Gaussian 09 GINC-KIMIK2073 CBGUSER 000195783 EM64L-G09RevD.01 12-Dec-2017 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 197.04166099999992 0 1 AuxInfo=1/0/N:13,8,10,12,9,11,7,6,3,5,2,4,1/CRV:4.3,6.3,8.1,10.1,12.1,13.4/rA:25P4OOO1O1O1NCCCC3C3CHHHHHHHHHHHH/rB:s1;;s1;;;;;s7s8;s1s8;s3s5s9;s6s7;s12;s8;s8;s9;s10;s10;s1;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30630.inp" -scrdir="/scratch/" chk=000195783.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195783 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 31 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 5 6 7 7 7 8 8 8 8 9 9 10 10 12 13 13 13 2 4 10 19 24 11 25 11 12 9 12 20 9 10 14 15 11 16 17 18 13 21 22 23 1.7653 1.6054 1.8843 1.4365 0.9904 1.3902 0.9956 1.27 1.2718 1.4702 1.3824 1.0255 1.5616 1.5417 1.1029 1.1082 1.5285 1.1063 1.1033 1.1056 1.5244 1.1003 1.1057 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 10 1 11 9 9 12 9 9 9 10 10 14 7 7 7 8 8 11 1 1 1 8 8 17 3 3 5 6 6 7 12 12 12 21 21 22 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 10 19 10 19 19 24 25 12 20 20 10 14 15 14 15 15 8 11 16 11 16 16 8 17 18 17 18 18 5 9 9 7 13 13 21 22 23 22 23 23 114.5784 100.0461 102.1409 115.1488 115.6172 107.4504 113.2073 109.8185 122.728 115.9002 120.1855 114.7573 107.5189 108.5689 109.8134 107.7988 108.2105 114.0623 106.8493 109.6815 109.2189 107.5667 109.4078 116.6054 107.004 104.1304 111.5035 108.9205 108.1728 122.9476 111.8977 125.1331 121.9001 122.6398 115.4496 109.0695 109.6613 112.5459 107.9063 109.3767 108.1722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 19 2 2 2 4 4 4 19 19 19 25 25 12 12 12 20 20 20 9 9 20 20 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 7 7 8 8 16 16 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 2 2 2 10 10 10 10 10 10 10 10 10 11 11 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 24 24 24 8 17 18 8 17 18 8 17 18 5 9 8 11 16 8 11 16 6 13 6 13 7 11 16 7 11 16 7 11 16 1 17 18 1 17 18 1 17 18 3 5 3 5 3 5 21 22 23 21 22 23 -26.603 -150.3562 99.1792 -7.9946 -133.5776 112.0099 -131.3492 103.0678 -11.3447 98.2409 -27.3422 -141.7547 0.201 178.5913 94.2122 -144.9966 -26.5027 -98.2352 22.556 141.0499 -7.3232 171.5233 -174.361 4.4856 -61.5876 178.9509 60.2996 175.9333 56.4718 -62.1795 59.0775 -60.3841 -179.0354 -66.2632 57.0269 176.3286 54.9683 178.2584 -62.4399 172.6487 -64.0613 55.2405 170.3629 -11.2889 -65.8064 112.5419 51.6907 -129.9611 -26.0404 91.9266 -147.6147 155.1224 -86.9106 33.5482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5221 LenP2D= 17248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.62D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00140 0.00335 0.00418 0.00888 0.01116 0.01204 0.01401 0.01815 0.02191 0.03463 0.03753 0.03911 0.04057 0.04606 0.04761 0.05064 0.05771 0.05874 0.06723 0.06894 0.07186 0.07656 0.08437 0.08781 0.11279 0.12002 0.13405 0.14466 0.15531 0.15927 0.16026 0.16114 0.16353 0.17608 0.17904 0.18761 0.20051 0.20785 0.22177 0.22952 0.24077 0.24729 0.24925 0.25841 0.26437 0.27833 0.28677 0.29561 0.30267 0.32201 0.32811 0.33047 0.33077 0.33200 0.33255 0.33355 0.33647 0.33721 0.35176 0.43472 0.45597 0.47656 0.48467 0.49343 0.50154 0.50560 0.72808 0.75645 RFO step: Lambda=-3.20905546D-08. 1 2 3 0.00102906 0.00000116 0.00000000 0.00000109 0.00000001 0.00000001 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 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 3.33535 3.03402 3.56202 2.71626 1.87217 2.62307 1.88177 2.37033 2.40651 2.77951 2.61141 1.93765 2.95128 2.91234 2.08432 2.09375 2.88385 2.09298 2.08291 2.08879 2.87889 2.08483 2.08623 2.08456 1.98948 1.75884 1.78744 2.01115 2.01181 1.87566 1.96917 1.91533 2.13762 2.02198 2.09769 1.99360 1.87537 1.89966 1.92310 1.88353 1.88596 1.99448 1.86446 1.91286 1.91392 1.86766 1.90983 2.02729 1.86815 1.82171 1.93977 1.90667 1.89314 2.14175 1.95540 2.18579 2.12753 2.13160 2.02405 1.90729 1.89993 1.98133 1.86901 1.90281 1.90019 -0.46145 -2.62617 1.72358 0.02720 -2.15099 2.12731 -2.12258 1.98242 -0.02247 1.89145 -0.28674 -2.29163 0.01024 3.12926 1.60869 -2.55456 -0.48710 -1.77540 0.34453 2.41199 -0.13508 3.00712 -3.02398 0.11822 -1.05241 3.13832 1.06846 3.09182 0.99937 -1.07049 1.05359 -1.03886 -3.10872 -1.20323 0.93783 3.02617 0.90948 3.05055 -1.14430 2.96501 -1.17711 0.91123 3.03122 -0.13362 -1.08180 2.03655 0.96178 -2.20306 -0.95781 1.07796 -3.08586 2.18317 -2.06424 0.05512 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00002 0.00007 0.00002 -0.00003 0.00012 -0.00002 0.00003 -0.00004 0.00002 0.00008 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00007 0.00002 0.00000 0.00012 0.00003 0.00000 0.00007 -0.00010 -0.00016 -0.00001 -0.00001 0.00018 0.00002 -0.00003 0.00005 0.00002 0.00000 0.00002 -0.00004 -0.00005 0.00004 -0.00002 -0.00011 -0.00007 0.00012 0.00005 -0.00002 -0.00013 0.00015 -0.00001 0.00006 -0.00005 0.00003 -0.00004 -0.00002 0.00008 0.00003 -0.00008 -0.00016 -0.00012 -0.00013 0.00026 0.00035 0.00035 0.00023 0.00032 0.00032 0.00027 0.00035 0.00036 0.00007 -0.00008 0.00052 0.00059 0.00054 0.00035 0.00042 0.00037 -0.00057 -0.00047 -0.00042 -0.00031 0.00048 0.00041 0.00048 0.00036 0.00029 0.00035 0.00040 0.00033 0.00039 -0.00038 -0.00044 -0.00035 -0.00037 -0.00043 -0.00034 -0.00028 -0.00034 -0.00025 -0.00002 -0.00018 0.00006 -0.00010 0.00000 -0.00016 0.00163 0.00171 0.00158 0.00152 0.00161 0.00148 -0.00010 0.00000 0.00006 0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00006 0.00006 -0.00002 0.00004 -0.00009 -0.00001 0.00001 -0.00012 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00009 0.00006 -0.00004 -0.00008 0.00000 -0.00002 0.00017 -0.00013 0.00001 0.00008 -0.00002 -0.00013 0.00003 0.00007 -0.00003 0.00003 0.00004 -0.00003 -0.00006 -0.00003 0.00001 0.00009 0.00002 0.00000 0.00008 -0.00003 -0.00009 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00004 -0.00004 0.00007 -0.00007 0.00003 -0.00003 0.00023 0.00025 0.00026 -0.00056 -0.00050 -0.00052 -0.00066 -0.00061 -0.00063 -0.00058 -0.00053 -0.00055 -0.00008 -0.00011 0.00046 0.00041 0.00038 0.00076 0.00071 0.00069 0.00021 0.00003 -0.00012 -0.00031 -0.00014 -0.00005 -0.00014 -0.00004 0.00005 -0.00004 -0.00014 -0.00005 -0.00013 0.00016 0.00019 0.00017 0.00009 0.00012 0.00010 0.00014 0.00017 0.00014 -0.00026 -0.00028 -0.00033 -0.00035 -0.00019 -0.00022 0.00040 0.00031 0.00029 0.00058 0.00049 0.00047 -0.00019 -0.00002 0.00013 0.00003 -0.00003 0.00017 -0.00001 0.00004 -0.00008 -0.00004 0.00014 -0.00003 0.00006 -0.00008 -0.00002 0.00000 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00013 0.00009 -0.00005 -0.00015 0.00002 -0.00001 0.00029 -0.00009 0.00001 0.00015 -0.00012 -0.00029 0.00002 0.00006 0.00016 0.00006 0.00001 0.00002 -0.00005 -0.00004 0.00004 0.00005 -0.00002 0.00003 0.00005 -0.00014 -0.00016 0.00016 0.00005 -0.00003 -0.00012 0.00014 -0.00004 0.00005 0.00000 0.00007 -0.00007 0.00006 0.00000 0.00005 -0.00011 0.00007 0.00013 0.00013 -0.00029 -0.00015 -0.00017 -0.00043 -0.00029 -0.00030 -0.00032 -0.00018 -0.00019 -0.00001 -0.00019 0.00098 0.00100 0.00092 0.00112 0.00114 0.00106 -0.00036 -0.00044 -0.00054 -0.00062 0.00034 0.00036 0.00034 0.00031 0.00034 0.00031 0.00026 0.00028 0.00026 -0.00022 -0.00025 -0.00019 -0.00027 -0.00031 -0.00024 -0.00014 -0.00017 -0.00011 -0.00027 -0.00046 -0.00026 -0.00045 -0.00019 -0.00038 0.00202 0.00202 0.00187 0.00211 0.00211 0.00195 3.33516 3.03400 3.56215 2.71630 1.87214 2.62324 1.88175 2.37037 2.40643 2.77947 2.61154 1.93762 2.95134 2.91225 2.08430 2.09375 2.88379 2.09296 2.08291 2.08878 2.87889 2.08480 2.08626 2.08456 1.98960 1.75893 1.78739 2.01100 2.01183 1.87564 1.96946 1.91524 2.13763 2.02213 2.09757 1.99331 1.87539 1.89972 1.92326 1.88359 1.88597 1.99449 1.86441 1.91282 1.91396 1.86771 1.90981 2.02732 1.86820 1.82157 1.93961 1.90684 1.89319 2.14173 1.95528 2.18593 2.12749 2.13165 2.02404 1.90736 1.89986 1.98139 1.86901 1.90286 1.90008 -0.46138 -2.62604 1.72371 0.02690 -2.15114 2.12714 -2.12300 1.98214 -0.02277 1.89113 -0.28691 -2.29182 0.01023 3.12907 1.60967 -2.55356 -0.48617 -1.77429 0.34567 2.41305 -0.13544 3.00668 -3.02452 0.11760 -1.05208 3.13868 1.06880 3.09213 0.99971 -1.07018 1.05384 -1.03858 -3.10846 -1.20345 0.93758 3.02599 0.90921 3.05024 -1.14454 2.96487 -1.17729 0.91112 3.03094 -0.13408 -1.08206 2.03610 0.96159 -2.20344 -0.95579 1.07998 -3.08400 2.18528 -2.06213 0.05707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.005247 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.768071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 5 6 7 7 7 8 8 8 8 9 9 10 10 12 13 13 13 2 4 10 19 24 11 25 11 12 9 12 20 9 10 14 15 11 16 17 18 13 21 22 23 1.765 1.6055 1.8849 1.4374 0.9907 1.3881 0.9958 1.2543 1.2735 1.4709 1.3819 1.0254 1.5618 1.5411 1.103 1.108 1.5261 1.1076 1.1022 1.1053 1.5234 1.1032 1.104 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 10 1 11 9 9 12 9 9 9 10 10 14 7 7 7 8 8 11 1 1 1 8 8 17 3 3 5 6 6 7 12 12 12 21 21 22 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 10 19 10 19 19 24 25 12 20 20 10 14 15 14 15 15 8 11 16 11 16 16 8 17 18 17 18 18 5 9 9 7 13 13 21 22 23 22 23 23 113.9886 100.7744 102.4125 115.2306 115.2683 107.4672 112.8251 109.7402 122.4766 115.851 120.1886 114.2248 107.4506 108.8424 110.1858 107.9184 108.0576 114.2751 106.8258 109.5987 109.6595 107.0089 109.4254 116.1552 107.0369 104.376 111.1405 109.2444 108.4691 122.7134 112.0362 125.2365 121.8986 122.132 115.9695 109.2795 108.8582 113.5218 107.0865 109.0228 108.8729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 19 2 2 2 4 4 4 19 19 19 25 25 12 12 12 20 20 20 9 9 20 20 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 7 7 8 8 16 16 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 2 2 2 10 10 10 10 10 10 10 10 10 11 11 9 9 9 9 9 9 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 24 24 24 8 17 18 8 17 18 8 17 18 5 9 8 11 16 8 11 16 6 13 6 13 7 11 16 7 11 16 7 11 16 1 17 18 1 17 18 1 17 18 3 5 3 5 3 5 21 22 23 21 22 -26.4391 -150.4682 98.7541 1.5583 -123.2427 121.8857 -121.6146 113.5844 -1.2872 108.3722 -16.4288 -131.3004 0.5864 179.2936 92.1713 -146.3654 -27.9086 -101.7231 19.7401 138.1969 -7.7395 172.2952 -173.2613 6.7735 -60.2989 179.8126 61.2183 177.1481 57.2597 -61.3346 60.366 -59.5225 -178.1167 -68.9401 53.7339 173.387 52.1094 174.7834 -65.5635 169.8824 -67.4436 52.2095 173.6758 -7.656 -61.9824 116.6858 55.106 -126.2258 -54.8787 61.7626 -176.8069 125.0864 -118.2723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.04166099999992 AuxInfo=1/0/N:13,8,10,12,9,11,7,6,3,5,2,4,1/CRV:4.3,6.3,8.1,10.1,12.1,13.4/rA:25P4OOO1O1O1NCCCC3C3CHHHHHHHHHHHH/rB:s1;;s1;;;;;s7s8;s1s8;s3s5s9;s6s7;s12;s8;s8;s9;s10;s10;s1;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.765266 0.000000 5.016793 3.864796 0.000000 1.605450 2.837464 6.312046 0.000000 5.953668 5.331788 2.337912 7.424636 0.000000 3.214715 3.721405 5.083440 4.660289 4.841783 0.000000 4.143648 4.220854 3.652141 5.676357 2.721016 2.320900 0.000000 2.920576 2.913083 2.972815 4.155428 3.481217 3.582577 2.544057 0.000000 3.487855 3.118023 2.419412 5.005216 2.486610 2.857446 1.470184 1.561606 0.000000 1.884332 2.797743 4.392559 2.949478 4.859326 3.229947 3.138658 1.541738 2.613819 0.000000 4.842380 4.092214 1.390151 6.290608 1.270002 4.213084 2.408374 2.519159 1.528450 3.928086 0.000000 4.038877 4.423278 4.784836 5.533951 3.998429 1.271811 1.382373 3.431631 2.503992 3.454004 3.654849 0.000000 5.435917 5.936405 5.999099 6.844196 4.720085 2.456118 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74226 1.22731 0.95370 1.02796 1.02240 0.44833 1.83220 1.82937 1.83085 0.16403 0.16567 0.16530 0.59833 0.55934 0.57671 0.15852 0.36896 0.34610 1.13237 0.85957 0.93315 0.95850 1.15457 1.14495 1.13197 0.48979 0.47371 0.42920 1.13237 0.85935 0.95683 0.88672 1.20326 1.00684 1.23438 0.42316 0.21501 0.47173 1.13273 0.85910 0.96312 1.01287 0.93546 1.17937 1.19115 0.34611 0.50682 0.52233 1.13257 0.85913 0.97773 0.86176 1.03930 1.28600 1.03690 0.23685 0.45675 0.36485 1.13249 0.85923 0.96738 0.86865 1.06488 1.28297 1.03836 0.29653 0.45218 0.33452 1.15917 0.83114 0.82502 0.71386 1.04500 0.96194 1.10483 0.27941 0.10907 0.36344 1.17431 0.81422 0.72675 0.62094 0.84662 0.90442 0.90289 0.05149 0.15341 0.15330 1.17430 0.81407 0.73335 0.60243 0.86389 0.79000 0.96259 -0.01251 -0.00154 0.18980 1.17423 0.81421 0.70485 0.80267 0.90525 0.91315 0.87586 0.20310 0.19239 0.20333 1.17470 0.81387 0.80997 0.25640 0.84188 0.84772 0.72090 0.11224 0.12494 0.16040 1.17459 0.81421 0.79679 0.23243 0.83955 0.86139 0.76696 0.07178 0.07589 0.11425 1.17418 0.81432 0.72565 0.71695 0.90435 0.91177 0.92482 0.19585 0.20526 0.20225 0.50686 0.22264 0.51105 0.27718 0.49805 0.16257 0.50643 0.21094 0.50399 0.19246 0.49249 0.42462 0.48460 0.17722 0.50473 0.23474 0.50305 0.24465 0.50774 0.26664 0.47134 0.14121 0.47082 0.13819 -4.6893 -1.8409 1.5102 5.2592 -108.0221 -75.8356 -79.8085 -9.3034 -0.0846 6.0001 -20.1334 12.0532 8.0802 -9.3034 -0.0846 6.0001 -207.7292 -60.5120 -10.3174 -53.7847 -16.1791 -11.8631 -9.6712 -10.5562 1.4492 -4.5671 -3007.3139 -1140.5754 -355.3756 -299.7572 182.9737 -17.4177 55.1995 115.8467 26.8097 -587.2795 -379.8180 -303.1142 55.2124 65.7234 -46.9410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.04166099999992 AuxInfo=1/0/N:13,8,10,12,9,11,7,6,3,5,2,4,1/CRV:4.3,6.3,8.1,10.1,12.1,13.4/rA:25P4OOO1O1O1NCCCC3C3CHHHHHHHHHHHH/rB:s1;;s1;;;;;s7s8;s1s8;s3s5s9;s6s7;s12;s8;s8;s9;s10;s10;s1;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.764992 0.000000 5.020955 3.875672 0.000000 1.605535 2.827914 6.194069 0.000000 5.951689 5.245122 2.319907 7.365106 0.000000 3.181602 3.527941 5.108126 4.691007 4.827081 0.000000 4.155404 4.103064 3.654093 5.692081 2.707593 2.321894 0.000000 2.913617 2.915690 2.942334 4.084502 3.502508 3.544092 2.547789 0.000000 3.498068 3.038182 2.417675 4.969446 2.472046 2.853365 1.470852 1.561750 0.000000 1.884941 2.812841 4.374683 2.951403 4.863282 3.148369 3.120726 1.541142 2.605639 0.000000 4.849602 4.039309 1.388069 6.221884 1.254326 4.218726 2.406608 2.524203 1.526069 3.925650 0.000000 4.031642 4.256661 4.800247 5.574526 3.984311 1.273472 1.381896 3.415005 2.501166 3.403767 3.657236 0.000000 5.420365 5.761329 6.025822 6.897824 4.726467 2.450783 2.464600 4.762739 3.852585 4.712535 4.752796 1.523443 0.000000 3.059391 2.650917 2.559336 3.991034 3.832726 4.326935 3.458188 1.102974 2.165354 2.182838 2.706529 4.343274 5.754129 0.000000 3.853020 4.014274 3.297648 4.881773 3.423632 4.239252 2.806939 1.107963 2.187314 2.157171 2.748759 3.839015 4.965568 1.789341 0.000000 3.058535 2.247470 2.653702 4.573318 3.203107 2.548390 2.117300 2.162802 1.107559 2.829204 2.163292 2.641385 4.099655 2.464261 3.078117 0.000000 2.446499 3.544136 4.975962 3.579098 4.983758 2.628489 2.781905 2.194383 2.829630 1.102230 4.241834 2.772444 3.883953 3.102787 2.556000 3.143701 0.000000 2.410268 3.508687 5.004241 2.869392 5.606896 4.187347 4.083041 2.172518 3.543133 1.105342 4.693920 4.418658 5.626196 2.548132 2.428616 3.846600 1.791262 0.000000 1.437385 2.504379 5.716353 2.571770 6.275699 2.351221 4.077940 3.736787 3.845970 2.691762 5.305402 3.485990 4.700365 4.141288 4.648083 3.279603 2.680426 3.417115 0.000000 5.133807 5.028544 3.830323 6.638594 2.252691 3.234919 1.025360 3.156859 2.128374 3.925276 2.452743 2.094281 2.612990 4.033393 3.101230 2.935496 3.559825 4.777504 5.093878 0.000000 5.510183 6.162489 6.849503 6.852091 5.653388 2.744928 3.213947 5.180298 4.543553 4.824759 5.604015 2.155898 1.103243 6.219312 5.342329 4.786164 3.843791 5.623175 4.690105 3.444625 0.000000 5.944791 6.116116 6.459832 7.444747 5.186521 2.780227 3.168864 5.534719 4.439518 5.511821 5.242895 2.151024 1.103985 6.444558 5.857120 4.476816 4.753137 6.491187 5.062547 3.322564 1.775286 0.000000 6.137705 6.401429 6.023245 7.621358 4.366978 3.367350 2.579910 4.967770 4.046469 5.154190 4.663849 2.208868 1.103103 5.974663 4.953561 4.523831 4.358187 6.000589 5.594674 2.282208 1.796476 1.795402 0.000000 2.335237 0.990709 4.450925 2.904869 6.049471 4.357508 5.068215 3.813583 3.970429 3.669253 4.827068 5.176020 6.660843 3.370124 4.889728 3.126550 4.440808 4.215532 3.039359 5.983954 7.048237 6.940127 7.339034 0.000000 6.012982 4.827042 0.995789 7.153440 2.405209 5.982506 4.365036 3.832735 3.287415 5.313167 1.962661 5.568409 6.676109 3.437773 4.010653 3.578335 5.887698 5.890826 6.703037 4.348999 7.556999 7.072447 6.552402 5.335273 0.000000 0.8205300 0.4914309 0.3485690 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5225 LenP2D= 17267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1006.53000309782 -1006.54799516008 -0.017992062257 -1003.57601523224 2.971979927838 -1006.63127058596 -3.055255353717 -1007.02557370380 -0.394303117841 -1007.04495862435 -0.019384920548 -1007.08568260768 -0.040723983332 -1007.08838950622 -0.002706898539 -1007.08883053503 -0.000441028816 -1007.08896395207 -0.000133417034 -1007.08905812875 -0.000094176679 -1007.08918951701 -0.000131388266 -1007.08922614679 -0.000036629776 -1007.08922743699 -0.000001290198 -1007.08918521526 0.000042221732 -1007.08918541876 -0.000000203503 -1007.08918529637 0.000000122394 -1007.08918546337 -0.000000167001 -1007.08918546815 -0.000000004783 -1007.08918546837 -0.000000000221 -1007.08918546851 -0.000000000137 -1007.08918546853 -0.000000000023 -1007.08918547 22 1.003046541890e+03 -4.312802031429e+03 1.332731310340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84492480e+00 -7.24254951e-01 5.94147472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000061006 -0.000088616 -0.000008907 -0.000027922 -0.000076639 0.000144829 -0.002168626 0.002390961 0.001830144 -0.000038854 -0.000155834 0.000003789 0.017794882 0.000058345 -0.008296797 0.000706678 0.000115092 -0.000792229 0.000351857 0.000108261 0.000599984 0.000233579 -0.000238473 0.000227965 -0.001397411 -0.000200162 0.000562375 -0.000035281 -0.000021885 0.000019608 -0.014109855 -0.001649667 0.006055205 -0.000595965 -0.000112059 0.000366281 -0.000071863 -0.000015962 0.000079794 0.000022540 0.000106649 -0.000266164 0.000152667 -0.000255177 -0.000061452 -0.000102449 -0.000106191 -0.000197482 -0.000231949 0.000001012 -0.000312189 -0.000124224 0.000256244 0.000208168 0.000108830 0.000137207 0.000049228 -0.000162272 -0.000182630 -0.000134126 0.000051335 -0.000011096 0.000144358 0.000074232 0.000103868 -0.000080033 -0.000120229 -0.000085938 -0.000058500 -0.000079185 0.000123891 -0.000131112 -0.000291521 -0.000201201 0.000047263 0.017794882 0.002928689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.08995444576 -1007.08997209518 -0.000017649423 -1007.08997198980 0.000000105385 -1007.08997212308 -0.000000133289 -1007.08997212922 -0.000000006138 -1007.08997213157 -0.000000002344 -1007.08997213160 -0.000000000036 -1007.08997213160 -0.000000000001 -1007.08997213161 -0.000000000005 -1007.08997213 9 1.003099222678e+03 -4.319171047548e+03 1.335899490560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.450274 -18.836198 -18.793887 -18.777206 -18.745321 -18.720735 -14.043285 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74226 1.22731 0.95371 1.02793 1.02365 0.44447 1.83167 1.83004 1.83057 0.16430 0.16538 0.16543 0.58992 0.56970 0.57192 0.13844 0.38909 0.34333 1.13238 0.85957 0.93343 0.95858 1.14983 1.16494 1.11689 0.49418 0.48083 0.41717 1.13236 0.85936 0.95604 0.88612 1.20212 1.00100 1.24419 0.42155 0.20917 0.48147 1.13273 0.85910 0.96300 1.01198 0.93292 1.18513 1.18862 0.34493 0.50977 0.52103 1.13254 0.85916 0.97640 0.85530 1.04861 1.29255 1.03401 0.22578 0.45461 0.36405 1.13249 0.85923 0.96696 0.86960 1.06624 1.27961 1.04061 0.29350 0.45234 0.33546 1.15919 0.83112 0.82648 0.71407 1.03963 0.96284 1.10563 0.27902 0.11642 0.36891 1.17431 0.81423 0.72680 0.62120 0.84667 0.90260 0.90436 0.06023 0.14766 0.16416 1.17429 0.81406 0.73257 0.60713 0.86319 0.78866 0.96704 -0.02512 -0.00131 0.19085 1.17423 0.81420 0.70478 0.80576 0.90746 0.91387 0.87320 0.21007 0.18206 0.20488 1.17467 0.81388 0.80957 0.24589 0.84896 0.85356 0.72133 0.11073 0.12366 0.16494 1.17459 0.81420 0.79706 0.23084 0.84218 0.86187 0.76377 0.06528 0.07752 0.11532 1.17418 0.81433 0.72634 0.71330 0.89845 0.90921 0.93228 0.18232 0.19680 0.22225 0.50716 0.22204 0.51127 0.27637 0.49534 0.15413 0.50656 0.20901 0.50420 0.19076 0.49461 0.42902 0.48435 0.18011 0.50394 0.24242 0.50298 0.23982 0.51002 0.26936 0.47095 0.14086 0.47087 0.13863 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 P O O O O O N C C C C C C H H H H H H H H H H H H 0.990886 -0.707796 -0.393373 -0.649218 -0.243014 -0.296045 -0.403321 -0.362208 -0.111353 -0.790511 0.132817 0.257369 -0.769471 0.270801 0.212357 0.350530 0.284434 0.305043 0.076377 0.335539 0.253632 0.257201 0.220624 0.388198 0.390503 0.00000 -1.81048802e+00 -5.75035015e-01 6.32079477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6018 -1.4616 1.6066 5.0886 -108.6986 -74.5617 -79.5806 -7.0743 0.1129 5.5891 -21.0850 13.0519 8.0330 -7.0743 0.1129 5.5891 -210.3402 -56.2781 -12.8547 -50.6638 -4.3556 -7.5698 -9.5214 -9.6482 2.6243 -3.0576 -3003.1106 -1128.4806 -357.6106 -245.8017 200.9544 -10.1260 59.1207 123.6627 35.3890 -570.2277 -379.2037 -299.1680 49.8511 65.3637 -44.9864 0 -1007.0899721 3.304E-9 2.078E-5 -15.6761551,9.7037805,5.9723746,-5.2595674,0.0839639,4.1553676 C01 [X(C6H12N1O5P1)] -1.810488 -0.575035 0.6320795 @ -0.000012587 -0.000030679 -0.000032581 0.000038078 0.000045199 0.000006393 0.000037207 -0.000044241 -0.000021589 -0.000004937 0.000014169 0.000007703 -0.000034106 -0.000022098 0.000016875 -0.000028657 -0.000007089 0.000027448 -0.000005810 -0.000067502 0.000006122 0.000025025 -0.000005466 0.000015900 0.000004092 -0.000004084 -0.000008010 -0.000016124 0.000003506 0.000018343 0.000018731 0.000078592 -0.000012731 0.000008963 0.000041794 -0.000044479 0.000002553 -0.000016136 0.000023698 0.000000107 0.000002573 0.000001425 0.000003519 -0.000002757 -0.000000378 -0.000002068 -0.000001480 0.000001020 -0.000010642 -0.000007631 0.000000655 0.000007493 0.000008464 -0.000009942 -0.000007256 0.000010965 -0.000000806 0.000010737 0.000010330 0.000008917 -0.000014138 -0.000001946 -0.000001292 -0.000007862 -0.000006640 -0.000002327 -0.000008392 -0.000001699 -0.000002135 -0.000010812 0.000000320 0.000000905 0.000006887 0.000003535 0.000000867 197.04166099999992 AuxInfo=1/0/N:13,8,10,12,9,11,7,6,3,5,2,4,1/CRV:4.3,6.3,8.1,10.1,12.1,13.4/rA:25P4OOO1O1O1NCCCC3C3CHHHHHHHHHHHH/rB:s1;;s1;;;;;s7s8;s1s8;s3s5s9;s6s7;s12;s8;s8;s9;s10;s10;s1;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000195783 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H12NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.04166099999992 0 1 AuxInfo=1/0/N:13,8,10,12,9,11,7,6,3,5,2,4,1/CRV:4.3,6.3,8.1,10.1,12.1,13.4/rA:25P4OOO1O1O1NCCCC3C3CHHHHHHHHHHHH/rB:s1;;s1;;;;;s7s8;s1s8;s3s5s9;s6s7;s12;s8;s8;s9;s10;s10;s1;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14558.inp" -scrdir="/scratch/" chk=000195783-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 000195783 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 31 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000251 0.000052 0.050678 0.014206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.826159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.0823439052 162 372 162 55 55 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 25 25 25 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 0 197.04166099999992 AuxInfo=1/0/N:13,8,10,12,9,11,7,6,3,5,2,4,1/CRV:4.3,6.3,8.1,10.1,12.1,13.4/rA:25P4OOO1O1O1NCCCC3C3CHHHHHHHHHHHH/rB:s1;;s1;;;;;s7s8;s1s8;s3s5s9;s6s7;s12;s8;s8;s9;s10;s10;s1;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.764992 0.000000 5.020955 3.875671 0.000000 1.605536 2.827914 6.194070 0.000000 5.951689 5.245122 2.319907 7.365106 0.000000 3.181602 3.527941 5.108125 4.691008 4.827081 0.000000 4.155404 4.103064 3.654092 5.692081 2.707593 2.321894 0.000000 2.913617 2.915690 2.942334 4.084502 3.502509 3.544092 2.547790 0.000000 3.498067 3.038182 2.417675 4.969446 2.472046 2.853365 1.470852 1.561750 0.000000 1.884941 2.812842 4.374683 2.951403 4.863282 3.148369 3.120726 1.541143 2.605639 0.000000 4.849601 4.039308 1.388069 6.221884 1.254326 4.218726 2.406607 2.524203 1.526069 3.925650 0.000000 4.031642 4.256660 4.800247 5.574527 3.984311 1.273472 1.381897 3.415006 2.501167 3.403766 3.657236 0.000000 5.420365 5.761328 6.025822 6.897825 4.726466 2.450783 2.464600 4.762740 3.852585 4.712534 4.752795 1.523443 0.000000 3.059390 2.650917 2.559336 3.991034 3.832726 4.326935 3.458188 1.102973 2.165353 2.182838 2.706529 4.343274 5.754129 0.000000 3.853020 4.014274 3.297648 4.881773 3.423632 4.239251 2.806938 1.107964 2.187314 2.157171 2.748759 3.839015 4.965568 1.789341 0.000000 3.058534 2.247469 2.653702 4.573319 3.203107 2.548389 2.117300 2.162802 1.107558 2.829203 2.163291 2.641385 4.099655 2.464261 3.078117 0.000000 2.446499 3.544137 4.975963 3.579098 4.983758 2.628490 2.781906 2.194384 2.829630 1.102230 4.241833 2.772444 3.883953 3.102787 2.555999 3.143700 0.000000 2.410267 3.508687 5.004240 2.869392 5.606896 4.187347 4.083041 2.172518 3.543132 1.105342 4.693919 4.418658 5.626196 2.548131 2.428615 3.846599 1.791262 0.000000 1.437386 2.504379 5.716353 2.571771 6.275699 2.351221 4.077941 3.736788 3.845970 2.691762 5.305402 3.485990 4.700365 4.141289 4.648084 3.279603 2.680426 3.417115 0.000000 5.133807 5.028544 3.830324 6.638594 2.252691 3.234919 1.025360 3.156860 2.128375 3.925277 2.452743 2.094282 2.612990 4.033393 3.101230 2.935496 3.559826 4.777504 5.093879 0.000000 5.510183 6.162490 6.849504 6.852091 5.653388 2.744928 3.213948 5.180300 4.543554 4.824759 5.604015 2.155898 1.103243 6.219312 5.342329 4.786164 3.843791 5.623175 4.690105 3.444626 0.000000 5.944791 6.116116 6.459832 7.444748 5.186521 2.780227 3.168864 5.534720 4.439518 5.511820 5.242895 2.151024 1.103985 6.444558 5.857120 4.476816 4.753138 6.491187 5.062547 3.322564 1.775286 0.000000 6.137705 6.401429 6.023245 7.621358 4.366978 3.367349 2.579909 4.967771 4.046470 5.154189 4.663850 2.208868 1.103102 5.974663 4.953560 4.523830 4.358186 6.000589 5.594673 2.282208 1.796475 1.795401 0.000000 2.335236 0.990709 4.450925 2.904870 6.049471 4.357507 5.068216 3.813582 3.970429 3.669253 4.827067 5.176020 6.660842 3.370124 4.889728 3.126550 4.440808 4.215532 3.039359 5.983955 7.048238 6.940127 7.339034 0.000000 6.012982 4.827042 0.995790 7.153441 2.405209 5.982506 4.365036 3.832735 3.287415 5.313167 1.962661 5.568410 6.676109 3.437773 4.010653 3.578336 5.887699 5.890826 6.703038 4.349000 7.557000 7.072448 6.552402 5.335274 0.000000 C6H12NO5P 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 0 197.04166099999992 AuxInfo=1/0/N:13,8,10,12,9,11,7,6,3,5,2,4,1/CRV:4.3,6.3,8.1,10.1,12.1,13.4/rA:25P4OOO1O1O1NCCCC3C3CHHHHHHHHHHHH/rB:s1;;s1;;;;;s7s8;s1s8;s3s5s9;s6s7;s12;s8;s8;s9;s10;s10;s1;s7;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8205300 0.4914309 0.3485690 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= 5671 NPrTT= 28274 LenC2= 5225 LenP2D= 17267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.63D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1006.53194441069 -1005.78985177473 0.742092635959 -1006.56196987386 -0.772118099132 -1006.93336868844 -0.371398814583 -1007.04745224527 -0.114083556830 -1007.08193388951 -0.034481644242 -1007.08858114437 -0.006647254855 -1007.08964523151 -0.001064087146 -1007.08981365268 -0.000168421169 -1007.08983529084 -0.000021638157 -1007.08983922630 -0.000003935464 -1007.08999026346 -0.000151037158 -1007.08998880289 0.000001460575 -1007.08999062160 -0.000001818715 -1007.08999061413 0.000000007468 -1007.08999063753 -0.000000023394 -1007.08999064029 -0.000000002758 -1007.08999064061 -0.000000000327 -1007.08999064068 -0.000000000064 -1007.08999064068 0.000000000000 -1007.08999064 20 1.003099043276e+03 -4.319170660049e+03 1.335899282228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.54D-15 1.28D-09 XBig12= 2.00D+02 4.72D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 1.49D+02 3.27D+00. 75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 2.13D-01 4.26D-02. 75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 1.53D-04 9.46D-04. 54 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 1.25D-08 1.59D-05. 7 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 1.12D-12 9.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.150 -1.877 115.643 -3.860 0.842 83.696 251.353 -3.405 184.369 -13.706 -1.317 149.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057.800S 2017-12-12T03:00:14.000+01:00 -76.45027 -18.83620 -18.79389 -18.77722 -18.74535 -18.72073 -14.04330 -10.06300 -10.01784 -9.97234 -9.92776 -9.92405 -9.91393 -6.42489 -4.64271 -4.64018 -4.63888 -1.04509 -0.96546 -0.95845 -0.93207 -0.86350 -0.85405 -0.74890 -0.69850 -0.67099 -0.60694 -0.58357 -0.55302 -0.53994 -0.48410 -0.46399 -0.45193 -0.43840 -0.43019 -0.42669 -0.41768 -0.40676 -0.38315 -0.37804 -0.36915 -0.35772 -0.35345 -0.34664 -0.33851 -0.33166 -0.31781 -0.30026 -0.29827 -0.26276 -0.26063 -0.23571 -0.22383 -0.21708 -0.20610 -0.07648 -0.03800 -0.01764 0.01491 0.01876 0.04606 0.05171 0.06610 0.07472 0.09502 0.09975 0.11063 0.12488 0.12664 0.13719 0.14179 0.15209 0.15811 0.16266 0.18054 0.18476 0.20195 0.22034 0.24109 0.24206 0.25400 0.25976 0.26526 0.28428 0.30086 0.31230 0.32447 0.34567 0.36284 0.36611 0.38536 0.38801 0.40560 0.41775 0.43236 0.44408 0.45655 0.46589 0.47359 0.49530 0.50432 0.53172 0.56981 0.58205 0.59131 0.63156 0.63760 0.64318 0.66486 0.67617 0.70419 0.73142 0.74371 0.75440 0.76861 0.78341 0.80128 0.81166 0.82138 0.83887 0.84920 0.86876 0.90071 0.92203 0.94429 0.96210 0.99292 1.01941 1.02896 1.04897 1.06016 1.10265 1.11181 1.13026 1.16990 1.18827 1.21789 1.26379 1.34311 1.43316 1.45160 1.58169 1.58290 1.67057 1.68832 4.63965 4.67040 4.75533 6.23424 22.36329 22.39235 22.54365 22.59836 22.61194 22.63907 31.47127 41.41007 41.43693 41.49889 41.50655 41.55050 166.59039 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 P O O O O O N C C C C C C H H H H H H H H H H H H 0.990763 -0.707767 -0.393371 -0.649231 -0.242987 -0.296054 -0.403334 -0.362139 -0.111502 -0.790388 0.132758 0.257403 -0.769468 0.270800 0.212329 0.350638 0.284395 0.305026 0.076415 0.335554 0.253636 0.257192 0.220627 0.388208 0.390499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O N C C C C C C 1.067177 -0.319559 -0.002872 -0.649231 -0.242987 -0.296054 -0.067781 0.120990 0.239136 -0.200967 0.132758 0.257403 -0.038013 0.00000 -1.97193393e+00 -2.01318253e-01 2.81995364e-01 1.32150361e+02 -1.87673120e+00 1.15642695e+02 -3.86038880e+00 8.42243343e-01 8.36958390e+01 -14.9508 -11.1829 0.0010 0.0015 0.0016 3.0610 30.5172 57.6520 62.4694 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 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 30.2334 57.6380 62.4546 67.3059 88.2264 98.0990 107.1187 153.1508 162.7780 173.1161 202.8768 225.2148 283.3840 303.0277 341.1202 344.0846 396.1714 445.5230 508.0858 561.0289 586.3534 592.2737 613.7614 615.3400 648.7338 670.1464 695.9781 773.3977 831.1891 860.1835 877.9916 933.8042 966.3466 977.1317 987.2538 999.9236 1041.4302 1043.9999 1065.3383 1088.9733 1125.4669 1191.9794 1214.1028 1258.3517 1271.5150 1298.2278 1329.1936 1351.5322 1356.1686 1391.8406 1425.3834 1447.8949 1450.3901 1467.3674 1493.5850 1602.9403 1643.2574 2259.0398 2993.9285 3000.0072 3010.3245 3023.9880 3082.5923 3098.0602 3099.8070 3106.2880 3500.3066 3514.0297 3592.3483 7.9989 6.5630 4.6640 1.3211 6.2406 4.4288 3.2151 3.5360 2.2009 3.8662 3.7096 2.4664 5.6507 3.2749 4.1675 3.9654 2.7574 3.8006 3.4436 2.4246 2.8180 3.1038 2.9537 2.6502 1.3710 3.7722 3.4982 1.7733 1.2361 1.1479 4.2556 2.1228 2.0890 2.8866 2.1458 1.9126 2.0285 1.8245 2.5687 2.5339 2.4496 1.3669 1.1872 1.3871 1.8495 1.2927 1.2049 1.3344 2.3344 1.2261 1.0810 1.0927 1.0489 1.1159 2.0314 6.2904 7.8688 1.0407 1.0673 1.0360 1.0800 1.0596 1.0990 1.0980 1.1010 1.1011 1.0775 1.0642 1.0661 0.0043 0.0128 0.0107 0.0035 0.0286 0.0251 0.0217 0.0489 0.0344 0.0683 0.0900 0.0737 0.2674 0.1772 0.2857 0.2766 0.2550 0.4445 0.5238 0.4496 0.5708 0.6415 0.6556 0.5912 0.3400 0.9981 0.9984 0.6250 0.5032 0.5004 1.9328 1.0906 1.1494 1.6238 1.2322 1.1267 1.2962 1.1717 1.7177 1.7704 1.8281 1.1443 1.0311 1.2941 1.7618 1.2837 1.2542 1.4361 2.5296 1.3995 1.2940 1.3496 1.3000 1.4156 2.6700 9.5227 12.5190 3.1291 5.6369 5.4938 5.7666 5.7091 6.1527 6.2091 6.2333 6.2595 7.7782 7.7426 8.1063 0.6244 1.2530 1.4952 0.9109 14.2754 2.1806 0.3879 4.6269 78.6847 5.4682 40.7635 13.6111 3.8403 38.0606 32.5871 2.3763 8.6228 17.6913 36.3427 43.7405 24.2705 6.9813 42.4505 49.3790 14.3169 225.0937 31.0137 21.3750 44.0412 8.8250 6.9820 1.3645 30.4430 7.9387 11.9921 1.8194 146.7428 33.1560 170.3074 62.3786 9.3048 1.8986 1.6012 9.5036 10.4117 21.3147 34.1013 2.5477 133.3395 63.0308 22.3414 36.2299 17.5730 45.5978 181.6461 259.7288 156.6658 49.9999 38.7604 8.6183 13.7328 10.6542 1.8624 7.7173 8.8270 16.9230 66.4658 32.0383 42.1637 15 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.00 0.17 -0.27 0.16 -0.15 0.06 -0.20 0.06 0.38 0.05 -0.03 0.05 0.16 -0.07 -0.07 -0.21 0.05 0.00 0.05 -0.01 -0.10 -0.06 -0.02 -0.02 -0.02 -0.01 -0.11 -0.01 -0.07 0.03 -0.01 0.01 -0.02 -0.03 0.10 0.02 0.12 0.00 -0.07 -0.15 0.00 -0.17 -0.06 -0.05 0.01 -0.04 -0.01 -0.12 0.08 0.00 -0.16 -0.03 -0.27 -0.10 -0.13 0.10 0.03 0.19 0.19 -0.03 0.09 0.02 0.08 0.16 0.15 0.04 0.21 0.20 -0.05 0.03 -0.17 0.08 -0.16 -0.01 -0.05 -0.07 0.02 -0.25 0.10 0.08 -0.05 0.25 0.04 0.14 -0.10 -0.04 0.06 -0.37 -0.02 0.07 0.09 -0.04 0.01 0.01 -0.01 0.04 0.02 0.00 0.03 0.02 0.04 0.00 -0.02 0.01 0.02 -0.05 -0.03 0.04 0.07 -0.03 0.03 0.13 -0.05 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