 -0.45909 -0.44404 -0.43040 -0.42112 -0.41651 -0.40127 -0.38821 -0.38715 -0.37878 -0.36897 -0.35387 -0.34734 -0.34078 -0.32592 -0.31097 -0.30563 -0.30408 -0.29621 -0.28242 -0.24065 -0.23805 -0.21874 -0.05835 -0.04981 -0.03973 0.03406 0.04823 0.07826 0.08704 0.10108 0.10385 0.11339 0.12524 0.13282 0.14242 0.14891 0.15570 0.16300 0.17204 0.17545 0.18442 0.18937 0.21271 0.22127 0.22666 0.22957 0.25081 0.26563 0.28501 0.29829 0.29897 0.31392 0.31798 0.32319 0.33051 0.34431 0.35460 0.36135 0.36652 0.38241 0.38988 0.39887 0.40587 0.41364 0.43282 0.43627 0.44818 0.45773 0.46948 0.48530 0.49392 0.50607 0.51489 0.52353 0.57922 0.59620 0.60848 0.62560 0.64271 0.66790 0.68415 0.70651 0.74233 0.76340 0.79375 0.81365 0.85952 0.87219 0.88043 0.89661 0.90526 0.92161 0.93324 0.95936 0.96966 0.99832 1.01496 1.03677 1.06238 1.08251 1.10100 1.11737 1.12614 1.17588 1.19973 1.24219 1.26183 1.35245 1.37412 1.47673 1.57801 1.69343 1.93188 22.27879 22.38350 22.49484 22.56107 22.57802 22.61779 22.63899 22.67205 22.68614 22.76930 41.44793 41.52769 52.99394 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 F O O C C C C C C C C C C H H H H H H H H H H H -0.209246 -0.411793 -0.241299 -0.223138 0.513047 -0.491019 -0.725638 -0.393590 -0.361925 0.196698 -0.369342 -0.381247 0.315442 0.247799 0.246884 0.254138 0.216693 0.207688 0.236311 0.257645 0.230474 0.255081 0.252085 0.378252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O O C C C C C C C C C C -0.209246 -0.033541 -0.241299 0.024661 0.513047 0.010003 -0.064946 -0.135945 -0.131451 0.196698 -0.114261 -0.129161 0.315442 0.00000 9.61599111e-01 5.66831605e-01 -3.33241409e-01 1.25235361e+02 1.33522458e+01 9.97372095e+01 4.58052612e+00 -1.29478981e+01 9.90573078e+01 -9.3972 -0.0007 -0.0007 -0.0002 1.8390 7.4457 24.7033 31.7509 51.5747 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 24.2471 31.7430 51.5564 104.4698 147.4249 190.1470 231.5618 233.7493 273.1664 354.8904 377.2232 411.0669 417.0092 448.2754 514.1803 518.2151 543.2989 596.9222 629.5906 653.5834 690.9370 728.0039 805.6245 816.3931 834.2257 851.5893 903.9614 934.2434 943.3419 958.6600 1005.4286 1024.4570 1047.1488 1076.9614 1110.2282 1121.1472 1155.5270 1180.3122 1197.0831 1214.6315 1252.6349 1288.3542 1295.9819 1328.8458 1359.0125 1388.5952 1395.4365 1413.4121 1435.2781 1475.3171 1480.4271 1495.4140 1602.0724 1611.5961 1662.0888 2979.3866 2987.3554 3010.5216 3066.8813 3073.1362 3087.0207 3132.5515 3144.2748 3171.6800 3175.4812 3506.8955 3.8811 7.7179 10.3316 4.1292 3.8601 3.7897 1.5140 1.9645 3.6655 5.1380 5.5592 2.9400 4.3361 3.4937 2.2763 3.3761 2.5347 3.5508 6.7945 1.4931 3.5111 3.5104 5.7679 1.2573 1.6003 3.1079 1.9368 1.9870 1.4237 1.3696 2.9337 1.7366 2.0600 2.1460 1.8500 1.7461 1.5041 1.3393 1.7681 2.2913 1.4618 1.3558 1.4414 1.9669 1.7461 4.3282 1.2511 2.3316 1.1007 1.0596 1.0884 2.4029 7.4600 6.4627 8.3788 1.0364 1.0644 1.0846 1.0979 1.0964 1.0997 1.0891 1.0900 1.0953 1.0963 1.0638 0.0013 0.0046 0.0162 0.0266 0.0494 0.0807 0.0478 0.0632 0.1612 0.3813 0.4661 0.2927 0.4443 0.4136 0.3546 0.5342 0.4408 0.7454 1.5868 0.3758 0.9876 1.0962 2.2056 0.4937 0.6562 1.3279 0.9325 1.0218 0.7465 0.7416 1.7473 1.0739 1.3309 1.4665 1.3435 1.2931 1.1833 1.0993 1.4929 1.9917 1.3514 1.3259 1.4264 2.0463 1.9000 4.9171 1.4354 2.7443 1.3359 1.3589 1.4054 3.1659 11.2812 9.8896 13.6377 5.4203 5.5966 5.7918 6.0845 6.1006 6.1744 6.2967 6.3489 6.4919 6.5135 7.7085 0.3108 1.0763 1.5386 0.0645 2.5826 0.4346 0.5890 0.6999 1.2222 4.4863 0.9053 0.0683 3.1022 3.7204 8.8171 33.4153 54.8569 16.3554 0.4659 92.6085 49.7606 5.5358 12.8094 0.8399 62.9359 3.7936 26.3557 8.1889 0.8540 0.7711 15.0693 41.8572 135.0364 65.4944 11.9062 45.9129 36.0803 0.3644 29.3877 19.4974 2.9533 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