Gaussian 09 GINC-KIMIK2161 CBGUSER 000124576 EM64L-G09RevD.01 26-Aug-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 129.010761 0 1 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:1.3,2.3,7.1,8.4/rA:16P4OOO1NCC3C3HHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s5;s5;s2;s3;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27834.inp" -scrdir="/scratch/" chk=000124576.chk nprocshared=12 mem=21GB #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 000124576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 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 (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 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 2 3 4 6 13 14 6 11 12 7 9 8 10 15 16 1.6183 1.6182 1.5007 1.7833 0.9809 0.9808 1.4558 1.0197 1.0197 1.4952 1.0953 1.3379 1.0875 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 6 11 1 1 1 5 5 7 6 6 8 7 7 15 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 4 6 4 6 6 13 14 11 12 12 5 7 9 7 9 9 8 10 10 15 16 16 102.6023 114.8595 103.9152 114.681 103.4775 115.6689 118.8817 118.8925 109.5738 109.4782 105.6467 102.6941 109.7473 110.2473 112.2575 109.8407 111.6975 123.7263 117.9819 118.2917 120.4198 121.5716 118.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 11 11 11 12 12 12 1 1 5 5 9 9 6 6 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 14 14 14 5 7 9 5 7 9 5 7 9 1 7 9 1 7 9 8 10 8 10 8 10 15 16 15 16 74.4401 -50.6702 -178.0165 -74.4104 50.8169 177.7122 -173.6019 66.8351 -56.607 -66.7127 173.7243 50.2822 59.557 -60.006 176.5519 60.528 178.3294 -56.7563 175.9566 -66.242 58.6723 -122.9665 56.9025 123.5059 -56.6251 -0.38 179.489 179.9216 -0.0392 0.0529 -179.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2274 LenP2D= 7969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.73D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00107 0.00257 0.00412 0.00473 0.01304 0.01746 0.02921 0.03096 0.04031 0.05232 0.06129 0.06722 0.07907 0.10115 0.11420 0.12456 0.14964 0.15836 0.15888 0.16001 0.16014 0.16097 0.17347 0.17927 0.19978 0.21320 0.22141 0.32207 0.33706 0.34260 0.35136 0.35455 0.35537 0.41118 0.44395 0.44420 0.49444 0.51222 0.51242 0.58303 0.71418 RFO step: Lambda=-5.41367501D-08. 1 2 0.00084107 0.00000098 0.00000134 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.31688 3.30163 3.02323 3.73981 1.87451 1.87063 2.71224 1.93235 1.93155 2.84926 2.08301 2.55996 2.07845 2.06962 2.07190 1.78935 1.96730 1.82235 2.00481 1.67128 2.15614 1.96627 2.01761 2.02318 2.03329 1.99590 1.95302 1.87584 1.75837 1.97703 1.94108 1.94586 2.16649 2.02008 2.09641 2.11476 2.12662 2.04180 2.21522 0.05006 -2.33325 -1.35710 0.78292 3.07289 -2.64557 1.45657 -0.58175 -0.82115 -3.00220 1.24266 1.36090 -0.82015 -2.85848 1.03666 -3.12267 -0.91491 -1.38928 0.73458 2.94234 -1.74986 1.36999 2.36678 -0.79655 0.16156 -3.00178 3.12682 -0.01249 0.00787 -3.13144 -0.00009 0.00000 0.00010 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00040 0.00009 -0.00002 -0.00022 -0.00004 0.00001 -0.00013 -0.00004 -0.00004 0.00012 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00056 -0.00008 -0.00051 -0.00027 -0.00008 0.00041 0.00028 0.00008 0.00001 0.00006 0.00003 0.00031 -0.00017 -0.00004 -0.00003 0.00006 -0.00013 -0.00003 -0.00003 0.00006 0.00002 0.00000 -0.00001 -0.00080 -0.00080 -0.00085 -0.00210 -0.00196 -0.00165 -0.00047 -0.00051 -0.00028 0.00001 -0.00003 0.00019 -0.00018 -0.00022 0.00001 -0.00001 -0.00003 -0.00018 -0.00015 -0.00016 -0.00032 -0.00028 -0.00034 -0.00053 -0.00059 -0.00048 -0.00054 -0.00016 0.00006 -0.00010 0.00013 -0.00018 0.00004 0.00014 -0.00010 0.00000 0.00000 0.00009 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00011 0.00007 -0.00047 -0.00016 0.00020 0.00023 0.00006 -0.00011 0.00002 0.00003 0.00010 0.00004 0.00024 -0.00016 -0.00005 -0.00008 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00003 -0.00158 -0.00151 -0.00146 -0.00154 -0.00147 -0.00113 -0.00062 -0.00076 -0.00079 -0.00053 -0.00067 -0.00070 -0.00043 -0.00057 -0.00059 0.00023 0.00054 0.00045 -0.00001 0.00030 0.00021 0.00054 0.00048 0.00034 0.00028 0.00048 0.00042 -0.00014 0.00026 -0.00008 0.00032 -0.00058 0.00014 0.00013 -0.00032 -0.00004 0.00001 -0.00005 -0.00002 -0.00003 0.00009 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00067 0.00000 -0.00097 -0.00043 0.00012 0.00064 0.00034 -0.00003 0.00002 0.00009 0.00013 0.00035 0.00007 -0.00020 -0.00008 -0.00002 -0.00012 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00238 -0.00230 -0.00232 -0.00365 -0.00342 -0.00278 -0.00109 -0.00127 -0.00107 -0.00052 -0.00070 -0.00050 -0.00061 -0.00079 -0.00059 0.00022 0.00051 0.00027 -0.00016 0.00014 -0.00011 0.00026 0.00014 -0.00019 -0.00031 0.00000 -0.00012 -0.00030 0.00032 -0.00017 0.00045 3.31629 3.30177 3.02336 3.73949 1.87447 1.87064 2.71220 1.93233 1.93152 2.84936 2.08303 2.55995 2.07846 2.06963 2.07190 1.79002 1.96730 1.82138 2.00438 1.67140 2.15678 1.96661 2.01758 2.02321 2.03337 1.99603 1.95337 1.87591 1.75817 1.97695 1.94106 1.94574 2.16648 2.02006 2.09643 2.11478 2.12658 2.04182 2.21284 0.04776 -2.33557 -1.36074 0.77950 3.07011 -2.64666 1.45530 -0.58283 -0.82167 -3.00290 1.24216 1.36029 -0.82094 -2.85906 1.03688 -3.12216 -0.91464 -1.38943 0.73472 2.94223 -1.74960 1.37013 2.36660 -0.79686 0.16156 -3.00190 3.12652 -0.01217 0.00770 -3.13099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000021 0.004744 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.439137e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 2 3 4 6 13 14 6 11 12 7 9 8 10 15 16 1.7552 1.7471 1.5998 1.979 0.9919 0.9899 1.4353 1.0226 1.0221 1.5078 1.1023 1.3547 1.0999 1.0952 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 6 11 1 1 1 5 5 7 6 6 8 7 7 15 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 3 4 6 4 6 6 13 14 11 12 12 5 7 9 7 9 9 8 10 10 15 16 16 102.5222 112.7181 104.4132 114.8672 95.7572 123.5378 112.6591 115.6004 115.92 116.4987 114.3564 111.9 107.4779 100.7471 113.2754 111.2154 111.4894 124.1309 115.742 120.1154 121.1667 121.8466 116.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 2 2 3 3 3 4 4 4 11 11 11 12 12 12 1 1 5 5 9 9 6 6 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 13 13 13 14 14 14 5 7 9 5 7 9 5 7 9 1 7 9 1 7 9 8 10 8 10 8 10 15 16 15 126.923 2.8684 -133.6856 -77.7561 44.8579 176.0634 -151.5797 83.4553 -33.332 -47.0483 -172.0133 71.1994 77.9737 -46.9913 -163.7786 59.3962 -178.9156 -52.4204 -79.5996 42.0885 168.5837 -100.2595 78.4948 135.6066 -45.6392 9.2565 -171.9893 179.1538 -0.7154 0.4511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:1.3,2.3,7.1,8.4/rA:16P4OOO1NCC3C3HHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s5;s5;s2;s3;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.618281 0.000000 1.618209 2.525895 0.000000 1.500721 2.629244 2.626568 0.000000 2.537824 3.889783 2.979670 3.079034 0.000000 1.783293 2.680855 2.672799 2.784028 1.455826 0.000000 2.686525 3.142985 3.995578 3.246811 2.450286 1.495169 0.000000 3.762492 3.761462 4.974815 4.479551 3.534064 2.499359 1.337889 0.000000 2.394091 2.873460 2.813300 3.683753 2.097965 1.095280 2.155470 2.644649 0.000000 2.963148 3.564046 4.429294 2.985476 2.802023 2.223477 1.087458 2.086059 3.118031 0.000000 2.664208 4.069310 2.506546 3.314748 1.019670 2.038089 3.329108 4.367476 2.367399 3.738282 0.000000 3.474721 4.680158 3.863559 4.052077 1.019742 2.036997 2.710546 3.524996 2.377863 3.143872 1.624955 0.000000 2.261511 0.980906 2.912490 2.919567 4.725978 3.613946 4.043684 4.651631 3.822661 4.330837 4.822624 5.575300 0.000000 2.261493 2.912318 0.980820 2.916998 3.868631 3.606877 4.850295 5.842199 3.769384 5.187423 3.338446 4.781305 2.977165 0.000000 4.607277 4.511513 5.942528 5.104323 4.413309 3.482888 2.106121 1.084598 3.725869 2.402571 5.316737 4.356385 5.313587 6.772508 0.000000 4.092828 3.922039 5.042172 5.086879 3.846243 2.754372 2.117722 1.084315 2.441721 3.066084 4.522212 3.740709 4.829783 5.929625 1.859205 0.000000 2.5286900 1.3811100 1.1690838 -9.95256 -9.91404 -9.90220 -6.47009 -4.68685 -4.68606 -4.68306 -1.01737 -0.95930 -0.89860 -0.84569 -0.72265 -0.65909 -0.58721 -0.53800 -0.51245 -0.47943 -0.44419 -0.41670 -0.40421 -0.39060 -0.36516 -0.34562 -0.34155 -0.32280 -0.29517 -0.28913 -0.25080 -0.23621 -0.23063 -0.19815 -0.04280 -0.00377 0.02314 0.05538 0.08829 0.09254 0.10902 0.12241 0.12636 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0.02380 0.00389 -0.00753 0.00142 0.00047 0.00192 0.00040 0.00216 0.00007 0.00003 0.00040 0.00007 0.00017 0.00221 -0.00078 0.00091 0.00070 -0.00207 -0.00020 0.00064 -0.00181 -0.01027 -0.00245 -0.00320 0.00880 -0.02377 0.03854 0.00694 -0.04996 0.01033 0.03557 -0.05943 -0.00836 -0.03964 -0.04430 0.01479 0.00973 0.14665 0.00885 -0.00923 0.01552 -0.00146 -0.02212 -0.00874 -0.03935 -0.04291 0.04464 -0.00254 0.08697 -0.39233 -0.16558 -0.51335 0.25429 0.37527 0.40477 -0.55739 -0.44570 -0.94530 1.47601 -0.21882 -0.18766 1.27381 -1.41027 -0.86319 -0.02938 0.39416 0.10380 0.27828 -0.79791 -0.38820 0.48662 0.62680 -2.85330 -0.25104 -0.73075 0.08735 -0.01287 -0.23602 -0.24238 0.01090 -0.05642 -0.10250 -0.14823 0.09447 0.12841 -0.61492 -0.52947 -0.86848 0.28858 -0.66949 -0.48019 -0.47513 -0.29470 -2.17692 -1.99442 -2.16088 -1.24695 0.09310 -0.81007 0.39592 0.16361 -0.01209 0.07655 -0.06659 -0.04049 -0.07745 0.06863 -0.00014 0.01143 -0.02363 -0.01256 -0.01286 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 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74221 1.22737 0.95281 1.02768 1.05451 0.11029 1.83351 1.82925 1.83378 0.16446 0.16619 0.16447 0.60843 0.55100 0.60391 0.36297 0.32261 0.14523 1.13217 0.85967 0.92125 0.94210 1.17159 1.05577 1.28417 0.45844 0.31635 0.54278 1.13215 0.85970 0.91853 0.94300 1.02383 1.26409 1.22811 0.28721 0.53696 0.51286 1.13255 0.85915 0.95518 0.99106 1.18188 1.18829 1.01767 0.47704 0.46649 0.33157 1.15940 0.83095 0.84393 0.80471 0.96993 0.88675 1.20755 0.16857 0.13527 0.51746 1.17415 0.81412 0.71718 0.74838 0.91486 0.83211 0.95339 0.15284 0.05202 0.26365 1.17443 0.81410 0.76123 0.41716 0.86522 0.79250 0.94220 0.00795 0.15104 0.06248 1.17444 0.81425 0.75992 0.57957 0.89796 0.77968 0.94345 0.16330 0.23730 0.22172 0.51472 0.19314 0.51358 0.20491 0.50553 0.20250 0.50668 0.21690 0.47003 0.13205 0.46741 0.13060 0.51684 0.25370 0.51817 0.25383 -0.4154 0.8262 -3.7191 3.8323 -42.4604 -51.0782 -62.6436 -5.6528 4.6229 4.2943 9.6003 0.9825 -10.5828 -5.6528 4.6229 4.2943 -16.2630 -3.0378 -6.4269 -5.4265 16.4314 -10.8789 21.7703 -0.3878 -6.2039 3.7826 -669.5039 -313.9267 -231.7804 2.3342 42.9271 -44.4295 20.8738 10.3615 -3.7771 -168.6741 -180.0429 -105.4709 -3.3848 -1.7270 2.9944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:1.3,2.3,7.1,8.4/rA:16P4OOO1NCC3C3HHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s5;s5;s2;s3;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.755215 0.000000 1.747148 2.731868 0.000000 1.599824 2.794482 2.821836 0.000000 2.845235 4.165950 2.979018 3.789403 0.000000 1.979022 2.954076 2.768167 3.158228 1.435257 0.000000 2.825285 3.553962 4.103497 3.496337 2.458364 1.507765 0.000000 3.710389 3.846626 5.058938 4.437517 3.625707 2.529933 1.354673 0.000000 2.438262 2.803298 2.924039 3.890961 2.102382 1.102283 2.169342 2.678960 0.000000 3.233309 4.259458 4.538621 3.433176 2.721961 2.218912 1.099869 2.130729 3.123218 0.000000 3.060135 4.344152 2.576682 4.110073 1.022557 2.094907 3.384086 4.489456 2.439787 3.708438 0.000000 3.242844 4.764022 3.527371 3.767474 1.022132 2.100910 2.657132 3.943566 2.996741 2.486296 1.718276 0.000000 2.325131 0.991948 3.457444 2.812209 4.957388 3.721860 4.054104 4.241150 3.698355 4.630978 5.202565 5.437074 0.000000 2.350962 3.100703 0.989895 3.029145 3.910395 3.716768 4.976436 5.913186 3.869690 5.344839 3.451389 4.358032 3.641747 0.000000 4.583736 4.698954 6.044340 5.045939 4.509791 3.526130 2.137813 1.095197 3.769906 2.473373 5.438788 4.655258 4.928073 6.866248 0.000000 3.921318 3.648694 5.102180 4.917333 3.991072 2.797192 2.145840 1.096403 2.491758 3.117708 4.697734 4.535625 4.118406 5.948991 1.868513 0.000000 2.1223688 1.3085562 1.0682036 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 11516 LenC2= 2262 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.30D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -739.735446677674 -739.597436804812 0.138009872862 -739.936027964590 -0.338591159779 -739.115022107688 0.821005856902 -740.107522968878 -0.992500861189 -740.154774900635 -0.047251931757 -740.155774619038 -0.000999718403 -740.155874855568 -0.000100236530 -740.155885495807 -0.000010640239 -740.155886825760 -0.000001329953 -740.155932462134 -0.000045636374 -740.155932546017 -0.000000083883 -740.155932534446 0.000000011572 -740.155932562269 -0.000000027823 -740.155932564376 -0.000000002107 -740.155932564651 -0.000000000276 -740.155932564666 -0.000000000015 -740.155932564668 -0.000000000002 -740.155932565 18 7.384191010147e+02 -2.762815323032e+03 7.767552181138e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15894584. IVT= 52902 IEndB= 52902 NGot= 2818572288 MDV= 2803610857 LenX= 2803610857 LenY= 2803599600 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63420576e-01 3.25046101e-01 -1.46320931e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 0.027120769 0.000232911 -0.008467530 0.009422011 0.059841267 -0.023050351 -0.040435480 -0.030999544 -0.045159336 -0.027449213 -0.004746445 0.090853645 0.005279491 -0.023597665 -0.002365103 0.018953962 -0.007264373 -0.012971794 -0.002000979 -0.001276136 0.005287958 0.008995582 0.003396778 -0.005313776 0.002814757 0.013285165 -0.008984031 -0.005436797 -0.004163698 0.006945414 -0.013704551 -0.005834041 0.000684332 0.011556354 -0.005027839 0.006652785 0.001086940 0.005272119 0.002199752 -0.004495657 -0.004372937 -0.000283722 0.006105157 0.003268494 0.002271235 0.002187652 0.001985943 -0.008299479 0.090853645 0.020910834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.200931997353 -740.200947923729 -0.000015926376 -740.200946835663 0.000001088066 -740.200948240594 -0.000001404931 -740.200948251437 -0.000000010842 -740.200948271219 -0.000000019782 -740.200948273876 -0.000000002657 -740.200948273901 -0.000000000025 -740.200948273887 0.000000000014 -740.200948274 9 7.373285818478e+02 -2.710483248196e+03 7.514746745360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15892696. IVT= 52902 IEndB= 52902 NGot= 2818572288 MDV= 2803610857 LenX= 2803610857 LenY= 2803599600 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= 5460 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 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 -76.478032 -18.787524 -18.785405 -18.739635 -14.006545 -9.976373 -9.929282 -9.914802 -6.449351 -4.666664 -4.666232 -4.662960 -0.958265 -0.923778 -0.867986 -0.841167 -0.723420 -0.636951 -0.574361 -0.529327 -0.482292 -0.468177 -0.448928 -0.430321 -0.397334 -0.385557 -0.371488 -0.338994 -0.328531 -0.317224 -0.286939 -0.275399 -0.254109 -0.242304 -0.233368 -0.199030 -0.062038 -0.027920 0.005473 0.015280 0.064737 0.068670 0.076305 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0.00750 0.51841 -0.61201 -0.35032 -1.68312 2.37208 -1.87133 -1.34776 -0.62833 -0.59704 0.31190 0.15744 0.10994 0.09943 0.00534 -0.04358 -0.06445 0.07302 -0.00393 -0.01043 -0.00618 -0.00767 -0.00021 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 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74239 1.22709 0.95627 1.02560 1.06414 0.33392 1.83073 1.82657 1.82944 0.16565 0.16698 0.16525 0.56414 0.50829 0.55572 0.39258 0.32941 0.13037 1.13241 0.85948 0.93905 0.95415 1.29182 0.98679 1.14439 0.57850 0.30315 0.48625 1.13237 0.85954 0.93387 0.95573 1.00435 1.20784 1.22179 0.30013 0.54145 0.54672 1.13274 0.85905 0.96628 1.00096 1.17090 1.17876 0.95627 0.50798 0.50358 0.35615 1.15920 0.83129 0.82656 0.75528 1.15014 0.92352 1.03307 0.43831 0.16377 0.25048 1.17440 0.81412 0.72085 0.75030 0.84305 0.80685 0.94263 0.13042 0.04150 0.25341 1.17446 0.81415 0.76081 0.42777 0.83757 0.84610 0.89871 0.04606 0.13991 0.06934 1.17447 0.81428 0.75959 0.59114 0.86220 0.82481 0.91395 0.18187 0.18542 0.23502 0.50954 0.18107 0.51220 0.24909 0.49175 0.18436 0.49672 0.20987 0.47197 0.14283 0.47071 0.14024 0.51186 0.26305 0.51116 0.25980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O N C C C H H H H H H H H 1.185444 -0.675990 -0.703792 -0.632654 -0.531622 -0.477519 -0.014876 -0.542754 0.309391 0.238708 0.323885 0.293407 0.385192 0.389044 0.225091 0.229045 0.00000 2.06780894e-01 -1.02796161e-01 -3.02379204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5256 -0.2613 -0.7686 0.9671 -49.3535 -49.2361 -63.3950 2.5533 5.1099 -1.8049 4.6414 4.7588 -9.4001 2.5533 5.1099 -1.8049 -11.2088 0.1431 0.8569 -4.7418 10.4634 1.2703 23.0811 -10.8693 13.2699 -5.3592 -711.6109 -355.7717 -262.1055 53.5152 44.9611 2.2001 -18.2451 13.7124 -23.0156 -214.5358 -197.4111 -121.6638 -14.7439 5.2376 16.4887 0 -740.2009483 9.777E-9 3.465E-5 3.4507331,3.5380222,-6.9887553,1.8983344,3.7991115,-1.3418744 C01 [X(C3H8N1O3P1)] 0.2067809 -0.1027962 -0.3023792 @ 0.000047819 0.000021558 -0.000156841 0.000012342 -0.000083204 0.000048807 -0.000007218 -0.000009563 0.000012203 -0.000035267 0.000019165 0.000096591 0.000017899 -0.000008073 0.000015800 -0.000056858 0.000051929 0.000017813 0.000011431 -0.000011463 -0.000008644 0.000021705 -0.000010798 -0.000015073 -0.000009104 -0.000002083 -0.000003780 -0.000002597 0.000014559 0.000004310 0.000012662 0.000002211 -0.000004703 0.000009964 0.000002722 0.000002228 -0.000001855 -0.000004019 -0.000006340 0.000002989 -0.000010933 -0.000003116 -0.000009253 0.000016845 0.000000641 -0.000014661 0.000011147 0.000000104 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:1.3,2.3,7.1,8.4/rA:16P4OOO1NCC3C3HHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s5;s5;s2;s3;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000124576 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H8NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 129.010761 0 1 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:1.3,2.3,7.1,8.4/rA:16P4OOO1NCC3C3HHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s5;s5;s2;s3;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8553.inp" -scrdir="/scratch/" chk=000124576-Freq.chk nprocshared=8 mem=21GB #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 000124576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 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 (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| 0.000167 0.000048 0.127806 0.042826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.4790221937 104 236 104 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:1.3,2.3,7.1,8.4/rA:16P4OOO1NCC3C3HHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s5;s5;s2;s3;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.755215 0.000000 1.747149 2.731869 0.000000 1.599825 2.794482 2.821837 0.000000 2.845235 4.165951 2.979019 3.789402 0.000000 1.979022 2.954077 2.768168 3.158228 1.435257 0.000000 2.825285 3.553962 4.103497 3.496337 2.458363 1.507765 0.000000 3.710390 3.846627 5.058939 4.437517 3.625707 2.529933 1.354673 0.000000 2.438261 2.803298 2.924039 3.890960 2.102382 1.102283 2.169342 2.678960 0.000000 3.233309 4.259458 4.538621 3.433176 2.721960 2.218912 1.099869 2.130729 3.123217 0.000000 3.060135 4.344152 2.576682 4.110073 1.022558 2.094907 3.384086 4.489457 2.439787 3.708438 0.000000 3.242845 4.764023 3.527372 3.767474 1.022132 2.100910 2.657133 3.943567 2.996742 2.486296 1.718276 0.000000 2.325131 0.991947 3.457444 2.812209 4.957387 3.721860 4.054103 4.241150 3.698354 4.630977 5.202565 5.437074 0.000000 2.350962 3.100703 0.989895 3.029146 3.910395 3.716768 4.976436 5.913186 3.869690 5.344839 3.451389 4.358033 3.641747 0.000000 4.583736 4.698955 6.044341 5.045939 4.509790 3.526130 2.137813 1.095197 3.769906 2.473373 5.438788 4.655258 4.928072 6.866248 0.000000 3.921319 3.648695 5.102180 4.917333 3.991071 2.797192 2.145840 1.096403 2.491758 3.117708 4.697734 4.535624 4.118407 5.948992 1.868513 0.000000 C3H8NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.010761 AuxInfo=1/0/N:8,7,6,5,2,3,4,1/E:(5,6)/CRV:1.3,2.3,7.1,8.4/rA:16P4OOO1NCC3C3HHHHHHHH/rB:s1;s1;s1;;s1s5;s6;s7;s6;s7;s5;s5;s2;s3;s8;s8;/rC:;;;;;;;;;;;;;;;; 2.1223687 1.3085560 1.0682034 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= 2346 NPrTT= 11516 LenC2= 2262 LenP2D= 7832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.30D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -739.765203269917 -739.467459704714 0.297743565203 -739.807785640194 -0.340325935480 -739.013996667941 0.793788972253 -740.177337701967 -1.163341034027 -740.198016419741 -0.020678717774 -740.200582718521 -0.002566298780 -740.200872453793 -0.000289735271 -740.200934890827 -0.000062437034 -740.200942861922 -0.000007971096 -740.200943749570 -0.000000887647 -740.200963304649 -0.000019555080 -740.200963108275 0.000000196374 -740.200963409658 -0.000000301383 -740.200963433901 -0.000000024243 -740.200963450963 -0.000000017062 -740.200963451352 -0.000000000388 -740.200963451368 -0.000000000016 -740.200963451369 0.000000000000 -740.200963451 19 7.373284775614e+02 -2.710482966249e+03 7.514745030428e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15892452. IVT= 52658 IEndB= 52658 NGot= 2818572288 MDV= 2803611101 LenX= 2803611101 LenY= 2803599844 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15883004. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.80D-15 1.96D-09 XBig12= 1.34D+02 5.51D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.80D-15 1.96D-09 XBig12= 5.36D+01 1.68D+00. 48 vectors produced by pass 2 Test12= 4.80D-15 1.96D-09 XBig12= 1.30D-01 7.15D-02. 48 vectors produced by pass 3 Test12= 4.80D-15 1.96D-09 XBig12= 4.14D-05 6.94D-04. 30 vectors produced by pass 4 Test12= 4.80D-15 1.96D-09 XBig12= 5.78D-09 1.07D-05. 5 vectors produced by pass 5 Test12= 4.80D-15 1.96D-09 XBig12= 6.13D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 227 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.770 4.878 78.668 2.609 1.699 63.853 132.350 8.946 147.749 14.460 2.133 139.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT226.300S 2017-08-26T23:34:30.000+02:00 -76.47803 -18.78752 -18.78541 -18.73963 -14.00656 -9.97638 -9.92929 -9.91481 -6.44935 -4.66666 -4.66623 -4.66296 -0.95827 -0.92378 -0.86799 -0.84117 -0.72342 -0.63695 -0.57437 -0.52933 -0.48230 -0.46818 -0.44893 -0.43032 -0.39733 -0.38556 -0.37149 -0.33899 -0.32853 -0.31722 -0.28694 -0.27541 -0.25411 -0.24231 -0.23336 -0.19903 -0.06204 -0.02792 0.00547 0.01528 0.06473 0.06866 0.07631 0.10096 0.10392 0.11360 0.12513 0.14288 0.17420 0.20220 0.22738 0.27900 0.28624 0.28969 0.29808 0.35132 0.35489 0.37010 0.41013 0.41332 0.44377 0.45737 0.47562 0.50413 0.53574 0.55585 0.59232 0.61397 0.62553 0.63688 0.68351 0.71367 0.74143 0.75133 0.77202 0.80216 0.84364 0.85176 0.88663 0.92283 0.94354 0.95239 0.99601 1.01195 1.03806 1.15334 1.20077 1.30612 1.34010 1.38138 1.46387 1.65959 4.63961 4.65905 4.71184 6.16932 22.38877 22.56078 22.66898 31.44480 41.38900 41.45456 41.50961 166.51650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O N C C C H H H H H H H H 1.185482 -0.675955 -0.703793 -0.632697 -0.531595 -0.477687 -0.014848 -0.542720 0.309424 0.238719 0.323897 0.293420 0.385191 0.389040 0.225078 0.229044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P O O O N C C C 1.185482 -0.290764 -0.314753 -0.632697 0.085722 -0.168263 0.223871 -0.088598 0.00000 -2.15563868e-01 1.31208986e-01 -2.84717916e-01 8.37700580e+01 4.87828872e+00 7.86679168e+01 2.60932646e+00 1.69876479e+00 6.38525495e+01 -13.0422 -9.1134 0.0021 0.0023 0.0027 5.9988 26.7875 60.6375 84.4503 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 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 26.5373 60.4870 84.4444 127.7705 165.6673 226.6663 250.5622 290.1849 300.9780 322.3907 338.5489 372.7369 388.1359 442.6904 567.0879 609.2843 656.3669 696.7716 734.3285 889.0367 961.7651 962.3497 978.2210 1003.0945 1028.9630 1057.9159 1161.9100 1211.9816 1240.3850 1297.0834 1351.8966 1436.1412 1646.6773 1662.5182 3060.8115 3094.9488 3109.2343 3208.5582 3494.2125 3578.4429 3601.8512 3625.0875 3.7423 4.0737 3.5633 3.5379 2.1242 3.6294 4.4098 1.6833 1.3877 1.6596 2.3638 3.5556 1.7850 4.3626 2.8360 1.5130 6.6067 9.2517 2.1088 1.9038 1.6465 1.4749 1.1934 1.1562 1.3190 2.2908 2.2116 1.7339 1.4325 1.2543 1.3332 1.2329 1.1218 4.3258 1.0883 1.0633 1.0907 1.1152 1.0449 1.0662 1.0663 1.1000 0.0016 0.0088 0.0150 0.0340 0.0344 0.1099 0.1631 0.0835 0.0741 0.1016 0.1596 0.2910 0.1584 0.5037 0.5373 0.3309 1.6770 2.6464 0.6700 0.8866 0.8974 0.8048 0.6728 0.6854 0.8228 1.5106 1.7592 1.5006 1.2986 1.2433 1.4355 1.4983 1.7923 7.0446 6.0071 6.0008 6.2125 6.7643 7.5164 8.0438 8.1506 8.5172 5.8465 6.1123 6.7731 12.8705 31.6641 57.2845 34.0541 86.3817 57.9067 6.5572 93.0417 8.6067 52.4341 2.0232 10.6425 433.8293 140.4581 213.9987 87.2524 11.4034 29.8265 43.8596 65.7627 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