Gaussian 09 GINC-KIMIK2064 CBGUSER 000298940 EM64L-G09RevD.01 20-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 178.12319999999994 0 1 AuxInfo=1/0/N:11,6,13,10,9,14,12,4,5,7,8,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1/rA:23OON1C3C3CC3C3C3C3CC3C3C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s4;s5;s7;s6;s2s9;s10s12;s3s8;s6;s6;s9;s10;s11;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21854.inp" -scrdir="/scratch/" chk=000298940.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 13 7 8 12 23 14 5 6 8 7 9 11 15 16 10 14 12 17 13 18 19 20 21 13 22 1.4011 1.4203 1.3761 0.988 1.1563 1.4539 1.4854 1.3755 1.4245 1.3972 1.5285 1.1116 1.1127 1.3977 1.4166 1.3984 1.0871 1.3891 1.088 1.0973 1.0962 1.0972 1.4191 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 5 5 6 4 4 7 4 4 4 11 11 15 1 1 5 1 1 4 5 5 12 7 7 13 6 6 6 19 19 20 2 2 9 10 10 12 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 23 6 8 8 7 9 9 11 15 16 15 16 16 5 10 10 4 14 14 12 17 17 13 18 18 19 20 21 20 21 21 9 13 13 12 22 22 104.3015 112.1642 126.0644 106.0204 127.913 106.0502 134.6602 119.2896 111.1996 110.6226 109.5714 109.836 109.9094 105.5492 110.8962 125.0723 124.0315 112.7313 114.0185 133.25 116.5755 122.3239 121.1005 116.3516 121.2994 122.349 111.5868 111.1173 111.5618 107.6487 107.2032 107.5047 114.8368 121.4355 123.7276 120.0242 120.1604 119.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 3 3 14 14 8 8 15 15 -1 -2 179.3043 estimate D2E/DX2|estimate D2E/DX2 180.1397 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 8 8 7 7 23 23 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 4 15 15 15 16 16 16 1 1 5 5 5 5 17 17 7 7 18 18 2 2 9 9 1 1 1 1 2 2 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 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 7 7 8 8 12 12 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 10 4 14 9 13 7 9 7 9 11 15 16 11 15 16 1 14 1 14 1 10 1 10 12 17 12 17 19 20 21 19 20 21 19 20 21 13 18 13 18 2 13 2 13 12 22 12 22 10 22 10 22 0.0763 -179.9375 -0.1629 179.9608 179.9477 -0.08 -179.6091 0.4095 -0.1238 179.8949 78.2001 -159.4666 -43.5048 -101.1729 21.1604 137.1223 0.1814 -179.9738 179.654 -0.5011 0.0276 -179.9588 -179.9876 0.026 179.9639 -0.0719 -0.0155 179.9486 -58.2698 -178.4241 61.6213 178.943 58.7887 -61.166 63.2379 -56.9164 -176.871 179.9988 0.003 -0.0168 179.9874 179.9699 -0.0017 0.0053 -179.9663 -0.0013 179.9994 179.9944 -0.0049 -179.9592 0.0401 0.0106 -179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4880 LenP2D= 17067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.59D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00390 0.01438 0.01737 0.01760 0.01898 0.01952 0.02007 0.02016 0.02049 0.02119 0.02151 0.02167 0.02178 0.03198 0.04220 0.05439 0.05524 0.05624 0.07213 0.08676 0.09541 0.12878 0.15233 0.15965 0.16000 0.16000 0.16011 0.16065 0.16792 0.21521 0.22390 0.23101 0.23940 0.24398 0.24897 0.25014 0.25054 0.27158 0.29892 0.32275 0.32405 0.33960 0.33988 0.34088 0.34478 0.34981 0.35096 0.35212 0.36116 0.37307 0.40564 0.42289 0.42560 0.43254 0.44231 0.45381 0.45990 0.47688 0.48798 0.50201 0.53468 1.22662 RFO step: Lambda=-2.63203614D-06. 1 2 3 0.00239436 0.00000478 0.00000000 0.00000315 0.00000071 0.00000071 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 2.66265 2.70151 2.66001 1.86904 2.26268 2.74956 2.84571 2.63388 2.69445 2.67590 2.93811 2.08848 2.09251 2.64674 2.67701 2.66171 2.06504 2.66586 2.06459 2.08641 2.08684 2.08583 2.70011 2.07322 1.82729 1.94052 2.22059 1.84625 2.21594 1.86483 2.33257 2.08574 1.96332 1.91753 1.90562 1.90666 1.90353 1.86451 1.92909 2.19855 2.15553 1.95732 2.04709 2.27877 2.05341 2.14241 2.08736 2.03454 2.12574 2.12290 1.94370 1.92386 1.93402 1.88818 1.88390 1.88844 2.03371 2.12311 2.12636 2.11078 2.08256 2.08984 3.11232 3.14174 0.00090 3.13664 -0.00233 -3.14020 -3.14025 0.00169 -3.11469 0.03709 -0.00209 -3.13350 1.27291 -2.88221 -0.84280 -1.83376 0.29431 2.33372 0.00278 3.14002 3.11548 -0.03046 0.00073 -3.13519 3.13385 -0.00207 3.13241 -0.00602 0.00202 -3.13641 -1.02004 -3.11595 1.07727 3.12891 1.03301 -1.05696 1.09686 -0.99905 -3.08902 -3.13498 0.00507 0.00004 3.14009 -3.14135 -0.00010 -0.00281 3.13843 0.00193 3.14159 -3.13812 0.00153 3.13927 -0.00038 -0.00196 3.14158 -0.00006 0.00005 -0.00039 -0.00021 0.00059 0.00011 0.00009 -0.00013 0.00014 0.00001 -0.00015 0.00001 0.00001 0.00000 0.00019 0.00006 0.00012 -0.00002 0.00009 0.00015 0.00010 0.00016 0.00022 0.00010 -0.00003 -0.00016 -0.00008 -0.00009 0.00017 0.00002 0.00003 -0.00005 0.00019 -0.00006 -0.00012 -0.00003 0.00001 0.00000 -0.00003 -0.00005 0.00008 0.00013 -0.00033 0.00020 0.00002 0.00002 -0.00005 -0.00004 -0.00007 0.00011 0.00004 0.00004 0.00002 -0.00004 -0.00004 -0.00003 -0.00008 0.00012 -0.00004 0.00002 0.00003 -0.00006 0.00006 0.00030 -0.00010 -0.00008 0.00018 0.00001 0.00001 -0.00001 0.00006 0.00002 0.00013 0.00009 0.00002 0.00006 -0.00004 -0.00006 -0.00001 -0.00012 -0.00020 0.00000 -0.00013 0.00006 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00009 0.00037 0.00021 0.00012 0.00044 -0.00020 0.00000 0.00010 -0.00017 -0.00015 0.00007 -0.00006 -0.00007 0.00000 -0.00019 -0.00007 0.00005 -0.00010 -0.00003 -0.00001 -0.00001 -0.00002 -0.00006 0.00008 0.00001 -0.00018 -0.00012 0.00009 0.00004 0.00015 -0.00026 0.00012 -0.00009 -0.00013 -0.00032 0.00003 0.00002 0.00054 -0.00004 0.00011 -0.00007 -0.00021 0.00028 -0.00008 -0.00002 0.00009 -0.00007 -0.00003 0.00023 -0.00021 -0.00013 -0.00039 -0.00002 0.00018 0.00021 0.00017 0.00014 -0.00008 -0.00006 0.00006 -0.00019 0.00012 -0.00117 0.00245 -0.00097 -0.00088 0.00191 0.00061 0.00011 -0.00003 0.00113 0.00074 0.00136 0.00096 0.00279 0.00266 0.00305 0.00252 0.00239 0.00278 -0.00205 -0.00053 -0.00183 -0.00031 -0.00022 -0.00031 0.00010 0.00001 0.00042 0.00026 -0.00001 -0.00017 -0.00014 -0.00002 0.00003 0.00007 0.00019 0.00023 -0.00060 -0.00048 -0.00043 -0.00008 -0.00009 0.00003 0.00002 -0.00016 -0.00003 -0.00001 0.00012 -0.00006 0.00005 -0.00005 0.00006 0.00021 0.00009 0.00007 -0.00005 -0.00020 -0.00069 -0.00068 -0.00038 -0.00052 0.00045 0.00006 -0.00025 0.00045 0.00025 -0.00033 0.00010 0.00015 -0.00002 0.00051 0.00014 0.00008 0.00012 0.00017 0.00020 0.00014 0.00026 0.00031 0.00000 -0.00008 -0.00028 0.00026 -0.00033 0.00014 -0.00019 0.00053 -0.00033 0.00071 0.00002 0.00012 0.00000 0.00013 -0.00108 0.00003 -0.00032 0.00029 0.00058 -0.00092 0.00036 0.00008 -0.00007 0.00000 -0.00005 -0.00055 0.00060 0.00036 0.00070 0.00005 -0.00037 -0.00045 -0.00033 -0.00044 0.00035 0.00010 -0.00009 0.00039 -0.00030 0.00069 0.00019 -0.00155 -0.00143 0.00300 -0.00007 0.00012 -0.00017 -0.00039 -0.00072 0.00209 0.00176 -0.00607 -0.00556 -0.00678 -0.00905 -0.00854 -0.00976 -0.00320 0.00039 -0.00073 0.00286 -0.00031 -0.00042 -0.00003 -0.00014 0.00033 0.00035 -0.00004 -0.00002 0.00075 0.00052 0.00044 0.00024 0.00001 -0.00006 0.00146 0.00123 0.00115 0.00001 0.00010 0.00014 0.00023 -0.00008 0.00021 -0.00010 0.00019 0.00003 0.00013 -0.00006 0.00004 0.00010 0.00000 -0.00021 -0.00031 -0.00010 -0.00032 -0.00047 -0.00026 -0.00008 0.00025 0.00006 -0.00015 0.00028 0.00010 -0.00027 0.00005 0.00007 -0.00002 0.00032 0.00007 0.00013 0.00002 0.00014 0.00019 0.00013 0.00023 0.00025 0.00008 -0.00007 -0.00046 0.00014 -0.00024 0.00017 -0.00005 0.00027 -0.00021 0.00062 -0.00011 -0.00020 0.00003 0.00014 -0.00054 -0.00001 -0.00021 0.00022 0.00037 -0.00064 0.00028 0.00006 0.00001 -0.00007 -0.00008 -0.00032 0.00039 0.00023 0.00031 0.00003 -0.00020 -0.00025 -0.00015 -0.00030 0.00026 0.00004 -0.00002 0.00020 -0.00018 -0.00047 0.00264 -0.00252 -0.00231 0.00491 0.00054 0.00023 -0.00020 0.00074 0.00002 0.00345 0.00273 -0.00328 -0.00290 -0.00373 -0.00653 -0.00615 -0.00698 -0.00525 -0.00014 -0.00256 0.00255 -0.00053 -0.00074 0.00008 -0.00013 0.00075 0.00061 -0.00005 -0.00018 0.00060 0.00050 0.00047 0.00031 0.00020 0.00017 0.00086 0.00075 0.00072 -0.00007 0.00001 0.00017 0.00025 -0.00025 0.00018 -0.00011 0.00031 -0.00003 0.00018 -0.00011 0.00010 0.00030 0.00009 -0.00014 -0.00036 2.66255 2.70118 2.65954 1.86878 2.26260 2.74980 2.84577 2.63373 2.69473 2.67599 2.93785 2.08853 2.09259 2.64672 2.67734 2.66178 2.06517 2.66587 2.06473 2.08661 2.08698 2.08606 2.70035 2.07330 1.82722 1.94006 2.22073 1.84601 2.21611 1.86478 2.33284 2.08553 1.96393 1.91742 1.90542 1.90669 1.90367 1.86397 1.92908 2.19834 2.15575 1.95769 2.04645 2.27905 2.05346 2.14243 2.08729 2.03447 2.12542 2.12330 1.94394 1.92416 1.93405 1.88799 1.88365 1.88829 2.03341 2.12337 2.12640 2.11076 2.08277 2.08966 3.11185 3.14438 -0.00162 3.13433 0.00258 -3.13966 -3.14002 0.00150 -3.11394 0.03711 0.00136 -3.13077 1.26962 -2.88511 -0.84653 -1.84030 0.28816 2.32674 -0.00247 3.13988 3.11292 -0.02791 0.00020 -3.13592 3.13392 -0.00220 3.13316 -0.00541 0.00198 -3.13659 -1.01944 -3.11545 1.07774 3.12922 1.03320 -1.05679 1.09771 -0.99830 -3.08830 -3.13506 0.00507 0.00021 3.14034 -3.14159 0.00008 -0.00292 3.13875 0.00190 -3.14142 -3.13823 0.00164 3.13957 -0.00029 -0.00210 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000594 0.000111 0.009040 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.724692e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 13 7 8 12 23 14 5 6 8 7 9 11 15 16 10 14 12 17 13 18 19 20 21 13 22 1.409 1.4296 1.4076 0.9891 1.1974 1.455 1.5059 1.3938 1.4258 1.416 1.5548 1.1052 1.1073 1.4006 1.4166 1.4085 1.0928 1.4107 1.0925 1.1041 1.1043 1.1038 1.4288 1.0971 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001 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 7 12 5 5 6 4 4 7 4 4 4 11 11 15 1 1 5 1 1 4 5 5 12 7 7 13 6 6 6 19 19 20 2 2 9 10 10 12 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 23 6 8 8 7 9 9 11 15 16 15 16 16 5 10 10 4 14 14 12 17 17 13 18 18 19 20 21 20 21 21 9 13 13 12 22 22 104.6957 111.1836 127.2305 105.7825 126.9639 106.8468 133.6467 119.5042 112.4899 109.8665 109.1841 109.2433 109.064 106.8288 110.5288 125.9676 123.5027 112.146 117.2896 130.5639 117.6517 122.7512 119.5969 116.5707 121.7958 121.6334 111.3659 110.2289 110.8113 108.185 107.9395 108.1999 116.5231 121.6452 121.8317 120.9388 119.3221 119.739 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A39 3 14 8 15 -1 178.3229 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 7 7 23 23 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 4 15 15 15 16 16 16 1 1 5 5 5 5 17 17 7 7 18 18 2 2 9 1 1 1 1 2 2 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 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 7 7 8 8 12 12 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 5 10 4 14 9 13 7 9 7 9 11 15 16 11 15 16 1 14 1 14 1 10 1 10 12 17 12 17 19 20 21 19 20 21 19 20 21 13 18 13 18 2 13 2 13 12 22 12 22 10 22 10 0.0516 179.7164 -0.1336 -179.9205 -179.923 0.0971 -178.4585 2.1252 -0.1198 -179.5361 72.9321 -165.1383 -48.2887 -105.067 16.8626 133.7122 0.1594 179.91 178.5039 -1.7455 0.0417 -179.633 179.5564 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85921 0.95834 0.90604 0.99859 1.16600 1.25138 0.19885 0.32454 0.44841 1.13226 0.85948 0.94621 0.89155 0.98093 1.17820 1.31414 0.19258 0.40732 0.52383 1.16037 0.82963 0.94710 0.76392 1.08203 0.80874 0.84451 0.15382 0.18954 0.21687 1.17433 0.81383 0.75433 0.38513 0.89697 0.92201 0.79085 -0.08507 -0.12456 0.20913 1.17427 0.81382 0.75097 0.44199 0.92681 0.90617 0.81186 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16.0865 1.3869 1.5309 187.3073 12.6314 -1.8627 5.3290 1.3744 10.9686 -5.1673 3.5194 -0.1241 0.2058 -2673.1755 -1047.4781 -155.3270 220.9005 -8.3358 41.2029 24.7614 -29.0435 10.3834 -672.9539 -483.3347 -213.0052 12.4509 -2.8808 -8.2172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:11,6,13,10,9,14,12,4,5,7,8,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1/rA:23OON1C3C3CC3C3C3C3CC3C3C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s4;s5;s7;s6;s2s9;s10s12;s3s8;s6;s6;s9;s10;s11;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.574549 0.000000 3.519906 8.541058 0.000000 2.342770 5.024689 3.665738 0.000000 2.329677 3.684847 4.858522 1.455002 0.000000 3.800222 5.668983 4.053313 1.505883 2.652546 0.000000 1.409015 4.179316 4.750074 2.313559 1.425843 3.780970 0.000000 1.429575 5.939055 2.613694 1.393788 2.272186 2.595090 2.247444 0.000000 3.655495 2.395004 6.228199 2.639366 1.416023 3.348243 2.454962 3.674449 0.000000 2.503022 3.763944 6.010608 3.663809 2.489842 5.076861 1.400593 3.614199 2.897031 0.000000 4.664072 5.859978 4.881912 2.544845 3.363741 1.554782 4.525653 3.573748 3.761495 5.709731 0.000000 4.169822 1.407617 7.224258 3.839457 2.416672 4.731179 2.771927 4.611078 1.408515 2.470683 5.093641 0.000000 3.734276 2.476569 7.139998 4.240956 2.819577 5.443686 2.391516 4.595057 2.479598 1.410710 5.925146 1.428834 0.000000 2.430535 7.349938 1.197359 2.552920 3.671556 3.223202 3.579222 1.416614 5.054692 4.878223 4.145664 6.027617 5.962812 0.000000 4.122346 6.724271 3.412908 2.149473 3.518166 1.105176 4.434320 2.738803 4.378592 5.801050 2.184355 5.734853 6.333374 2.855725 0.000000 4.417352 5.366871 4.910770 2.142359 2.895921 1.107310 4.167318 3.357991 3.223908 5.340895 2.183605 4.606430 5.497581 4.081365 1.776554 0.000000 4.536924 2.595311 6.678164 3.014437 2.207607 3.212064 3.465034 4.275096 1.092773 3.989329 3.433520 2.167594 3.461698 5.561030 4.288164 2.847800 0.000000 2.811790 4.663131 6.275677 4.491563 3.481325 5.964328 2.183528 4.147341 3.989540 1.092534 6.623833 3.469363 2.190993 5.236086 6.587900 6.298757 5.081857 0.000000 4.809720 5.012906 5.694963 2.812844 3.132546 2.210689 4.363512 3.981312 3.163541 5.358950 1.104083 4.396558 5.348328 4.822058 3.111232 2.558641 2.733814 6.333145 0.000000 5.692549 6.582269 5.494680 3.493634 4.353951 2.196407 5.575642 4.514642 4.610615 6.758930 1.104311 5.960065 6.901868 4.915208 2.519676 2.505509 4.083589 7.694362 1.788721 0.000000 4.559780 6.467451 4.465690 2.829428 3.735263 2.203432 4.642485 3.487028 4.354189 5.843988 1.103773 5.591324 6.230833 3.844089 2.537035 3.105835 4.227959 6.647693 1.785507 1.788638 0.000000 4.654868 2.722680 8.129670 5.336057 3.916484 6.534096 3.392416 5.630503 3.463486 2.170161 6.971430 2.190980 1.097101 6.969175 7.429513 6.553579 4.351782 2.521134 6.334389 7.937048 7.264550 0.000000 6.049913 0.989054 9.209714 5.809500 4.404545 6.571279 4.641664 6.596085 3.239528 3.935017 6.777569 1.991428 2.531816 8.012486 7.611422 6.305046 3.568198 4.666594 5.924808 7.534704 7.323587 2.353239 0.000000 1.2506095 0.4653901 0.3491599 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4873 LenP2D= 16990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.88D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -628.700962608174 -628.698449557835 0.002513050339 -628.848210741098 -0.149761183263 -628.873817734758 -0.025606993660 -628.919564683441 -0.045746948684 -628.922460164778 -0.002895481336 -628.923185947373 -0.000725782596 -628.923225667111 -0.000039719738 -628.923229492180 -0.000003825069 -628.923199809418 0.000029682762 -628.923199656285 0.000000153133 -628.923199985987 -0.000000329702 -628.923200033592 -0.000000047604 -628.923200063227 -0.000000029635 -628.923200064093 -0.000000000866 -628.923200064215 -0.000000000122 -628.923200064234 -0.000000000019 -628.923200064237 -0.000000000003 -628.923200064 18 6.264568719569e+02 -3.085886207361e+03 1.020570666383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07232820e+00 -5.12434483e-01 1.07132211e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002507788 0.002339010 0.001226431 0.023238714 -0.010960225 -0.000342052 -0.088674543 0.019515916 -0.001876811 0.008485902 -0.002403851 -0.004453577 -0.013086905 0.011195656 0.001664427 -0.007462008 -0.005252957 -0.013212003 0.002901038 0.003228156 0.000954667 -0.010849545 0.013369168 0.000787347 -0.002571203 -0.002395511 -0.000665615 -0.012586450 0.007632788 0.000341479 -0.000304513 -0.007130986 0.007172213 -0.001627057 -0.000958562 -0.000398588 0.005457190 -0.005317479 -0.000474455 0.083905445 -0.024134395 0.000668290 0.002737824 0.000419526 0.002354128 -0.000814277 0.001473147 0.002859188 0.002830478 -0.003370722 -0.000429003 0.000058239 0.003219995 0.000461400 0.004741255 -0.000324449 0.001502338 -0.001891314 -0.005261562 -0.001372916 -0.003057858 0.002832962 0.002501097 0.005667786 0.002718824 0.000737133 0.000394013 -0.000434449 -0.000005116 0.088674543 0.016190071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.930477540544 -628.930673090481 -0.000195549937 -628.930673847697 -0.000000757216 -628.930673864273 -0.000000016576 -628.930675904974 -0.000002040701 -628.930674525247 0.000001379727 -628.930674653782 -0.000000128535 -628.930674522305 0.000000131478 -628.930674729409 -0.000000207104 -628.930674733365 -0.000000003957 -628.930674733576 -0.000000000211 -628.930674733591 -0.000000000015 -628.930674733609 -0.000000000018 -628.930674734 13 6.258707722280e+02 -3.069536124335e+03 1.012737317521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85920 0.95877 0.90868 0.99170 1.16480 1.25135 0.20140 0.32937 0.44902 1.13231 0.85944 0.94830 0.90062 0.97246 1.16586 1.31590 0.20300 0.40742 0.52899 1.16047 0.82958 0.95432 0.78657 1.05906 0.79042 0.84254 0.16230 0.20431 0.23296 1.17437 0.81385 0.75408 0.41350 0.89212 0.91428 0.78154 -0.08649 -0.11487 0.21145 1.17429 0.81385 0.74972 0.45990 0.92126 0.90365 0.81067 -0.08724 -0.15206 0.22821 1.17423 0.81423 0.71974 0.68116 0.93462 0.85525 0.89402 0.20438 0.11071 0.12166 1.17436 0.81386 0.76834 0.32745 0.79848 0.90922 0.85544 -0.02627 0.00954 0.19536 1.17430 0.81399 0.75707 0.36344 0.84709 0.82460 0.90627 -0.01670 -0.02999 0.21888 1.17428 0.81403 0.74278 0.58066 0.89440 0.94389 0.80420 0.13305 0.20020 0.24247 1.17433 0.81414 0.74917 0.54573 0.90037 0.94960 0.78278 0.01954 0.14597 0.23272 1.17426 0.81437 0.72589 0.69009 0.92905 0.90085 0.87028 0.22741 0.19660 0.14622 1.17446 0.81401 0.77414 0.32324 0.81461 0.89429 0.81655 -0.02654 -0.08388 0.19624 1.17434 0.81416 0.74486 0.55460 0.92810 0.89220 0.80565 0.15640 0.03295 0.26904 1.17452 0.81363 0.78446 0.27190 0.94834 0.80356 0.79872 0.14685 0.24788 0.20324 0.51171 0.25359 0.51065 0.26624 0.50987 0.22116 0.51055 0.22938 0.51142 0.26121 0.51073 0.26208 0.51002 0.25871 0.51221 0.26171 0.48432 0.15827 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 O O N C C C C C C C C C C C H H H H H H H H H -0.246719 -0.434297 -0.022535 0.246162 0.177754 -0.510005 0.174223 0.141053 -0.529957 -0.314344 -0.675000 0.302874 -0.372291 -0.193091 0.234694 0.223111 0.268976 0.260075 0.227370 0.227185 0.231273 0.226080 0.357407 0.00000 2.07233017e+00 -4.63217159e-01 1.43403053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2673 -1.1774 0.3645 5.4096 -85.8084 -77.9353 -83.2205 15.9930 1.0237 1.6526 -3.4870 4.3861 -0.8991 15.9930 1.0237 1.6526 192.9687 11.8555 -0.4664 4.2013 4.0089 14.3388 -4.3018 3.1602 0.4212 -0.0618 -2766.9866 -1059.3912 -157.5569 218.2259 -28.7319 45.2964 30.1667 -42.5896 15.4206 -682.5179 -499.1396 -216.5386 16.2439 -7.1526 -7.4640 0 -628.9306747 6.815E-9 1.986E-4 -2.5925098,3.2609486,-0.6684387,11.8904413,0.7610945,1.2286992 C01 [X(C11H9N1O2)] 2.0723302 -0.4632172 0.1434031 @ -0.000068162 0.000094252 0.000354633 -0.000188484 0.000147765 0.000027631 -0.000594586 0.000084157 0.000116808 -0.000305220 0.000118824 0.000324230 0.000024484 -0.000104380 -0.000169305 0.000082396 -0.000236216 0.000383365 0.000022934 0.000114069 -0.000016444 0.000417188 -0.000380358 -0.000504526 -0.000057862 0.000118665 -0.000000953 0.000112841 -0.000029493 -0.000016290 -0.000044342 0.000107773 -0.000396224 0.000540382 -0.000297650 -0.000042518 -0.000237509 0.000180948 0.000007269 0.000447996 0.000149380 -0.000185897 -0.000004777 0.000011720 -0.000026340 -0.000017687 0.000075625 -0.000070314 0.000034897 -0.000119009 -0.000021767 -0.000082058 0.000093538 0.000013079 0.000127606 -0.000032101 0.000080549 -0.000024425 -0.000104145 0.000011074 -0.000079175 0.000049274 0.000135505 0.000111580 0.000007609 0.000018011 -0.000218021 -0.000050245 -0.000021576 178.12319999999994 AuxInfo=1/0/N:11,6,13,10,9,14,12,4,5,7,8,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1/rA:23OON1C3C3CC3C3C3C3CC3C3C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s4;s5;s7;s6;s2s9;s10s12;s3s8;s6;s6;s9;s10;s11;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000298940 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:11,6,13,10,9,14,12,4,5,7,8,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1/rA:23OON1C3C3CC3C3C3C3CC3C3C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s4;s5;s7;s6;s2s9;s10s12;s3s8;s6;s6;s9;s10;s11;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22333.inp" -scrdir="/scratch/" chk=000298940-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 000298940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.000592 0.000199 0.017442 0.005828 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.271664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.9973633769 158 372 158 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 178.12319999999994 AuxInfo=1/0/N:11,6,13,10,9,14,12,4,5,7,8,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1/rA:23OON1C3C3CC3C3C3C3CC3C3C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s4;s5;s7;s6;s2s9;s10s12;s3s8;s6;s6;s9;s10;s11;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.574549 0.000000 3.519906 8.541058 0.000000 2.342770 5.024690 3.665737 0.000000 2.329677 3.684846 4.858523 1.455003 0.000000 3.800222 5.668983 4.053313 1.505882 2.652547 0.000000 1.409015 4.179316 4.750073 2.313558 1.425842 3.780970 0.000000 1.429575 5.939055 2.613695 1.393788 2.272186 2.595090 2.247443 0.000000 3.655495 2.395003 6.228199 2.639366 1.416023 3.348243 2.454962 3.674449 0.000000 2.503021 3.763944 6.010608 3.663810 2.489841 5.076861 1.400594 3.614199 2.897031 0.000000 4.664073 5.859978 4.881912 2.544845 3.363742 1.554782 4.525652 3.573749 3.761496 5.709731 0.000000 4.169821 1.407618 7.224258 3.839457 2.416671 4.731179 2.771927 4.611078 1.408515 2.470683 5.093641 0.000000 3.734276 2.476570 7.139998 4.240956 2.819577 5.443687 2.391516 4.595057 2.479598 1.410710 5.925146 1.428834 0.000000 2.430535 7.349938 1.197359 2.552920 3.671556 3.223202 3.579221 1.416613 5.054692 4.878223 4.145664 6.027616 5.962812 0.000000 4.122346 6.724271 3.412907 2.149472 3.518167 1.105176 4.434319 2.738803 4.378592 5.801050 2.184355 5.734853 6.333374 2.855725 0.000000 4.417351 5.366871 4.910770 2.142358 2.895921 1.107310 4.167317 3.357990 3.223908 5.340895 2.183605 4.606430 5.497581 4.081365 1.776555 0.000000 4.536924 2.595311 6.678164 3.014437 2.207607 3.212064 3.465033 4.275095 1.092773 3.989329 3.433519 2.167594 3.461698 5.561029 4.288164 2.847800 0.000000 2.811790 4.663132 6.275677 4.491563 3.481324 5.964328 2.183528 4.147340 3.989541 1.092534 6.623834 3.469363 2.190993 5.236085 6.587900 6.298757 5.081858 0.000000 4.809720 5.012906 5.694962 2.812844 3.132547 2.210689 4.363512 3.981312 3.163541 5.358950 1.104083 4.396558 5.348328 4.822058 3.111233 2.558641 2.733813 6.333145 0.000000 5.692549 6.582269 5.494680 3.493633 4.353951 2.196407 5.575642 4.514642 4.610615 6.758930 1.104310 5.960065 6.901868 4.915207 2.519676 2.505509 4.083588 7.694362 1.788721 0.000000 4.559780 6.467451 4.465690 2.829427 3.735263 2.203432 4.642484 3.487027 4.354190 5.843987 1.103773 5.591324 6.230833 3.844088 2.537035 3.105835 4.227958 6.647692 1.785507 1.788638 0.000000 4.654868 2.722680 8.129670 5.336057 3.916483 6.534095 3.392417 5.630503 3.463486 2.170161 6.971430 2.190979 1.097101 6.969174 7.429512 6.553579 4.351782 2.521134 6.334388 7.937048 7.264549 0.000000 6.049913 0.989054 9.209714 5.809500 4.404545 6.571279 4.641665 6.596084 3.239528 3.935017 6.777569 1.991428 2.531816 8.012486 7.611423 6.305046 3.568198 4.666594 5.924808 7.534704 7.323587 2.353239 0.000000 C11H9NO2 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 0 178.12319999999994 AuxInfo=1/0/N:11,6,13,10,9,14,12,4,5,7,8,3,2,1/CRV:3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.1/rA:23OON1C3C3CC3C3C3C3CC3C3C2HHHHHHHHH/rB:;;;s4;s4;s1s5;s1s4;s5;s7;s6;s2s9;s10s12;s3s8;s6;s6;s9;s10;s11;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2506095 0.4653901 0.3491599 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4873 LenP2D= 16990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.88D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -628.723028985348 -628.711077839605 0.011951145743 -628.847340071983 -0.136262232378 -628.874475870606 -0.027135798623 -628.924462050775 -0.049986180169 -628.929405258803 -0.004943208028 -628.930654252718 -0.001248993915 -628.930702789350 -0.000048536632 -628.930707369568 -0.000004580218 -628.930673990370 0.000033379198 -628.930673694111 0.000000296259 -628.930674173721 -0.000000479610 -628.930674199161 -0.000000025440 -628.930674253640 -0.000000054479 -628.930674255195 -0.000000001554 -628.930674255391 -0.000000000196 -628.930674255422 -0.000000000031 -628.930674255431 -0.000000000010 -628.930674255 18 6.258707784621e+02 -3.069536125941e+03 1.012737309846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.42D-15 1.39D-09 XBig12= 6.54D+02 2.03D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.42D-15 1.39D-09 XBig12= 2.55D+02 4.13D+00. 69 vectors produced by pass 2 Test12= 7.42D-15 1.39D-09 XBig12= 2.03D+00 1.99D-01. 69 vectors produced by pass 3 Test12= 7.42D-15 1.39D-09 XBig12= 1.31D-03 6.42D-03. 51 vectors produced by pass 4 Test12= 7.42D-15 1.39D-09 XBig12= 4.15D-07 6.95D-05. 11 vectors produced by pass 5 Test12= 7.42D-15 1.39D-09 XBig12= 3.43D-11 6.11D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.39D-09 XBig12= 4.51D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.338 -7.219 129.400 -3.294 -7.023 63.504 464.704 -49.112 271.969 -5.729 -27.183 98.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT932.900S 2018-04-20T16:23:00.000+02:00 -18.84399 -18.80700 -14.02993 -10.00033 -9.98816 -9.97921 -9.96269 -9.94767 -9.93973 -9.93676 -9.93547 -9.92662 -9.92303 -9.89945 -1.03206 -0.98493 -0.84761 -0.80413 -0.77153 -0.70673 -0.70650 -0.68958 -0.62163 -0.59327 -0.57591 -0.54736 -0.51478 -0.49808 -0.46897 -0.42979 -0.42422 -0.41986 -0.41935 -0.39463 -0.38571 -0.36975 -0.36852 -0.35247 -0.33790 -0.33143 -0.32708 -0.31926 -0.31514 -0.31276 -0.30631 -0.29230 -0.27465 -0.22012 -0.20941 -0.09726 -0.04790 -0.04263 -0.02600 0.01827 0.05719 0.06471 0.07974 0.08390 0.09576 0.10345 0.11291 0.12319 0.12653 0.13519 0.14329 0.15458 0.16291 0.16548 0.18142 0.18933 0.21216 0.21914 0.22767 0.23022 0.24072 0.25038 0.25339 0.26794 0.28337 0.29327 0.30456 0.31707 0.31936 0.32196 0.32956 0.33535 0.35140 0.35701 0.37044 0.37444 0.37993 0.38507 0.39122 0.39865 0.40295 0.42502 0.43694 0.44673 0.45241 0.45968 0.47987 0.50635 0.51203 0.51854 0.53745 0.57409 0.57839 0.60148 0.63043 0.63655 0.64159 0.68201 0.68702 0.69255 0.70858 0.75878 0.78033 0.80434 0.82575 0.84345 0.87626 0.89831 0.91656 0.94890 0.95454 0.96142 1.00037 1.01599 1.02658 1.05336 1.07486 1.08926 1.09865 1.10863 1.12619 1.15613 1.19084 1.25094 1.30274 1.32374 1.36860 1.41283 1.68993 1.77844 22.25511 22.43864 22.50841 22.55185 22.57045 22.59781 22.63423 22.65438 22.67958 22.72200 22.77981 31.48411 41.49573 41.52949 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 O O N C C C C C C C C C C C H H H H H H H H H -0.246712 -0.434304 -0.022526 0.246140 0.177788 -0.509991 0.174190 0.141067 -0.529954 -0.314354 -0.674974 0.302919 -0.372323 -0.193108 0.234684 0.223110 0.268967 0.260080 0.227361 0.227180 0.231267 0.226091 0.357403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.246712 -0.076901 -0.022526 0.246140 0.177788 -0.052197 0.174190 0.141067 -0.260987 -0.054274 0.010834 0.302919 -0.146232 -0.193108 0.00000 -2.07210267e+00 4.80579551e-01 7.16086565e-02 2.18338266e+02 -7.21924484e+00 1.29400235e+02 -3.29423751e+00 -7.02326858e+00 6.35041799e+01 -4.6773 0.0006 0.0008 0.0009 3.9377 10.2110 56.1317 73.7015 105.5650 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 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