Gaussian 09 GINC-KIMIK2062 CBGUSER 000129896 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,4,6,5,8,7,9,10,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s8;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31540.inp" -scrdir="/scratch/" chk=000129896.chk nprocshared=4 mem=3GB #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 000129896 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 9 10 7 10 22 5 6 12 13 7 14 15 8 16 17 18 19 9 20 21 23 11 24 25 26 1.2268 1.2282 1.4374 1.3886 1.0159 1.5292 1.5316 1.0967 1.0968 1.524 1.0972 1.0972 1.5255 1.0974 1.0975 1.0957 1.0952 1.5062 1.0948 1.095 1.1031 1.5053 1.0935 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 7 7 10 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 6 6 6 9 9 20 1 1 8 2 2 3 10 10 10 24 24 25 3 3 3 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 22 22 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 8 23 23 3 11 11 24 25 26 25 26 26 123.4292 117.6246 118.9461 111.2724 109.7222 109.5792 109.4008 109.5736 107.2029 111.3443 109.8546 109.656 109.6569 109.6324 106.5802 112.3646 109.3961 109.1943 109.4847 109.678 106.5529 111.5647 108.9672 107.2393 110.3879 110.4794 108.0836 111.4003 110.7786 110.4777 108.0011 107.6418 108.4198 123.2832 121.113 115.6001 125.6322 121.8486 112.5104 109.6645 109.4322 110.343 109.2719 108.6291 109.4802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 10 10 10 22 22 22 7 7 22 22 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 20 20 21 21 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 10 10 10 10 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 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 18 19 5 18 19 2 11 2 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 3 18 19 3 18 19 3 18 19 9 20 21 9 20 21 9 20 21 1 23 1 23 1 23 24 25 26 24 25 26 90.0018 -32.1343 -148.8981 -89.8754 147.9885 31.2248 0.0015 178.9323 179.8771 -1.1921 178.4259 -59.8997 56.9173 57.2113 178.8858 -64.2972 -60.2386 61.4359 178.2529 178.7626 56.9429 -59.3136 -59.835 178.3452 62.0888 57.4238 -64.396 179.3476 -179.6273 -58.313 61.1785 58.5835 179.8977 -60.6107 -58.105 63.2093 -177.2992 177.6441 -62.1099 58.0523 -60.5866 59.6594 179.8216 55.9958 176.2417 -63.596 3.2655 -177.4293 -118.6038 60.7014 124.5258 -56.1691 -14.0784 105.7718 -133.7009 166.9446 -73.2052 47.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 23281 LenC2= 4176 LenP2D= 14125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.79D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00205 0.00264 0.00358 0.00447 0.00540 0.00979 0.01235 0.01997 0.03516 0.03525 0.03541 0.03648 0.03964 0.04340 0.04734 0.04824 0.04873 0.04898 0.05182 0.05588 0.06826 0.07051 0.08304 0.08338 0.08350 0.09782 0.09911 0.12146 0.12173 0.12217 0.12991 0.13436 0.15794 0.16062 0.16127 0.16256 0.16541 0.21177 0.21671 0.21867 0.21939 0.22113 0.22253 0.23040 0.24489 0.26875 0.29335 0.29720 0.30101 0.30358 0.31362 0.32302 0.33433 0.33944 0.33963 0.33988 0.34014 0.34037 0.34090 0.34128 0.34168 0.34213 0.34345 0.34405 0.34521 0.36163 0.41771 0.45570 0.48511 0.79242 0.92521 RFO step: Lambda=-7.27956211D-09. 1 2 3 0.00127827 0.00000125 0.00000000 0.00000091 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A42 A43 A44 A45 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 D57 D58 2.37042 2.39842 2.78109 2.62448 1.92924 2.91964 2.91811 2.09745 2.09935 2.92188 2.09758 2.09215 2.90884 2.09215 2.09183 2.08730 2.09462 2.86920 2.10320 2.10191 2.12129 2.88656 2.08542 2.08560 2.08660 2.13557 2.06962 2.07650 1.96624 1.90396 1.91003 1.91381 1.91024 1.85630 1.95614 1.90913 1.91737 1.91677 1.89732 1.86486 1.96375 1.92068 1.91843 1.90536 1.90564 1.84619 1.97544 1.85282 1.90818 1.91907 1.91890 1.88651 2.00590 1.93905 1.94044 1.86881 1.87366 1.82540 2.18140 2.10150 2.00028 2.13495 2.13228 2.01593 1.90233 1.90213 1.98510 1.87040 1.90062 1.89990 1.84721 -0.25949 -2.29059 -1.23513 2.94136 0.91026 0.02894 -3.11793 3.11106 -0.03582 -3.11838 -0.98820 1.05359 1.03527 -3.11774 -1.07595 -0.98907 1.14110 -3.10030 -3.12014 1.03408 -0.99242 -0.99618 -3.12514 1.13154 1.03386 -1.09510 -3.12161 -3.12323 -1.05454 1.02052 1.03414 3.10283 -1.10530 -1.00047 1.06822 -3.13991 -3.10768 -0.98251 1.04279 -0.97006 1.15511 -3.10278 1.04055 -3.11747 -1.09217 0.02283 -3.12125 -2.14000 0.99911 2.19120 -0.95288 -1.01074 1.02515 -3.13492 2.13612 -2.11117 0.01194 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00009 -0.00012 -0.00001 0.00007 0.00000 0.00001 0.00007 -0.00008 0.00010 -0.00010 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00008 -0.00004 -0.00001 0.00012 -0.00012 0.00011 -0.00004 -0.00004 -0.00156 -0.00160 -0.00158 -0.00110 -0.00114 -0.00112 0.00021 0.00002 -0.00025 -0.00044 0.00043 0.00044 0.00043 0.00045 0.00046 0.00045 0.00044 0.00045 0.00044 0.00013 0.00014 0.00017 0.00012 0.00012 0.00015 0.00012 0.00012 0.00015 0.00002 0.00011 0.00015 0.00000 0.00009 0.00013 0.00002 0.00011 0.00015 -0.00058 -0.00037 -0.00039 -0.00062 -0.00042 -0.00043 -0.00062 -0.00041 -0.00043 -0.00084 -0.00081 -0.00102 -0.00099 -0.00102 -0.00099 0.00178 0.00197 0.00192 0.00197 0.00216 0.00212 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00006 0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00008 -0.00002 0.00004 -0.00002 0.00005 -0.00004 0.00006 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00006 0.00000 -0.00097 -0.00089 -0.00094 -0.00095 -0.00087 -0.00092 -0.00009 -0.00006 -0.00011 -0.00008 -0.00023 -0.00024 -0.00018 -0.00021 -0.00021 -0.00016 -0.00023 -0.00023 -0.00017 -0.00021 -0.00019 -0.00023 -0.00022 -0.00020 -0.00024 -0.00023 -0.00021 -0.00025 0.00016 0.00012 0.00011 0.00013 0.00009 0.00007 0.00013 0.00009 0.00008 -0.00052 -0.00042 -0.00039 -0.00054 -0.00044 -0.00041 -0.00052 -0.00042 -0.00039 -0.00054 -0.00046 -0.00063 -0.00055 -0.00065 -0.00057 0.00013 0.00006 0.00005 0.00011 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00008 0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00004 0.00005 -0.00002 -0.00004 -0.00005 0.00002 -0.00002 -0.00005 0.00004 0.00002 0.00000 0.00001 0.00002 0.00008 -0.00010 -0.00009 0.00005 0.00003 -0.00001 0.00012 -0.00012 0.00016 -0.00016 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00007 -0.00004 -0.00001 0.00008 -0.00010 0.00007 0.00002 -0.00004 -0.00253 -0.00249 -0.00252 -0.00205 -0.00201 -0.00204 0.00012 -0.00005 -0.00036 -0.00052 0.00019 0.00020 0.00025 0.00024 0.00024 0.00029 0.00021 0.00021 0.00026 -0.00008 -0.00006 -0.00007 -0.00010 -0.00008 -0.00009 -0.00011 -0.00008 -0.00009 0.00018 0.00024 0.00026 0.00012 0.00018 0.00020 0.00015 0.00021 0.00022 -0.00110 -0.00079 -0.00078 -0.00116 -0.00086 -0.00084 -0.00114 -0.00083 -0.00082 -0.00138 -0.00127 -0.00165 -0.00154 -0.00167 -0.00156 0.00191 0.00203 0.00197 0.00208 0.00220 0.00213 2.37042 2.39841 2.78112 2.62447 1.92924 2.91963 2.91812 2.09745 2.09936 2.92188 2.09758 2.09215 2.90884 2.09216 2.09182 2.08730 2.09460 2.86921 2.10316 2.10196 2.12130 2.88658 2.08540 2.08562 2.08661 2.13550 2.06964 2.07654 1.96622 1.90397 1.91006 1.91378 1.91025 1.85630 1.95618 1.90918 1.91735 1.91672 1.89726 1.86489 1.96373 1.92063 1.91848 1.90538 1.90564 1.84620 1.97545 1.85290 1.90808 1.91899 1.91895 1.88654 2.00589 1.93916 1.94031 1.86898 1.87350 1.82542 2.18141 2.10150 2.00027 2.13492 2.13236 2.01590 1.90232 1.90221 1.98500 1.87046 1.90063 1.89986 1.84469 -0.26197 -2.29311 -1.23718 2.93935 0.90821 0.02906 -3.11798 3.11070 -0.03634 -3.11818 -0.98800 1.05383 1.03551 -3.11749 -1.07566 -0.98886 1.14132 -3.10003 -3.12022 1.03403 -0.99249 -0.99627 -3.12521 1.13145 1.03376 -1.09518 -3.12170 -3.12305 -1.05430 1.02077 1.03426 3.10301 -1.10510 -1.00032 1.06843 -3.13968 -3.10878 -0.98331 1.04201 -0.97122 1.15425 -3.10362 1.03941 -3.11830 -1.09299 0.02145 -3.12252 -2.14165 0.99757 2.18953 -0.95444 -1.00883 1.02718 -3.13295 2.13820 -2.10897 0.01408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.006315 0.001278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.823369e-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 R25 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 9 10 7 10 22 5 6 12 13 7 14 15 8 16 17 18 19 9 20 21 23 11 24 25 26 1.2544 1.2692 1.4717 1.3888 1.0209 1.545 1.5442 1.1099 1.1109 1.5462 1.11 1.1071 1.5393 1.1071 1.107 1.1046 1.1084 1.5183 1.113 1.1123 1.1225 1.5275 1.1036 1.1037 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 7 7 10 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 6 6 6 9 9 20 1 1 8 2 2 3 10 10 10 24 24 25 3 3 3 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 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 22 22 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 9 20 21 20 21 21 8 23 23 3 11 11 24 25 26 25 26 26 122.3594 118.5803 118.975 112.6573 109.0889 109.4368 109.6533 109.4488 106.3582 112.0787 109.3852 109.857 109.8226 108.7083 106.8488 112.5148 110.047 109.9182 109.169 109.1854 105.7788 113.1841 106.1586 109.3307 109.9547 109.9449 108.0892 114.9294 111.0992 111.1788 107.0751 107.3527 104.588 124.9851 120.4069 114.6078 122.3239 122.1709 115.5045 108.9953 108.984 113.7381 107.1658 108.8974 108.8564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 10 10 10 22 22 22 7 7 22 22 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 20 20 21 21 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 7 7 7 7 7 7 10 10 10 10 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 8 8 8 9 9 9 9 9 9 11 11 11 11 11 5 18 19 5 18 19 2 11 2 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 3 18 19 3 18 19 3 18 19 9 20 21 9 20 21 9 20 21 1 23 1 23 1 23 24 25 26 24 25 105.8374 -14.8675 -131.241 -70.7677 168.5274 52.1539 1.6582 -178.6444 178.2504 -2.0521 -178.6698 -56.6195 60.3661 59.3167 -178.6331 -61.6475 -56.6698 65.3805 -177.634 -178.7709 59.2487 -56.8617 -57.0767 -179.0571 64.8325 59.2359 -62.7445 -178.8549 -178.9478 -60.4206 58.4713 59.2519 177.7792 -63.3289 -57.3225 61.2047 -179.9034 -178.057 -56.2939 59.7474 -55.5805 66.1827 -177.7761 59.6191 -178.6178 -62.5765 1.3079 -178.8343 -122.6131 57.2448 125.5463 -54.5959 -57.9112 58.7369 -179.6177 122.3908 -120.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,4,6,5,8,7,9,10,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s8;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.080501 0.000000 7.551729 2.328970 0.000000 4.288828 4.702329 3.798717 0.000000 5.145434 3.567396 2.449324 1.529195 0.000000 2.765317 5.711520 4.975390 1.531559 2.526562 0.000000 6.596759 2.903068 1.437449 2.521400 1.523995 3.881905 0.000000 2.408742 6.974337 6.299626 2.539859 3.892630 1.525517 5.061146 0.000000 1.226824 8.049801 7.479591 3.873797 5.030950 2.504561 6.352478 1.506244 0.000000 8.179208 1.228226 1.388636 4.661885 3.314205 5.729300 2.488752 7.080727 8.184168 0.000000 9.334817 2.392798 2.407204 6.008462 4.563751 6.996232 3.782691 8.411690 9.449412 1.505259 0.000000 4.719620 4.530996 4.078115 1.096720 2.161744 2.159715 2.741450 2.779544 4.159393 4.740143 6.194928 0.000000 4.734863 5.368463 4.095781 1.096816 2.159991 2.161996 2.763343 2.763340 4.174393 5.168869 6.453376 1.765595 0.000000 5.126987 4.222998 2.697763 2.163768 1.097173 2.768358 2.156685 4.181475 5.164931 3.707789 4.694417 3.069653 2.502628 0.000000 5.078187 3.113534 2.693772 2.161290 1.097243 2.741614 2.156423 4.175041 5.126718 3.104487 4.348511 2.520664 3.066635 1.759202 0.000000 2.702857 6.123536 5.092616 2.160189 2.738502 1.097438 4.166634 2.156020 2.751603 5.949600 7.065337 3.064536 2.517581 2.524548 3.038029 0.000000 2.680472 5.422356 5.092534 2.157645 2.754288 1.097498 4.159263 2.158532 2.718479 5.599471 6.851024 2.496645 3.064523 3.105077 2.512485 1.759308 0.000000 6.885841 2.614864 2.071390 2.758546 2.164850 4.174145 1.095698 5.190922 6.533692 2.632369 4.070429 2.522786 3.102058 3.069111 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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 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 -18.76758 -18.72609 -14.01693 -9.99205 -9.98654 -9.92634 -9.90649 -9.89137 -9.89091 -9.89078 -9.88833 -0.97596 -0.95770 -0.84936 -0.74201 -0.70802 -0.67510 -0.63114 -0.57624 -0.53495 -0.52868 -0.50251 -0.45783 -0.44178 -0.43027 -0.41470 -0.40817 -0.40454 -0.38504 -0.36954 -0.36121 -0.35280 -0.33872 -0.33248 -0.32731 -0.31746 -0.30178 -0.29756 -0.29679 -0.28526 -0.21205 -0.20512 -0.19756 -0.07011 -0.00635 0.04912 0.07721 0.09034 0.09888 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2.155953 1.103653 6.982903 7.282537 5.853866 5.446294 8.317972 8.040774 4.537301 5.024857 9.721613 9.512503 3.362789 11.632914 1.776177 0.000000 9.881690 3.370199 2.581468 6.342296 4.849695 7.351139 4.052564 8.788450 9.904014 2.215948 1.104183 6.660872 6.664934 4.792695 4.769804 7.331536 7.305920 4.505881 4.542739 9.055015 9.053419 2.250048 10.925866 1.796206 1.795826 0.000000 3.4829765 0.2633605 0.2601291 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 23281 LenC2= 4126 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.046961115463 -517.977758795768 0.069202319695 -518.268187892648 -0.290429096881 -518.302208498022 -0.034020605373 -518.368660583832 -0.066452085810 -518.372587706886 -0.003927123054 -518.373306498376 -0.000718791491 -518.373364494573 -0.000057996197 -518.373367545138 -0.000003050565 -518.373230096102 0.000137449036 -518.373230179783 -0.000000083681 -518.373230165329 0.000000014454 -518.373230191890 -0.000000026562 -518.373230195499 -0.000000003609 -518.373230195572 -0.000000000072 -518.373230195580 -0.000000000009 -518.373230195578 0.000000000002 -518.373230196 17 5.165216861811e+02 -2.381598971534e+03 7.609360750627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72049616e-02 1.68335128e+00 -8.92686825e-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 25 26 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001722462 -0.037114495 -0.019946153 0.019426085 -0.011009174 0.050434819 -0.014984264 -0.004317471 0.000876288 0.002713661 -0.006091611 -0.003716513 0.005785561 0.002832014 0.004171932 -0.004348634 0.005250834 0.001228240 0.005384708 0.002302501 0.001487579 -0.002284992 -0.010944932 -0.003285075 -0.000499127 0.026909274 0.012479208 -0.010790978 0.013130672 -0.043788870 -0.005490117 -0.005197642 -0.004240516 -0.001431539 0.001743196 0.007877189 0.000923398 0.008494180 -0.002401948 0.000724319 -0.000464414 -0.007548351 -0.002248539 -0.004942330 0.003094419 0.001095838 -0.002282390 -0.005426383 0.000381979 -0.005523231 0.001213138 -0.000286688 -0.000192680 0.006332099 0.004106799 0.008482990 -0.000656589 0.002414761 0.010330859 -0.000539688 0.000614713 0.005798384 0.008959178 -0.002784539 -0.001419677 -0.003293049 0.010798751 0.003822188 0.004736845 -0.002279922 -0.002330450 0.002249811 -0.007099136 0.003921562 -0.001993128 -0.001564561 -0.001188156 -0.008304483 0.050434819 0.011072786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.383443435047 -518.383500039812 -0.000056604764 -518.383423751384 0.000076288428 -518.383423670708 0.000000080676 -518.383423844520 -0.000000173812 -518.383423882287 -0.000000037767 -518.383423885511 -0.000000003224 -518.383423885687 -0.000000000176 -518.383423885726 -0.000000000040 -518.383423885722 0.000000000005 -518.383423886 10 5.158101289968e+02 -2.356649374818e+03 7.488654939354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.770665 -18.723820 -14.025427 -9.997696 -9.993141 -9.931773 -9.916521 -9.901516 -9.901364 -9.900592 -9.899574 -0.961439 -0.937674 -0.839685 -0.739597 -0.704871 -0.672528 -0.633080 -0.577038 -0.532523 -0.531126 -0.503518 -0.455213 -0.437236 -0.428568 -0.413608 -0.407334 -0.397718 -0.383957 -0.368626 -0.358810 -0.355651 -0.335924 -0.332909 -0.322703 -0.317401 -0.302682 -0.300765 -0.295668 -0.287875 -0.213251 -0.207773 -0.196420 -0.077702 -0.015217 0.048983 0.073408 0.082514 0.095310 0.106231 0.110557 0.120864 0.132583 0.135897 0.138776 0.149660 0.152476 0.160845 0.167173 0.171824 0.178372 0.181663 0.194728 0.198295 0.213653 0.229181 0.233236 0.236243 0.247020 0.251972 0.265396 0.267859 0.276994 0.294844 0.301897 0.315514 0.326305 0.335029 0.345436 0.351528 0.370344 0.379681 0.393342 0.401329 0.419106 0.431206 0.438735 0.472884 0.484272 0.500560 0.513124 0.517772 0.560844 0.569831 0.619459 0.642530 0.663311 0.691212 0.721185 0.756809 0.776751 0.793366 0.825743 0.832340 0.860119 0.874200 0.881902 0.929678 0.942883 0.975097 0.984811 0.993915 1.009524 1.021928 1.059838 1.073295 1.095421 1.113684 1.130800 1.143291 1.157434 1.191635 1.208542 1.250858 1.286718 1.404493 1.518796 1.607428 1.666356 22.394786 22.419818 22.507772 22.568254 22.606474 22.618172 22.659036 22.670865 31.472935 41.488324 41.551623 29.117660 29.117986 22.046139 15.959416 15.956883 15.958676 15.955914 15.958364 15.955437 15.958027 15.957708 2.682673 2.446460 2.106261 1.381613 1.472436 1.470130 1.518649 1.525196 1.330983 1.530509 1.494771 1.261515 0.904054 1.317996 1.453387 1.078519 1.107053 1.543892 1.503103 1.274995 1.296147 1.849249 1.618565 1.650297 1.499897 1.218128 1.313998 1.511469 1.036105 2.046045 2.179041 2.339720 2.000121 2.116043 1.217998 1.031790 1.191157 1.069417 1.313008 1.209384 1.217963 1.210212 1.161796 1.270905 1.167826 1.113232 1.184468 1.130341 1.357802 1.140412 1.148523 1.173214 1.246335 1.465912 1.352211 1.577248 1.846101 1.626258 1.367879 1.158807 1.475575 1.204233 1.094674 1.559432 1.609601 1.827349 1.737775 1.703713 1.445194 1.845030 1.898581 1.444972 2.892568 1.516781 2.402123 2.376105 1.991905 2.396842 3.051771 2.854114 2.963038 2.000345 2.005974 2.213497 2.304982 2.312626 2.119943 2.617306 2.224672 2.731745 2.568223 3.071172 2.823290 2.912926 2.756060 2.810398 3.018604 2.950691 3.061471 2.776774 2.710822 2.902646 2.746959 2.544920 2.574506 2.651154 2.596293 2.570468 2.544565 2.622567 2.652011 2.753848 2.655502 3.120591 3.117561 3.133353 4.916170 5.035406 57.407446 57.407689 57.411152 57.408189 57.385842 57.396540 57.383286 57.371724 80.074186 105.848395 105.847087 5.158101289968D+02 PT1636.800S Wed Jul 5 01:06:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.176291 -0.237824 -0.330261 -0.374928 -0.355298 -0.377506 -0.426753 -0.464373 -0.080186 0.212242 -0.801571 0.204621 0.188522 0.194420 0.239428 0.218321 0.225361 0.250708 0.215271 0.236382 0.235751 0.302816 0.178184 0.261239 0.240924 0.220800 0.00000 -9.93177 -9.91652 -9.90152 -9.90136 -9.90059 -9.89957 -0.96144 -0.93767 -0.83968 -0.73960 -0.70487 -0.67253 -0.63308 -0.57704 -0.53252 -0.53113 -0.50352 -0.45521 -0.43724 -0.42857 -0.41361 -0.40733 -0.39772 -0.38396 -0.36863 -0.35881 -0.35565 -0.33592 -0.33291 -0.32270 -0.31740 -0.30268 -0.30077 -0.29567 -0.28787 -0.21325 -0.20777 -0.19642 -0.07770 -0.01522 0.04898 0.07341 0.08251 0.09531 0.10623 0.11056 0.12086 0.13258 0.13590 0.13878 0.14966 0.15248 0.16084 0.16717 0.17182 0.17837 0.18166 0.19473 0.19829 0.21365 0.22918 0.23324 0.23624 0.24702 0.25197 0.26540 0.26786 0.27699 0.29484 0.30190 0.31551 0.32630 0.33503 0.34544 0.35153 0.37034 0.37968 0.39334 0.40133 0.41911 0.43121 0.43873 0.47288 0.48427 0.50056 0.51312 0.51777 0.56084 0.56983 0.61946 0.64253 0.66331 0.69121 0.72118 0.75681 0.77675 0.79337 0.82574 0.83234 0.86012 0.87420 0.88190 0.92968 0.94288 0.97510 0.98481 0.99391 1.00952 1.02193 1.05984 1.07330 1.09542 1.11368 1.13080 1.14329 1.15743 1.19163 1.20854 1.25086 1.28672 1.40449 1.51880 1.60743 1.66636 22.39479 22.41982 22.50777 22.56825 22.60647 22.61817 22.65904 22.67086 31.47293 41.48832 41.55162 1 2 3 4 5 6 7 8 9 10 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13258 0.85914 0.98170 0.86439 1.35037 1.02240 0.98233 0.44746 0.25184 0.30216 1.13252 0.85922 0.97216 0.85775 1.24963 1.09975 1.02981 0.44102 0.40764 0.22546 1.15920 0.83116 0.82834 0.69140 1.00529 1.12428 0.97306 0.20467 0.39941 0.14235 1.17430 0.81425 0.72272 0.62312 0.85913 0.88830 0.90780 0.04513 0.14580 0.17411 1.17431 0.81422 0.72611 0.61047 0.85412 0.89476 0.90598 0.04092 0.16609 0.17138 1.17428 0.81427 0.72377 0.61835 0.84601 0.90087 0.91628 0.04949 0.14491 0.18310 1.17431 0.81426 0.73004 0.63803 0.79373 0.89170 0.95083 0.02608 0.14963 0.21412 1.17428 0.81418 0.72943 0.62651 0.87143 0.89983 0.90857 0.05236 0.17104 0.20173 1.17471 0.81399 0.79900 0.47618 0.95177 0.78487 0.71536 0.14239 0.08101 0.12706 1.17460 0.81424 0.79582 0.22288 0.85074 0.75762 0.85682 0.10134 0.14487 0.03654 1.17420 0.81433 0.72725 0.70746 0.89657 0.92915 0.90900 0.18885 0.23211 0.19215 0.51292 0.28764 0.51337 0.30232 0.51343 0.30150 0.51194 0.26442 0.51145 0.27295 0.51158 0.26808 0.50653 0.24030 0.51438 0.27212 0.50412 0.26494 0.50437 0.26078 0.49796 0.21027 0.51137 0.31814 0.50417 0.24256 0.50404 0.24203 0.51107 0.28146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.194375 -0.274945 -0.359155 -0.354654 -0.358367 -0.371318 -0.382730 -0.449351 -0.066342 0.244532 -0.771081 0.199436 0.184308 0.185069 0.223638 0.215594 0.220342 0.253174 0.213494 0.230936 0.234853 0.291777 0.170487 0.253274 0.253932 0.207471 0.00000 -6.36431313e-02 1.16323373e+00 -9.18528924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1618 2.9566 -2.3347 3.7708 -74.4260 -68.9267 -69.2788 12.2962 22.0828 -1.4518 -3.5488 1.9505 1.5983 12.2962 22.0828 -1.4518 -50.5134 -15.6377 -7.4717 -12.5137 49.2600 -7.6824 13.3486 -1.7142 3.7806 -10.0383 -4805.5874 -277.6088 -238.9614 327.4778 344.5774 27.9296 -23.8978 29.7968 -16.0720 -901.4408 -886.8736 -91.6319 -34.4481 0.4359 -6.9089 0 -518.3834239 7.848E-9 6.31E-6 -2.6384446,1.4501291,1.1883154,9.1419565,16.4179984,-1.0793822 C01 [X(C8H15N1O2)] -0.0636431 1.1632337 -0.9185289 @ -0.000002499 -0.000004396 -0.000000196 0.000007194 -0.000005678 -0.000005033 -0.000003036 0.000013107 -0.000006317 -0.000003008 0.000002149 0.000002330 0.000004324 -0.000003338 0.000009060 -0.000001837 -0.000010479 -0.000001828 -0.000003465 -0.000009091 0.000008836 -0.000003739 0.000021125 -0.000012127 0.000004878 -0.000004207 -0.000011509 0.000004216 -0.000005249 0.000018998 -0.000002698 -0.000002977 -0.000015216 0.000001366 -0.000005065 0.000002314 0.000001338 0.000001247 0.000004333 -0.000001821 0.000006238 -0.000002142 0.000002347 -0.000001275 -0.000002837 -0.000001679 0.000005766 -0.000004816 0.000001884 0.000000829 -0.000005151 0.000002380 0.000002859 0.000003821 -0.000000793 -0.000003590 -0.000002231 0.000001143 -0.000005793 0.000008376 0.000000038 -0.000012915 0.000004502 -0.000007936 0.000009122 0.000001292 0.000001957 0.000002324 -0.000003645 0.000000825 -0.000003361 -0.000000256 -0.000003474 0.000003098 0.000003386 0.000002097 0.000009548 0.000006054 142.09109999999998 AuxInfo=1/0/N:11,4,6,5,8,7,9,10,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s8;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000129896 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,4,6,5,8,7,9,10,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s8;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32388.inp" -scrdir="/scratch/" chk=000129896-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129896 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000033 0.093022 0.033410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.482372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.5903080620 140 324 140 43 43 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,4,6,5,8,7,9,10,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s8;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.774494 0.000000 7.849599 2.329089 0.000000 4.438895 4.866977 3.882938 0.000000 5.361508 3.807098 2.519574 1.545009 0.000000 2.909854 6.065196 5.089877 1.544197 2.570934 0.000000 6.822428 2.860433 1.471687 2.563908 1.546192 3.945907 0.000000 2.462256 7.236128 6.415534 2.564051 3.943984 1.539294 5.127940 0.000000 1.254371 8.507665 7.666060 3.941140 5.148219 2.577774 6.475133 1.518316 0.000000 8.714111 1.269188 1.388814 4.819416 3.504287 5.996737 2.506507 7.304145 8.544015 0.000000 9.846685 2.451245 2.467581 6.177587 4.745372 7.248813 3.860783 8.638450 9.801255 1.527503 0.000000 4.884541 4.614358 4.160724 1.109923 2.177293 2.183887 2.795586 2.789901 4.228792 4.854030 6.317461 0.000000 4.845883 5.399815 4.163210 1.110929 2.182552 2.181996 2.780339 2.804127 4.217838 5.254696 6.594483 1.777821 0.000000 5.297545 4.524684 2.781370 2.181186 1.109991 2.788666 2.187874 4.232443 5.260711 3.942123 4.934708 3.094265 2.548043 0.000000 5.378859 3.513905 2.748042 2.185130 1.107119 2.824434 2.171303 4.246038 5.303735 3.358130 4.534948 2.522695 3.099873 1.780499 0.000000 2.805215 6.554759 5.237545 2.186854 2.818302 1.107118 4.246594 2.171241 2.797744 6.278632 7.392406 3.102327 2.538066 2.579415 3.177699 0.000000 2.873927 5.915410 5.219032 2.185077 2.797550 1.106951 4.245962 2.171329 2.828387 5.932547 7.127644 2.552585 3.100015 3.095776 2.597467 1.765658 0.000000 7.141788 2.378087 2.071394 2.815967 2.185507 4.258368 1.104552 5.270213 6.678662 2.541357 4.050305 2.592356 3.129966 3.102092 2.513797 4.800273 4.464504 0.000000 7.087550 3.713342 2.115285 2.801868 2.188277 4.235388 1.108426 5.253423 6.644516 3.279391 4.504476 3.136358 2.558317 2.548044 3.092919 4.431130 4.779984 1.791350 0.000000 3.153160 7.612874 6.613027 2.806485 4.259465 2.200354 5.257094 1.112967 2.129867 7.616694 8.965543 3.105999 2.587797 4.471409 4.803323 2.569191 3.106251 5.449423 5.145895 0.000000 3.170657 7.101740 6.624138 2.834270 4.265707 2.200846 5.288077 1.112285 2.133036 7.361170 8.771123 2.602980 3.174780 4.797827 4.454859 3.106171 2.546081 5.195273 5.483878 1.760529 0.000000 8.064632 3.229047 1.020910 4.345437 2.929703 5.425029 2.155377 6.804456 7.977177 2.084408 2.587359 4.827690 4.515096 2.790789 3.253411 5.364570 5.609669 2.989139 2.482334 6.946179 7.157939 0.000000 2.063711 9.381305 8.617556 4.793626 6.116896 3.574858 7.356853 2.232664 1.122537 9.486855 10.792958 4.942550 4.947223 6.284801 6.309952 3.849834 3.862658 7.481102 7.456607 2.519204 2.506797 8.963602 0.000000 9.934566 2.760112 3.199227 6.576055 5.132676 7.495679 4.499547 8.914699 9.982516 2.156026 1.103555 6.683217 7.140848 5.333783 4.689614 7.657516 7.212656 4.626250 5.295149 9.363326 9.021537 3.359625 10.996817 0.000000 10.797469 2.764956 3.190485 6.940689 5.589734 8.118573 4.504027 9.447142 10.677174 2.155953 1.103654 6.982904 7.282537 5.853867 5.446295 8.317973 8.040774 4.537301 5.024857 9.721614 9.512503 3.362790 11.632914 1.776177 0.000000 9.881689 3.370199 2.581468 6.342296 4.849694 7.351139 4.052563 8.788450 9.904014 2.215948 1.104183 6.660872 6.664933 4.792695 4.769804 7.331536 7.305920 4.505881 4.542738 9.055015 9.053419 2.250047 10.925865 1.796206 1.795826 0.000000 C8H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,4,6,5,8,7,9,10,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:26O1O1NCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s6;s1s8;s2s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4829754 0.2633604 0.2601291 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= 23281 LenC2= 4126 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.89D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.065112259579 -518.151721170582 -0.086608911002 -518.239830407093 -0.088109236512 -517.725649516141 0.514180890952 -518.345700413831 -0.620050897690 -518.380135905670 -0.034435491839 -518.383139562556 -0.003003656886 -518.383455372001 -0.000315809445 -518.383473251658 -0.000017879657 -518.383475276234 -0.000002024576 -518.383391818171 0.000083458062 -518.383391935191 -0.000000117020 -518.383391926187 0.000000009004 -518.383391943650 -0.000000017462 -518.383391946889 -0.000000003240 -518.383391946918 -0.000000000029 -518.383391946919 -0.000000000001 -518.383391947 17 5.158101824493e+02 -2.356649340048e+03 7.488654575897e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122598. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.02D+02 4.89D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 4.43D+01 1.73D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 1.19D-01 4.49D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 4.04D-05 8.31D-04. 36 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 3.47D-09 7.26D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 2.07D-13 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.599 4.830 89.052 4.129 -3.306 82.938 151.767 1.234 163.630 13.437 -15.496 159.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.200S Wed Jul 5 01:09:43 2017 -18.77067 -18.72383 -14.02543 -9.99770 -9.99314 -9.93177 -9.91652 -9.90151 -9.90136 -9.90059 -9.89957 -0.96144 -0.93768 -0.83968 -0.73960 -0.70487 -0.67253 -0.63308 -0.57704 -0.53252 -0.53113 -0.50352 -0.45521 -0.43723 -0.42857 -0.41361 -0.40733 -0.39772 -0.38396 -0.36863 -0.35881 -0.35565 -0.33593 -0.33291 -0.32270 -0.31740 -0.30268 -0.30076 -0.29567 -0.28788 -0.21325 -0.20777 -0.19643 -0.07770 -0.01521 0.04898 0.07341 0.08251 0.09531 0.10623 0.11056 0.12085 0.13258 0.13589 0.13877 0.14966 0.15247 0.16085 0.16715 0.17183 0.17837 0.18166 0.19471 0.19829 0.21365 0.22918 0.23323 0.23623 0.24702 0.25197 0.26539 0.26785 0.27701 0.29484 0.30189 0.31551 0.32630 0.33504 0.34543 0.35154 0.37034 0.37967 0.39337 0.40133 0.41912 0.43121 0.43874 0.47288 0.48428 0.50056 0.51312 0.51778 0.56084 0.56983 0.61948 0.64253 0.66331 0.69121 0.72118 0.75680 0.77677 0.79336 0.82575 0.83235 0.86013 0.87420 0.88190 0.92968 0.94288 0.97510 0.98481 0.99392 1.00952 1.02192 1.05983 1.07330 1.09542 1.11368 1.13080 1.14329 1.15743 1.19163 1.20854 1.25083 1.28671 1.40450 1.51880 1.60745 1.66636 22.39478 22.41982 22.50778 22.56826 22.60647 22.61818 22.65904 22.67087 31.47294 41.48832 41.55161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.194365 -0.274957 -0.359134 -0.354566 -0.358430 -0.371305 -0.382683 -0.449291 -0.066359 0.244547 -0.771107 0.199406 0.184288 0.185057 0.223646 0.215578 0.220331 0.253174 0.213493 0.230908 0.234835 0.291759 0.170483 0.253282 0.253938 0.207473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.194365 -0.274957 -0.067375 0.029128 0.050273 0.064603 0.083983 0.016453 0.104123 0.244547 -0.056413 0.00000 7.24310707e-02 -4.30035915e-01 -1.41795876e+00 1.25598832e+02 4.82986328e+00 8.90521251e+01 4.12850800e+00 -3.30626849e+00 8.29378833e+01 -25.0456 -7.8372 -2.9622 -0.0009 -0.0008 -0.0005 14.9280 31.7059 43.5042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5401 31.6202 41.9001 52.7153 81.9134 94.8361 115.2869 121.0801 167.7675 185.9753 267.5305 278.6243 348.1371 416.4575 479.4910 552.1984 601.8250 611.7539 658.9731 682.5240 730.5160 766.2110 841.2224 888.3998 900.2554 967.6770 974.3663 1018.5691 1037.9396 1041.8277 1076.6686 1094.7377 1100.6985 1121.0183 1162.6257 1224.1787 1229.6515 1253.6603 1277.2555 1287.0309 1289.1668 1301.4471 1340.3265 1360.0115 1368.2099 1378.7632 1386.2511 1423.9302 1450.0065 1454.1934 1462.9771 1467.1123 1469.4605 1482.4080 1492.7236 1622.0238 1645.1759 2850.4526 2945.8563 2952.2389 2968.2833 2982.0128 2984.1672 2991.8813 2994.6477 2998.7436 3034.7311 3054.6497 3069.9748 3096.3811 3099.2826 3555.5279 5.6221 3.6811 2.3768 3.9058 1.2026 2.1916 2.3302 2.7425 1.7408 4.9723 4.0551 2.8007 3.7230 3.2310 2.6300 1.5238 2.5929 3.0536 1.1569 4.7228 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