Gaussian 09 GINC-KIMIK2123 CBGUSER 000069414 EM64L-G09RevD.01 3-Jun-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 126.0917 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22395.inp" -scrdir="/scratch/" chk=000069414.chk nprocshared=8 mem=31GB #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 000069414 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 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 1 1 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 1.0078250 1.0078250 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 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 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 R26 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 26 27 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 1.2284 1.3762 1.0146 1.015 1.5296 1.5296 1.0968 1.0968 1.529 1.0969 1.0968 1.5286 1.0968 1.0969 1.5264 1.0973 1.0974 1.5204 1.0963 1.0962 1.5122 1.096 1.0961 1.0946 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 10 10 26 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 23 23 24 1 1 2 2 2 2 3 3 3 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 26 27 27 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 2 8 8 121.0092 122.2293 116.7614 111.3307 109.6565 109.4823 109.6193 109.5152 107.1425 111.3357 109.668 109.4701 109.4588 109.6624 107.1518 111.3195 109.646 109.5186 109.6505 109.486 107.1256 111.3134 109.6212 109.3656 109.8465 109.7794 106.8077 111.4951 109.8839 109.8436 109.0609 109.2298 107.2255 110.8612 110.3616 110.3809 108.5773 108.3852 108.1973 110.9865 111.0026 110.2637 108.314 108.0865 108.082 124.0975 122.3798 113.5183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 21 21 22 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 1 8 1 8 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 -0.4476 -179.7018 179.6905 0.4364 178.6522 57.3597 -59.9327 -59.8644 178.8431 61.5507 57.417 -63.8755 178.8321 -178.6484 59.8433 -57.4328 59.8465 -61.6618 -178.9379 -57.4325 -178.9408 63.7831 178.6638 -59.6019 57.1867 -59.9217 61.8126 178.6012 57.3608 179.0951 -64.1163 178.621 57.5789 -60.1513 -59.8734 179.0846 61.3544 57.3863 -63.6557 178.6141 -178.4195 61.2431 -58.3102 59.9772 -60.3602 -179.9135 -57.1838 -177.5212 62.9255 60.18 -60.3352 179.92 -178.299 61.1858 -58.559 -61.4045 178.0803 58.3355 0.7291 179.9977 122.1219 -58.6094 -120.5629 58.7058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4024 LenP2D= 13598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.67D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00373 0.00379 0.00387 0.00411 0.00496 0.00588 0.01986 0.02005 0.03458 0.03474 0.03498 0.03521 0.03546 0.03557 0.04326 0.04691 0.04820 0.04827 0.04834 0.04871 0.05260 0.05543 0.05614 0.08297 0.08400 0.08444 0.08460 0.08475 0.09389 0.12214 0.12247 0.12277 0.12294 0.12302 0.13068 0.13619 0.15752 0.16000 0.16005 0.16116 0.21869 0.21885 0.21905 0.21908 0.21918 0.23091 0.23850 0.25238 0.29459 0.29483 0.29586 0.29723 0.29909 0.30383 0.33499 0.33921 0.33981 0.34024 0.34032 0.34035 0.34039 0.34041 0.34087 0.34098 0.34107 0.34147 0.34239 0.34280 0.34322 0.35249 0.45199 0.45334 0.49758 0.80926 RFO step: Lambda=-7.69264469D-08. 1 2 0.00102310 0.00000084 0.00000078 0.00000055 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 R26 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 A48 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 2.39142 2.62665 1.92710 1.92457 2.92029 2.92005 2.09769 2.09771 2.91826 2.09930 2.09931 2.92119 2.09859 2.09856 2.91035 2.09091 2.09065 2.91790 2.09620 2.09618 2.90576 2.09712 2.09728 2.09114 2.09113 2.08938 2.06850 2.13227 2.08241 1.97883 1.90652 1.90656 1.90741 1.90743 1.85286 1.97094 1.90435 1.90432 1.91337 1.91302 1.85416 1.97716 1.90878 1.90883 1.90570 1.90570 1.85359 1.96281 1.91978 1.92051 1.90555 1.90499 1.84649 1.97252 1.90480 1.90476 1.91214 1.91217 1.85365 1.96976 1.92003 1.91919 1.89895 1.89727 1.85488 1.93681 1.93686 1.94682 1.87779 1.88138 1.88141 2.11800 2.16140 2.00378 0.00115 -3.13927 -3.14098 0.00178 3.14116 1.00875 -1.01009 -1.01033 3.14045 1.12161 1.00940 -1.12301 3.14133 3.14062 1.01061 -1.01252 1.00942 -1.12059 3.13946 -1.01129 -3.14130 1.11876 -3.14132 -1.01340 1.01416 -1.01397 1.11394 3.14150 1.01482 -3.14045 -1.11289 -3.14141 1.00955 -1.00918 -1.00968 3.14128 1.12255 1.00999 -1.12224 -3.14096 -3.13398 1.02480 -1.01234 1.01324 -1.11117 3.13488 -0.99748 -3.12189 1.12416 1.04320 -1.04373 3.14129 -3.11188 1.08438 -1.01378 -1.08488 3.11137 1.01321 0.01655 -3.12625 2.15281 -0.98998 -2.11744 1.02295 -0.00008 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 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 0.00001 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 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00009 -0.00003 -0.00001 -0.00001 0.00004 0.00005 -0.00006 -0.00006 0.00005 -0.00005 -0.00005 0.00003 -0.00006 -0.00006 0.00005 -0.00005 -0.00005 0.00006 -0.00005 -0.00005 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 0.00006 0.00009 -0.00015 0.00009 -0.00003 -0.00004 -0.00002 -0.00004 0.00003 0.00009 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00011 -0.00002 -0.00004 -0.00003 -0.00005 0.00003 0.00011 -0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00010 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00019 -0.00013 -0.00014 0.00009 0.00002 -0.00004 0.00003 0.00003 0.00008 -0.00001 -0.00006 -0.00007 -0.00006 -0.00002 0.00010 0.00009 -0.00005 0.00009 -0.00005 0.00005 0.00004 0.00006 0.00007 0.00006 0.00008 0.00007 0.00005 0.00007 0.00014 0.00012 0.00012 0.00013 0.00011 0.00011 0.00013 0.00011 0.00011 0.00001 0.00005 0.00001 0.00002 0.00006 0.00002 0.00001 0.00006 0.00002 -0.00007 -0.00008 -0.00005 -0.00004 -0.00005 -0.00003 -0.00006 -0.00006 -0.00004 -0.00008 -0.00023 -0.00002 -0.00012 -0.00027 -0.00007 -0.00009 -0.00024 -0.00004 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 0.00004 0.00002 0.00004 0.00014 0.00028 0.00017 0.00031 0.00018 0.00032 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00006 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00029 0.00003 0.00005 0.00001 0.00002 0.00003 -0.00010 0.00035 -0.00026 -0.00008 -0.00003 0.00002 0.00002 -0.00001 0.00009 -0.00010 -0.00002 0.00000 0.00005 0.00001 0.00007 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00009 -0.00011 0.00004 -0.00002 0.00006 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00008 0.00005 -0.00008 -0.00018 0.00029 0.00004 -0.00012 0.00008 0.00004 -0.00005 0.00003 -0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00016 0.00030 0.00007 0.00021 0.00032 0.00033 0.00027 0.00028 0.00028 0.00022 0.00038 0.00039 0.00032 0.00034 0.00041 0.00029 0.00042 0.00048 0.00037 0.00030 0.00037 0.00025 -0.00003 -0.00001 0.00004 -0.00008 -0.00006 -0.00001 0.00003 0.00006 0.00010 -0.00009 -0.00003 -0.00015 -0.00014 -0.00008 -0.00020 -0.00004 0.00002 -0.00010 -0.00033 -0.00069 -0.00038 -0.00034 -0.00070 -0.00040 -0.00042 -0.00077 -0.00047 0.00032 0.00020 0.00028 0.00028 0.00016 0.00024 0.00034 0.00021 0.00029 0.00193 0.00178 0.00207 0.00192 0.00210 0.00196 -0.00011 -0.00006 0.00002 0.00001 0.00007 0.00006 -0.00007 -0.00005 0.00002 -0.00005 -0.00004 0.00006 -0.00007 -0.00005 0.00011 -0.00003 -0.00002 0.00005 -0.00005 -0.00005 -0.00029 -0.00002 0.00000 -0.00004 -0.00003 0.00000 -0.00004 0.00044 -0.00040 0.00001 -0.00006 -0.00002 0.00000 -0.00005 0.00012 -0.00001 -0.00005 -0.00004 0.00004 -0.00001 0.00008 0.00005 -0.00001 -0.00004 -0.00005 -0.00006 0.00012 0.00000 0.00002 -0.00007 0.00004 -0.00002 0.00003 0.00005 -0.00003 0.00001 -0.00006 -0.00007 0.00009 0.00024 -0.00021 -0.00032 0.00038 0.00006 -0.00016 0.00011 0.00007 0.00003 0.00002 -0.00011 -0.00013 -0.00008 -0.00003 0.00011 0.00025 0.00025 0.00016 0.00016 0.00038 0.00037 0.00032 0.00035 0.00034 0.00029 0.00045 0.00044 0.00040 0.00048 0.00053 0.00041 0.00055 0.00059 0.00048 0.00043 0.00047 0.00036 -0.00003 0.00004 0.00005 -0.00007 0.00000 0.00001 0.00005 0.00011 0.00012 -0.00016 -0.00010 -0.00020 -0.00018 -0.00013 -0.00023 -0.00010 -0.00005 -0.00015 -0.00041 -0.00091 -0.00041 -0.00047 -0.00097 -0.00046 -0.00051 -0.00102 -0.00051 0.00038 0.00024 0.00033 0.00034 0.00020 0.00030 0.00038 0.00024 0.00034 0.00207 0.00207 0.00223 0.00223 0.00228 0.00228 2.39131 2.62659 1.92713 1.92459 2.92037 2.92011 2.09762 2.09766 2.91829 2.09925 2.09926 2.92125 2.09851 2.09851 2.91046 2.09088 2.09063 2.91795 2.09615 2.09613 2.90547 2.09711 2.09728 2.09110 2.09110 2.08938 2.06846 2.13271 2.08201 1.97884 1.90646 1.90654 1.90741 1.90738 1.85298 1.97093 1.90430 1.90427 1.91340 1.91300 1.85425 1.97720 1.90877 1.90879 1.90565 1.90565 1.85371 1.96281 1.91980 1.92044 1.90559 1.90496 1.84652 1.97257 1.90477 1.90477 1.91208 1.91210 1.85374 1.97000 1.91982 1.91887 1.89934 1.89733 1.85473 1.93692 1.93692 1.94685 1.87781 1.88127 1.88128 2.11792 2.16137 2.00389 0.00140 -3.13902 -3.14083 0.00194 3.14154 1.00912 -1.00977 -1.00998 3.14079 1.12190 1.00985 -1.12257 -3.14146 3.14110 1.01114 -1.01211 1.00997 -1.12000 3.13994 -1.01086 -3.14082 1.11912 -3.14134 -1.01336 1.01421 -1.01404 1.11394 3.14151 1.01487 -3.14034 -1.11277 -3.14157 1.00944 -1.00938 -1.00986 3.14115 1.12233 1.00989 -1.12228 -3.14111 -3.13439 1.02389 -1.01275 1.01277 -1.11214 3.13441 -0.99799 -3.12290 1.12365 1.04358 -1.04349 -3.14156 -3.11154 1.08458 -1.01348 -1.08450 3.11161 1.01355 0.01862 -3.12418 2.15505 -0.98775 -2.11516 1.02523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.006624 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.695065e-07 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 R26 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 26 27 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 1.2655 1.39 1.0198 1.0184 1.5454 1.5452 1.11 1.1101 1.5443 1.1109 1.1109 1.5458 1.1105 1.1105 1.5401 1.1065 1.1063 1.5441 1.1093 1.1093 1.5377 1.1097 1.1098 1.1066 1.1066 1.1056 -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 = -0.0001|-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 A48 10 10 26 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 23 23 24 1 1 2 2 2 2 3 3 3 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 26 27 27 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 2 8 8 118.5166 122.1701 119.3133 113.3787 109.2353 109.2379 109.2865 109.2878 106.1611 112.9266 109.1113 109.1093 109.6278 109.6077 106.2357 113.2829 109.3653 109.3677 109.1885 109.1888 106.2029 112.4607 109.9954 110.037 109.18 109.1477 105.7962 113.0169 109.137 109.1347 109.5574 109.5591 106.2065 112.8591 110.0098 109.9617 108.802 108.7054 106.277 110.9709 110.9736 111.5447 107.5894 107.7951 107.7966 121.3526 123.8392 114.8081 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 27 27 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 21 21 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 1 8 1 8 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1 0.0658 -179.867 -179.9652 0.102 179.9751 57.7972 -57.8739 -57.8875 179.9345 64.2634 57.8342 -64.3437 -180.0148 179.9443 57.9037 -58.0131 57.8355 -64.2051 179.878 -57.9425 -179.9831 64.1 -179.9842 -58.0638 58.1071 -58.0965 63.8239 179.9948 58.145 -179.9346 -63.7637 -179.9896 57.8429 -57.8215 -57.8504 179.9821 64.3176 57.8681 -64.2994 -179.9638 -179.5636 58.7169 -58.0027 58.0544 -63.6652 179.6152 -57.1514 -178.871 64.4094 59.7708 -59.8014 -180.0172 -178.2975 62.1304 -58.0854 -62.1593 178.2685 58.0527 0.9482 -179.1209 123.3471 -56.7219 -121.3204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301840 0.000000 5.124834 6.240208 0.000000 4.261063 4.937493 1.529628 0.000000 6.579744 7.462937 1.529603 2.526183 0.000000 2.741383 3.743293 2.525753 1.528992 3.885569 0.000000 7.600389 8.753242 2.525161 3.885047 1.528595 5.050469 0.000000 2.405272 2.416902 3.882620 2.522787 5.048969 1.526442 6.369325 0.000000 9.002331 9.982188 3.878292 5.045906 2.520185 6.365495 1.520384 7.568534 0.000000 1.228441 1.376196 5.027359 3.862327 6.349609 2.502125 7.552394 1.512169 8.851560 0.000000 5.086018 6.405332 1.096796 2.161343 2.160847 2.764867 2.763579 4.172181 4.180604 5.144866 0.000000 5.085650 6.413668 1.096826 2.159141 2.159539 2.742706 2.742760 4.170437 4.151701 5.145882 1.764979 0.000000 4.714019 5.091700 2.161542 1.096865 2.745432 2.158312 4.161669 2.759751 5.144193 4.166048 3.067499 2.514744 0.000000 4.684501 5.060147 2.158993 1.096837 2.762878 2.160891 4.186070 2.742484 5.185869 4.139490 2.498999 3.064150 1.765150 0.000000 6.878242 7.562678 2.161187 2.764821 1.096795 4.188937 2.160359 5.178496 2.761528 6.539181 2.501758 3.065985 3.082658 2.547664 0.000000 6.865876 7.548590 2.159673 2.743718 1.096946 4.160029 2.158371 5.155875 2.739356 6.522309 3.065883 2.512428 2.505556 3.081297 1.764883 0.000000 2.694024 4.031605 2.762262 2.160713 4.173190 1.097303 5.165754 2.161344 6.533908 2.746594 3.110309 2.523314 2.499721 3.067111 4.719277 4.344875 0.000000 2.645961 4.014735 2.739120 2.157512 4.170402 1.097393 5.163976 2.160557 6.549567 2.723411 2.522340 3.044952 3.063021 2.514249 4.379845 4.691204 1.762027 0.000000 7.562450 8.865873 2.749141 4.166098 2.162965 5.152806 1.096304 6.538320 2.145254 7.620301 3.086267 2.509859 4.349129 4.710612 3.068146 2.515362 5.032371 5.322978 0.000000 7.599543 8.896732 2.768924 4.193066 2.162343 5.196812 1.096157 6.572980 2.147308 7.655984 2.554252 3.086568 4.712794 4.388580 2.501928 3.066246 5.382168 5.075711 1.764988 0.000000 3.106181 2.667690 4.204927 2.783088 5.201407 2.166936 6.580014 1.096050 7.675812 2.131673 4.734634 4.393618 2.568095 3.104147 5.395172 5.073626 2.504421 3.071982 6.692107 6.952346 0.000000 3.095900 2.665437 4.175738 2.760048 5.176874 2.167219 6.560825 1.096102 7.666611 2.129237 4.359381 4.707250 3.097807 2.523928 5.071587 5.350011 3.073048 2.520412 6.901273 6.701602 1.775704 0.000000 9.267876 10.103687 4.205864 5.211678 2.781198 6.598680 2.168359 7.700772 1.094600 9.034497 4.405023 4.720380 5.370735 5.118382 2.571252 3.094732 6.936301 6.729097 3.064322 2.504332 7.851707 7.642142 0.000000 9.236321 10.076110 4.192510 5.190117 2.782735 6.563445 2.168675 7.670979 1.094751 9.003600 4.734374 4.362269 5.053572 5.399205 3.129419 2.548812 6.666236 6.917746 2.500765 3.065977 7.621207 7.819022 1.774741 0.000000 9.755973 10.883114 4.678353 5.971080 3.470887 7.201431 2.159182 8.483176 1.094470 9.702720 4.850751 4.818446 6.119697 6.160362 3.761749 3.745569 7.293564 7.307238 2.472678 2.473753 8.629130 8.620647 1.771966 1.772037 0.000000 2.591774 1.014584 7.104381 5.868377 8.384984 4.581857 9.628287 3.369224 10.899157 2.088526 7.206438 7.216742 6.053354 6.018105 8.508886 8.497849 4.762343 4.738131 9.699198 9.729531 3.632381 3.627582 11.041860 11.014535 11.772916 0.000000 3.211046 1.014974 6.446390 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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|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 -18.72656 -14.01503 -9.99547 -9.89600 -9.87785 -9.87766 -9.87702 -9.87535 -9.87500 -9.86940 -0.95875 -0.82848 -0.73339 -0.70995 -0.67004 -0.61761 -0.56303 -0.52604 -0.51202 -0.50708 -0.48082 -0.43403 -0.42027 -0.41525 -0.38333 -0.37534 -0.36504 -0.34602 -0.34442 -0.32160 -0.31875 -0.31487 -0.29225 -0.28983 -0.27845 -0.27509 -0.27121 -0.25380 -0.22817 -0.19785 -0.00725 0.05601 0.08687 0.09505 0.09928 0.10563 0.12007 0.12871 0.14634 0.15042 0.15464 0.16946 0.17747 0.17922 0.18048 0.18801 0.20569 0.20631 0.21234 0.21459 0.21952 0.23959 0.24209 0.24793 0.25021 0.26310 0.27411 0.28343 0.28890 0.29344 0.30899 0.31799 0.32108 0.33015 0.35802 0.35958 0.37256 0.38432 0.40560 0.41555 0.42583 0.44575 0.46046 0.46497 0.48739 0.49905 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5.495178 5.198766 2.616582 3.165285 7.077207 6.851946 3.108411 2.548403 7.982006 7.773349 0.000000 9.519746 10.298648 4.284030 5.319093 2.843930 6.720012 2.198157 7.845210 1.106578 9.218913 4.814215 4.473365 5.199593 5.496663 3.165470 2.617048 6.851295 7.078552 2.548232 3.108432 7.781054 7.974956 1.785812 0.000000 10.035688 11.107815 4.780299 6.099298 3.540314 7.354118 2.204661 8.653477 1.105650 9.917322 4.937199 4.938245 6.264291 6.263959 3.819423 3.819665 7.466333 7.466957 2.530354 2.530169 8.786195 8.779860 1.787405 1.787419 0.000000 2.541971 1.019780 7.210456 5.947691 8.520699 4.637675 9.791337 3.407771 11.092508 2.079754 7.316087 7.315478 6.121235 6.121286 8.642989 8.643310 4.792422 4.791684 9.866250 9.865776 3.682745 3.690691 11.225497 11.226161 11.982083 0.000000 3.238192 1.018441 6.564882 5.115727 7.671498 4.144537 9.079674 2.632066 10.234687 2.115809 6.834791 6.826740 5.116321 5.126686 7.678880 7.672808 4.542388 4.553071 9.268109 9.272979 2.614906 2.638219 10.281322 10.277200 11.207338 1.759013 0.000000 5.9126764 0.3009201 0.2900034 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= 130 130 130 130 130 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 3994 LenP2D= 13480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.90D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 130 130 130 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.100304779661 -444.095537170630 0.004767609031 -444.331443109530 -0.235905938900 -444.154442630016 0.177000479515 -444.414578040822 -0.260135410806 -444.445261305574 -0.030683264753 -444.446034970907 -0.000773665333 -444.446162102053 -0.000127131146 -444.446173913627 -0.000011811574 -444.446418691878 -0.000244778251 -444.446418744937 -0.000000053060 -444.446418762270 -0.000000017333 -444.446418797673 -0.000000035403 -444.446418805471 -0.000000007798 -444.446418805480 -0.000000000009 -444.446418805489 -0.000000000009 -444.446418805 16 4.427141515679e+02 -2.066800386019e+03 6.637882706582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42215003. IVT= 74348 IEndB= 74348 NGot= 4160749568 MDV= 4119764686 LenX= 4119764686 LenY= 4119746289 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.83766132e-01 1.48291719e+00 4.68649495e-03 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 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 1 1 -0.009447928 -0.051585445 -0.000310191 -0.014505532 0.006750610 -0.000281322 -0.000005130 0.011163427 -0.000413333 -0.002637401 -0.009061750 -0.000207623 -0.000813017 -0.011375243 -0.000289521 0.002544216 0.007139744 0.001023332 0.001280469 0.005878157 0.000078594 0.003807581 -0.004705911 -0.000772540 0.006482575 -0.002526919 0.000094377 0.003914612 0.037772117 0.001076634 -0.000505548 -0.005144536 0.005726544 -0.000258731 -0.005244637 -0.005732305 0.001442087 0.005687004 -0.006098426 0.000703345 0.005578503 0.006258070 0.000625989 0.005279318 0.006011813 0.000476806 0.005272426 -0.005952422 -0.001309409 -0.003900077 -0.003562094 -0.001753801 -0.004040246 0.003236232 -0.002047215 -0.005509270 -0.005454036 -0.001610799 -0.005559681 0.005632898 0.001684125 0.006741238 -0.004915603 0.001815313 0.006470886 0.005064838 0.001433636 0.004996034 0.005398498 0.001087323 0.004789040 -0.005455295 0.007980668 -0.002480758 -0.000115983 -0.003125785 -0.005399924 0.000052133 0.002741553 0.003015894 -0.000093268 0.051585445 0.008557733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.453389819756 -444.453405711934 -0.000015892178 -444.453400692323 0.000005019611 -444.453406428825 -0.000005736502 -444.453406625649 -0.000000196824 -444.453406631913 -0.000000006264 -444.453406632085 -0.000000000172 -444.453406632102 -0.000000000017 -444.453406632 8 4.420798355663e+02 -2.048359102238e+03 6.549407625108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42215003. IVT= 74348 IEndB= 74348 NGot= 4160749568 MDV= 4119764686 LenX= 4119764686 LenY= 4119746289 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.728169 -14.018814 -10.001280 -9.906041 -9.886349 -9.885666 -9.884567 -9.882753 -9.882641 -9.876599 -0.940005 -0.822843 -0.727626 -0.704575 -0.665845 -0.615519 -0.563009 -0.525078 -0.509773 -0.507231 -0.483394 -0.427974 -0.418094 -0.409119 -0.378431 -0.373895 -0.362725 -0.342811 -0.341626 -0.324773 -0.316531 -0.315554 -0.291624 -0.290112 -0.275968 -0.274864 -0.269190 -0.262918 -0.225951 -0.197426 -0.018550 0.052890 0.083676 0.092648 0.096163 0.103133 0.117302 0.125198 0.142703 0.144973 0.152011 0.160379 0.167925 0.171803 0.175511 0.182268 0.196093 0.198332 0.200409 0.204670 0.207297 0.229639 0.232995 0.243770 0.246753 0.255229 0.263123 0.280598 0.281855 0.293284 0.309533 0.317029 0.317803 0.323202 0.352852 0.357976 0.368845 0.376795 0.400758 0.404586 0.420077 0.445798 0.448690 0.454872 0.475295 0.494164 0.498255 0.514321 0.518035 0.533476 0.546124 0.567784 0.628388 0.722134 0.770011 0.800320 0.810442 0.846935 0.879416 0.887262 0.902644 0.929421 0.962281 0.963272 0.988772 1.005749 1.013555 1.021142 1.060056 1.080234 1.087067 1.094199 1.111664 1.157413 1.163581 1.164715 1.188282 1.216779 1.220578 1.310988 1.322641 1.417746 1.531027 1.669204 22.424050 22.512419 22.568684 22.607061 22.641532 22.668414 22.684103 22.693037 31.452137 41.549827 29.117777 22.046079 15.959170 15.956382 15.958265 15.957843 15.958943 15.958685 15.957764 15.957739 2.495339 2.131669 1.335393 1.367524 1.407788 1.449808 1.508095 1.577673 1.241991 1.317776 1.350273 0.840819 1.496136 0.886617 0.980272 1.085317 1.309452 1.157046 1.846935 1.357985 1.277842 1.338844 1.133891 1.219570 1.178876 1.065985 1.009850 1.510419 1.988795 2.343290 2.109396 1.281101 1.055187 0.960168 1.011195 1.200733 1.072564 1.105988 1.033823 1.237351 0.979455 1.496984 1.147406 1.289391 1.040450 0.828096 1.222330 1.435700 1.100079 1.368629 1.370210 1.443961 1.275958 1.202831 1.684890 1.501503 1.504285 1.650489 1.279698 1.121934 1.034118 1.309296 1.249465 1.621406 1.761539 1.382531 1.566020 1.706260 2.332732 1.294663 2.142993 2.511558 1.276336 2.436710 2.362564 1.703146 2.708579 3.232175 2.703732 2.194017 1.385186 2.167306 1.984063 2.252251 2.023027 2.636675 2.889040 3.066196 2.848770 2.948575 2.909931 3.170920 3.129425 3.091955 2.385936 3.088034 3.092697 2.948574 2.495075 2.598351 2.574191 2.592585 2.668477 2.548492 2.543018 2.547583 2.553069 2.830131 2.605705 2.686962 3.427620 2.765389 2.829266 5.094088 57.407953 57.413203 57.413230 57.407952 57.396341 57.381625 57.377220 57.372041 80.074017 105.846508 4.420798355663D+02 PT526.300S Sat Jun 3 12:29:10 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 27 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 H H -0.227155 -0.620005 -0.386629 -0.385710 -0.363300 -0.377233 -0.370311 -0.566483 -0.703598 0.217090 0.201316 0.198945 0.193089 0.192608 0.194486 0.192033 0.223549 0.224581 0.201479 0.202111 0.238639 0.239871 0.211125 0.210952 0.217489 0.326390 0.314670 0.00000 -9.88567 -9.88457 -9.88275 -9.88264 -9.87660 -0.94000 -0.82284 -0.72763 -0.70457 -0.66584 -0.61552 -0.56301 -0.52508 -0.50977 -0.50723 -0.48339 -0.42797 -0.41809 -0.40912 -0.37843 -0.37389 -0.36272 -0.34281 -0.34163 -0.32477 -0.31653 -0.31555 -0.29162 -0.29011 -0.27597 -0.27486 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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 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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0.30049 0.51353 0.30049 0.51199 0.26866 0.51184 0.26722 0.51409 0.29020 0.51409 0.29016 0.50942 0.25768 0.50925 0.25671 0.51097 0.27987 0.51098 0.27988 0.51139 0.27303 0.48815 0.18057 0.49424 0.19284 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 27 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 H H -0.256810 -0.621178 -0.372114 -0.366644 -0.351230 -0.369333 -0.356057 -0.537019 -0.696256 0.224285 0.192206 0.192046 0.184669 0.184691 0.185992 0.185983 0.219347 0.220939 0.195708 0.195754 0.232900 0.234037 0.209161 0.209141 0.215585 0.331280 0.312916 0.00000 -1.90143746e-01 1.53562062e+00 -2.14016987e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4833 3.9032 -0.0544 3.9333 -55.9646 -65.6992 -63.4336 -16.0676 0.2208 0.0506 5.7345 -4.0000 -1.7345 -16.0676 0.2208 0.0506 -125.6145 5.8622 -0.3595 -8.7786 55.9572 -0.9524 -6.2086 -2.4632 -0.3665 -0.1533 -3985.3897 -276.3713 -110.1428 -253.8520 6.7931 -37.1122 0.4362 3.7607 0.6037 -806.9505 -792.8272 -59.2437 0.4259 2.2352 11.8465 0 -444.4534066 8.28E-9 2.916E-5 4.2634653,-2.9739321,-1.2895332,-11.9458633,0.1641929,0.0375922 C01 [X(C8H17N1O1)] -0.1901437 1.5356206 -0.0214017 @ 0.000000828 0.000081382 0.000011012 0.000104244 -0.000032749 -0.000018502 -0.000001582 -0.000049420 0.000002586 -0.000016527 0.000040248 -0.000002711 -0.000001910 0.000044882 0.000001354 0.000029495 -0.000011032 -0.000013434 -0.000004065 -0.000037942 -0.000002222 -0.000152824 -0.000061904 -0.000029878 -0.000015459 0.000014213 0.000005523 0.000029272 -0.000031119 0.000015192 -0.000004263 0.000020688 -0.000006223 0.000004928 0.000015020 0.000005735 0.000003581 -0.000014744 0.000003881 0.000001480 -0.000010993 -0.000005507 0.000001287 -0.000021934 -0.000007823 -0.000000633 -0.000015821 0.000004802 0.000000419 0.000001822 0.000008148 0.000004810 0.000009129 0.000003289 0.000003273 0.000012004 0.000007389 0.000004987 0.000017417 -0.000002617 0.000032299 0.000019577 0.000018046 0.000024799 -0.000008967 0.000007175 0.000012925 -0.000008074 -0.000005304 0.000009829 -0.000007202 0.000003628 0.000008253 0.000005690 -0.000002309 -0.000020066 0.000020236 0.000004282 -0.000059380 0.000009595 -0.000005511 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069414 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19159.inp" -scrdir="/scratch/" chk=000069414-Freq.chk nprocshared=8 mem=31GB #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 000069414 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000162 0.000031 0.034282 0.006968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.283002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.8850861075 134 308 134 40 40 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 27 27 27 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 0 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316000 0.000000 5.303129 6.363073 0.000000 4.399391 5.030475 1.545353 0.000000 6.779212 7.612837 1.545223 2.582811 0.000000 2.864449 3.818394 2.575307 1.544279 3.960728 0.000000 7.834250 8.932800 2.581786 3.965665 1.545826 5.157078 0.000000 2.476500 2.467781 3.947298 2.563971 5.146782 1.540089 6.492979 0.000000 9.263257 10.189533 3.960837 5.159695 2.576885 6.500798 1.544084 7.723666 0.000000 1.265485 1.389964 5.139659 3.940453 6.486622 2.564402 7.721439 1.537663 9.047944 0.000000 5.253824 6.535323 1.110049 2.179589 2.180140 2.801760 2.809796 4.235546 4.249393 5.256198 0.000000 5.265450 6.532580 1.110060 2.179631 2.180164 2.801387 2.810658 4.235157 4.250078 5.259312 1.774935 0.000000 4.847112 5.167943 2.178614 1.110903 2.808620 2.184361 4.251324 2.797431 5.274678 4.234821 3.094375 2.534253 0.000000 4.833530 5.170821 2.178589 1.110905 2.809191 2.184104 4.251110 2.797500 5.274735 4.230204 2.533631 3.094392 1.777161 0.000000 7.069384 7.706532 2.181514 2.813275 1.110525 4.252402 2.179751 5.267619 2.802940 6.667133 2.537512 3.096757 3.133355 2.582205 0.000000 7.078496 7.705120 2.181535 2.814162 1.110513 4.252741 2.179745 5.268226 2.803078 6.670332 3.096745 2.536851 2.582556 3.135685 1.776164 0.000000 2.787924 4.088347 2.813345 2.185774 4.257323 1.106461 5.284125 2.171593 6.689479 2.790597 3.132007 2.583423 2.546909 3.101839 4.793518 4.454599 0.000000 2.764050 4.091125 2.814276 2.186205 4.258453 1.106325 5.284891 2.171073 6.690344 2.782966 2.584910 3.132301 3.102274 2.546754 4.455899 4.794784 1.764839 0.000000 7.806114 9.051632 2.807345 4.250359 2.178143 5.270810 1.109262 6.669159 2.182058 7.798874 3.129767 2.579278 4.441538 4.782840 3.093505 2.533413 5.162683 5.458076 0.000000 7.797627 9.052653 2.807138 4.249631 2.178106 5.270339 1.109251 6.668513 2.182072 7.795942 2.578124 3.130829 4.782379 4.439980 2.533501 3.093466 5.457268 5.163020 1.774186 0.000000 3.191029 2.717366 4.247852 2.806729 5.278911 2.184736 6.685899 1.109750 7.816979 2.167004 4.781886 4.438472 2.581491 3.135754 5.461169 5.164038 2.535004 3.093468 6.805992 7.033715 0.000000 3.179587 2.729431 4.243482 2.800380 5.272464 2.184182 6.680334 1.109834 7.810182 2.165809 4.437210 4.777699 3.125937 2.574585 5.156785 5.453778 3.093589 2.538800 7.029071 6.801335 1.775863 0.000000 9.512568 10.299289 4.283720 5.318243 2.843651 6.719427 2.198126 7.844391 1.106583 9.216187 4.472842 4.814565 5.495178 5.198766 2.616582 3.165286 7.077207 6.851946 3.108411 2.548403 7.982006 7.773349 0.000000 9.519746 10.298648 4.284031 5.319093 2.843930 6.720012 2.198157 7.845210 1.106578 9.218913 4.814215 4.473365 5.199593 5.496663 3.165470 2.617048 6.851295 7.078552 2.548232 3.108432 7.781054 7.974957 1.785812 0.000000 10.035688 11.107815 4.780299 6.099298 3.540314 7.354118 2.204661 8.653477 1.105650 9.917322 4.937200 4.938245 6.264292 6.263959 3.819423 3.819666 7.466333 7.466957 2.530354 2.530169 8.786196 8.779861 1.787406 1.787419 0.000000 2.541972 1.019780 7.210456 5.947691 8.520700 4.637675 9.791337 3.407771 11.092508 2.079755 7.316087 7.315478 6.121235 6.121286 8.642989 8.643310 4.792423 4.791685 9.866250 9.865776 3.682745 3.690691 11.225497 11.226162 11.982084 0.000000 3.238192 1.018442 6.564882 5.115727 7.671498 4.144538 9.079674 2.632066 10.234687 2.115810 6.834791 6.826740 5.116321 5.126686 7.678880 7.672808 4.542389 4.553072 9.268109 9.272979 2.614906 2.638218 10.281322 10.277200 11.207339 1.759012 0.000000 C8H17NO 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 0 126.0917 AuxInfo=1/0/N:9,7,5,3,4,6,8,10,2,1/CRV:8.3,10.1/rA:27O1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.9126749 0.3009201 0.2900035 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= 4465 NPrTT= 21997 LenC2= 3994 LenP2D= 13480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.90D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 129 129 130 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.122465007367 -444.072753585076 0.049711422290 -444.320989549776 -0.248235964700 -444.156212677130 0.164776872646 -444.428556431138 -0.272343754008 -444.452072539492 -0.023516108353 -444.452964385031 -0.000891845540 -444.453140859882 -0.000176474850 -444.453155034712 -0.000014174830 -444.453405428782 -0.000250394070 -444.453405463917 -0.000000035134 -444.453405497164 -0.000000033247 -444.453405518356 -0.000000021192 -444.453405529523 -0.000000011167 -444.453405529558 -0.000000000035 -444.453405529560 -0.000000000002 -444.453405530 16 4.420798471605e+02 -2.048359111284e+03 6.549407724865e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215231. IVT= 74576 IEndB= 74576 NGot= 4160749568 MDV= 4119764458 LenX= 4119764458 LenY= 4119746061 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= 9045 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148544. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.48D-15 1.19D-09 XBig12= 1.11D+02 5.44D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 2.90D+01 1.58D+00. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 6.37D-02 4.73D-02. 79 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 5.13D-05 1.04D-03. 31 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 4.57D-09 1.17D-05. 2 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 1.27D-13 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.670 -3.288 92.508 -0.072 0.054 73.332 148.987 -8.264 173.441 -0.140 0.335 124.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.900S Sat Jun 3 12:30:35 2017 -18.72817 -14.01881 -10.00128 -9.90604 -9.88635 -9.88567 -9.88457 -9.88275 -9.88264 -9.87660 -0.94000 -0.82284 -0.72763 -0.70457 -0.66584 -0.61552 -0.56301 -0.52508 -0.50977 -0.50723 -0.48339 -0.42797 -0.41809 -0.40912 -0.37843 -0.37389 -0.36272 -0.34281 -0.34163 -0.32477 -0.31653 -0.31555 -0.29162 -0.29011 -0.27597 -0.27486 -0.26919 -0.26292 -0.22595 -0.19743 -0.01855 0.05289 0.08368 0.09265 0.09616 0.10313 0.11730 0.12520 0.14270 0.14497 0.15201 0.16038 0.16792 0.17180 0.17551 0.18227 0.19609 0.19833 0.20041 0.20467 0.20730 0.22964 0.23299 0.24377 0.24675 0.25523 0.26312 0.28060 0.28186 0.29328 0.30953 0.31703 0.31780 0.32320 0.35285 0.35798 0.36885 0.37680 0.40076 0.40459 0.42008 0.44580 0.44869 0.45487 0.47530 0.49416 0.49826 0.51432 0.51804 0.53348 0.54612 0.56778 0.62839 0.72214 0.77001 0.80032 0.81044 0.84693 0.87942 0.88726 0.90265 0.92942 0.96228 0.96327 0.98877 1.00575 1.01356 1.02114 1.06006 1.08023 1.08707 1.09420 1.11166 1.15741 1.16358 1.16471 1.18828 1.21678 1.22058 1.31099 1.32264 1.41775 1.53103 1.66920 22.42405 22.51242 22.56868 22.60706 22.64153 22.66841 22.68410 22.69304 31.45214 41.54983 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 27 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 H H -0.256809 -0.621177 -0.372115 -0.366645 -0.351228 -0.369331 -0.356055 -0.537020 -0.696255 0.224284 0.192207 0.192046 0.184670 0.184690 0.185991 0.185984 0.219346 0.220939 0.195707 0.195753 0.232899 0.234037 0.209160 0.209141 0.215584 0.331279 0.312917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.256809 0.023019 0.012138 0.002715 0.020746 0.070954 0.035405 -0.070083 -0.062370 0.224284 0.00000 2.01575868e-01 -1.53427817e+00 -9.62361207e-03 1.24670371e+02 -3.28846466e+00 9.25078958e+01 -7.21848249e-02 5.44105766e-02 7.33320136e+01 -29.0056 -0.0006 -0.0005 0.0002 4.4115 9.0820 36.7952 39.8542 58.5258 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 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|A|A|A -20.0227 37.8375 58.5187 74.0105 89.0065 137.1166 142.8665 147.3456 224.8044 226.6770 270.1741 401.1439 416.4809 480.8252 490.3612 514.5035 587.9352 626.3960 723.8899 730.2697 764.4444 830.4775 835.3805 888.2424 910.9821 996.0394 1002.0609 1020.3392 1051.6806 1063.0394 1080.9705 1087.1809 1106.0330 1121.9649 1189.0490 1213.4588 1231.3949 1251.7375 1274.1509 1281.5936 1290.5898 1294.8293 1297.4215 1327.3443 1352.8763 1358.3837 1369.9413 1387.3348 1445.3948 1462.3905 1464.2514 1469.0390 1475.6816 1476.0533 1483.7390 1489.4922 1595.7199 1644.5595 2947.5689 2951.3373 2959.9917 2963.0486 2969.3231 2971.0061 2984.8356 2993.6240 2999.7095 3010.3547 3015.4490 3034.8284 3063.6019 3067.5040 3070.3262 3515.3965 3672.6444 2.5099 3.5379 3.9674 1.6075 2.6422 1.7913 2.1406 3.9868 1.1328 4.5483 3.3675 2.9190 3.5856 1.3555 2.7329 1.2891 4.2694 1.4405 1.0658 1.1057 1.2018 1.2923 3.2304 1.8747 1.2875 1.1829 4.2983 2.7811 2.7035 2.3237 2.1037 2.2772 1.4152 2.7792 1.7178 1.3312 1.3836 1.4292 1.2250 1.0284 1.5333 1.0739 1.1316 1.6211 1.6580 1.6920 2.1661 1.2186 1.0854 1.0748 1.0681 1.0744 1.0427 1.0740 1.0845 1.0938 1.3937 3.8697 1.0589 1.0588 1.0593 1.0591 1.0574 1.0379 1.0971 1.1001 1.0602 1.0991 1.1033 1.1045 1.1036 1.1008 1.0992 1.0444 1.1044 0.0006 0.0030 0.0080 0.0052 0.0123 0.0198 0.0257 0.0510 0.0337 0.1377 0.1448 0.2768 0.3664 0.1846 0.3872 0.2010 0.8695 0.3330 0.3291 0.3474 0.4138 0.5251 1.3282 0.8715 0.6295 0.6914 2.5429 1.7059 1.7617 1.5472 1.4483 1.5858 1.0200 2.0612 1.4309 1.1549 1.2361 1.3194 1.1717 0.9952 1.5047 1.0608 1.1223 1.6828 1.7879 1.8395 2.3952 1.3819 1.3360 1.3543 1.3493 1.3661 1.3379 1.3786 1.4067 1.4298 2.0909 6.1663 5.4206 5.4338 5.4683 5.4785 5.4928 5.3979 5.7588 5.8088 5.6209 5.8687 5.9109 5.9936 6.1028 6.1029 6.1054 7.6043 8.7767 5.0352 0.0327 2.6757 0.6829 0.0168 0.1285 0.0110 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