Gaussian 09 GINC-KIMIK2019 CBGUSER 000242744 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 201.11030319999992 0 1 AuxInfo=1/0/N:14,15,13,11,9,8,10,6,7,12,1,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27FOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s2s6;s6;s7;s1s8;s9s10;s3s4s5;s3;s13;s2;s8;s9;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6329.inp" -scrdir="/scratch/" chk=000242744.chk nprocshared=4 mem=7GB #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 000242744 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 13 13 13 14 14 14 15 15 15 10 7 15 12 13 12 6 12 18 7 8 9 10 16 11 17 11 19 14 20 21 22 23 24 25 26 27 1.3343 1.3846 1.4473 1.384 1.4671 1.2115 1.4223 1.3995 1.0295 1.435 1.3952 1.3904 1.4027 1.099 1.4043 1.0874 1.3907 1.0886 1.5125 1.1061 1.1048 1.0965 1.1017 1.0977 1.094 1.0983 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 12 6 6 12 5 5 7 2 2 6 6 6 10 7 7 11 1 1 8 9 9 10 3 3 4 3 3 3 14 14 20 13 13 13 22 22 23 2 2 2 25 25 26 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 12 18 18 7 8 8 6 9 9 10 16 16 11 17 17 8 11 11 10 19 19 4 5 5 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.5135 116.3493 124.1759 117.212 118.6031 117.5875 123.496 118.9163 112.7183 125.9327 121.3488 118.1686 120.8182 121.0131 119.6823 121.1527 119.165 117.8016 118.5702 123.6281 118.2558 120.1814 121.5628 124.3002 106.7663 128.9318 110.0787 99.9957 108.4301 113.5264 112.8538 111.1076 111.5137 111.1871 111.7272 107.3217 107.7802 107.0772 110.3108 101.5809 110.3494 111.012 112.0999 111.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 7 13 13 12 12 12 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 2 2 6 6 6 6 16 16 7 7 17 17 1 1 8 8 3 3 3 20 20 20 21 21 21 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 15 15 15 12 12 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 9 25 26 27 4 5 14 20 21 7 8 7 8 3 4 3 4 2 9 2 9 10 16 10 16 11 17 11 17 1 11 1 11 10 19 10 19 9 19 9 19 22 23 24 22 23 24 22 23 24 -179.0825 1.0145 -62.6115 179.6053 61.8009 3.5905 -176.8478 75.0854 -165.1804 -48.8099 179.2536 -0.8941 0.37 -179.7776 -178.3326 1.2019 0.5366 -179.929 -0.0638 179.8441 -179.9232 -0.0152 -179.8433 0.1885 0.0072 -179.961 179.9103 -0.0803 0.0151 -179.9755 179.9986 0.0004 -0.0332 179.9686 -0.0072 179.9908 179.9837 -0.0184 -179.9988 0.0033 -0.0006 -179.9985 171.1988 -69.0638 50.507 60.0558 179.7932 -60.636 -67.5134 52.2241 171.7949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5861 LenP2D= 19533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00682 0.01058 0.01381 0.01531 0.01674 0.01759 0.01825 0.01841 0.01896 0.01959 0.02088 0.02102 0.02115 0.02127 0.02153 0.02167 0.05063 0.05652 0.05695 0.05802 0.06784 0.10032 0.10605 0.11656 0.13785 0.15144 0.15948 0.15996 0.16000 0.16000 0.16001 0.16005 0.16084 0.16125 0.16665 0.20477 0.21105 0.22387 0.23097 0.24545 0.24811 0.24852 0.24984 0.25156 0.26367 0.29404 0.31085 0.33042 0.33161 0.33460 0.33608 0.33874 0.33929 0.34070 0.34248 0.34357 0.34947 0.35081 0.35354 0.37292 0.38553 0.39248 0.40831 0.42013 0.42912 0.44001 0.46115 0.46551 0.47812 0.48561 0.50795 0.51063 0.53396 0.94674 RFO step: Lambda=-3.47339951D-08. 1 2 0.00087913 0.00000053 0.00000061 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.66773 2.66491 2.76539 2.65745 2.81787 2.37624 2.66683 2.61529 1.93594 2.70577 2.67042 2.65960 2.65561 2.06268 2.67688 2.06590 2.64751 2.06521 2.89343 2.08216 2.08679 2.09008 2.08422 2.08584 2.09173 2.07806 2.09171 2.05417 2.01552 2.21936 2.02031 2.04351 2.02603 2.17106 2.08609 1.98717 2.18802 2.10800 2.05834 2.10431 2.12053 2.09414 2.10725 2.08180 2.05439 2.06793 2.16086 2.05894 2.12180 2.10244 2.17541 1.88353 2.22422 1.93762 1.80631 1.89417 1.95698 1.94130 1.92224 1.91475 1.93186 1.93667 1.88741 1.88916 1.90280 1.93804 1.83822 1.93757 1.91597 1.91640 1.91627 -3.13498 0.00651 -1.07203 3.13823 1.06520 0.04284 -3.10584 1.48275 -2.69776 -0.65594 3.14028 -0.00176 0.00386 -3.13818 -3.12886 0.00540 0.00750 -3.14143 -0.00046 3.14123 3.14155 0.00006 -3.14137 0.00038 -0.00024 3.14152 -3.14134 0.00045 0.00014 -3.14126 -3.14147 0.00023 -0.00004 -3.14153 -0.00015 3.14147 3.14125 -0.00031 -3.14152 0.00004 -0.00003 3.14153 3.06102 -1.14068 0.97436 1.05009 3.13157 -1.03658 -1.11101 0.97047 3.08551 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00010 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 0.00003 0.00002 -0.00005 0.00005 0.00001 -0.00005 -0.00004 0.00005 -0.00001 -0.00005 0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00006 -0.00007 0.00009 0.00004 0.00000 -0.00002 -0.00003 0.00003 -0.00004 0.00002 -0.00004 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00016 -0.00016 0.00013 0.00013 0.00014 -0.00023 -0.00012 0.00068 0.00069 0.00071 0.00016 0.00019 0.00001 0.00004 -0.00025 -0.00014 -0.00010 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00043 0.00038 0.00034 0.00037 0.00032 0.00028 0.00042 0.00037 0.00033 -0.00004 0.00001 0.00000 0.00005 0.00002 0.00009 -0.00003 -0.00003 0.00003 0.00008 -0.00003 -0.00004 -0.00004 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00012 0.00000 0.00010 -0.00002 -0.00009 0.00005 -0.00001 -0.00004 0.00013 -0.00012 -0.00002 0.00006 0.00004 -0.00010 0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00005 0.00004 -0.00004 0.00000 0.00005 -0.00007 0.00002 -0.00005 0.00002 -0.00002 0.00003 0.00004 -0.00002 -0.00012 0.00000 0.00003 0.00002 0.00003 0.00004 -0.00002 0.00006 -0.00002 0.00004 -0.00007 0.00002 -0.00040 -0.00047 0.00039 0.00032 0.00027 -0.00016 -0.00019 0.00078 0.00080 0.00078 0.00029 0.00027 0.00002 0.00000 -0.00025 -0.00027 0.00003 0.00000 -0.00009 -0.00002 -0.00008 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00007 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00029 0.00024 0.00031 0.00028 0.00023 0.00030 0.00026 0.00021 0.00028 -0.00005 0.00002 0.00000 0.00004 0.00004 0.00008 -0.00004 0.00002 0.00002 0.00006 -0.00005 0.00002 -0.00001 0.00001 -0.00007 0.00001 0.00002 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00011 -0.00005 0.00015 -0.00001 -0.00014 0.00000 0.00005 -0.00005 0.00008 -0.00006 -0.00002 0.00009 0.00002 -0.00012 0.00002 0.00002 -0.00004 -0.00002 0.00010 -0.00008 0.00004 -0.00003 -0.00001 0.00006 -0.00003 -0.00003 -0.00012 0.00011 0.00002 0.00003 0.00002 -0.00005 -0.00008 -0.00004 0.00005 -0.00002 0.00007 0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00007 0.00002 -0.00055 -0.00063 0.00052 0.00045 0.00041 -0.00039 -0.00031 0.00146 0.00149 0.00150 0.00045 0.00046 0.00003 0.00005 -0.00049 -0.00041 -0.00007 0.00001 -0.00008 -0.00001 -0.00009 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00008 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00072 0.00062 0.00065 0.00065 0.00055 0.00058 0.00068 0.00058 0.00061 2.66769 2.66492 2.76538 2.65748 2.81790 2.37632 2.66679 2.61531 1.93596 2.70583 2.67037 2.65961 2.65560 2.06269 2.67681 2.06591 2.64753 2.06523 2.89347 2.08217 2.08678 2.09008 2.08422 2.08584 2.09176 2.07806 2.09173 2.05406 2.01547 2.21951 2.02029 2.04337 2.02603 2.17111 2.08604 1.98725 2.18796 2.10798 2.05843 2.10434 2.12041 2.09415 2.10727 2.08177 2.05437 2.06803 2.16078 2.05898 2.12177 2.10244 2.17547 1.88350 2.22419 1.93750 1.80642 1.89419 1.95701 1.94132 1.92218 1.91467 1.93183 1.93672 1.88739 1.88924 1.90282 1.93803 1.83827 1.93756 1.91601 1.91634 1.91628 -3.13553 0.00588 -1.07151 3.13868 1.06560 0.04245 -3.10615 1.48421 -2.69627 -0.65444 3.14073 -0.00130 0.00389 -3.13813 -3.12935 0.00498 0.00743 -3.14142 -0.00054 3.14123 3.14146 0.00004 -3.14135 0.00037 -0.00020 3.14152 -3.14126 0.00052 0.00013 -3.14127 -3.14149 0.00020 -0.00002 -3.14152 -0.00014 3.14148 3.14127 -0.00030 -3.14153 0.00004 -0.00003 3.14154 3.06175 -1.14006 0.97501 1.05073 3.13211 -1.03600 -1.11033 0.97105 3.08612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.004466 0.000879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.124222e-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 R25 R26 R27 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 13 13 13 14 14 14 15 15 15 10 7 15 12 13 12 6 12 18 7 8 9 10 16 11 17 11 19 14 20 21 22 23 24 25 26 27 1.4117 1.4102 1.4634 1.4063 1.4912 1.2575 1.4112 1.3839 1.0245 1.4318 1.4131 1.4074 1.4053 1.0915 1.4165 1.0932 1.401 1.0929 1.5311 1.1018 1.1043 1.106 1.1029 1.1038 1.1069 1.0997 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 7 12 6 6 12 5 5 7 2 2 6 6 6 10 7 7 11 1 1 8 9 9 10 3 3 4 3 3 3 14 14 20 13 13 13 22 22 23 2 2 2 25 25 26 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 13 12 18 18 7 8 8 6 9 9 10 16 16 11 17 17 8 11 11 10 19 19 4 5 5 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.6953 115.4807 127.16 115.755 117.0844 116.0828 124.3929 119.5243 113.8562 125.3645 120.7793 117.9342 120.5683 121.4975 119.9851 120.7365 119.2784 117.708 118.4837 123.8084 117.9687 121.5701 120.4612 124.6418 107.9185 127.4383 111.0173 103.4941 108.5282 112.1265 111.2281 110.1361 109.7073 110.6876 110.9631 108.1405 108.241 109.0222 111.0416 105.3223 111.0148 109.7767 109.8019 109.794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 7 13 13 12 12 12 12 12 18 18 6 6 18 18 5 5 8 8 5 5 7 7 2 2 6 6 6 6 16 16 7 7 17 17 1 1 8 8 3 3 3 20 20 20 21 21 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 7 7 15 15 15 12 12 13 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 9 25 26 27 4 5 14 20 21 7 8 7 8 3 4 3 4 2 9 2 9 10 16 10 16 11 17 11 17 1 11 1 11 10 19 10 19 9 19 9 19 22 23 24 22 23 24 22 23 -179.6209 0.3729 -61.4226 179.8075 61.0312 2.4544 -177.9513 84.9554 -154.5704 -37.5825 179.9248 -0.1008 0.2213 -179.8042 -179.2703 0.3093 0.4298 -179.9906 -0.0265 179.9793 179.9977 0.0035 -179.9872 0.022 -0.0136 179.9957 -179.9855 0.0256 0.008 -179.981 -179.9928 0.0131 -0.0021 -179.9963 -0.0088 179.9929 179.9803 -0.018 -179.9959 0.0024 -0.0018 179.9965 175.3838 -65.3561 55.8267 60.1655 179.4257 -59.3916 -63.6561 55.6041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.11030319999992 AuxInfo=1/0/N:14,15,13,11,9,8,10,6,7,12,1,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27FOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s2s6;s6;s7;s1s8;s9s10;s3s4s5;s3;s13;s2;s8;s9;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463356 0.000000 6.576882 4.521163 0.000000 4.755297 4.933702 2.296302 0.000000 4.824011 2.628457 2.234142 2.357387 0.000000 3.607072 2.347580 3.606325 2.969078 1.422273 0.000000 4.085573 1.384625 4.652503 4.385885 2.443858 1.435002 0.000000 2.343877 3.637952 4.319259 2.868691 2.481839 1.395162 2.437586 0.000000 3.613602 2.471833 5.965065 5.368385 3.732057 2.463431 1.390407 2.833164 0.000000 1.334318 4.129762 5.702717 4.223009 3.734614 2.400331 2.751256 1.402669 2.399020 0.000000 2.342936 3.725804 6.423038 5.311966 4.252479 2.832370 2.416426 2.462144 1.404314 1.390709 0.000000 5.199948 4.021157 1.383980 1.211536 1.399480 2.493513 3.762569 2.978430 4.950294 4.376798 5.211953 0.000000 7.448319 5.985442 1.467139 2.736900 3.604185 4.888123 6.047619 5.352345 7.315808 6.754625 7.634680 2.422877 0.000000 7.677425 6.602907 2.442130 3.133487 4.234543 5.397848 6.584647 5.724076 7.790422 7.083330 8.020224 3.068039 1.512549 0.000000 6.358131 1.447324 5.870600 6.378894 4.072898 3.687311 2.421459 4.853994 2.873584 5.046612 4.276491 5.460715 7.335600 7.951695 0.000000 2.602204 4.520394 4.074374 2.156370 2.753805 2.173796 3.445748 1.099017 3.932001 2.182623 3.451400 2.693093 4.850768 5.143712 5.825580 0.000000 4.492365 2.772062 6.812935 6.404625 4.606424 3.454893 2.163354 3.920570 1.087435 3.383849 2.154763 5.900720 8.210561 8.703488 2.587390 5.019347 0.000000 5.686378 2.195701 2.330009 3.232783 1.029520 2.102840 2.582314 3.378464 3.970328 4.503153 4.774230 2.097137 3.795800 4.502633 3.547582 3.768684 4.664493 0.000000 2.610083 4.628279 7.507904 6.315908 5.340996 3.920905 3.404148 3.447296 2.166607 2.168853 1.088579 6.281671 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V -24.27005 -18.80523 -18.79580 -18.75476 -14.04032 -10.04926 -9.97775 -9.96804 -9.96015 -9.95930 -9.95519 -9.91384 -9.90599 -9.90182 -9.88737 -1.12757 -1.02996 -0.99371 -0.94763 -0.86837 -0.78470 -0.71196 -0.69543 -0.68478 -0.64176 -0.61102 -0.57353 -0.55182 -0.52638 -0.50857 -0.48425 -0.47723 -0.45062 -0.44044 -0.43465 -0.42627 -0.41010 -0.40356 -0.40078 -0.39476 -0.39102 -0.37503 -0.37256 -0.35035 -0.34742 -0.34421 -0.32468 -0.31016 -0.29958 -0.29667 -0.28464 -0.27235 -0.25472 -0.23627 -0.21388 -0.18240 -0.04377 -0.02183 0.01165 0.02998 0.06266 0.07940 0.08674 0.09937 0.10473 0.11160 0.11560 0.12530 0.14265 0.14785 0.15085 0.15751 0.16619 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4.590621 3.462927 2.179138 3.941706 1.093227 3.406343 2.171737 5.899696 8.221141 8.811968 2.605123 5.033157 0.000000 5.750175 2.138287 2.322452 3.238415 1.024456 2.073039 2.512325 3.377851 3.917923 4.487533 4.744519 2.062979 3.811802 4.560650 3.517141 3.778883 4.606286 0.000000 2.645218 4.689032 7.562382 6.399576 5.348901 3.940605 3.445352 3.455676 2.195889 2.170151 1.092864 6.333062 8.783070 9.288878 5.007342 4.349421 2.523450 5.819744 0.000000 8.546695 6.343976 2.050447 3.771834 4.283995 5.644984 6.630705 6.308059 7.981319 7.704152 8.469772 3.279320 1.101830 2.197560 7.606948 5.921708 8.790142 4.244166 9.554474 0.000000 7.303241 6.371327 2.118842 2.451703 3.887842 5.021142 6.263304 5.299551 7.475068 6.685050 7.670994 2.566940 1.104282 2.188204 7.777794 4.672551 8.420691 4.280326 8.712741 1.808643 0.000000 8.892954 7.702159 3.443728 4.151469 5.399214 6.588319 7.746807 6.925484 8.992076 8.292804 9.248387 4.187819 2.170206 1.106024 9.036894 6.307380 9.892576 5.620323 10.288270 2.539055 2.549640 0.000000 7.295640 6.521530 2.798967 2.877247 4.168194 5.174911 6.372877 5.398760 7.522216 6.714325 7.683896 3.026055 2.180359 1.102920 7.895194 4.798311 8.454232 4.572196 8.693706 3.109413 2.511860 1.788664 0.000000 8.503618 6.455547 2.728343 4.037993 4.504555 5.743686 6.693539 6.354779 7.983353 7.690785 8.440013 3.621677 2.184487 1.103780 7.687536 5.988794 8.779458 4.503452 9.495128 2.552120 3.106485 1.790498 1.796756 0.000000 6.494647 2.128350 6.434087 6.879576 4.618648 4.102957 2.779153 5.149658 2.894017 5.161381 4.249502 5.975527 7.907357 8.386609 1.106896 6.149989 2.398002 4.150819 4.803501 8.293276 8.405292 9.487054 8.227421 8.067626 0.000000 7.480339 2.049683 5.845772 6.833650 4.465311 4.430467 3.337303 5.728514 3.980002 6.076776 5.389527 5.736019 7.300391 7.953123 1.099661 6.611279 3.699492 3.689564 6.102733 7.458984 7.884690 9.009170 8.031971 7.577894 1.805041 0.000000 6.488783 2.128006 6.422569 6.872156 4.612447 4.096940 2.775956 5.143010 2.893013 5.155914 4.246476 5.967888 7.906292 8.690916 1.106883 6.142481 2.402050 4.144488 4.801680 8.187472 8.271820 9.758610 8.632424 8.516377 1.811224 1.805221 0.000000 0.8221059 0.3327498 0.2433050 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5834 LenP2D= 19406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.22D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -767.325538035620 -767.297406110117 0.028131925503 -767.510902532180 -0.213496422063 -767.516975002667 -0.006072470487 -767.600647779405 -0.083672776738 -767.604706878591 -0.004059099186 -767.605105928618 -0.000399050027 -767.605150365793 -0.000044437175 -767.605154186410 -0.000003820617 -767.605222773487 -0.000068587077 -767.605222903103 -0.000000129616 -767.605222954290 -0.000000051187 -767.605223049653 -0.000000095363 -767.605223058568 -0.000000008916 -767.605223059148 -0.000000000580 -767.605223059179 -0.000000000031 -767.605223059166 0.000000000013 -767.605223059 17 7.647618586319e+02 -3.773136914165e+03 1.253532498689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14706428e-01 -1.81061194e+00 -5.23322361e-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 26 27 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016189324 0.054606319 0.020773210 0.008771437 -0.004224887 -0.002707632 -0.001106626 -0.014647598 -0.006005238 -0.003320515 0.062435249 0.021158390 -0.007910791 0.006054629 0.002781108 0.006342790 -0.010215145 -0.004010221 0.015940821 0.009407033 0.001132410 0.003359758 0.011676759 0.003465242 -0.005731533 -0.003545067 -0.000475928 0.013166343 -0.038041141 -0.014796514 -0.006526662 -0.002167474 0.000156501 -0.010419598 -0.063034637 -0.020534620 0.003406387 -0.005055545 -0.009806146 0.001690312 0.004357089 0.011132064 0.013921264 -0.004453944 -0.003195997 -0.004566408 -0.003382079 -0.000481316 -0.002300215 -0.003267359 -0.000762734 -0.000772105 0.006058434 0.002114080 -0.002305994 0.003172619 0.001406425 0.004873451 0.006610893 0.002448199 0.003021249 0.000614701 0.000781444 0.005751824 0.002011994 -0.001066201 -0.000904769 0.001709515 -0.001036197 0.000859534 -0.005308511 -0.000961844 -0.005998442 -0.004157284 0.004586076 -0.005889759 -0.006402272 -0.001447008 -0.007162427 -0.000812292 -0.004647554 0.063034637 0.014309931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.617908899318 -767.617916554005 -0.000007654687 -767.617916347576 0.000000206428 -767.617916591323 -0.000000243747 -767.617916598172 -0.000000006849 -767.617916599577 -0.000000001404 -767.617916599712 -0.000000000136 -767.617916599721 -0.000000000008 -767.617916600 8 7.640707367868e+02 -3.747281795056e+03 1.241018499645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V V -24.263628 -18.811841 -18.800899 -18.752722 -14.046573 -10.051402 -9.983804 -9.976587 -9.967871 -9.966706 -9.955851 -9.923298 -9.916273 -9.911635 -9.891882 -1.091306 -1.010527 -0.986512 -0.929667 -0.875721 -0.787011 -0.711969 -0.696013 -0.685268 -0.645217 -0.612284 -0.573032 -0.553256 -0.529573 -0.507183 -0.484624 -0.473072 -0.445610 -0.438792 -0.430300 -0.420588 -0.410642 -0.404421 -0.395974 -0.389588 -0.384557 -0.375673 -0.367899 -0.350053 -0.348254 -0.340174 -0.327762 -0.310568 -0.301882 -0.297311 -0.285478 -0.275419 -0.251473 -0.232715 -0.219094 -0.189625 -0.052921 -0.031668 0.003968 0.020219 0.049737 0.057081 0.078657 0.096131 0.100699 0.105015 0.105312 0.114133 0.137829 0.139240 0.146164 0.155271 0.157208 0.165132 0.170170 0.179355 0.188612 0.197429 0.198098 0.214946 0.217147 0.223750 0.244339 0.251015 0.259515 0.268185 0.273726 0.277601 0.281863 0.292592 0.298095 0.309639 0.315099 0.319494 0.329035 0.346013 0.359335 0.365455 0.368326 0.379970 0.388796 0.393364 0.402658 0.411943 0.420176 0.422909 0.438739 0.452271 0.483601 0.499062 0.516476 0.525290 0.536956 0.567607 0.575847 0.601365 0.615910 0.648985 0.654663 0.697027 0.712420 0.749989 0.767346 0.785005 0.805341 0.807534 0.812965 0.834714 0.871567 0.885473 0.901181 0.910897 0.914023 0.931296 0.946878 0.974986 0.997481 1.015749 1.031617 1.033490 1.039094 1.066903 1.079322 1.093130 1.111593 1.116987 1.118191 1.155629 1.201649 1.220749 1.250004 1.340419 1.390372 1.415671 1.488969 1.681071 1.722881 1.766576 1.950873 22.249058 22.382962 22.489410 22.495907 22.517410 22.574428 22.614210 22.655312 22.668387 22.764302 31.494891 41.514746 41.537245 41.543448 53.001815 37.167994 29.116727 29.116308 29.117427 22.044157 15.958978 15.957292 15.955595 15.955856 15.958398 15.959845 15.954943 15.954711 15.953310 15.956857 3.671289 2.404520 2.523292 2.768976 2.075236 1.645523 1.651393 1.750868 1.635941 1.786938 1.677232 1.536269 1.746131 1.633485 1.732418 1.603269 1.969867 1.684922 1.804071 1.200254 1.380523 1.229680 1.451259 1.569332 1.958529 1.865266 1.701616 1.643817 1.574161 1.595189 1.486753 1.438488 2.664315 2.283885 1.741249 1.808465 1.759941 2.328725 2.459064 1.603295 1.861527 1.716065 1.822449 2.254975 1.954463 2.425276 2.386474 1.287757 1.372500 1.654362 1.188998 1.954611 1.716194 1.907185 1.645250 1.209949 1.176169 1.014245 1.308811 1.242693 1.687706 1.341516 1.298510 1.817954 1.906720 1.117669 1.970230 1.778344 1.389378 1.780638 1.531675 1.468901 1.430108 2.061448 1.381799 1.382030 1.378462 1.613808 1.787046 1.885102 1.418316 1.695165 1.493895 2.254854 1.923534 2.020299 1.576842 1.848767 2.327315 2.160678 2.741225 1.905765 1.616187 2.799534 1.518282 2.330527 2.419782 2.311982 2.392975 2.226375 2.581532 2.457730 2.763560 2.159963 2.586876 2.736300 2.728492 2.633354 2.473955 2.671824 2.694784 2.700383 2.905372 2.803442 2.947657 3.355337 2.948326 2.813654 3.024958 2.875839 2.994312 2.999437 2.729919 2.509240 2.837081 2.768238 2.819421 2.538497 2.590388 2.712564 2.755246 2.965855 2.929585 3.128361 2.840031 2.756180 2.899761 3.224980 3.185794 3.726368 5.034662 5.245572 5.457813 6.389215 57.407740 57.395463 57.405472 57.392942 57.404524 57.407242 57.380643 57.399574 57.395869 57.383606 80.072672 105.847612 105.843489 105.841511 135.434600 7.640707367868D+02 PT1146.900S 2018-01-16T17:53:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O O O N C C C C C C C C C C H H H H H H H H H H H H -0.174722 -0.299208 -0.293210 -0.243376 -0.467025 0.344265 0.153143 -0.520311 -0.271493 0.361584 -0.431414 0.270916 -0.253378 -0.687020 -0.532160 0.324410 0.246892 0.361762 0.252898 0.218890 0.228667 0.221922 0.261146 0.228195 0.227652 0.242799 0.228176 0.00000 -10.05140 -9.98380 -9.97659 -9.96787 -9.96671 -9.95585 -9.92330 -9.91627 -9.91163 -9.89188 -1.09131 -1.01053 -0.98651 -0.92967 -0.87572 -0.78701 -0.71197 -0.69601 -0.68527 -0.64522 -0.61228 -0.57303 -0.55326 -0.52957 -0.50718 -0.48462 -0.47307 -0.44561 -0.43879 -0.43030 -0.42059 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 1.13098 0.86133 1.02529 0.91752 1.39411 1.15629 1.36632 0.48540 0.37891 0.49343 1.13228 0.85945 0.93759 0.90551 1.16142 0.98958 1.28963 0.38153 0.19229 0.46238 1.13238 0.85934 0.94814 0.89360 0.96964 1.18342 1.26711 0.17519 0.40539 0.47081 1.13251 0.85920 0.97261 0.85664 1.28890 1.02814 1.06854 0.43951 0.23748 0.39327 1.15905 0.83121 0.82017 0.73062 0.96132 1.02462 1.16068 0.10778 0.20985 0.44033 1.17432 0.81406 0.76129 0.31542 0.81611 0.93313 0.84168 -0.07636 -0.10023 0.17714 1.17437 0.81394 0.76640 0.33103 0.93148 0.77672 0.84480 0.03835 -0.01907 0.19013 1.17427 0.81410 0.74542 0.57161 0.92366 0.92145 0.80972 0.11629 0.18244 0.23332 1.17431 0.81416 0.74665 0.51762 0.90560 0.92003 0.81389 0.02950 0.09737 0.25432 1.17450 0.81396 0.77732 0.32802 0.94049 0.72116 0.83000 -0.12618 -0.00239 0.18089 1.17432 0.81416 0.74565 0.55902 0.93783 0.88775 0.81223 0.15220 0.08640 0.23995 1.17450 0.81432 0.80011 0.14536 0.82840 0.85149 0.79212 0.08805 0.09379 0.14690 1.17445 0.81420 0.75123 0.60263 0.72064 0.92095 0.93021 0.06553 0.15656 0.11682 1.17423 0.81440 0.72815 0.67234 0.91710 0.93187 0.86888 0.20513 0.22301 0.12728 1.17435 0.81431 0.74848 0.68809 0.88060 0.79096 0.96138 0.16332 0.12075 0.18589 0.49892 0.17340 0.51467 0.23993 0.47829 0.15491 0.50953 0.23657 0.51623 0.26154 0.51027 0.25275 0.50706 0.27683 0.50800 0.24057 0.50872 0.26622 0.51131 0.26199 0.51257 0.24147 0.51127 0.26174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O O O N C C C C C C C C C C H H H H H H H H H H H H -0.209580 -0.311647 -0.305032 -0.276829 -0.445630 0.343442 0.151840 -0.492283 -0.273451 0.362229 -0.409515 0.264958 -0.253218 -0.662398 -0.528107 0.327675 0.245400 0.366796 0.253898 0.222228 0.236978 0.216105 0.251432 0.225062 0.226698 0.245961 0.226989 0.00000 1.04504650e-01 -2.03742318e+00 -5.58759640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2656 -5.1786 -1.4202 5.3764 -69.6229 -84.9797 -89.0018 10.7603 1.8997 0.8591 11.5786 -3.7782 -7.8004 10.7603 1.8997 0.8591 -7.1363 -43.7903 17.1390 -35.8775 -14.1177 -3.5098 -14.5220 2.7254 -12.9796 -4.8700 -3310.6023 -1212.1810 -305.0607 -40.3457 5.5757 -63.6097 -152.0739 39.2791 -184.5513 -878.2302 -704.1500 -262.4972 -69.7728 45.9350 -40.2393 0 -767.6179166 9.161E-9 2.162E-5 8.6084078,-2.8090239,-5.799384,8.0000391,1.4123445,0.6387353 C01 [X(C10H12F1N1O3)] 0.1045046 -2.0374232 -0.5587596 @ 0.000020398 -0.000020742 -0.000003351 0.000005223 -0.000003699 -0.000023662 0.000011303 -0.000037899 0.000004449 0.000000470 0.000093080 0.000033143 -0.000033461 0.000040441 0.000005115 0.000027469 0.000025333 0.000015180 -0.000008497 -0.000009786 0.000011331 -0.000012134 -0.000051648 -0.000014676 -0.000009574 0.000021561 0.000004319 -0.000020984 0.000049296 0.000022216 0.000027515 -0.000035145 -0.000013040 -0.000002228 -0.000083586 -0.000033806 -0.000003560 0.000014800 -0.000009391 -0.000001658 -0.000014323 0.000035606 0.000013041 -0.000003273 0.000004179 -0.000005828 0.000008103 0.000006608 -0.000004617 0.000002886 0.000001314 0.000011641 -0.000005805 -0.000005312 -0.000004567 -0.000002632 0.000003281 0.000003594 0.000005549 -0.000008895 0.000003944 -0.000000795 -0.000002985 -0.000001269 0.000002785 -0.000012465 0.000001447 -0.000004310 -0.000005022 0.000003063 -0.000002706 -0.000006111 -0.000010185 0.000004418 -0.000000073 -0.000001824 0.000002867 -0.000003588 -0.000008720 0.000005230 -0.000004364 201.11030319999992 AuxInfo=1/0/N:14,15,13,11,9,8,10,6,7,12,1,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27FOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s2s6;s6;s7;s1s8;s9s10;s3s4s5;s3;s13;s2;s8;s9;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242744 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.11030319999992 0 1 AuxInfo=1/0/N:14,15,13,11,9,8,10,6,7,12,1,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27FOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s2s6;s6;s7;s1s8;s9s10;s3s4s5;s3;s13;s2;s8;s9;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20373.inp" -scrdir="/scratch/" chk=000242744-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 000242744 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 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 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| 0.000141 0.000037 0.031574 0.010412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.5746737867 174 408 174 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.11030319999992 AuxInfo=1/0/N:14,15,13,11,9,8,10,6,7,12,1,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27FOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s2s6;s6;s7;s1s8;s9s10;s3s4s5;s3;s13;s2;s8;s9;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593540 0.000000 6.739728 4.460721 0.000000 4.902628 4.957964 2.359895 0.000000 4.907471 2.622748 2.256198 2.369032 0.000000 3.695926 2.381621 3.631612 3.003463 1.411228 0.000000 4.188744 1.410207 4.624351 4.408478 2.412165 1.431833 0.000000 2.410931 3.691794 4.404656 2.944925 2.498287 1.413124 2.457897 0.000000 3.702646 2.503372 5.966893 5.420219 3.717624 2.468472 1.407397 2.848495 0.000000 1.411703 4.182529 5.781186 4.310817 3.744067 2.415021 2.777043 1.405289 2.414726 0.000000 2.417058 3.774104 6.472621 5.393268 4.256039 2.848068 2.445426 2.475601 1.416545 1.401002 0.000000 5.343468 3.988271 1.406260 1.257450 1.383950 2.503268 3.739339 3.046071 4.958246 4.442800 5.258843 0.000000 7.626733 5.949819 1.491152 2.780529 3.634199 4.926222 6.042122 5.448585 7.342645 6.853736 7.709182 2.450581 0.000000 8.041803 6.618690 2.491107 3.350217 4.353434 5.553819 6.673727 5.979270 7.928986 7.348081 8.238905 3.214464 1.531135 0.000000 6.489506 1.463380 5.816492 6.419793 4.084504 3.730015 2.459354 4.913729 2.908688 5.102325 4.324348 5.442845 7.305096 7.953816 0.000000 2.651237 4.561914 4.194454 2.255197 2.774500 2.181105 3.453519 1.091522 3.939969 2.183820 3.461040 2.789462 4.981617 5.456710 5.875136 0.000000 4.584268 2.790269 6.796323 6.454609 4.590621 3.462927 2.179138 3.941705 1.093227 3.406343 2.171738 5.899696 8.221141 8.811968 2.605123 5.033157 0.000000 5.750176 2.138287 2.322452 3.238415 1.024456 2.073039 2.512325 3.377851 3.917923 4.487534 4.744519 2.062979 3.811802 4.560650 3.517141 3.778884 4.606286 0.000000 2.645218 4.689032 7.562382 6.399575 5.348902 3.940604 3.445351 3.455675 2.195889 2.170152 1.092864 6.333061 8.783070 9.288877 5.007342 4.349421 2.523450 5.819744 0.000000 8.546695 6.343977 2.050448 3.771834 4.283996 5.644985 6.630706 6.308060 7.981319 7.704152 8.469772 3.279320 1.101830 2.197560 7.606949 5.921708 8.790142 4.244167 9.554474 0.000000 7.303241 6.371326 2.118841 2.451702 3.887841 5.021142 6.263304 5.299551 7.475068 6.685049 7.670993 2.566940 1.104281 2.188203 7.777794 4.672550 8.420690 4.280325 8.712740 1.808643 0.000000 8.892954 7.702159 3.443728 4.151469 5.399214 6.588318 7.746807 6.925484 8.992076 8.292803 9.248386 4.187820 2.170206 1.106024 9.036893 6.307379 9.892576 5.620323 10.288270 2.539054 2.549640 0.000000 7.295639 6.521530 2.798967 2.877247 4.168193 5.174911 6.372877 5.398760 7.522215 6.714324 7.683896 3.026055 2.180360 1.102920 7.895195 4.798310 8.454231 4.572196 8.693706 3.109413 2.511860 1.788665 0.000000 8.503618 6.455547 2.728344 4.037993 4.504555 5.743687 6.693539 6.354779 7.983353 7.690785 8.440013 3.621678 2.184488 1.103780 7.687537 5.988794 8.779459 4.503452 9.495128 2.552120 3.106485 1.790497 1.796757 0.000000 6.494647 2.128350 6.434086 6.879575 4.618648 4.102957 2.779153 5.149658 2.894017 5.161381 4.249502 5.975526 7.907357 8.386609 1.106897 6.149989 2.398002 4.150819 4.803500 8.293276 8.405291 9.487054 8.227421 8.067626 0.000000 7.480339 2.049683 5.845772 6.833650 4.465311 4.430468 3.337303 5.728514 3.980002 6.076776 5.389527 5.736019 7.300391 7.953123 1.099661 6.611280 3.699491 3.689565 6.102733 7.458985 7.884690 9.009170 8.031972 7.577895 1.805041 0.000000 6.488783 2.128006 6.422569 6.872155 4.612446 4.096940 2.775955 5.143010 2.893013 5.155914 4.246476 5.967888 7.906291 8.690915 1.106883 6.142481 2.402050 4.144488 4.801680 8.187472 8.271819 9.758609 8.632424 8.516377 1.811224 1.805221 0.000000 C10H12FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.11030319999992 AuxInfo=1/0/N:14,15,13,11,9,8,10,6,7,12,1,5,4,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:27FOOO1NC3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;s5;s2s6;s6;s7;s1s8;s9s10;s3s4s5;s3;s13;s2;s8;s9;s5;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8221059 0.3327499 0.2433050 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= 6555 NPrTT= 33762 LenC2= 5834 LenP2D= 19406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.22D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -767.343015752326 -767.262558120142 0.080457632184 -767.507038859311 -0.244480739169 -767.526061106933 -0.019022247621 -767.609472428943 -0.083411322011 -767.617251561074 -0.007779132131 -767.617824462382 -0.000572901308 -767.617880344038 -0.000055881656 -767.617885873186 -0.000005529148 -767.617898427330 -0.000012554144 -767.617898435059 -0.000000007729 -767.617898585922 -0.000000150863 -767.617898631876 -0.000000045954 -767.617898638880 -0.000000007004 -767.617898639493 -0.000000000613 -767.617898639511 -0.000000000018 -767.617898639514 -0.000000000003 -767.617898640 17 7.640708282598e+02 -3.747281962638e+03 1.241018561952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595627. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.45D+02 1.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.32D+02 2.78D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 6.02D-01 7.53D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 1.60D-04 1.29D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 2.53D-08 1.89D-05. 10 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.39D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 6.25D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.967 -2.110 142.565 4.761 0.263 68.326 307.780 -11.986 289.214 14.967 0.456 100.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.300S 2018-01-16T17:58:11.000+01:00 -24.26363 -18.81183 -18.80089 -18.75272 -14.04658 -10.05141 -9.98381 -9.97659 -9.96787 -9.96671 -9.95585 -9.92330 -9.91628 -9.91163 -9.89188 -1.09131 -1.01053 -0.98651 -0.92967 -0.87572 -0.78701 -0.71197 -0.69601 -0.68527 -0.64522 -0.61228 -0.57303 -0.55326 -0.52957 -0.50718 -0.48462 -0.47307 -0.44561 -0.43879 -0.43030 -0.42059 -0.41064 -0.40442 -0.39597 -0.38959 -0.38456 -0.37567 -0.36790 -0.35005 -0.34825 -0.34017 -0.32776 -0.31057 -0.30188 -0.29731 -0.28548 -0.27542 -0.25147 -0.23271 -0.21909 -0.18963 -0.05292 -0.03167 0.00397 0.02022 0.04973 0.05708 0.07865 0.09613 0.10069 0.10501 0.10531 0.11413 0.13783 0.13924 0.14616 0.15528 0.15719 0.16512 0.17017 0.17936 0.18861 0.19743 0.19810 0.21495 0.21715 0.22378 0.24433 0.25099 0.25952 0.26818 0.27373 0.27760 0.28185 0.29258 0.29809 0.30963 0.31511 0.31948 0.32903 0.34600 0.35933 0.36543 0.36832 0.37995 0.38878 0.39333 0.40266 0.41195 0.42018 0.42291 0.43875 0.45229 0.48360 0.49913 0.51645 0.52528 0.53696 0.56762 0.57584 0.60137 0.61591 0.64899 0.65468 0.69703 0.71242 0.74996 0.76736 0.78504 0.80534 0.80754 0.81297 0.83471 0.87155 0.88547 0.90119 0.91089 0.91402 0.93130 0.94687 0.97499 0.99747 1.01573 1.03162 1.03348 1.03908 1.06688 1.07931 1.09313 1.11158 1.11699 1.11819 1.15564 1.20165 1.22075 1.25000 1.34042 1.39038 1.41567 1.48895 1.68106 1.72285 1.76659 1.95085 22.24906 22.38296 22.48940 22.49590 22.51741 22.57443 22.61420 22.65531 22.66839 22.76430 31.49489 41.51475 41.53725 41.54346 53.00182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O O O N C C C C C C C C C C H H H H H H H H H H H H -0.209565 -0.311629 -0.305033 -0.276835 -0.445614 0.343532 0.151809 -0.492264 -0.273456 0.362172 -0.409458 0.264896 -0.253177 -0.662438 -0.528127 0.327629 0.245412 0.366783 0.253890 0.222216 0.236969 0.216117 0.251439 0.225070 0.226698 0.245971 0.226993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O O O N C C C C C C C C C C -0.209565 -0.311629 -0.305033 -0.276835 -0.078832 0.343532 0.151809 -0.164635 -0.028044 0.362172 -0.155568 0.264896 0.206008 0.030188 0.171536 0.00000 1.11243982e-01 2.10887864e+00 1.19262535e-01 1.86966663e+02 -2.10977447e+00 1.42565117e+02 4.76141882e+00 2.62815550e-01 6.83259039e+01 -5.3947 -0.0006 -0.0003 0.0006 1.0441 7.9315 38.3396 46.4854 76.7232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2914 46.4532 76.7202 84.9056 100.9307 104.3354 155.5581 185.6578 209.1782 235.3070 251.5446 262.4949 295.2184 326.9216 365.6701 377.4127 422.9615 446.0030 454.5953 546.0213 595.5409 600.9293 665.4934 688.0545 689.3767 720.4547 751.5781 760.0575 786.2506 804.2001 853.7891 896.0724 900.9849 942.0227 972.9214 995.6635 1036.1743 1095.1715 1108.1398 1117.4373 1142.8409 1151.2551 1156.9695 1184.5439 1194.3850 1252.1818 1281.2721 1284.1659 1355.7010 1388.7147 1398.4901 1433.0883 1447.4432 1456.5716 1461.7826 1466.1454 1467.3176 1481.2253 1484.4353 1525.7759 1611.5733 1621.2730 1658.0016 2966.2344 2992.0371 3028.6064 3056.2248 3087.4394 3091.6669 3117.9383 3129.2345 3162.8867 3186.2246 3195.6359 3518.7918 2.9916 4.0925 4.8272 4.9470 3.5559 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