Gaussian 09 GINC-KIMIK2032 CBGUSER 000226440 EM64L-G09RevD.01 9-Jan-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 130.0804 0 1 AuxInfo=1/0/N:8,6,9,10,4,5,7,3,1,2/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s2;s6;s7s8;s3s5;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19797.inp" -scrdir="/scratch/" chk=000226440.chk nprocshared=4 mem=7500MB #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 000226440 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 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 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 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 (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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 4 7 5 7 10 22 23 5 6 11 10 12 8 13 14 9 15 9 16 17 18 19 20 21 1.4359 1.4363 1.4388 1.4384 1.4591 1.0187 1.0194 1.5227 1.5375 1.0944 1.5147 1.0989 1.535 1.0979 1.0948 1.5284 1.0937 1.5334 1.0965 1.0958 1.0953 1.0962 1.0962 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 4 5 10 10 22 1 1 1 5 5 6 2 2 2 4 4 10 4 4 4 8 8 13 1 1 1 2 2 9 6 6 6 9 9 16 7 7 7 8 8 18 3 3 3 5 5 20 1 2 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 9 9 9 10 10 10 10 10 10 7 7 22 23 23 5 6 11 6 11 11 4 10 12 10 12 12 8 13 14 13 14 14 2 9 15 9 15 15 9 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 101.2571 104.4674 110.0459 109.6511 106.0394 99.7037 106.8856 109.5839 116.8217 112.4717 110.5145 104.0593 111.2212 105.7292 116.5211 109.0644 109.6143 113.1197 107.7911 111.3385 107.3547 110.0426 106.8942 108.3211 107.0998 110.1677 108.7456 110.3654 112.0159 112.1744 109.047 110.364 108.6687 110.3322 106.0439 110.2986 110.7584 109.4001 109.1321 108.9116 108.2932 111.3557 109.2243 109.6708 109.4038 111.7277 105.2569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 4 4 4 7 7 7 5 5 5 22 22 22 23 23 23 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 2 2 2 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 2 2 2 15 15 15 6 6 6 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 5 5 5 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 11 2 9 15 4 10 12 1 9 15 5 20 21 5 20 21 2 10 12 2 10 12 2 10 12 8 13 14 8 13 14 8 13 14 3 20 21 3 20 21 3 20 21 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 19 45.6433 -76.3823 163.8349 -36.3396 80.7929 -157.1468 18.9203 145.1513 -95.9361 9.9454 -106.1242 130.6299 61.9592 -177.1014 -62.2279 -54.3107 66.6287 -178.4978 -40.8045 -163.6247 71.667 73.8196 -49.0006 -173.7089 -156.8271 80.3526 -44.3556 55.5211 -63.0094 -179.9472 -55.0189 -173.5494 69.5128 174.7033 56.1727 -60.765 -177.9849 61.1809 -54.9676 -58.971 -179.8052 64.0464 65.4572 -55.3771 -171.5255 -35.9748 84.4492 -159.4455 82.8086 -156.7674 -40.6621 -161.2085 -40.7846 75.3207 -61.3663 177.7092 58.4109 55.4869 -65.4377 175.264 177.7378 56.8133 -62.485 38.0318 159.9229 -82.0402 -82.6112 39.2799 157.3167 161.5203 -76.5885 41.4483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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= 3741 NPrTT= 18777 LenC2= 3669 LenP2D= 13405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.89D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00489 0.00822 0.00901 0.01243 0.01433 0.02273 0.03225 0.03688 0.03890 0.04121 0.04231 0.04488 0.04775 0.04986 0.05162 0.05475 0.05581 0.05914 0.06959 0.07731 0.07887 0.08209 0.08292 0.08397 0.09093 0.09467 0.09505 0.09807 0.10901 0.12090 0.13121 0.14899 0.15735 0.16008 0.17586 0.18426 0.20446 0.22651 0.26031 0.27378 0.27602 0.28540 0.29079 0.30173 0.32067 0.33838 0.33935 0.34045 0.34094 0.34157 0.34187 0.34225 0.34259 0.34308 0.34395 0.34608 0.34833 0.35682 0.38561 0.39908 0.44499 0.44891 RFO step: Lambda=-6.23540475D-07. 1 2 3 0.00152954 0.00000243 0.00000000 0.00000923 0.00000904 0.00000904 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.83425 2.78132 2.83506 2.81461 2.78159 1.93193 1.93201 2.93540 2.91895 2.08117 2.92127 2.09808 2.94050 2.09103 2.09420 2.90458 2.08116 2.93171 2.08747 2.08902 2.08926 2.09175 2.08795 2.08524 1.76150 1.85507 2.02485 2.01952 1.97528 1.74796 1.88535 1.85116 2.03027 1.96720 1.95844 1.79642 1.92145 1.87939 2.06485 1.89250 1.90004 1.95881 1.86448 1.93031 1.91832 1.92278 1.86599 1.83993 1.90963 1.88148 1.92592 1.90082 1.99886 1.95917 1.91369 1.91487 1.88744 1.92131 1.86478 1.91624 1.91808 1.87865 1.92502 1.94243 1.88259 1.99261 1.89787 1.90028 1.88211 1.92769 1.85829 0.84995 -1.28184 2.89844 -0.72846 1.34259 -2.75668 0.22899 2.44580 -1.76828 0.30287 -1.75726 2.31783 1.21627 -2.96469 -0.94668 -1.15982 0.94241 2.96041 -0.66255 -2.78482 1.32519 1.36303 -0.75924 -2.93242 -2.62280 1.53812 -0.63506 1.00760 -1.09604 -3.12062 -0.93979 -3.04344 1.21517 3.04197 0.93833 -1.08625 2.99408 0.88308 -1.14095 -1.23177 2.94041 0.91639 0.93770 -1.17331 3.08585 -0.71357 1.38465 -2.85565 1.35864 -2.82633 -0.78344 -2.87275 -0.77454 1.26835 -1.08100 3.08184 1.03595 0.93583 -1.18452 3.05277 3.08794 0.96759 -1.07830 0.72490 2.84108 -1.35328 -1.38847 0.72771 2.81654 2.86334 -1.30366 0.78516 -0.00018 0.00009 -0.00022 -0.00014 -0.00013 -0.00005 -0.00007 0.00016 0.00006 -0.00002 0.00005 0.00004 0.00001 0.00000 0.00003 0.00008 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00004 0.00002 -0.00004 0.00005 0.00002 0.00001 0.00001 0.00001 0.00006 -0.00003 -0.00010 0.00006 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00005 -0.00004 -0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00004 0.00002 -0.00005 0.00000 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00008 -0.00004 0.00001 0.00003 0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00005 0.00003 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00054 -0.00036 -0.00049 -0.00074 -0.00023 0.00013 0.00017 0.00002 0.00031 0.00004 0.00019 0.00026 0.00017 0.00010 0.00002 0.00049 0.00010 0.00038 0.00014 0.00010 0.00000 0.00007 0.00013 0.00023 0.00020 0.00022 0.00040 0.00046 0.00000 0.00001 -0.00012 0.00069 -0.00015 0.00008 -0.00036 -0.00016 0.00029 0.00036 -0.00005 -0.00006 -0.00032 0.00006 -0.00011 0.00006 0.00004 -0.00005 0.00000 0.00015 -0.00002 0.00011 -0.00032 0.00049 -0.00036 0.00002 0.00000 -0.00009 0.00031 -0.00015 -0.00008 -0.00021 0.00000 0.00024 -0.00004 -0.00006 0.00007 0.00026 -0.00004 0.00017 -0.00008 0.00000 -0.00035 -0.00039 -0.00017 -0.00006 0.00063 0.00033 -0.00006 0.00047 0.00048 0.00047 -0.00076 -0.00066 -0.00033 0.00123 0.00126 0.00092 -0.00010 -0.00006 -0.00041 -0.00005 -0.00027 0.00026 -0.00026 -0.00048 0.00005 -0.00087 -0.00109 -0.00056 -0.00014 -0.00015 -0.00012 0.00002 0.00000 0.00004 0.00042 0.00041 0.00045 0.00132 0.00127 0.00173 0.00131 0.00126 0.00172 0.00091 0.00085 0.00132 0.00018 0.00058 0.00042 0.00010 0.00050 0.00035 0.00009 0.00049 0.00034 0.00012 0.00030 0.00007 0.00010 0.00029 0.00006 0.00024 0.00042 0.00019 -0.00023 -0.00039 -0.00036 -0.00045 -0.00061 -0.00058 -0.00045 -0.00061 -0.00058 -0.00031 0.00021 -0.00041 -0.00017 -0.00053 -0.00035 -0.00043 0.00052 0.00010 -0.00011 0.00018 -0.00007 0.00004 -0.00007 0.00006 0.00005 -0.00003 -0.00012 -0.00014 -0.00001 0.00007 -0.00013 0.00008 -0.00011 -0.00035 0.00014 0.00088 0.00074 0.00095 0.00030 0.00020 -0.00031 -0.00033 0.00014 0.00004 -0.00027 -0.00018 0.00033 0.00001 -0.00009 0.00023 0.00002 -0.00022 -0.00007 0.00010 0.00000 0.00017 0.00022 0.00024 -0.00055 0.00002 0.00020 -0.00011 0.00027 0.00001 -0.00005 -0.00034 -0.00006 0.00017 -0.00024 -0.00019 -0.00011 0.00012 0.00014 0.00027 -0.00018 0.00050 0.00016 0.00011 -0.00061 0.00004 -0.00011 0.00003 0.00006 0.00005 0.00031 -0.00003 -0.00010 -0.00037 0.00000 0.00003 -0.00038 -0.00040 0.00180 0.00219 0.00260 -0.00169 -0.00130 -0.00089 -0.00006 0.00038 0.00015 0.00023 0.00066 0.00043 0.00009 0.00053 0.00030 -0.00027 -0.00026 -0.00030 -0.00059 -0.00059 -0.00063 -0.00051 -0.00050 -0.00054 0.00226 0.00165 0.00187 0.00176 0.00115 0.00136 0.00183 0.00123 0.00144 0.00061 0.00036 0.00055 0.00041 0.00017 0.00035 0.00068 0.00044 0.00062 -0.00005 0.00007 -0.00009 0.00036 0.00048 0.00032 0.00055 0.00068 0.00052 -0.00049 -0.00080 -0.00029 -0.00043 -0.00074 -0.00023 -0.00041 -0.00072 -0.00021 -0.00085 -0.00015 -0.00090 -0.00091 -0.00076 -0.00022 -0.00026 0.00054 0.00041 -0.00007 0.00037 0.00019 0.00021 0.00003 0.00007 0.00054 0.00007 0.00026 0.00000 0.00009 0.00007 -0.00006 0.00020 0.00013 -0.00015 0.00036 0.00132 0.00125 0.00102 0.00031 0.00007 0.00038 -0.00047 0.00021 -0.00033 -0.00043 0.00011 0.00068 -0.00004 -0.00015 -0.00010 0.00008 -0.00034 0.00000 0.00015 -0.00005 0.00016 0.00037 0.00022 -0.00044 -0.00031 0.00069 -0.00046 0.00029 0.00000 -0.00015 -0.00003 -0.00021 0.00009 -0.00045 -0.00018 0.00014 0.00008 0.00008 0.00034 0.00008 0.00046 0.00033 0.00003 -0.00061 -0.00031 -0.00049 -0.00014 0.00000 0.00069 0.00064 -0.00008 0.00037 0.00011 0.00046 -0.00073 -0.00104 -0.00073 0.00302 0.00344 0.00350 -0.00177 -0.00135 -0.00129 -0.00010 0.00011 0.00041 -0.00003 0.00018 0.00048 -0.00078 -0.00056 -0.00026 -0.00040 -0.00041 -0.00042 -0.00057 -0.00058 -0.00059 -0.00008 -0.00009 -0.00010 0.00358 0.00292 0.00360 0.00306 0.00241 0.00309 0.00274 0.00208 0.00276 0.00079 0.00094 0.00097 0.00052 0.00067 0.00070 0.00077 0.00093 0.00096 0.00007 0.00037 -0.00002 0.00046 0.00077 0.00038 0.00079 0.00110 0.00071 -0.00072 -0.00119 -0.00065 -0.00088 -0.00135 -0.00081 -0.00086 -0.00133 -0.00079 2.83340 2.78117 2.83416 2.81370 2.78083 1.93171 1.93175 2.93594 2.91936 2.08110 2.92164 2.09826 2.94071 2.09107 2.09428 2.90512 2.08124 2.93198 2.08746 2.08911 2.08934 2.09169 2.08816 2.08537 1.76135 1.85543 2.02618 2.02078 1.97630 1.74827 1.88542 1.85154 2.02980 1.96741 1.95811 1.79600 1.92156 1.88007 2.06481 1.89235 1.89994 1.95889 1.86415 1.93031 1.91846 1.92273 1.86615 1.84030 1.90985 1.88104 1.92562 1.90151 1.99839 1.95946 1.91369 1.91472 1.88742 1.92109 1.86487 1.91579 1.91789 1.87879 1.92510 1.94251 1.88293 1.99269 1.89833 1.90061 1.88214 1.92708 1.85798 0.84945 -1.28198 2.89844 -0.72777 1.34323 -2.75676 0.22936 2.44591 -1.76781 0.30214 -1.75830 2.31710 1.21929 -2.96125 -0.94318 -1.16159 0.94106 2.95912 -0.66265 -2.78471 1.32560 1.36300 -0.75905 -2.93194 -2.62357 1.53756 -0.63532 1.00720 -1.09646 -3.12104 -0.94037 -3.04402 1.21459 3.04189 0.93824 -1.08634 2.99766 0.88599 -1.13735 -1.22870 2.94282 0.91947 0.94044 -1.17122 3.08862 -0.71278 1.38559 -2.85468 1.35916 -2.82566 -0.78274 -2.87197 -0.77361 1.26931 -1.08093 3.08221 1.03593 0.93629 -1.18375 3.05315 3.08873 0.96869 -1.07759 0.72418 2.83989 -1.35393 -1.38935 0.72636 2.81572 2.86248 -1.30499 0.78437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000043 0.007446 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155087e-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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 4 7 5 7 10 22 23 5 6 11 10 12 8 13 14 9 15 9 16 17 18 19 20 21 1.4998 1.4718 1.5003 1.4894 1.472 1.0223 1.0224 1.5533 1.5446 1.1013 1.5459 1.1103 1.556 1.1065 1.1082 1.537 1.1013 1.5514 1.1046 1.1055 1.1056 1.1069 1.1049 1.1035 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A46 A47 4 5 10 10 22 1 1 1 5 5 6 2 2 2 4 4 10 4 4 4 8 8 13 1 1 1 2 2 9 6 6 6 9 9 16 7 7 7 8 8 18 3 3 3 5 5 20 1 2 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 9 9 9 10 10 10 10 10 10 7 7 22 23 23 5 6 11 6 11 11 4 10 12 10 12 12 8 13 14 13 14 14 2 9 15 9 15 15 9 16 17 16 17 17 8 18 19 18 19 19 5 20 21 20 21 21 100.9268 106.2878 116.0155 115.7102 113.1753 100.1507 108.0224 106.0639 116.3259 112.7123 112.2104 102.9275 110.0908 107.6809 118.307 108.4324 108.8643 112.2313 106.827 110.5988 109.9114 110.1672 106.9133 105.4203 109.4138 107.801 110.3473 108.9091 114.5262 112.2524 109.6461 109.7138 108.1426 110.0827 106.844 109.7924 109.8979 107.6389 110.2957 111.2929 107.8643 114.1682 108.7398 108.8782 107.8368 110.4485 106.4719 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 7 4 4 4 7 7 7 5 5 5 22 22 22 23 23 23 1 1 1 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 2 2 2 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 2 2 2 15 15 15 6 6 6 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 7 7 7 5 5 5 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 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= 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:8,6,9,10,4,5,7,3,1,2/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s2;s6;s7s8;s3s5;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330370 0.000000 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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 -18.77163 -18.76543 -13.98126 -9.98886 -9.95598 -9.94721 -9.91957 -9.90067 -9.89510 -9.88968 -1.02081 -0.92217 -0.82608 -0.73184 -0.72740 -0.64234 -0.59538 -0.58519 -0.54009 -0.51301 -0.48913 -0.46120 -0.43165 -0.41296 -0.41233 -0.39305 -0.38534 -0.37823 -0.36740 -0.35276 -0.33787 -0.31684 -0.30138 -0.29271 -0.28721 -0.28036 -0.22085 -0.20620 -0.18736 0.04193 0.06866 0.07812 0.08904 0.09759 0.10854 0.12586 0.12683 0.13392 0.14251 0.14995 0.15198 0.16704 0.17784 0.17944 0.18443 0.18894 0.20312 0.20858 0.22611 0.23357 0.24010 0.25425 0.26450 0.27939 0.28984 0.30386 0.31617 0.34177 0.35745 0.37119 0.37443 0.37546 0.39019 0.41285 0.42188 0.42458 0.44208 0.45415 0.47050 0.48332 0.50166 0.52446 0.54433 0.57327 0.58522 0.64527 0.68260 0.70382 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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 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 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 H 1S|2S|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 1.13235 0.85933 0.94510 0.91368 1.11468 1.23343 1.08794 0.29724 0.36359 0.28606 1.13234 0.85934 0.94372 0.90908 0.95404 1.31744 1.16907 0.14372 0.44221 0.37667 1.15940 0.83098 0.85063 0.75696 1.08032 0.97044 1.01131 0.38731 0.17039 0.26950 1.17437 0.81400 0.74564 0.54864 0.78392 0.86210 0.93672 0.06209 0.01229 0.21665 1.17440 0.81394 0.75019 0.53029 0.82740 0.90367 0.85105 0.01723 0.12617 0.08179 1.17423 0.81421 0.72448 0.61045 0.90708 0.87901 0.89933 0.17323 0.13732 0.11285 1.17451 0.81392 0.76744 0.49338 0.82381 0.96066 0.72288 0.04407 0.16605 0.07010 1.17424 0.81427 0.72255 0.62025 0.89199 0.89580 0.89287 0.14283 0.13994 0.15247 1.17424 0.81418 0.72934 0.59393 0.89724 0.86298 0.92757 0.15090 0.06571 0.19194 1.17425 0.81421 0.73164 0.62388 0.84847 0.93423 0.88366 0.13710 0.25571 0.10357 0.52244 0.22862 0.52254 0.24710 0.51538 0.25555 0.51941 0.26968 0.52444 0.23936 0.51912 0.24966 0.51903 0.25846 0.51644 0.26492 0.51514 0.27027 0.51827 0.23674 0.51903 0.25007 0.51318 0.22591 0.51075 0.23673 -0.5821 -1.1728 0.8589 1.5659 -64.7033 -60.1565 -63.0719 3.3999 7.3438 -0.4563 -2.0594 2.4874 -0.4280 3.3999 7.3438 -0.4563 -48.0675 6.5187 0.2462 -4.0209 20.5698 12.8805 7.3853 -2.8714 4.9015 -1.0727 -1160.6917 -412.9606 -297.4577 50.6480 48.8367 -7.2336 2.3974 1.9585 -7.6574 -221.9263 -208.9370 -122.4714 -12.7079 -1.1503 2.5324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,6,9,10,4,5,7,3,1,2/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s2;s6;s7s8;s3s5;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355927 0.000000 4.615516 3.824654 0.000000 1.499821 2.388797 3.282686 0.000000 2.341694 1.500250 2.533689 1.553348 0.000000 2.463514 3.137686 3.786370 1.544642 2.631907 0.000000 1.471810 1.489426 4.852550 2.291845 2.392182 2.851127 0.000000 2.943082 2.884514 4.551603 2.574090 3.100313 1.556047 2.526696 0.000000 2.456131 2.484533 5.393484 2.905769 3.300945 2.580009 1.537037 1.551396 0.000000 3.782026 2.496758 1.471953 2.660819 1.545872 3.140824 3.651769 3.494171 4.157069 0.000000 2.092000 3.332527 3.336235 1.101310 2.224140 2.210177 3.243208 3.540864 3.930639 3.185427 0.000000 2.690013 2.120186 2.743219 2.176269 1.110254 3.547395 2.973569 4.158154 4.172467 2.175372 2.417796 0.000000 2.683113 3.997081 4.691888 2.144734 3.537968 1.106528 3.360517 2.195100 2.977804 4.195112 2.467552 4.314057 0.000000 3.438272 3.766057 3.292836 2.195113 2.981779 1.108205 3.810319 2.199642 3.521723 2.963000 2.580069 3.881622 1.779332 0.000000 2.090493 2.120001 5.739217 3.241958 3.215236 3.917382 1.101305 3.521884 2.231749 4.530158 4.061607 3.529458 4.307567 4.902415 0.000000 3.566175 2.717780 4.108492 2.980848 2.972627 2.190276 2.911904 1.104640 2.166636 2.937763 3.977254 4.076960 3.087461 2.439512 3.886777 0.000000 3.829556 3.964673 5.389366 3.507055 4.179304 2.191762 3.473723 1.105463 2.192411 4.439316 4.355750 5.237884 2.438832 2.619353 4.373959 1.774814 0.000000 3.414792 2.801395 5.946129 3.856269 3.919020 3.517601 2.177506 2.195235 1.105591 4.584158 4.924989 4.786447 4.002244 4.326778 2.553826 2.396825 2.634700 0.000000 2.669146 3.422168 6.247976 3.403544 4.131557 2.993581 2.149139 2.208905 1.106906 5.114743 4.273005 4.910077 2.980521 4.017249 2.558169 3.081416 2.463649 1.788407 0.000000 4.439409 2.639773 2.105337 3.558725 2.157980 4.110323 4.041498 4.183156 4.632729 1.104897 4.132686 2.527223 5.185877 4.004080 4.751613 3.461138 5.138335 4.841183 5.670198 0.000000 4.035137 2.797592 2.106027 2.887221 2.190720 2.787038 3.754666 2.874442 3.829889 1.103463 3.565223 3.096404 3.877236 2.459746 4.733072 2.141386 3.669498 4.181002 4.800249 1.769133 0.000000 4.609248 4.290874 1.022332 3.152390 2.907365 3.449751 5.067777 4.468497 5.473494 2.128823 3.004874 3.204682 4.207040 2.783330 6.029428 4.196007 5.188450 6.152391 6.209367 3.001438 2.449415 0.000000 4.951869 4.188257 1.022377 3.754514 2.879913 4.547890 5.271844 5.369742 6.037952 2.125465 3.638830 2.677312 5.396420 4.166943 6.038854 4.969280 6.273159 6.597530 6.876382 2.442359 2.999184 1.706778 0.000000 2.2302070 1.0714220 0.9886155 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= 126 126 126 126 126 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= 3741 NPrTT= 18777 LenC2= 3659 LenP2D= 13286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.888291525076 -478.940302594412 -0.052011069336 -479.083344392682 -0.143041798269 -479.084359764550 -0.001015371869 -479.086922877632 -0.002563113082 -479.086957007827 -0.000034130195 -479.086967905412 -0.000010897585 -479.087195409407 -0.000227503995 -479.087195994693 -0.000000585286 -479.087195976117 0.000000018576 -479.087196055883 -0.000000079766 -479.087196059705 -0.000000003822 -479.087196059938 -0.000000000233 -479.087196059944 -0.000000000007 -479.087196059943 0.000000000001 -479.087196060 15 4.775922306823e+02 -2.335589024824e+03 7.706213010359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 983040000 MDV= 950960264 LenX= 950960264 LenY= 950943947 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29009672e-01 -4.61424293e-01 3.37898837e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014838271 0.020272679 0.029147046 -0.002363400 0.013197271 -0.019241449 0.007878373 -0.003313226 0.005539423 0.012598532 -0.023083453 0.003282433 0.023558817 0.001003287 -0.002554512 0.000454857 -0.006211024 0.001223899 -0.040836060 -0.002899905 -0.014757933 0.006829098 0.001513490 -0.008151253 -0.006918098 -0.004851325 -0.004622285 0.000706517 0.003523022 -0.011209612 0.000043359 0.001965795 0.005701430 0.007974510 0.002421387 0.009124846 0.000461831 -0.000788830 0.008015759 0.006522558 -0.005295603 -0.001303444 -0.001427414 0.005570590 0.004310419 0.003104214 0.001522560 -0.005328044 -0.003394894 -0.004926441 0.000139979 -0.003403100 0.003622157 -0.004964656 -0.006383516 0.003210967 0.004272236 0.002650758 0.004429172 -0.002726546 -0.003920939 -0.005416847 -0.002229693 0.000170768 -0.013409237 0.002259777 0.010531499 0.007943514 0.004072181 0.040836060 0.009863064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.102328487277 -479.102349639632 -0.000021152354 -479.102348070989 0.000001568643 -479.102350846443 -0.000002775454 -479.102350873325 -0.000000026882 -479.102350882005 -0.000000008680 -479.102350882245 -0.000000000241 -479.102350882289 -0.000000000044 -479.102350882289 0.000000000000 -479.102350882 9 4.767755595861e+02 -2.308139132562e+03 7.576624167757e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 983040000 MDV= 950960264 LenX= 950960264 LenY= 950943947 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.767412 -18.758920 -13.978423 -9.987765 -9.955406 -9.947351 -9.924794 -9.904292 -9.899950 -9.896482 -0.978480 -0.887004 -0.804133 -0.724809 -0.714125 -0.635350 -0.588827 -0.577801 -0.525298 -0.502467 -0.472598 -0.455052 -0.421752 -0.407400 -0.403968 -0.384687 -0.374974 -0.369501 -0.363116 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57.381994 57.390641 57.369115 80.073074 105.844078 105.845879 4.767755595861D+02 PT684S Tue Jan 9 04:58:46 2018 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 H H H H H H H H H H H H H -0.233422 -0.247619 -0.487233 -0.156391 -0.076135 -0.432197 -0.036815 -0.447196 -0.408031 -0.506717 0.248933 0.230365 0.229074 0.210911 0.236201 0.231213 0.222506 0.218634 0.214587 0.244988 0.230907 0.260914 0.252521 0.00000 -9.94735 -9.92479 -9.90429 -9.89995 -9.89648 -0.97848 -0.88700 -0.80413 -0.72481 -0.71412 -0.63535 -0.58883 -0.57780 -0.52530 -0.50247 -0.47260 -0.45505 -0.42175 -0.40740 -0.40397 -0.38469 -0.37497 -0.36950 -0.36312 -0.34656 -0.33311 -0.31518 -0.29646 -0.29248 -0.27960 -0.27178 -0.21269 -0.20474 -0.17886 0.03596 0.05718 0.06644 0.08496 0.10124 0.10807 0.11064 0.12367 0.13311 0.13878 0.14148 0.14965 0.16433 0.16781 0.17057 0.18172 0.18276 0.20205 0.20856 0.21571 0.22474 0.23054 0.24252 0.25616 0.28082 0.28995 0.30569 0.30924 0.33461 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 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 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 H 1S|2S|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 1.13248 0.85924 0.95328 0.92285 1.10366 1.22132 1.06146 0.32476 0.38075 0.29238 1.13245 0.85928 0.94847 0.92640 0.92846 1.28378 1.17895 0.17499 0.44427 0.40805 1.15924 0.83131 0.82880 0.72854 1.02217 0.97692 1.09403 0.33348 0.19376 0.39234 1.17449 0.81398 0.74536 0.57241 0.75814 0.84251 0.93452 0.06780 0.03504 0.20860 1.17454 0.81396 0.75061 0.54482 0.81165 0.87430 0.83832 0.02308 0.12723 0.05783 1.17428 0.81424 0.72393 0.62371 0.90374 0.87328 0.88663 0.17797 0.13348 0.10516 1.17464 0.81393 0.76847 0.52052 0.79745 0.94549 0.71500 0.05817 0.16249 0.06599 1.17428 0.81428 0.72192 0.63731 0.88744 0.89020 0.88037 0.13997 0.13722 0.13928 1.17428 0.81422 0.72814 0.60780 0.89121 0.85812 0.91966 0.15237 0.06824 0.18156 1.17432 0.81426 0.73134 0.63171 0.81965 0.93747 0.87645 0.11170 0.24082 0.11605 0.51873 0.24354 0.51695 0.27206 0.51176 0.26379 0.51281 0.28707 0.51967 0.25123 0.51520 0.25777 0.51483 0.27082 0.51167 0.27318 0.51017 0.27733 0.51351 0.24566 0.51708 0.26282 0.50307 0.22345 0.50169 0.22686 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 H H H H H H H H H H H H H -0.252187 -0.285103 -0.560593 -0.152855 -0.016326 -0.416431 -0.022138 -0.422270 -0.395606 -0.453772 0.237730 0.210988 0.224444 0.200121 0.229097 0.227036 0.214345 0.215154 0.212494 0.240836 0.220100 0.273484 0.271452 0.00000 6.72019855e-02 -6.54913083e-01 2.90088803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1708 -1.6646 0.7373 1.8286 -59.6794 -60.6255 -63.6040 2.5429 8.3174 -1.0148 1.6236 0.6775 -2.3011 2.5429 8.3174 -1.0148 -21.3653 2.9404 -1.7932 -0.5894 18.4828 14.5599 6.5190 -3.1360 4.3000 -1.6488 -1113.0559 -422.7800 -311.1324 45.0469 73.9463 -7.5297 -0.8439 7.3686 -12.8944 -224.2756 -232.2927 -126.0637 -18.9129 2.4021 5.5033 0 -479.1023509 8.768E-9 9.767E-5 1.2071169,0.5036806,-1.7107975,1.8906095,6.1837988,-0.7544521 C01 [X(C7H13N1O2)] 0.067202 -0.6549131 0.2900888 @ 0.000148289 -0.000083810 0.000104621 -0.000016825 -0.000236532 0.000143493 -0.000151490 0.000064739 0.000097568 -0.000260289 0.000143311 0.000226598 -0.000071264 0.000224068 -0.000270255 -0.000004260 -0.000097956 -0.000034173 0.000263508 0.000067797 -0.000125245 0.000077291 0.000034843 -0.000010177 -0.000153057 -0.000074868 -0.000062479 0.000210059 -0.000077864 -0.000006202 -0.000016062 -0.000006257 -0.000012985 0.000023887 0.000011004 0.000025861 0.000011203 0.000029115 0.000041293 0.000028679 -0.000001367 -0.000016414 -0.000023147 -0.000004536 0.000065939 -0.000020895 0.000008581 0.000019504 -0.000036257 -0.000018497 0.000043670 0.000011002 0.000032326 -0.000015150 0.000021076 0.000023056 0.000021682 0.000014825 0.000013763 -0.000051807 -0.000074520 0.000004213 -0.000012495 0.000031425 0.000001286 -0.000086586 -0.000013178 -0.000056415 -0.000086260 130.0804 AuxInfo=1/0/N:8,6,9,10,4,5,7,3,1,2/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s2;s6;s7s8;s3s5;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000226440 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,6,9,10,4,5,7,3,1,2/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s2;s6;s7s8;s3s5;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20272.inp" -scrdir="/scratch/" chk=000226440-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226440 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 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 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 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 (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| 0.000403 0.000117 0.009342 0.002713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.282972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 594.5988355366 126 292 126 39 39 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 0 130.0804 AuxInfo=1/0/N:8,6,9,10,4,5,7,3,1,2/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s2;s6;s7s8;s3s5;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355926 0.000000 4.615515 3.824654 0.000000 1.499821 2.388796 3.282686 0.000000 2.341693 1.500249 2.533689 1.553348 0.000000 2.463514 3.137685 3.786370 1.544642 2.631907 0.000000 1.471810 1.489427 4.852550 2.291845 2.392181 2.851127 0.000000 2.943082 2.884514 4.551603 2.574090 3.100313 1.556046 2.526696 0.000000 2.456131 2.484533 5.393484 2.905769 3.300945 2.580009 1.537036 1.551396 0.000000 3.782025 2.496758 1.471952 2.660819 1.545872 3.140824 3.651769 3.494171 4.157069 0.000000 2.092001 3.332527 3.336234 1.101310 2.224141 2.210177 3.243208 3.540864 3.930639 3.185427 0.000000 2.690013 2.120186 2.743219 2.176269 1.110254 3.547395 2.973570 4.158155 4.172467 2.175372 2.417796 0.000000 2.683113 3.997080 4.691888 2.144734 3.537968 1.106528 3.360516 2.195100 2.977804 4.195112 2.467552 4.314057 0.000000 3.438272 3.766058 3.292836 2.195113 2.981780 1.108206 3.810320 2.199642 3.521724 2.963000 2.580069 3.881623 1.779332 0.000000 2.090492 2.120001 5.739217 3.241957 3.215235 3.917381 1.101304 3.521884 2.231748 4.530158 4.061607 3.529458 4.307567 4.902415 0.000000 3.566175 2.717780 4.108492 2.980848 2.972627 2.190276 2.911904 1.104640 2.166636 2.937764 3.977255 4.076961 3.087461 2.439513 3.886777 0.000000 3.829556 3.964673 5.389366 3.507055 4.179303 2.191762 3.473723 1.105462 2.192410 4.439317 4.355750 5.237884 2.438832 2.619354 4.373958 1.774814 0.000000 3.414792 2.801395 5.946128 3.856269 3.919019 3.517600 2.177506 2.195235 1.105592 4.584158 4.924989 4.786447 4.002244 4.326779 2.553825 2.396825 2.634701 0.000000 2.669146 3.422168 6.247976 3.403544 4.131556 2.993581 2.149139 2.208904 1.106905 5.114743 4.273005 4.910077 2.980521 4.017250 2.558168 3.081415 2.463648 1.788407 0.000000 4.439409 2.639773 2.105337 3.558725 2.157980 4.110323 4.041498 4.183156 4.632728 1.104897 4.132686 2.527224 5.185877 4.004080 4.751613 3.461138 5.138335 4.841182 5.670198 0.000000 4.035136 2.797592 2.106027 2.887221 2.190720 2.787038 3.754665 2.874443 3.829889 1.103463 3.565223 3.096404 3.877236 2.459746 4.733072 2.141387 3.669498 4.181002 4.800248 1.769133 0.000000 4.609248 4.290874 1.022332 3.152390 2.907366 3.449751 5.067777 4.468497 5.473494 2.128822 3.004874 3.204681 4.207039 2.783330 6.029427 4.196007 5.188450 6.152391 6.209366 3.001438 2.449415 0.000000 4.951869 4.188257 1.022377 3.754514 2.879914 4.547890 5.271844 5.369743 6.037952 2.125465 3.638830 2.677312 5.396420 4.166943 6.038854 4.969281 6.273159 6.597530 6.876382 2.442360 2.999185 1.706778 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:8,6,9,10,4,5,7,3,1,2/rA:23OONCCCCCCCHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s1s2;s6;s7s8;s3s5;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2302074 1.0714220 0.9886155 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= 3741 NPrTT= 18777 LenC2= 3659 LenP2D= 13286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.06D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.915426610691 -478.960804719829 -0.045378109138 -479.096971050748 -0.136166330919 -479.098789791742 -0.001818740995 -479.102334777463 -0.003544985721 -479.102418045830 -0.000083268367 -479.102429542222 -0.000011496392 -479.102396953168 0.000032589054 -479.102397520891 -0.000000567723 -479.102397457087 0.000000063804 -479.102397590953 -0.000000133866 -479.102397596559 -0.000000005606 -479.102397596721 -0.000000000162 -479.102397596726 -0.000000000005 -479.102397596739 -0.000000000013 -479.102397597 15 4.767753352141e+02 -2.308139134376e+03 7.576625660282e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33098682. 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= 8001 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= 4.71D-15 1.39D-09 XBig12= 7.96D+01 1.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 9.93D+00 3.86D-01. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 1.58D-02 1.77D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 3.06D-06 1.61D-04. 34 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 2.41D-10 1.78D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 1.92D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.292 -0.934 77.618 -4.577 1.752 73.179 141.919 -4.910 124.225 -4.723 5.533 126.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.300S Tue Jan 9 05:02:13 2018 -18.76740 -18.75893 -13.97841 -9.98777 -9.95542 -9.94736 -9.92479 -9.90429 -9.89995 -9.89648 -0.97848 -0.88700 -0.80413 -0.72481 -0.71412 -0.63535 -0.58883 -0.57780 -0.52530 -0.50247 -0.47261 -0.45505 -0.42175 -0.40739 -0.40397 -0.38468 -0.37497 -0.36950 -0.36311 -0.34656 -0.33310 -0.31518 -0.29646 -0.29248 -0.27960 -0.27179 -0.21268 -0.20474 -0.17885 0.03595 0.05718 0.06643 0.08496 0.10123 0.10807 0.11064 0.12367 0.13311 0.13878 0.14148 0.14965 0.16432 0.16781 0.17057 0.18173 0.18276 0.20205 0.20856 0.21571 0.22474 0.23054 0.24252 0.25617 0.28083 0.28996 0.30570 0.30924 0.33461 0.35447 0.36657 0.36882 0.37319 0.38307 0.40686 0.41355 0.42060 0.42605 0.44981 0.45704 0.48081 0.49667 0.51264 0.54036 0.57679 0.58389 0.63736 0.70383 0.71799 0.78074 0.84044 0.86780 0.87638 0.90654 0.94410 0.95301 0.97160 0.98367 0.98858 1.02245 1.03612 1.04992 1.06045 1.07721 1.09659 1.12220 1.14925 1.16600 1.18692 1.22018 1.24481 1.29204 1.35099 1.41009 1.53011 1.71704 1.81583 22.41444 22.50943 22.56807 22.60541 22.62611 22.64177 22.67358 31.45742 41.53677 41.56891 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 H H H H H H H H H H H H H -0.252172 -0.285038 -0.560597 -0.153061 -0.016586 -0.416312 -0.022183 -0.422328 -0.395559 -0.453539 0.237777 0.211043 0.224430 0.200130 0.229093 0.227078 0.214359 0.215155 0.212496 0.240819 0.220077 0.273472 0.271445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.252172 -0.285038 -0.015680 0.084717 0.194457 0.008249 0.206910 0.019108 0.032092 0.007357 0.00000 -7.67433716e-02 6.32315959e-01 3.34206189e-01 9.52916736e+01 -9.33694413e-01 7.76179843e+01 -4.57663757e+00 1.75165704e+00 7.31786708e+01 -22.3576 -0.7834 -0.0002 0.0006 0.0008 23.4500 79.8414 122.2087 189.7557 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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