Gaussian 09 GINC-KIMIK2033 CBGUSER 000283680 EM64L-G09RevD.01 27-Mar-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,6,7,3,4,5,8,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,8.3,10.1/rA:20OO1CCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s7s9;s3;s4;s5;s6;s6;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16650.inp" -scrdir="/scratch/" chk=000283680.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 000283680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 8 20 8 4 5 6 11 5 7 12 8 13 9 14 15 10 16 17 10 18 19 1.3795 0.9939 1.2108 1.517 1.5365 1.5138 1.0997 1.5365 1.5138 1.0997 1.4767 1.1024 1.5002 1.1136 1.1121 1.5002 1.1121 1.1136 1.3363 1.0905 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 5 6 3 3 5 5 7 3 3 4 4 8 3 3 3 9 9 14 4 4 4 10 10 16 1 1 2 6 6 10 7 7 9 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 20 6 11 6 11 11 7 12 7 12 12 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 2 5 5 10 18 18 9 19 19 112.4473 120.0845 117.8976 118.7479 116.9073 113.1519 120.0843 117.898 118.747 116.9075 113.1521 118.7807 118.1849 118.7793 118.1856 113.489 114.1999 109.0666 109.2106 108.5222 109.7538 105.7417 114.1999 109.2101 109.0667 109.7535 108.5227 105.7419 119.2033 109.9467 130.8499 124.4758 114.2989 121.2226 124.4762 114.2988 121.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 20 20 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 7 7 12 12 3 3 3 5 5 5 12 12 12 3 3 4 4 13 13 3 3 14 14 15 15 4 4 16 16 17 17 6 6 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 2 5 7 12 7 12 8 13 8 13 9 14 15 9 14 15 9 14 15 8 13 8 13 10 16 17 10 16 17 10 16 17 1 2 1 2 1 2 10 18 10 18 10 18 9 19 9 19 9 19 7 19 7 19 -0.0046 -179.9976 -0.0011 145.1681 -145.1692 0.0 -141.5871 2.5359 -0.2093 143.9137 12.1591 -109.4301 135.4567 -58.3945 -179.9837 64.9031 158.8603 37.2711 -77.8421 141.5847 -2.5372 0.2075 -143.9144 -12.1572 -135.4542 109.4327 58.3958 -64.9011 179.9857 -158.8596 77.8435 -37.2697 145.6994 -34.2926 -145.7409 34.267 -0.0211 179.9869 -12.7725 167.8204 109.1163 -70.2909 -135.7758 44.817 12.7709 -167.8216 135.7735 -44.819 -109.1183 70.2892 0.0007 -179.3678 179.3688 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3117 LenP2D= 11423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.95D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.01041 0.01074 0.01386 0.01597 0.01788 0.01892 0.01961 0.02089 0.02141 0.02861 0.03240 0.03978 0.04083 0.05328 0.05843 0.06274 0.09184 0.09557 0.09660 0.09743 0.10631 0.10913 0.11209 0.14557 0.15174 0.15996 0.16140 0.17116 0.19017 0.21756 0.23470 0.23923 0.24475 0.28906 0.29299 0.29759 0.30662 0.31751 0.32176 0.32222 0.32363 0.32379 0.33249 0.33554 0.33714 0.33892 0.34757 0.35054 0.36242 0.49370 0.49801 0.56804 0.92383 RFO step: Lambda=-3.72866344D-06. 1 2 3 0.00248386 0.00000564 0.00000000 0.00000407 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.65757 1.88219 2.37607 2.87124 2.94287 2.88500 2.07085 2.94294 2.88499 2.07085 2.78715 2.06437 2.86780 2.09944 2.09574 2.86780 2.09574 2.09945 2.56722 2.07565 2.07565 1.89472 2.10008 2.02407 2.06880 1.98248 2.02595 2.10011 2.02404 2.06901 1.98248 2.02585 2.04924 2.05050 2.04950 2.05046 2.02885 1.98512 1.89216 1.92115 1.89946 1.91779 1.84237 1.98510 1.92118 1.89222 1.91775 1.89942 1.84237 2.11873 1.95343 2.21099 2.16636 2.03423 2.08241 2.16633 2.03425 2.08243 0.00390 3.13726 0.00022 2.58950 -2.58928 0.00000 -2.48480 0.06749 -0.01388 2.53842 0.25663 -1.85872 2.41728 -0.98293 -3.09828 1.17773 2.84556 0.73021 -1.27697 2.48531 -0.06736 0.01428 -2.53839 -0.25692 -2.41753 1.85843 0.98269 -1.17793 3.09803 -2.84565 1.27692 -0.73030 2.56383 -0.58653 -2.55566 0.57716 0.00426 3.13708 -0.26799 2.89423 1.84328 -1.27769 -2.43047 0.73175 0.26799 -2.89414 2.43046 -0.73167 -1.84333 1.27772 0.00007 -3.12045 3.12051 -0.00002 0.00038 -0.00013 0.00015 -0.00007 -0.00017 0.00020 -0.00005 -0.00025 0.00019 -0.00005 0.00034 -0.00001 0.00015 -0.00001 -0.00001 0.00017 -0.00001 -0.00002 0.00028 0.00007 0.00007 -0.00024 0.00004 0.00005 -0.00002 0.00013 -0.00011 -0.00003 0.00011 -0.00007 0.00014 -0.00008 0.00009 0.00002 0.00001 0.00007 -0.00013 0.00004 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00008 0.00000 -0.00006 -0.00005 0.00000 0.00003 0.00052 -0.00035 -0.00017 -0.00007 0.00006 0.00001 -0.00006 0.00005 0.00001 -0.00017 0.00020 0.00000 -0.00005 0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00008 0.00000 0.00000 -0.00001 0.00006 0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00010 0.00003 -0.00005 0.00008 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00023 0.00016 -0.00014 0.00026 -0.00020 0.00020 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00034 0.00013 -0.00023 0.00015 -0.00025 0.00018 0.00000 -0.00032 0.00015 0.00000 0.00037 -0.00004 0.00000 -0.00004 0.00005 0.00001 0.00005 -0.00005 -0.00006 0.00002 0.00002 0.00099 0.00013 0.00021 0.00011 0.00012 -0.00032 0.00014 0.00025 0.00002 0.00010 -0.00030 0.00050 -0.00002 0.00025 0.00006 -0.00054 0.00027 0.00023 -0.00015 -0.00004 -0.00017 -0.00017 0.00028 -0.00014 0.00017 -0.00015 -0.00003 -0.00016 -0.00026 -0.00004 0.00031 0.00022 -0.00024 0.00001 0.00022 -0.00024 0.00002 -0.00330 0.00367 -0.00010 -0.00002 -0.00004 0.00004 0.00020 -0.00007 -0.00004 -0.00031 -0.00245 -0.00275 -0.00259 -0.00242 -0.00272 -0.00256 -0.00235 -0.00264 -0.00249 -0.00069 -0.00013 -0.00032 0.00025 0.00258 0.00268 0.00285 0.00257 0.00266 0.00284 0.00234 0.00243 0.00261 -0.00375 0.00367 -0.00329 0.00413 -0.00365 0.00377 0.00261 0.00275 0.00305 0.00320 0.00274 0.00288 -0.00262 -0.00280 -0.00271 -0.00289 -0.00301 -0.00318 -0.00002 0.00017 -0.00017 0.00001 -0.00033 -0.00040 -0.00001 -0.00015 -0.00026 0.00012 -0.00006 -0.00027 0.00012 -0.00006 0.00034 0.00002 0.00030 0.00008 -0.00006 0.00030 -0.00006 0.00008 0.00023 0.00004 0.00004 -0.00126 -0.00051 0.00036 -0.00003 0.00081 -0.00032 -0.00051 0.00038 -0.00005 0.00081 -0.00031 -0.00011 0.00028 -0.00017 0.00029 -0.00019 -0.00012 -0.00057 0.00026 0.00007 0.00014 0.00023 -0.00012 0.00027 -0.00059 0.00014 0.00008 0.00023 0.00164 -0.00101 -0.00061 -0.00066 0.00026 0.00040 -0.00066 0.00026 0.00040 -0.00084 0.00093 -0.00002 -0.00095 0.00094 0.00001 -0.00075 -0.00085 -0.00020 -0.00030 0.00522 0.00561 0.00551 0.00545 0.00584 0.00574 0.00446 0.00485 0.00475 0.00063 0.00081 0.00011 0.00029 -0.00518 -0.00549 -0.00558 -0.00542 -0.00572 -0.00581 -0.00446 -0.00477 -0.00486 -0.00086 0.00104 -0.00090 0.00100 -0.00091 0.00099 -0.00540 -0.00572 -0.00616 -0.00648 -0.00577 -0.00608 0.00539 0.00571 0.00576 0.00608 0.00616 0.00648 0.00000 -0.00032 0.00032 0.00000 0.00001 -0.00027 -0.00024 0.00000 -0.00051 0.00030 -0.00006 -0.00059 0.00027 -0.00006 0.00072 -0.00002 0.00030 0.00004 -0.00001 0.00031 -0.00001 0.00003 0.00018 0.00007 0.00007 -0.00027 -0.00038 0.00057 0.00008 0.00094 -0.00063 -0.00037 0.00063 -0.00003 0.00090 -0.00061 0.00039 0.00026 0.00008 0.00036 -0.00072 0.00014 -0.00034 0.00011 0.00004 -0.00003 0.00006 0.00016 0.00013 -0.00041 -0.00001 0.00005 0.00007 0.00139 -0.00105 -0.00030 -0.00044 0.00003 0.00042 -0.00044 0.00003 0.00042 -0.00415 0.00461 -0.00012 -0.00097 0.00089 0.00005 -0.00055 -0.00092 -0.00024 -0.00060 0.00277 0.00287 0.00292 0.00303 0.00313 0.00318 0.00211 0.00221 0.00227 -0.00005 0.00069 -0.00020 0.00054 -0.00260 -0.00281 -0.00273 -0.00285 -0.00306 -0.00298 -0.00213 -0.00233 -0.00225 -0.00460 0.00472 -0.00420 0.00512 -0.00457 0.00475 -0.00280 -0.00297 -0.00311 -0.00328 -0.00303 -0.00320 0.00277 0.00291 0.00305 0.00319 0.00316 0.00329 -0.00002 -0.00015 0.00015 0.00001 2.65757 1.88192 2.37583 2.87125 2.94236 2.88530 2.07079 2.94235 2.88526 2.07080 2.78786 2.06436 2.86810 2.09948 2.09574 2.86811 2.09573 2.09948 2.56740 2.07572 2.07571 1.89445 2.09971 2.02464 2.06889 1.98342 2.02532 2.09974 2.02467 2.06898 1.98339 2.02524 2.04963 2.05076 2.04958 2.05081 2.02813 1.98526 1.89182 1.92127 1.89949 1.91776 1.84244 1.98526 1.92130 1.89181 1.91775 1.89947 1.84244 2.12012 1.95238 2.21069 2.16592 2.03426 2.08283 2.16589 2.03428 2.08284 -0.00024 -3.14132 0.00010 2.58853 -2.58838 0.00005 -2.48536 0.06657 -0.01412 2.53781 0.25939 -1.85586 2.42020 -0.97990 -3.09515 1.18091 2.84767 0.73242 -1.27470 2.48526 -0.06667 0.01408 -2.53786 -0.25952 -2.42034 1.85570 0.97984 -1.18098 3.09505 -2.84778 1.27459 -0.73256 2.55923 -0.58182 -2.55986 0.58228 -0.00031 -3.14135 -0.27079 2.89126 1.84017 -1.28097 -2.43350 0.72855 0.27076 -2.89124 2.43351 -0.72849 -1.84017 1.28102 0.00006 -3.12060 3.12066 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000524 0.000120 0.009979 0.002485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.196834e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 10 8 20 8 4 5 6 11 5 7 12 8 13 9 14 15 10 16 17 10 18 19 1.4063 0.996 1.2574 1.5194 1.5573 1.5267 1.0958 1.5573 1.5267 1.0958 1.4749 1.0924 1.5176 1.111 1.109 1.5176 1.109 1.111 1.3585 1.0984 1.0984 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 4 4 5 5 6 3 3 5 5 7 3 3 4 4 8 3 3 3 9 9 14 4 4 4 10 10 16 1 1 2 6 6 10 7 7 9 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 20 6 11 6 11 11 7 12 7 12 12 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 2 5 5 10 18 18 9 19 19 108.5594 120.3258 115.9709 118.5338 113.588 116.0783 120.3274 115.9692 118.5455 113.588 116.0727 117.4129 117.485 117.4278 117.4825 116.2448 113.7388 108.4126 110.0739 108.8308 109.8815 105.5603 113.7381 110.0753 108.4162 109.8791 108.8289 105.5603 121.3944 111.9234 126.6803 124.1233 116.5528 119.3135 124.1214 116.554 119.3143 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 20 20 6 6 11 11 6 6 11 11 4 4 4 5 5 5 11 11 11 7 7 12 12 3 3 3 5 5 5 12 12 12 3 3 4 4 13 13 3 3 14 14 15 15 4 4 16 16 17 17 6 6 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 5 7 12 7 12 8 13 8 13 9 14 15 9 14 15 9 14 15 8 13 8 13 10 16 17 10 16 17 10 16 17 1 2 1 2 1 2 10 18 10 18 10 18 9 19 9 19 9 19 7 19 7 0.2236 -180.2485 0.0127 148.3673 -148.3546 0.0 -142.3688 3.867 -0.7953 145.4406 14.7035 -106.497 138.5001 -56.3178 -177.5183 67.4788 163.0385 41.8379 -73.165 142.398 -3.8592 0.8181 -145.439 -14.7202 -138.5142 106.4801 56.3038 -67.4903 177.5041 -163.0437 73.1623 -41.8434 146.8967 -33.6059 -146.4286 33.0689 0.2441 -180.2584 -15.3548 165.827 105.612 -73.2062 -139.2556 41.9262 15.3546 -165.8223 139.2549 -41.9219 -105.615 73.2081 0.0042 -178.7885 178.7919 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85944 0.95076 0.87545 1.04175 1.26640 1.15747 0.25492 0.51939 0.37025 1.13244 0.85925 0.97301 0.82500 1.22260 1.03602 1.15747 0.35058 0.37465 0.29246 1.17425 0.81426 0.73561 0.53102 0.88752 0.86478 0.89084 0.12036 0.03967 0.13704 1.17425 0.81426 0.73561 0.53102 0.88754 0.86490 0.89071 0.12038 0.03927 0.13740 1.17416 0.81422 0.73408 0.54408 0.85323 0.92458 0.91052 0.03224 0.14931 0.14957 1.17424 0.81422 0.72643 0.64604 0.87603 0.90197 0.91201 0.09034 0.15966 0.14523 1.17424 0.81422 0.72643 0.64604 0.87603 0.90199 0.91198 0.09034 0.15976 0.14513 1.17459 0.81393 0.81068 0.19782 0.93219 0.72962 0.80707 0.13222 0.16837 0.07905 1.17440 0.81417 0.75039 0.50206 0.86208 0.93192 0.81166 0.14243 0.02292 0.19834 1.17440 0.81417 0.75039 0.50207 0.86207 0.93210 0.81149 0.14242 0.02334 0.19794 0.51269 0.22023 0.51269 0.22023 0.50547 0.21546 0.50736 0.27152 0.50908 0.27783 0.50908 0.27783 0.50736 0.27151 0.51941 0.26558 0.51941 0.26558 0.47325 0.15147 -1.5366 -0.0021 0.7609 1.7147 -57.1023 -54.7953 -61.7746 -0.0128 4.9503 0.0199 0.7884 3.0955 -3.8839 -0.0128 4.9503 0.0199 34.1441 0.0559 -8.6413 -2.7141 -0.0683 31.0357 -3.4268 0.0187 -2.9905 0.0026 -1231.0832 -357.2492 -261.1484 -0.2824 88.7804 -0.0189 -0.2280 -2.9852 -0.0877 -274.6893 -275.6740 -95.1503 0.0021 -4.2957 -0.0368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,3,4,5,8,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,8.3,10.1/rA:20OO1CCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s7s9;s3;s4;s5;s6;s6;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.323997 0.000000 3.743873 3.044156 0.000000 3.741882 3.042135 1.519396 0.000000 2.387867 2.443727 1.557299 1.557335 0.000000 4.786689 4.495529 1.526678 2.642299 2.650900 0.000000 4.783727 4.492812 2.642314 1.526671 2.651087 3.061118 0.000000 1.406323 1.257361 2.591414 2.591651 1.474894 3.884503 3.884935 0.000000 5.344343 5.411068 2.549343 2.926270 3.161727 1.517574 2.541957 4.610872 0.000000 5.343206 5.410096 2.926330 2.549327 3.161833 2.541980 1.517573 4.611069 1.358515 0.000000 3.958111 2.710883 1.095849 2.228841 2.234245 2.236636 3.548417 2.692229 3.517851 3.967777 0.000000 3.955031 2.707159 2.228821 1.095849 2.234278 3.548436 2.236563 2.692588 3.967733 3.517808 2.479144 0.000000 2.504202 3.360331 2.277903 2.277908 1.092420 2.816477 2.816713 2.189443 2.934769 2.934914 3.130613 3.130618 0.000000 5.714378 5.075371 2.153246 3.257456 3.568849 1.110976 3.642894 4.685296 2.150741 3.157117 2.469889 3.981054 3.887744 0.000000 4.707605 4.730675 2.173232 3.464723 2.982292 1.109020 3.987500 4.034524 2.162791 3.344904 2.677237 4.364441 2.956309 1.767829 0.000000 4.702969 4.726715 3.464810 2.173242 2.982619 3.987516 1.109019 4.035258 3.344859 2.162759 4.364498 2.677159 2.956715 4.687145 4.792463 0.000000 5.711184 5.072261 3.257395 2.153289 3.569013 3.642866 1.110979 4.685742 3.157093 2.150718 3.980936 2.469882 3.887958 3.931996 4.687111 1.767831 0.000000 6.132623 6.391856 3.530155 4.019946 4.111318 2.236012 3.528540 5.534966 1.098386 2.124410 4.430700 5.066063 3.714699 2.660364 2.493988 4.229030 4.080211 0.000000 6.130835 6.390371 4.020008 3.530140 4.111455 3.528560 2.236024 5.535248 2.124417 1.098384 5.066105 4.430648 3.714893 4.080226 4.229084 2.493945 2.660365 2.434042 0.000000 0.996011 2.381837 4.486626 4.483743 3.243230 5.622408 5.617928 1.965056 6.283854 6.282115 4.508889 4.504200 3.487527 6.482561 5.521430 5.514368 6.477561 7.089221 7.086445 0.000000 2.7142549 0.8161487 0.7820549 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3119 LenP2D= 11397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.12D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.437091420812 -460.442660613070 -0.005569192257 -460.603790810778 -0.161130197709 -460.559054446263 0.044736364515 -460.658379274494 -0.099324828231 -460.666655940078 -0.008276665584 -460.666866501750 -0.000210561671 -460.666876191511 -0.000009689761 -460.666876895957 -0.000000704446 -460.666991196862 -0.000114300906 -460.666991345273 -0.000000148411 -460.666991327529 0.000000017744 -460.666991356856 -0.000000029327 -460.666991359239 -0.000000002383 -460.666991359354 -0.000000000114 -460.666991359382 -0.000000000028 -460.666991359382 0.000000000000 -460.666991359 17 4.588340443757e+02 -2.108007999569e+03 6.721991819166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407518. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04537910e-01 -8.10743229e-04 2.99359771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004158873 -0.000093499 0.033187919 0.027050067 0.000178351 -0.066379858 -0.000058826 0.005685333 -0.011342255 -0.000061900 -0.005614154 -0.011365299 0.004036573 -0.000039550 0.009302001 0.001050011 0.008978544 -0.001100755 0.001067291 -0.008973668 -0.001161176 -0.024915804 -0.000097970 0.041194412 -0.002924084 0.019391977 0.003320482 -0.002930604 -0.019415966 0.003207137 0.003446434 -0.004664601 0.002625711 0.003447256 0.004651593 0.002654352 -0.000342829 0.000021883 -0.006574310 0.001604472 -0.000330739 0.001132730 -0.001663317 -0.000003566 -0.001184535 -0.001665916 0.000010924 -0.001186661 0.001601577 0.000326125 0.001133266 -0.005796780 -0.000574493 0.003659711 -0.005795175 0.000550831 0.003661406 -0.001307321 0.000012644 -0.004784280 0.066379858 0.013048878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.674345511723 -460.674468904534 -0.000123392811 -460.674468072220 0.000000832314 -460.674469316766 -0.000001244547 -460.674548729207 -0.000079412440 -460.674548807601 -0.000000078394 -460.674548865447 -0.000000057846 -460.674548926606 -0.000000061159 -460.674548945523 -0.000000018917 -460.674548945886 -0.000000000363 -460.674548945930 -0.000000000044 -460.674548945928 0.000000000001 -460.674548946 12 4.584234868968e+02 -2.099769075093e+03 6.683371661478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27406786. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.803842 -18.756411 -10.030800 -9.922243 -9.922126 -9.920180 -9.909421 -9.909398 -9.904335 -9.903824 -1.007438 -0.926350 -0.811678 -0.721722 -0.681834 -0.634893 -0.588430 -0.536709 -0.509939 -0.482360 -0.441928 -0.431069 -0.420426 -0.398981 -0.386364 -0.377884 -0.374840 -0.352762 -0.349979 -0.337375 -0.324771 -0.286664 -0.268073 -0.259956 -0.250888 -0.228379 -0.214689 -0.046821 -0.018429 0.043303 0.084441 0.087920 0.105308 0.107839 0.122514 0.124671 0.134817 0.142350 0.161764 0.162142 0.168239 0.188697 0.194552 0.204288 0.206715 0.233191 0.244461 0.274783 0.277145 0.281114 0.302288 0.304877 0.314351 0.335994 0.349510 0.351125 0.363481 0.385182 0.386030 0.388073 0.404078 0.421933 0.436854 0.438366 0.466792 0.477057 0.487210 0.519815 0.525497 0.527322 0.580769 0.591561 0.597569 0.634460 0.657032 0.702898 0.717161 0.750791 0.798303 0.804238 0.863901 0.873311 0.900720 0.908030 0.945580 0.950824 0.987727 0.992462 1.011587 1.079500 1.124245 1.134654 1.177823 1.203495 1.282931 1.295471 1.307543 1.480532 1.560667 1.717975 22.329530 22.430986 22.517861 22.582298 22.635349 22.641244 22.649586 22.715363 41.453923 41.545866 29.116266 29.117412 15.957723 15.958470 15.957112 15.955231 15.957267 15.957729 15.955883 15.958085 2.502836 2.840001 1.447312 1.529916 1.436270 1.690020 1.546613 1.395250 1.644479 1.178471 1.339916 1.196913 1.639892 1.896863 1.460188 1.134475 1.127802 1.560912 1.191373 1.415180 1.981189 1.420563 2.230773 1.364728 1.560499 2.408689 1.179444 2.234499 1.378324 1.567870 1.388861 1.203378 1.128772 1.274996 1.159458 1.885708 1.312032 1.127600 1.194958 1.337799 1.655529 1.461877 1.288204 1.893781 1.237117 1.342221 1.223518 1.573098 1.687971 1.294349 1.339348 1.637026 1.343335 1.257213 1.479928 1.948198 2.236342 1.789591 1.839866 1.988396 1.863203 1.967313 2.099197 1.832979 2.534933 2.576574 2.246629 2.323233 1.742865 2.477439 1.919025 2.170963 1.585273 2.076956 2.720861 1.802976 2.618140 2.628362 2.610927 2.898778 2.728529 2.983123 3.032139 2.976055 2.811869 3.068294 2.867475 3.166630 2.800411 2.692461 2.647735 2.768159 2.600418 2.690454 2.728372 2.693148 2.841962 2.861939 4.826035 5.195356 57.417345 57.401933 57.411553 57.406556 57.376299 57.394444 57.393017 57.379140 105.855489 105.841994 4.584234868968D+02 PT474S 2018-03-27T04:03:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13239 0.85935 0.95576 0.88987 1.02915 1.26834 1.14224 0.24591 0.51828 0.38074 1.13253 0.85918 0.97539 0.85101 1.23734 1.03637 1.10415 0.38677 0.39052 0.28793 1.17430 0.81424 0.73674 0.54706 0.88586 0.86253 0.87908 0.12561 0.03477 0.13577 1.17430 0.81424 0.73678 0.54709 0.88592 0.86261 0.87882 0.12593 0.03424 0.13608 1.17418 0.81424 0.73431 0.54451 0.85149 0.92028 0.90718 0.02562 0.15681 0.16236 1.17425 0.81423 0.72594 0.65443 0.86933 0.90078 0.91170 0.09500 0.16003 0.14284 1.17425 0.81423 0.72594 0.65450 0.86932 0.90083 0.91167 0.09498 0.16013 0.14270 1.17468 0.81394 0.81024 0.23072 0.91611 0.71523 0.79650 0.12842 0.17923 0.06437 1.17445 0.81420 0.75073 0.51750 0.85289 0.92125 0.80777 0.14719 0.02095 0.19954 1.17445 0.81420 0.75073 0.51750 0.85284 0.92147 0.80761 0.14710 0.02141 0.19916 0.51329 0.21242 0.51327 0.21228 0.50935 0.20602 0.50765 0.26957 0.51009 0.27451 0.51008 0.27448 0.50764 0.26956 0.51554 0.27432 0.51554 0.27431 0.47422 0.15023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.422024 -0.261190 -0.195961 -0.196006 -0.290971 -0.448535 -0.448546 0.170545 -0.206473 -0.206470 0.274288 0.274448 0.284625 0.222776 0.215404 0.215445 0.222799 0.210146 0.210150 0.375549 0.00000 -6.61236149e-01 -9.15793639e-04 2.83397536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6807 -0.0023 0.7203 1.8286 -56.7320 -54.9587 -62.3897 -0.0221 4.3156 0.0129 1.2948 3.0681 -4.3629 -0.0221 4.3156 0.0129 35.3629 0.0173 -10.4641 -2.9332 -0.1473 29.0813 -5.8395 0.0047 -3.2529 -0.0257 -1223.3433 -358.4687 -272.3829 -0.5098 76.5858 0.1416 -0.1252 -8.2707 -0.0131 -277.8650 -283.6385 -97.9489 -0.1300 -5.0665 -0.0176 0 -460.6745489 9.723E-9 2.756E-4 0.9626252,2.2810844,-3.2437096,-0.0164575,3.2085681,0.00957 C01 [X(C8H10O2)] -0.6612361 -0.0009158 0.2833975 @ -0.000035371 0.000277967 0.000640981 -0.000176986 0.000407647 -0.000281377 0.000442805 -0.000260692 0.000097330 0.000546589 0.000264683 0.000009799 -0.000907765 0.000339086 -0.000362877 -0.000046523 0.000176607 -0.000057152 -0.000020609 -0.000162720 -0.000005924 0.000710593 -0.001083947 -0.000231363 -0.000085827 0.000249404 0.000052643 -0.000090727 -0.000245410 0.000060070 -0.000142454 0.000093292 0.000020305 -0.000132638 -0.000097567 0.000025792 0.000160865 0.000018297 0.000045479 0.000008849 -0.000048730 -0.000010874 -0.000016515 -0.000005824 0.000001234 -0.000015736 0.000004023 -0.000001761 0.000028963 0.000057502 -0.000019518 -0.000040184 0.000011873 0.000062671 -0.000040804 -0.000013601 0.000060595 -0.000146525 0.000018111 -0.000106053 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,3,4,5,8,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,8.3,10.1/rA:20OO1CCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s7s9;s3;s4;s5;s6;s6;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000283680 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,6,7,3,4,5,8,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,8.3,10.1/rA:20OO1CCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s7s9;s3;s4;s5;s6;s6;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17073.inp" -scrdir="/scratch/" chk=000283680-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 000283680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001084 0.000275 0.025639 0.010225 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.345426e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 512.3338501104 120 280 120 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,3,4,5,8,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,8.3,10.1/rA:20OO1CCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s7s9;s3;s4;s5;s6;s6;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.323998 0.000000 3.743874 3.044156 0.000000 3.741882 3.042134 1.519396 0.000000 2.387867 2.443727 1.557299 1.557336 0.000000 4.786689 4.495529 1.526678 2.642300 2.650900 0.000000 4.783727 4.492812 2.642314 1.526671 2.651087 3.061118 0.000000 1.406324 1.257361 2.591414 2.591650 1.474893 3.884502 3.884935 0.000000 5.344343 5.411069 2.549343 2.926271 3.161727 1.517574 2.541957 4.610872 0.000000 5.343207 5.410096 2.926329 2.549327 3.161834 2.541980 1.517573 4.611069 1.358515 0.000000 3.958111 2.710883 1.095849 2.228841 2.234245 2.236636 3.548417 2.692228 3.517852 3.967777 0.000000 3.955031 2.707158 2.228821 1.095849 2.234279 3.548436 2.236564 2.692588 3.967733 3.517808 2.479144 0.000000 2.504203 3.360331 2.277903 2.277907 1.092419 2.816477 2.816713 2.189443 2.934769 2.934913 3.130613 3.130617 0.000000 5.714378 5.075372 2.153246 3.257456 3.568850 1.110977 3.642895 4.685295 2.150741 3.157118 2.469889 3.981054 3.887744 0.000000 4.707605 4.730674 2.173232 3.464723 2.982292 1.109020 3.987500 4.034524 2.162791 3.344903 2.677237 4.364441 2.956309 1.767829 0.000000 4.702969 4.726714 3.464809 2.173242 2.982620 3.987516 1.109019 4.035257 3.344859 2.162759 4.364498 2.677158 2.956715 4.687145 4.792463 0.000000 5.711184 5.072260 3.257394 2.153289 3.569013 3.642866 1.110979 4.685741 3.157093 2.150718 3.980936 2.469882 3.887957 3.931997 4.687110 1.767830 0.000000 6.132623 6.391856 3.530155 4.019946 4.111318 2.236012 3.528540 5.534965 1.098386 2.124409 4.430700 5.066063 3.714699 2.660364 2.493988 4.229030 4.080210 0.000000 6.130835 6.390371 4.020008 3.530141 4.111455 3.528560 2.236024 5.535248 2.124418 1.098385 5.066106 4.430648 3.714893 4.080227 4.229084 2.493945 2.660365 2.434042 0.000000 0.996011 2.381838 4.486627 4.483744 3.243230 5.622408 5.617928 1.965056 6.283855 6.282115 4.508889 4.504199 3.487528 6.482561 5.521430 5.514368 6.477561 7.089221 7.086445 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,3,4,5,8,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,8.3,10.1/rA:20OO1CCCCCC3C3C3HHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s1s2s5;s6;s7s9;s3;s4;s5;s6;s6;s7;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.7142545 0.8161486 0.7820549 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= 3240 NPrTT= 16530 LenC2= 3119 LenP2D= 11397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.12D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.451980295989 -460.426238835941 0.025741460048 -460.586361910658 -0.160123074717 -460.559923383972 0.026438526686 -460.654600870247 -0.094677486275 -460.674221793314 -0.019620923067 -460.674444780578 -0.000222987264 -460.674465130246 -0.000020349668 -460.674465871748 -0.000000741503 -460.674549160164 -0.000083288416 -460.674549292308 -0.000000132144 -460.674549257923 0.000000034385 -460.674549353894 -0.000000095971 -460.674549361785 -0.000000007892 -460.674549361978 -0.000000000193 -460.674549362003 -0.000000000025 -460.674549362016 -0.000000000013 -460.674549362 17 4.584234914109e+02 -2.099769054542e+03 6.683371636587e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27406986. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27404138. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 1.24D+02 7.96D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 3.08D+01 1.86D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 9.08D-02 6.76D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 3.94D-05 9.17D-04. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 9.42D-09 1.56D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.33D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 3.06D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.757 -0.029 84.006 0.650 -0.008 72.711 145.897 -0.087 157.728 3.153 -0.052 141.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.900S 2018-03-27T04:06:07.000+02:00 -18.80384 -18.75641 -10.03080 -9.92224 -9.92213 -9.92018 -9.90942 -9.90940 -9.90433 -9.90382 -1.00744 -0.92635 -0.81168 -0.72172 -0.68183 -0.63489 -0.58843 -0.53671 -0.50994 -0.48236 -0.44193 -0.43107 -0.42043 -0.39898 -0.38636 -0.37788 -0.37484 -0.35276 -0.34998 -0.33737 -0.32477 -0.28666 -0.26807 -0.25996 -0.25089 -0.22838 -0.21469 -0.04682 -0.01843 0.04330 0.08444 0.08792 0.10531 0.10784 0.12251 0.12467 0.13482 0.14235 0.16177 0.16214 0.16824 0.18870 0.19455 0.20429 0.20671 0.23319 0.24446 0.27478 0.27714 0.28112 0.30229 0.30488 0.31436 0.33600 0.34952 0.35113 0.36348 0.38518 0.38603 0.38807 0.40408 0.42193 0.43685 0.43837 0.46679 0.47706 0.48721 0.51981 0.52550 0.52732 0.58076 0.59156 0.59757 0.63446 0.65703 0.70288 0.71716 0.75079 0.79831 0.80424 0.86390 0.87331 0.90072 0.90803 0.94558 0.95082 0.98772 0.99247 1.01159 1.07950 1.12425 1.13466 1.17782 1.20349 1.28293 1.29547 1.30754 1.48053 1.56067 1.71798 22.32953 22.43099 22.51786 22.58230 22.63535 22.64124 22.64959 22.71537 41.45392 41.54587 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 O O C C C C C C C C H H H H H H H H H H -0.422027 -0.261196 -0.195994 -0.196041 -0.290951 -0.448486 -0.448495 0.170558 -0.206486 -0.206481 0.274286 0.274446 0.284624 0.222766 0.215396 0.215437 0.222789 0.210150 0.210154 0.375549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.046477 -0.261196 0.078291 0.078405 -0.006327 -0.010323 -0.010269 0.170558 0.003664 0.003673 0.00000 6.54731113e-01 6.95567744e-04 2.98069006e-01 1.00757465e+02 -2.90496403e-02 8.40061820e+01 6.50356299e-01 -7.65953806e-03 7.27109841e+01 -21.5334 -6.3980 -0.0003 -0.0002 0.0002 7.2736 60.8115 90.8536 140.4719 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 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 60.8030 90.8293 140.4593 173.4652 265.9696 296.2134 387.3760 413.7264 523.0485 527.9668 586.3208 600.1958 667.3018 685.4181 774.2772 782.1259 833.6070 879.8052 894.0655 925.3639 959.9939 968.0471 986.4462 1013.6440 1042.6441 1052.2500 1083.4039 1086.5377 1120.0288 1175.9587 1203.2745 1204.5057 1211.0149 1232.4184 1324.4697 1326.0713 1346.3432 1352.5802 1386.1772 1437.1113 1457.4552 1461.2894 1647.2850 1681.2681 2956.4997 2956.8277 2999.4628 3000.0385 3100.2995 3121.1311 3130.7765 3135.0351 3167.4912 3511.5289 6.5809 3.0753 4.3085 3.0090 4.5410 2.5956 1.9644 4.6311 5.5471 5.2364 1.3299 4.1847 1.1710 3.3365 4.3335 4.4887 2.1059 2.5828 2.6896 2.6333 3.2631 1.6554 1.6593 2.5341 1.4069 1.4935 1.4070 1.6055 1.1603 1.1260 1.1607 1.1612 1.2818 1.2785 2.5360 1.2802 2.3554 1.7124 1.5359 2.5000 1.0736 1.2347 8.0353 6.4297 1.0618 1.0621 1.0971 1.0969 1.0840 1.0880 1.0963 1.0952 1.0901 1.0639 0.0143 0.0149 0.0501 0.0533 0.1893 0.1342 0.1737 0.4670 0.8941 0.8600 0.2694 0.8882 0.3072 0.9235 1.5307 1.6178 0.8622 1.1779 1.2667 1.3285 1.7718 0.9140 0.9513 1.5341 0.9012 0.9743 0.9730 1.1167 0.8576 0.9175 0.9902 0.9926 1.1075 1.1442 2.6211 1.3264 2.5156 1.8457 1.7388 3.0420 1.3436 1.5534 12.8466 10.7082 5.4682 5.4713 5.8152 5.8167 6.1388 6.2448 6.3313 6.3423 6.4436 7.7291 2.1718 0.9175 0.0453 0.9377 4.9823 0.1757 0.5031 18.4232 1.3751 1.2505 100.0242 22.6174 65.2912 65.2568 2.0288 23.7875 3.0423 0.4722 1.5899 7.8834 20.7190 0.1775 1.3871 17.8824 10.0414 149.5182 0.6706 208.5392 6.2486 7.0453 1.2282 17.3200 10.1685 2.1092 50.0735 0.2213 0.3152 38.0287 0.2778 76.0790 18.6893 12.3926 247.2752 3.0950 14.5334 65.7601 19.9722 30.1816 7.0590 6.8752 61.0819 4.4100 1.2147 26.0684 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.39 0.00 0.00 -0.37 0.00 0.01 0.05 -0.06 -0.01 0.05 0.06 0.00 -0.07 0.00 0.04 0.02 -0.17 -0.04 0.02 0.17 0.00 -0.06 0.00 0.02 -0.04 -0.08 -0.02 -0.04 0.08 0.00 0.12 -0.10 0.00 0.12 0.10 0.00 -0.10 0.00 0.04 0.15 -0.23 0.07 -0.06 -0.28 -0.07 -0.06 0.28 -0.04 0.15 0.23 0.03 -0.09 -0.14 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