Gaussian 09 GINC-KIMIK2033 CBGUSER 000287424 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.09570000000001 0 1 AuxInfo=1/0/N:10,5,6,9,4,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22O1CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;;s3s7;s4s7;s7;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17276.inp" -scrdir="/scratch/" chk=000287424.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 000287424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 2 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 3 3 4 5 6 8 9 11 12 13 14 15 16 17 8 9 10 18 19 20 21 22 1.2144 1.5528 1.5099 1.5365 1.5366 1.4716 1.3408 1.091 1.0944 1.1007 1.0959 1.1007 1.0944 1.0959 1.3488 1.4679 1.4919 1.0898 1.0895 1.1002 1.1002 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 2 2 2 9 2 2 2 12 12 13 2 2 2 15 15 16 8 8 9 3 3 7 4 4 7 7 7 7 20 20 21 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 5 6 5 6 6 2 8 8 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 10 10 7 18 18 7 19 19 20 21 22 21 22 22 113.5569 107.17 107.1463 108.8507 108.8392 111.2983 119.969 121.9237 118.1073 123.6983 114.6365 121.6652 111.8188 110.4578 111.6444 107.4426 107.9372 107.3328 110.4608 111.8136 111.6439 107.4396 107.3421 107.934 120.539 122.5804 116.8806 122.7489 114.5896 122.6615 121.3494 121.6154 117.0353 111.3037 111.3031 112.8059 107.1799 106.9693 106.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 2 2 11 11 9 9 10 10 8 8 10 10 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 10 1 8 1 8 1 8 9 11 9 11 9 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 7 18 7 18 7 19 7 19 3 18 3 18 4 19 4 19 20 21 22 20 21 22 179.8624 -0.1532 59.6218 -120.3938 -59.9278 120.0567 0.1084 -179.9001 119.3934 -60.6151 -119.1386 60.8529 -172.7735 -53.1719 66.1773 64.0308 -176.3676 -57.0184 -55.9247 63.6769 -176.9739 53.2685 172.865 -66.094 176.4429 -63.9607 57.0803 -63.5948 56.0016 177.0426 -179.9048 0.0801 0.1111 -179.904 -0.0095 179.9937 179.9996 0.0028 -0.0062 -179.9899 179.9902 0.0065 -0.0494 179.9475 179.954 -0.049 -120.2438 120.261 0.0082 59.7528 -59.7425 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3476 LenP2D= 12587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.35D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00293 0.00500 0.00645 0.00873 0.01379 0.01451 0.01706 0.01851 0.02087 0.02296 0.05107 0.05498 0.05499 0.05511 0.05723 0.05732 0.07145 0.07262 0.07402 0.13656 0.13717 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16140 0.17111 0.21984 0.23216 0.24371 0.25052 0.25778 0.28586 0.28826 0.30639 0.33278 0.33607 0.33608 0.33657 0.33670 0.33806 0.33954 0.34140 0.34213 0.34310 0.34386 0.34708 0.34847 0.34875 0.35102 0.52884 0.56138 0.80732 RFO step: Lambda=-1.05158982D-06. 1 2 3 0.00137882 0.00000231 0.00000000 0.00000264 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.40949 2.93607 2.85922 2.95411 2.95440 2.77122 2.58196 2.07791 2.08970 2.08601 2.08740 2.08602 2.08970 2.08740 2.61167 2.77997 2.86059 2.07221 2.07393 2.09284 2.09284 2.08253 1.98544 1.88023 1.87976 1.90783 1.90745 1.90144 2.08306 2.12406 2.07606 2.15387 2.02829 2.10103 1.92801 1.89788 1.94341 1.90614 1.89323 1.89462 1.89782 1.92801 1.94343 1.90613 1.89467 1.89322 2.09459 2.13094 2.05765 2.13715 2.02915 2.11688 2.11925 2.10344 2.06049 1.93178 1.93178 1.95451 1.86027 1.89117 1.89117 -3.14135 -0.00142 1.02414 -2.11912 -1.02446 2.11547 0.00095 -3.14083 2.10320 -1.03858 -2.10042 1.04098 -3.03706 -0.94549 1.14127 1.08070 -3.11091 -1.02415 -1.00258 1.08900 -3.10743 0.94607 3.03760 -1.14073 3.11095 -1.08071 1.02415 -1.08872 1.00281 3.10767 3.14106 -0.00083 0.00118 -3.14072 -0.00014 3.14136 -3.14154 -0.00004 -0.00031 -3.14158 3.14128 0.00001 -0.00025 3.14144 3.14135 -0.00015 -2.11232 2.11230 -0.00001 1.02927 -1.02929 3.14158 -0.00017 -0.00022 -0.00011 0.00001 -0.00002 -0.00021 -0.00017 -0.00011 -0.00021 0.00000 -0.00006 -0.00001 -0.00022 -0.00007 -0.00017 -0.00014 -0.00028 -0.00011 -0.00009 -0.00008 -0.00008 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00010 0.00006 -0.00006 0.00006 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00004 -0.00007 0.00003 -0.00007 0.00004 0.00004 0.00002 -0.00001 0.00000 0.00005 0.00006 0.00007 0.00000 -0.00010 -0.00010 -0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00044 -0.00055 -0.00024 0.00023 0.00023 -0.00048 0.00003 -0.00007 -0.00011 -0.00010 -0.00009 -0.00010 -0.00011 -0.00009 0.00008 -0.00025 0.00002 -0.00011 -0.00005 -0.00005 -0.00005 -0.00009 -0.00001 0.00004 0.00006 0.00007 0.00007 -0.00025 -0.00020 -0.00006 0.00026 -0.00007 0.00023 -0.00016 -0.00010 -0.00021 -0.00004 0.00024 0.00008 0.00005 -0.00022 -0.00010 -0.00004 0.00024 0.00005 0.00008 -0.00002 -0.00014 0.00016 -0.00014 0.00027 -0.00013 -0.00001 -0.00013 0.00014 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00004 0.00008 -0.00001 -0.00003 -0.00012 0.00021 0.00011 0.00000 0.00000 0.00010 0.00010 -0.00012 -0.00012 0.00059 0.00068 0.00058 0.00053 0.00063 0.00053 0.00055 0.00064 0.00054 -0.00072 -0.00062 -0.00061 -0.00065 -0.00055 -0.00055 -0.00067 -0.00057 -0.00057 -0.00008 -0.00008 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00035 -0.00045 -0.00020 -0.00007 -0.00017 -0.00026 -0.00027 -0.00025 -0.00055 0.00007 -0.00011 0.00006 -0.00055 -0.00011 -0.00028 -0.00021 -0.00084 -0.00024 -0.00020 -0.00019 -0.00018 0.00018 0.00023 0.00029 0.00021 -0.00033 -0.00033 -0.00006 0.00032 -0.00038 0.00007 -0.00030 0.00020 0.00010 0.00031 -0.00031 -0.00008 -0.00013 0.00031 -0.00010 -0.00031 0.00024 -0.00011 -0.00007 -0.00010 0.00034 0.00019 -0.00022 0.00003 -0.00025 0.00001 0.00023 0.00007 0.00001 -0.00008 0.00043 0.00050 0.00031 0.00031 -0.00080 -0.00080 -0.00490 0.00269 -0.00483 0.00276 -0.00503 0.00257 -0.00116 -0.00097 -0.00087 -0.00068 -0.00134 -0.00114 0.00043 0.00026 -0.00012 0.00017 0.00000 -0.00037 0.00080 0.00064 0.00026 -0.00030 -0.00044 0.00008 -0.00010 -0.00023 0.00029 -0.00073 -0.00086 -0.00034 0.00496 0.00535 -0.00282 -0.00243 -0.00046 0.00021 -0.00066 0.00001 0.00114 0.00074 0.00081 0.00040 0.00057 -0.00008 0.00089 0.00024 0.00067 -0.00030 0.00015 0.00034 -0.00063 -0.00017 0.00009 -0.00100 -0.00044 0.00016 0.00007 -0.00074 -0.00024 -0.00032 -0.00065 -0.00003 -0.00020 -0.00004 -0.00066 -0.00020 -0.00020 -0.00046 -0.00081 -0.00034 -0.00025 -0.00024 -0.00023 0.00008 0.00021 0.00034 0.00026 -0.00026 -0.00026 -0.00030 0.00011 -0.00045 0.00032 -0.00037 0.00044 -0.00006 0.00021 -0.00052 -0.00012 0.00011 0.00039 -0.00006 -0.00053 0.00014 -0.00015 0.00017 -0.00005 0.00042 0.00016 -0.00035 0.00019 -0.00039 0.00029 0.00010 0.00006 -0.00012 0.00006 0.00043 0.00050 0.00024 0.00031 -0.00077 -0.00076 -0.00482 0.00268 -0.00486 0.00264 -0.00482 0.00268 -0.00116 -0.00097 -0.00077 -0.00058 -0.00145 -0.00126 0.00101 0.00095 0.00047 0.00070 0.00063 0.00015 0.00135 0.00128 0.00080 -0.00102 -0.00106 -0.00053 -0.00075 -0.00079 -0.00026 -0.00140 -0.00144 -0.00091 0.00488 0.00527 -0.00280 -0.00241 -0.00046 0.00020 -0.00065 0.00000 0.00113 0.00072 0.00080 0.00039 0.00057 -0.00007 0.00088 0.00024 0.00066 -0.00031 0.00015 0.00034 -0.00063 -0.00017 2.40958 2.93507 2.85878 2.95427 2.95446 2.77048 2.58172 2.07759 2.08905 2.08598 2.08720 2.08598 2.08904 2.08720 2.61148 2.77951 2.85977 2.07187 2.07368 2.09260 2.09261 2.08262 1.98566 1.88057 1.88003 1.90757 1.90719 1.90114 2.08317 2.12362 2.07638 2.15349 2.02873 2.10097 1.92821 1.89736 1.94329 1.90624 1.89362 1.89456 1.89729 1.92816 1.94328 1.90630 1.89462 1.89364 2.09476 2.13059 2.05784 2.13677 2.02944 2.11698 2.11932 2.10332 2.06055 1.93221 1.93227 1.95475 1.86059 1.89041 1.89042 3.13702 0.00126 1.01928 -2.11648 -1.02928 2.11815 -0.00021 3.14139 2.10243 -1.03916 -2.10188 1.03972 -3.03605 -0.94455 1.14173 1.08140 -3.11028 -1.02400 -1.00123 1.09028 -3.10663 0.94505 3.03654 -1.14126 3.11020 -1.08149 1.02390 -1.09012 1.00137 3.10676 -3.13724 0.00444 -0.00162 3.14006 -0.00059 3.14156 3.14100 -0.00003 0.00083 -3.14086 -3.14110 0.00040 0.00032 3.14136 -3.14096 0.00009 -2.11166 2.11199 0.00014 1.02961 -1.02993 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000069 0.005280 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531094e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 3 3 4 5 6 8 9 11 12 13 14 15 16 17 8 9 10 18 19 20 21 22 1.275 1.5537 1.513 1.5632 1.5634 1.4665 1.3663 1.0996 1.1058 1.1039 1.1046 1.1039 1.1058 1.1046 1.382 1.4711 1.5138 1.0966 1.0975 1.1075 1.1075 1.102 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 3 4 4 5 1 1 2 2 2 9 2 2 2 12 12 13 2 2 2 15 15 16 8 8 9 3 3 7 4 4 7 7 7 7 20 20 21 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 4 5 6 5 6 6 2 8 8 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 10 10 7 18 18 7 19 19 20 21 22 21 22 22 113.7576 107.7294 107.7023 109.3105 109.2889 108.9445 119.3507 121.6998 118.9494 123.4074 116.2125 120.3801 110.4667 108.7407 111.3491 109.2135 108.4741 108.5537 108.7371 110.467 111.3502 109.2131 108.5567 108.4737 120.0114 122.094 117.8946 122.4499 116.2619 121.2882 121.4243 120.5184 118.0574 110.6826 110.6826 111.9852 106.5859 108.3563 108.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 5 5 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 2 2 11 11 9 9 10 10 8 8 10 10 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 1 8 1 8 1 8 9 11 9 11 9 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 7 18 7 18 7 19 7 19 3 18 3 18 4 19 4 19 20 21 22 20 21 180.0139 -0.0815 58.6786 -121.4168 -58.6973 121.2072 0.0545 180.0438 120.5045 -59.5062 -120.3455 59.6438 -174.011 -54.1728 65.3899 61.9197 -178.2421 -58.6794 -57.4434 62.3949 -178.0425 54.2059 174.0415 -65.3589 178.2445 -61.9199 58.6796 -62.379 57.4566 178.0562 -180.0303 -0.0478 0.0674 180.05 -0.0078 179.9867 180.0033 -0.0022 -0.0175 -179.9992 -180.0177 0.0006 -0.0143 179.9911 -180.0141 -0.0087 -121.0269 121.026 -0.0005 58.9729 -58.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 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4.353266 4.363965 0.000000 5.602456 4.959618 4.536702 4.143502 5.797245 6.172283 2.168456 3.265012 2.845998 1.107484 4.896560 6.455439 6.539626 5.344754 6.876206 6.791727 6.026430 3.551368 2.740512 0.000000 5.602387 4.959333 4.536848 4.143386 6.174045 5.794037 2.168455 3.265006 2.846007 1.107483 4.896449 6.793086 6.877561 6.030298 6.536762 6.452087 5.339513 3.551363 2.740624 1.775743 0.000000 4.949949 5.031929 4.130075 4.649354 6.061344 6.058656 2.180589 2.664775 3.496846 1.102029 5.612330 6.900162 6.567433 5.775119 6.565088 6.897730 5.770144 2.445646 3.800306 1.791566 1.791565 0.000000 2.1845177 1.0535873 0.8456019 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3465 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.97D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.537303328571 -424.573128314818 -0.035824986247 -424.697901624638 -0.124773309820 -422.524370378026 2.173531246612 -424.577506877469 -2.053136499442 -424.774557174204 -0.197050296735 -424.781306437512 -0.006749263309 -424.781706603773 -0.000400166261 -424.781805466871 -0.000098863098 -424.781806271453 -0.000000804582 -424.781807532676 -0.000001261224 -424.781807707351 -0.000000174675 -424.781807650955 0.000000056396 -424.781807727635 -0.000000076679 -424.781807729851 -0.000000002216 -424.781807730128 -0.000000000277 -424.781807730174 -0.000000000046 -424.781807730159 0.000000000015 -424.781807730 18 4.231399839547e+02 -2.031403100234e+03 6.620461333868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31107666. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50368846e-01 1.24940708e+00 -1.98327760e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.049255133 -0.066250588 -0.000028919 0.009441811 -0.001496250 0.000080316 0.046357719 0.060117901 0.000022763 -0.021956190 0.002880649 -0.000025799 -0.008131629 -0.002958078 0.006348466 -0.008087475 -0.002905532 -0.006402810 0.011090688 0.019211785 0.000027205 -0.018052458 -0.019886268 -0.000060532 0.018851760 -0.003677352 0.000015563 0.011028802 -0.005944353 -0.000004045 -0.000384288 0.006278752 0.000007783 -0.002609719 0.007469751 -0.001050159 -0.000949069 -0.003099611 -0.001943698 0.004072519 0.000234491 0.004566637 -0.000980637 -0.003129883 0.001927676 -0.002602149 0.007458829 0.001046362 0.004091289 0.000233082 -0.004549458 0.003621772 -0.003841797 0.000005871 0.002341481 0.004943827 0.000007232 0.001492618 0.003725181 0.003016740 0.001491448 0.003735532 -0.003001597 -0.000873159 -0.003100068 -0.000005597 0.066250588 0.015333973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -424.789558227822 -424.789615049043 -0.000056821221 -424.789578725339 0.000036323704 -424.789649569480 -0.000070844141 -424.789652882851 -0.000003313371 -424.789689272181 -0.000036389330 -424.789689314371 -0.000000042190 -424.789689340195 -0.000000025824 -424.789689500742 -0.000000160547 -424.789689508590 -0.000000007848 -424.789689509075 -0.000000000485 -424.789689509151 -0.000000000076 -424.789689509148 0.000000000003 -424.789689509 13 4.225564933442e+02 -2.018187557520e+03 6.558146069874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106630. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735776 -9.971987 -9.940943 -9.928520 -9.921564 -9.916834 -9.905864 -9.905013 -9.891396 -9.891360 -0.927984 -0.781033 -0.733834 -0.674017 -0.654878 -0.620708 -0.578422 -0.540058 -0.510934 -0.443448 -0.441535 -0.404368 -0.392550 -0.387148 -0.378638 -0.367760 -0.364432 -0.349041 -0.339080 -0.332567 -0.320660 -0.303555 -0.297554 -0.292782 -0.277587 -0.208077 -0.187610 -0.100274 -0.027107 0.043320 0.085472 0.090860 0.104305 0.116007 0.130243 0.140004 0.140245 0.145972 0.154824 0.159764 0.165622 0.170274 0.173370 0.181155 0.199051 0.207608 0.213206 0.217784 0.234551 0.237536 0.256281 0.267584 0.282118 0.298062 0.311326 0.324192 0.327935 0.349916 0.353037 0.367166 0.379162 0.382575 0.394102 0.401382 0.419743 0.425187 0.441556 0.466869 0.470771 0.495334 0.497637 0.508969 0.539129 0.558637 0.586267 0.633981 0.646450 0.652838 0.720795 0.728222 0.794236 0.835547 0.848309 0.886788 0.930460 0.938299 0.947321 0.960207 0.978116 1.020893 1.055236 1.071885 1.078111 1.098182 1.107632 1.136331 1.155455 1.181302 1.234592 1.247904 1.265438 1.315261 1.449234 1.739921 22.339698 22.528164 22.535573 22.592605 22.618422 22.620296 22.673984 22.691828 22.754587 41.583851 29.117221 15.955870 15.956502 15.958220 15.954847 15.954884 15.955690 15.953171 15.956664 15.956881 2.592290 1.503877 1.454582 1.598228 1.490207 1.346246 1.515041 1.375951 1.574653 1.167770 1.142071 1.411750 0.977352 1.040099 1.030722 1.289302 1.470625 1.044843 1.601699 1.377878 1.216222 1.461751 1.423682 1.465622 1.215677 1.457042 2.313113 1.654212 1.636241 1.625820 1.077494 1.083902 1.130794 1.159846 1.296838 1.197122 1.267977 1.203158 1.114776 1.185377 0.907422 1.137230 1.103417 1.388614 0.969197 1.143056 1.302237 1.343413 1.403887 1.422742 1.473688 1.666171 1.413231 1.424040 1.297936 1.410087 1.248579 2.109471 2.328542 1.366848 1.915572 1.782003 2.077529 2.432222 2.032116 1.617406 1.860894 1.525428 2.621139 2.332220 1.425847 2.520127 2.701743 1.789179 2.307839 2.419527 2.136275 2.303736 2.140695 2.502857 2.643617 2.379812 2.761620 3.077215 2.851645 2.958782 3.177381 3.048581 2.833898 3.062257 2.521889 2.661355 2.586885 2.732889 2.597569 2.761311 2.586493 2.636413 2.539446 2.830584 2.649929 2.885463 3.005295 5.238236 57.410549 57.404822 57.397793 57.404606 57.397848 57.385636 57.397658 57.398915 57.387002 105.841746 4.225564933442D+02 PT395.100S 2018-04-15T10:38:10.000+02:00 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 O C C C C C C C C C H H H H H H H H H H H H -0.195354 0.118343 0.151739 -0.172322 -0.735887 -0.735626 0.516551 -0.602505 -0.379380 -0.817662 0.238323 0.217850 0.256437 0.230389 0.256315 0.217930 0.230430 0.262758 0.234191 0.235576 0.235576 0.236326 0.00000 -9.91683 -9.90586 -9.90501 -9.89140 -9.89136 -0.92798 -0.78103 -0.73383 -0.67402 -0.65488 -0.62071 -0.57842 -0.54006 -0.51093 -0.44345 -0.44153 -0.40437 -0.39255 -0.38715 -0.37864 -0.36776 -0.36443 -0.34904 -0.33908 -0.33257 -0.32066 -0.30356 -0.29755 -0.29278 -0.27759 -0.20808 -0.18761 -0.10027 -0.02711 0.04332 0.08547 0.09086 0.10431 0.11601 0.13024 0.14000 0.14025 0.14597 0.15482 0.15976 0.16562 0.17027 0.17337 0.18116 0.19905 0.20761 0.21321 0.21778 0.23455 0.23754 0.25628 0.26758 0.28212 0.29806 0.31133 0.32419 0.32793 0.34992 0.35304 0.36717 0.37916 0.38257 0.39410 0.40138 0.41974 0.42519 0.44156 0.46687 0.47077 0.49533 0.49764 0.50897 0.53913 0.55864 0.58627 0.63398 0.64645 0.65284 0.72079 0.72822 0.79424 0.83555 0.84831 0.88679 0.93046 0.93830 0.94732 0.96021 0.97812 1.02089 1.05524 1.07188 1.07811 1.09818 1.10763 1.13633 1.15546 1.18130 1.23459 1.24790 1.26544 1.31526 1.44923 1.73992 22.33970 22.52816 22.53557 22.59261 22.61842 22.62030 22.67398 22.69183 22.75459 41.58385 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73578 -9.97199 -9.94094 -9.92852 -9.92156 -9.91683 -9.90586 -9.90501 -9.89140 -9.89136 -0.92798 -0.78103 -0.73383 -0.67402 -0.65488 -0.62071 -0.57842 -0.54006 -0.51093 -0.44345 -0.44153 -0.40437 -0.39255 -0.38715 -0.37864 -0.36776 -0.36443 -0.34904 -0.33908 -0.33257 -0.32066 -0.30356 -0.29755 -0.29278 -0.27759 -0.20808 -0.18761 -0.10027 -0.02711 0.04332 0.08547 0.09086 0.10431 0.11601 0.13024 0.14000 0.14025 0.14597 0.15482 0.15976 0.16562 0.17027 0.17337 0.18116 0.19905 0.20761 0.21321 0.21778 0.23455 0.23754 0.25628 0.26758 0.28212 0.29806 0.31133 0.32419 0.32793 0.34992 0.35304 0.36717 0.37916 0.38257 0.39410 0.40138 0.41974 0.42519 0.44156 0.46687 0.47077 0.49533 0.49764 0.50897 0.53913 0.55864 0.58627 0.63398 0.64645 0.65284 0.72079 0.72822 0.79424 0.83555 0.84831 0.88679 0.93046 0.93830 0.94732 0.96021 0.97812 1.02089 1.05524 1.07188 1.07811 1.09818 1.10763 1.13633 1.15546 1.18130 1.23459 1.24790 1.26544 1.31526 1.44923 1.73992 22.33970 22.52816 22.53557 22.59261 22.61842 22.62030 22.67398 22.69183 22.75459 41.58385 0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.11805 0.02654 0.01107 -0.02075 -0.02509 0.00000 0.01537 -0.02264 -0.03018 0.00819 0.00972 0.02519 -0.00003 -0.00268 0.00000 -0.02208 -0.03378 0.00000 0.02882 -0.01772 0.00000 -0.00660 0.00005 0.01315 0.00000 0.00000 -0.00071 0.00000 0.00002 0.00002 0.00288 0.00759 -0.01614 -0.00477 -0.00945 0.00021 0.00785 0.00293 -0.03084 0.00965 0.00003 0.00005 0.01087 -0.00560 0.00883 0.00001 0.00866 -0.00001 0.02087 0.00011 0.03486 -0.00505 0.00878 -0.00002 -0.00001 0.01629 0.00014 -0.00561 0.00891 0.00004 -0.01688 0.00926 -0.00001 0.01761 -0.00445 0.00005 -0.01862 0.00022 0.01955 -0.01114 -0.00013 -0.00823 -0.02199 -0.00009 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0.51579 0.93068 0.92163 0.71205 -0.01677 0.14278 0.22603 1.17428 0.81429 0.72675 0.70934 0.89206 0.93409 0.86850 0.20738 0.22311 0.15372 1.17428 0.81429 0.72676 0.70935 0.89241 0.93408 0.86807 0.20784 0.22310 0.15324 1.17451 0.81395 0.76674 0.40562 0.91459 0.92155 0.70285 -0.13232 -0.25221 0.20407 1.17438 0.81395 0.74829 0.58555 0.89885 0.93920 0.78037 0.20319 0.16448 0.25688 1.17439 0.81406 0.74948 0.55719 0.93404 0.90543 0.77733 0.10105 0.09399 0.26228 1.17419 0.81431 0.72444 0.73696 0.87067 0.94126 0.92277 0.13856 0.25740 0.21953 0.51460 0.25221 0.51057 0.27958 0.50618 0.23857 0.51017 0.26233 0.50617 0.23857 0.51057 0.27956 0.51017 0.26230 0.51054 0.23139 0.51456 0.25473 0.50548 0.26034 0.50549 0.26034 0.51020 0.25428 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 O C C C C C C C C C H H H H H H H H H H H H -0.243640 0.091975 0.180571 -0.179280 -0.703511 -0.703407 0.480639 -0.565134 -0.369221 -0.800098 0.233193 0.209847 0.255250 0.227498 0.255261 0.209872 0.227530 0.258072 0.230703 0.234180 0.234175 0.235524 0.00000 9.26155257e-01 1.37503889e+00 1.99371993e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3541 3.4950 0.0051 4.2139 -54.4280 -64.3452 -61.3518 -5.7851 -0.0027 -0.0108 5.6137 -4.3036 -1.3101 -5.7851 -0.0027 -0.0108 20.2201 12.8679 0.1802 14.6624 5.7858 0.0798 -1.2740 -4.4667 0.1080 0.0369 -1208.9593 -526.7643 -238.7552 11.6695 -0.3506 -21.1955 -0.1895 -0.3878 -0.1843 -291.7490 -250.5468 -134.0097 -0.0663 -0.1833 9.2589 0 -424.7896895 7.241E-9 1.174E-4 4.1736353,-3.1995902,-0.9740451,-4.3010819,-0.0019958,-0.0080613 C01 [X(C9H12O1)] 0.9261553 1.3750389 0.0019937 @ 0.000152881 0.000095944 0.000070301 0.000217560 -0.000330523 0.000015807 -0.000017410 0.000188872 -0.000177262 -0.000025148 0.000077700 0.000005939 -0.000085504 0.000309014 0.000084103 -0.000084375 0.000304482 -0.000070284 0.000062187 0.000052476 0.000004705 -0.000003734 -0.000103108 0.000063926 -0.000068509 -0.000078698 0.000000259 -0.000398029 0.000244626 -0.000010120 0.000057165 -0.000093360 0.000000708 0.000082607 -0.000203023 -0.000006696 0.000020175 -0.000016971 -0.000017629 -0.000023143 -0.000027632 -0.000063132 0.000026476 -0.000016896 0.000018575 0.000087918 -0.000201628 0.000012786 -0.000021325 -0.000029220 0.000065551 -0.000035949 0.000104696 -0.000000072 -0.000060888 -0.000060153 0.000002052 0.000010063 -0.000107453 -0.000039053 0.000014951 -0.000107389 0.000038935 0.000092032 -0.000001753 0.000000600 124.09570000000001 AuxInfo=1/0/N:10,5,6,9,4,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22O1CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;;s3s7;s4s7;s7;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000287424 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,5,6,9,4,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22O1CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;;s3s7;s4s7;s7;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17644.inp" -scrdir="/scratch/" chk=000287424-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 000287424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000361 0.000116 0.003659 0.001416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.271028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.0267692712 124 288 124 37 37 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 22 22 22 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 0 124.09570000000001 AuxInfo=1/0/N:10,5,6,9,4,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22O1CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;;s3s7;s4s7;s7;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.445766 0.000000 1.275048 1.553702 0.000000 3.742351 1.513035 2.568539 0.000000 2.962987 1.563246 2.517337 2.509447 0.000000 2.962668 1.563399 2.517027 2.509238 2.544571 0.000000 3.653806 2.966371 2.497092 2.475244 4.079256 4.077183 0.000000 2.396109 2.601967 1.466468 2.874876 3.655271 3.653364 1.382037 0.000000 4.179965 2.536243 2.904917 1.366314 3.595362 3.594044 1.471097 2.471430 0.000000 4.930770 4.478384 3.897392 3.825005 5.536284 5.533782 1.513757 2.534671 2.557199 0.000000 4.644951 2.228921 3.562293 1.099585 2.828644 2.829377 3.477095 3.974439 2.143714 4.700809 0.000000 3.966390 2.208049 3.490602 2.779086 1.105821 2.765915 4.816252 4.591130 4.032164 6.257300 2.650199 0.000000 2.612031 2.184284 2.681208 3.458828 1.103867 2.780230 4.735212 4.012023 4.491914 6.193511 3.847662 1.801329 0.000000 3.345870 2.218366 2.815462 2.765835 1.104604 3.521549 3.943457 3.630936 3.554817 5.266524 3.151162 1.793631 1.792942 0.000000 2.611767 2.184378 2.681010 3.458672 2.780082 1.103876 4.733525 4.010404 4.490907 6.191389 3.848150 3.115610 2.558676 3.802314 0.000000 3.966239 2.208186 3.490409 2.778815 2.766070 1.105819 4.814423 4.589590 4.030885 6.254996 2.650876 2.526114 3.116018 3.783833 1.801331 0.000000 3.345175 2.218514 2.814822 2.765571 3.521530 1.104603 3.939687 3.627476 3.552542 5.261919 3.152439 3.783754 3.802365 4.394096 1.792983 1.793626 0.000000 2.623633 3.577639 2.185421 3.971392 4.511710 4.509572 2.164859 1.096569 3.479953 2.777359 5.070969 5.519832 4.684888 4.428162 4.682971 5.518077 4.424223 0.000000 5.276490 3.532242 4.001528 2.143409 4.474569 4.473304 2.210737 3.444261 1.097477 2.720698 2.479728 4.744283 5.449296 4.355445 5.448296 4.742957 4.353267 4.363966 0.000000 5.602456 4.959617 4.536702 4.143502 5.797245 6.172283 2.168456 3.265012 2.845998 1.107484 4.896561 6.455438 6.539626 5.344754 6.876206 6.791727 6.026430 3.551368 2.740513 0.000000 5.602387 4.959332 4.536847 4.143385 6.174045 5.794037 2.168455 3.265006 2.846006 1.107483 4.896448 6.793085 6.877562 6.030298 6.536762 6.452087 5.339513 3.551363 2.740624 1.775743 0.000000 4.949949 5.031929 4.130074 4.649353 6.061343 6.058656 2.180589 2.664775 3.496845 1.102029 5.612329 6.900162 6.567433 5.775119 6.565088 6.897730 5.770144 2.445646 3.800307 1.791565 1.791565 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:10,5,6,9,4,8,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22O1CC3C3CCC3C3C3CHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;;s3s7;s4s7;s7;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1845178 1.0535873 0.8456019 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= 3570 NPrTT= 18012 LenC2= 3465 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 7.97D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.553666762819 -424.631183948058 -0.077517185239 -424.652969923511 -0.021785975453 -422.754261399344 1.898708524167 -424.604697634111 -1.850436234768 -424.775882572987 -0.171184938876 -424.788721894052 -0.012839321065 -424.789502123418 -0.000780229366 -424.789711409874 -0.000209286456 -424.789713154383 -0.000001744508 -424.789697756736 0.000015397647 -424.789697515720 0.000000241016 -424.789697964538 -0.000000448818 -424.789698001569 -0.000000037031 -424.789698008987 -0.000000007418 -424.789698010216 -0.000000001229 -424.789698010324 -0.000000000108 -424.789698010355 -0.000000000031 -424.789698010365 -0.000000000010 -424.789698010 19 4.225564324550e+02 -2.018187494498e+03 6.558145947613e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31106838. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31107039. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.83D+02 1.40D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 8.26D+01 2.17D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 1.81D-01 5.84D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 7.98D-05 1.04D-03. 34 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 4.99D-09 1.10D-05. 4 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 9.06D-13 1.08D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 3.98D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 304 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.913 -5.051 103.315 -0.001 0.001 66.383 230.275 -38.131 237.845 -0.005 0.003 100.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT666.400S 2018-04-15T10:41:02.000+02:00 -18.73577 -9.97199 -9.94095 -9.92852 -9.92156 -9.91684 -9.90587 -9.90502 -9.89139 -9.89136 -0.92798 -0.78104 -0.73383 -0.67402 -0.65488 -0.62071 -0.57842 -0.54006 -0.51093 -0.44345 -0.44154 -0.40437 -0.39255 -0.38715 -0.37864 -0.36776 -0.36443 -0.34904 -0.33908 -0.33257 -0.32066 -0.30355 -0.29755 -0.29278 -0.27759 -0.20808 -0.18761 -0.10027 -0.02710 0.04332 0.08547 0.09085 0.10431 0.11601 0.13024 0.14000 0.14024 0.14597 0.15483 0.15976 0.16563 0.17028 0.17337 0.18115 0.19905 0.20761 0.21321 0.21779 0.23455 0.23754 0.25627 0.26759 0.28211 0.29807 0.31132 0.32419 0.32792 0.34992 0.35303 0.36717 0.37915 0.38258 0.39410 0.40138 0.41968 0.42519 0.44155 0.46687 0.47077 0.49533 0.49764 0.50897 0.53913 0.55865 0.58627 0.63398 0.64644 0.65283 0.72079 0.72822 0.79425 0.83554 0.84831 0.88679 0.93046 0.93831 0.94733 0.96020 0.97811 1.02089 1.05524 1.07188 1.07811 1.09819 1.10763 1.13633 1.15546 1.18130 1.23459 1.24791 1.26544 1.31526 1.44923 1.73992 22.33969 22.52816 22.53557 22.59260 22.61842 22.62029 22.67398 22.69183 22.75458 41.58385 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 O C C C C C C C C C H H H H H H H H H H H H -0.243644 0.091818 0.180624 -0.179201 -0.703454 -0.703351 0.480572 -0.565157 -0.369178 -0.800072 0.233170 0.209838 0.255248 0.227490 0.255260 0.209863 0.227522 0.258076 0.230696 0.234183 0.234178 0.235519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.243644 0.091818 0.180624 0.053969 -0.010878 -0.010706 0.480572 -0.307082 -0.138482 -0.096191 0.00000 8.91637808e-01 -1.39772214e+00 6.21857735e-04 1.26913173e+02 -5.05146191e+00 1.03314642e+02 -6.33552132e-04 1.40651771e-03 6.63830507e+01 -0.0011 -0.0009 -0.0005 6.1435 15.8361 17.8129 45.6199 135.5884 181.7526 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 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