Gaussian 09 GINC-KIMIK2110 CBGUSER 000151131 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 175.01296099999996 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.1,6.1,8.1,11.4/rA:18P4OOOO1O1O1C3C3CCHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18317.inp" -scrdir="/scratch/" chk=000151131.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 6 7 8 9 10 10 10 11 11 11 2 3 4 5 8 9 18 8 9 10 11 12 13 14 15 16 17 1.6172 1.6181 1.618 1.5011 1.3579 1.3582 0.9809 1.2227 1.2226 1.4964 1.4966 1.093 1.0938 1.0929 1.0929 1.0938 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 6 3 3 7 8 8 8 12 12 13 9 9 9 15 15 16 1 1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 8 9 18 6 10 10 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 103.5212 103.658 115.674 102.7519 114.7831 114.8108 124.4579 124.3571 118.916 125.2282 110.1326 124.6391 125.2304 110.1452 124.6243 109.8299 109.3579 109.8313 108.5731 110.635 108.5803 109.8311 109.3531 109.8374 108.5894 110.6395 108.5566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 1 1 1 1 1 2 2 3 3 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 18 18 18 6 10 7 11 12 13 14 12 13 14 15 16 17 15 16 17 173.5532 66.5718 -60.0085 67.0024 174.6656 -59.9986 -78.6489 173.7922 48.4744 0.0584 -179.9944 -0.1129 -179.9997 60.958 -179.992 -60.9323 -119.0944 -0.0444 119.0153 61.2304 -179.7018 -60.6703 -118.6572 0.4106 119.442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 79 108 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 18 18 18 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= 18017 LenC2= 3317 LenP2D= 11024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.14D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00550 0.00760 0.01375 0.02268 0.03066 0.03838 0.04033 0.05652 0.06801 0.07435 0.07538 0.07578 0.08574 0.11758 0.14104 0.15231 0.15788 0.15945 0.16009 0.16062 0.16199 0.16543 0.16705 0.17279 0.18469 0.22057 0.24535 0.25052 0.25161 0.28885 0.32244 0.32866 0.34374 0.34452 0.34487 0.34493 0.34504 0.34530 0.39590 0.41274 0.44122 0.49501 0.53507 0.70386 0.87977 0.93324 0.94011 RFO step: Lambda=-8.17143644D-07. 1 2 3 0.00197638 0.00000433 0.00000000 0.00000433 0.00000283 0.00000283 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.43664 3.29879 3.20140 2.97145 2.65060 2.72214 1.91678 2.37909 2.33710 2.84278 2.84836 2.08452 2.07698 2.08620 2.08433 2.07749 2.08556 1.75639 1.82169 1.97724 1.70375 2.06326 2.09126 2.12118 2.14096 1.93485 2.14313 1.93600 2.20405 2.14128 1.88806 2.25380 1.92091 1.91659 1.91107 1.92659 1.86845 1.91969 1.92201 1.91351 1.91377 1.92433 1.87074 1.91910 2.27428 0.51501 -1.78892 1.22359 3.07815 -0.93827 -0.56018 -2.35942 1.67595 -0.12475 3.01723 -0.13170 3.01922 0.94089 3.06524 -1.10845 -2.20031 -0.07595 2.03354 0.96349 3.08373 -1.09092 -2.16799 -0.04774 2.06079 -0.00015 0.00000 0.00007 -0.00008 0.00000 0.00002 0.00008 -0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00008 0.00007 0.00010 0.00000 -0.00006 -0.00029 -0.00003 0.00008 -0.00014 0.00004 0.00010 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00013 -0.00005 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00063 -0.00029 0.00031 0.00002 0.00031 0.00037 0.00015 -0.00013 -0.00011 -0.00005 -0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00038 -0.00004 0.00035 -0.00006 -0.00044 0.00023 0.00005 0.00026 -0.00018 -0.00005 0.00023 -0.00002 -0.00016 0.00018 0.00009 0.00008 -0.00007 0.00000 -0.00003 -0.00006 -0.00006 0.00004 0.00002 -0.00003 0.00001 0.00002 0.00105 0.00061 0.00092 0.00035 0.00079 0.00049 0.00138 0.00125 0.00132 -0.00202 -0.00225 -0.00001 -0.00022 -0.00077 -0.00066 -0.00074 -0.00102 -0.00091 -0.00099 0.00064 0.00059 0.00065 0.00041 0.00036 0.00042 0.00095 0.00034 -0.00060 -0.00004 -0.00026 -0.00043 0.00080 0.00021 0.00002 -0.00006 0.00015 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00036 -0.00082 -0.00029 0.00058 -0.00038 0.00056 0.00084 0.00018 -0.00070 0.00043 0.00005 -0.00047 0.00015 0.00008 -0.00023 -0.00018 -0.00004 0.00012 -0.00010 0.00007 0.00013 0.00007 -0.00004 -0.00005 0.00004 0.00009 -0.00010 -0.00411 -0.00464 -0.00449 -0.00024 -0.00089 0.00007 0.00443 0.00404 0.00369 0.00174 0.00195 -0.00034 -0.00027 0.00166 0.00139 0.00161 0.00188 0.00161 0.00182 -0.00114 -0.00108 -0.00126 -0.00107 -0.00100 -0.00119 0.00032 0.00005 -0.00029 -0.00002 0.00005 -0.00006 0.00096 0.00008 -0.00009 -0.00011 0.00010 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00032 -0.00046 -0.00034 0.00093 -0.00044 0.00012 0.00107 0.00023 -0.00045 0.00025 0.00000 -0.00025 0.00012 -0.00007 -0.00005 -0.00009 0.00004 0.00005 -0.00010 0.00004 0.00006 0.00001 0.00000 -0.00003 0.00000 0.00011 -0.00008 -0.00306 -0.00403 -0.00357 0.00010 -0.00009 0.00055 0.00582 0.00529 0.00501 -0.00028 -0.00031 -0.00034 -0.00049 0.00089 0.00073 0.00087 0.00085 0.00070 0.00084 -0.00050 -0.00049 -0.00062 -0.00065 -0.00065 -0.00077 3.43696 3.29884 3.20111 2.97143 2.65065 2.72208 1.91774 2.37917 2.33701 2.84266 2.84845 2.08453 2.07699 2.08617 2.08430 2.07750 2.08555 1.75671 1.82124 1.97690 1.70468 2.06282 2.09137 2.12225 2.14118 1.93440 2.14338 1.93600 2.20381 2.14140 1.88799 2.25375 1.92082 1.91663 1.91112 1.92650 1.86848 1.91975 1.92203 1.91350 1.91374 1.92433 1.87085 1.91901 2.27122 0.51098 -1.79249 1.22369 3.07806 -0.93772 -0.55436 -2.35413 1.68096 -0.12503 3.01692 -0.13205 3.01873 0.94177 3.06597 -1.10759 -2.19945 -0.07525 2.03437 0.96299 3.08324 -1.09154 -2.16864 -0.04839 2.06001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000058 0.009368 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.061792e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 3 4 6 7 8 9 10 10 10 11 11 11 2 3 4 5 8 9 18 8 9 10 11 12 13 14 15 16 17 1.8186 1.7456 1.6941 1.5724 1.4026 1.4405 1.0143 1.259 1.2367 1.5043 1.5073 1.1031 1.0991 1.104 1.103 1.0994 1.1036 -DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-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 2 2 2 3 3 4 1 1 1 2 2 6 3 3 7 8 8 8 12 12 13 9 9 9 15 15 16 1 1 1 1 1 1 2 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 8 9 18 6 10 10 7 11 11 12 13 14 13 14 14 15 16 17 16 17 17 100.6335 104.3754 113.2877 97.6179 118.2164 119.8202 121.5345 122.6678 110.8586 122.7925 110.9246 126.2829 122.6863 108.1779 129.1332 110.06 109.8122 109.4963 110.3857 107.054 109.9899 110.1233 109.6358 109.6512 110.2558 107.1857 109.9562 -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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 1 1 1 1 1 2 2 3 3 8 8 8 8 8 8 9 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 18 18 18 6 10 7 11 12 13 14 12 13 14 15 16 17 15 16 130.3065 29.5076 -102.4976 70.1065 176.365 -53.7589 -32.096 -135.1851 96.0246 -7.1478 172.8743 -7.5459 172.9883 53.9088 175.6255 -63.5097 -126.0682 -4.3516 116.5132 55.2038 176.6849 -62.5053 -124.2165 -2.7354 -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 = 0.0|-DE/DX = 0.0|-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 0 175.01296099999996 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.1,6.1,8.1,11.4/rA:18P4OOOO1O1O1C3C3CCHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.617233 0.000000 1.618081 2.541117 0.000000 1.617950 2.543404 2.528176 0.000000 1.501123 2.640528 2.628289 2.628582 0.000000 2.996932 2.292178 4.491048 3.204282 3.273852 0.000000 2.995701 3.206140 2.292466 4.484888 3.256796 5.189831 0.000000 2.635194 1.357873 3.855901 3.159902 3.284227 1.222666 4.382724 0.000000 2.635065 3.159852 1.358235 3.845524 3.266454 5.279063 1.222596 4.490208 0.000000 3.907931 2.341338 4.809886 4.459034 4.636900 2.411249 4.963327 1.496421 5.196563 0.000000 3.908786 4.457385 2.341966 4.796324 4.618592 6.641697 2.411199 5.810356 1.496610 6.403561 0.000000 4.172803 2.619154 4.830884 4.508779 5.180011 3.104749 5.215476 2.131540 5.259346 1.092958 6.282901 0.000000 4.741872 3.276168 5.801124 5.140279 5.317135 2.554066 5.966694 2.126172 6.242351 1.093753 7.481366 1.775492 0.000000 4.172710 2.618967 4.895942 5.051241 4.756048 3.104342 4.538522 2.131537 4.994761 1.092930 6.206821 1.797494 1.775550 0.000000 4.175866 4.505528 2.621839 4.824534 5.166742 6.738870 3.102478 5.829296 2.131694 6.282929 1.092921 5.978004 7.368060 6.170173 0.000000 4.742167 5.141096 3.276777 5.788944 5.295953 7.347220 2.553903 6.458944 2.126330 6.915239 1.093825 6.832866 7.995425 6.557666 1.775702 0.000000 4.172448 5.048132 2.617652 4.873065 4.736322 7.092355 3.106531 6.399095 2.131764 7.165551 1.092908 7.073964 8.218899 7.052523 1.797496 1.775326 0.000000 2.261566 2.965960 3.452760 0.980897 2.907350 2.855934 5.249650 3.171320 4.731413 4.530258 5.754599 4.673133 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 0.74216 1.22746 0.95203 1.02859 1.04480 0.08041 1.83052 1.83057 1.83420 0.16521 0.16547 0.16427 0.57280 0.57039 0.61216 0.31143 0.27309 0.15620 1.13217 0.85950 0.92776 0.90511 1.06372 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46.8275 8.3650 -2.9531 -23.6547 18.7786 -19.7432 -6.0311 14.7153 -7.5128 -11.5055 -1667.6531 -562.8418 -286.9564 -27.5065 12.0672 29.3342 18.0450 2.5239 2.3892 -348.4050 -342.5849 -160.8986 -4.6965 9.5354 1.9516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.01296099999996 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.1,6.1,8.1,11.4/rA:18P4OOOO1O1O1C3C3CCHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.818592 0.000000 1.745646 2.743386 0.000000 1.694110 2.776166 2.588699 0.000000 1.572421 2.835641 2.848750 2.826991 0.000000 3.079341 2.337766 4.317988 2.681380 4.035328 0.000000 3.084884 3.298533 2.351322 4.591054 3.386816 5.555642 0.000000 2.818313 1.402636 3.909985 3.089493 3.786273 1.258961 4.687374 0.000000 2.799445 3.370846 1.440494 3.988033 3.474838 5.383146 1.236738 4.703059 0.000000 4.130060 2.395318 5.020260 4.577361 4.961461 2.467693 5.287774 1.504332 5.519341 0.000000 4.065344 4.697389 2.387812 4.902915 4.810277 6.532407 2.480809 5.935231 1.507285 6.727997 0.000000 4.409588 2.621532 4.921539 4.945869 5.396605 3.201037 5.022679 2.148993 5.235344 1.103082 6.305238 0.000000 4.951165 3.337834 5.907412 5.105803 5.795660 2.623099 6.361070 2.142853 6.521735 1.099092 7.682035 1.808158 0.000000 4.378752 2.686572 5.384335 5.111775 4.886322 3.147810 5.252768 2.142497 5.715223 1.103970 7.034271 1.774772 1.804533 0.000000 4.320934 4.761914 2.604902 4.871996 5.352807 6.379920 3.197600 5.839545 2.152304 6.593187 1.102979 6.080200 7.464350 7.053940 0.000000 4.917660 5.371324 3.344457 5.915588 5.510313 7.372947 2.658767 6.650295 2.143402 7.278226 1.099361 6.766176 8.274623 7.488154 1.806868 0.000000 4.286912 5.281539 2.656812 4.950017 4.881362 6.947060 3.163716 6.505657 2.146798 7.461054 1.103630 7.145276 8.389182 7.776394 1.775922 1.804103 0.000000 2.263303 2.730686 3.383464 1.014318 3.328760 1.826912 5.203452 2.559085 4.723312 4.033524 5.708512 4.539573 4.390006 4.641720 5.597259 6.690591 5.862155 0.000000 1.4717059 0.5968698 0.5250498 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 18017 LenC2= 3297 LenP2D= 10840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -947.841922467422 -947.951067815431 -0.109145348009 -947.964225114959 -0.013157299528 -947.429420699338 0.534804415621 -948.398263915460 -0.968843216122 -948.406111866008 -0.007847950548 -948.412970434901 -0.006858568893 -948.413431672176 -0.000461237275 -948.413497491218 -0.000065819042 -948.413502488939 -0.000004997721 -948.413534071741 -0.000031582802 -948.413527844013 0.000006227728 -948.413534550113 -0.000006706100 -948.413534749589 -0.000000199475 -948.413534778402 -0.000000028813 -948.413534781920 -0.000000003518 -948.413534781976 -0.000000000056 -948.413534781992 -0.000000000016 -948.413534781998 -0.000000000006 -948.413534782 19 9.461327051046e+02 -3.826201201779e+03 1.137499634557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 2818572288 MDV= 2779968552 LenX= 2779968552 LenY= 2779950687 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.59832826e-02 8.24566156e-01 -1.70129451e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.008662696 -0.036352605 0.017666693 0.004225579 0.055324970 -0.021471091 0.019407717 -0.011572644 -0.046678006 -0.004165854 -0.025361935 -0.044559472 -0.001200046 -0.026597155 0.076851466 -0.012315700 -0.035050432 0.008823302 -0.016296194 0.013520589 0.024270112 -0.030180412 0.038034742 -0.004884840 0.044118343 0.022493199 -0.002945121 -0.007078853 0.001197393 0.001564057 0.004810557 0.003336308 0.002129927 0.004491135 0.004681098 -0.005030230 -0.004137782 -0.000569470 0.000977102 0.005348771 0.006080073 0.000031117 0.000408172 -0.002655648 -0.007808315 0.001445812 0.002918556 0.002624544 0.002583834 -0.006264207 -0.004751100 -0.002802384 -0.003162833 0.003189858 0.076851466 0.021500722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -948.456689190546 -948.457290607469 -0.000601416924 -948.457245678941 0.000044928529 -948.457298224909 -0.000052545968 -948.457298508072 -0.000000283163 -948.457316462558 -0.000017954486 -948.457315991833 0.000000470725 -948.457316635911 -0.000000644077 -948.457316678772 -0.000000042862 -948.457316700336 -0.000000021564 -948.457316702926 -0.000000002590 -948.457316703037 -0.000000000111 -948.457316703039 -0.000000000001 -948.457316703033 0.000000000005 -948.457316703 14 9.447937067308e+02 -3.762691676809e+03 1.106863778361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 2818572288 MDV= 2779968552 LenX= 2779968552 LenY= 2779950687 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -76.557002 -18.846151 -18.840326 -18.814643 -18.812810 -18.799676 -18.784263 -10.083489 -10.069518 -9.937975 -9.932029 -6.524811 -4.741720 -4.740923 -4.740486 -1.053683 -1.036004 -0.990835 -0.964481 -0.955822 -0.918209 -0.725439 -0.716339 -0.637864 -0.577879 -0.530436 -0.479450 -0.462709 -0.455678 -0.449573 -0.445848 -0.437693 -0.422898 -0.396696 -0.394289 -0.387544 -0.376112 -0.363156 -0.360121 -0.336993 -0.318389 -0.311401 -0.307882 -0.280162 -0.279022 -0.272283 -0.261498 -0.100906 -0.094034 -0.082925 -0.026703 -0.015069 0.059935 0.069871 0.083945 0.108664 0.114339 0.115789 0.125214 0.137301 0.143794 0.148917 0.150054 0.156361 0.222762 0.227760 0.230947 0.242512 0.246240 0.248157 0.274700 0.290015 0.293196 0.343910 0.346513 0.361410 0.388879 0.431393 0.439918 0.468741 0.488441 0.500247 0.557016 0.578445 0.597612 0.602210 0.608819 0.624422 0.645634 0.658969 0.672273 0.713480 0.741271 0.749890 0.797730 0.813052 0.828776 0.843232 0.856755 0.879391 0.900621 0.916806 0.984724 0.995995 1.029569 1.034187 1.040821 1.070993 1.077424 1.163451 1.202985 1.400948 1.431507 1.541892 1.566166 1.602058 1.743880 4.578030 4.629934 4.665092 6.138625 22.300945 22.318828 22.577340 22.583079 41.383355 41.407514 41.441652 41.463270 41.479799 41.519188 166.485274 106.133731 29.116093 29.115705 29.116739 29.117091 29.116594 29.118028 15.959440 15.958993 15.954742 15.954857 15.611317 14.680033 14.678544 14.674109 2.459514 2.551493 2.704678 2.836271 2.878185 2.887741 1.640192 1.566021 2.138834 1.996915 2.120706 1.863277 1.779434 1.549389 2.117285 1.627594 1.906150 2.173773 2.040896 1.279861 1.295563 1.589974 1.602955 2.250819 2.381294 2.391806 2.390322 2.345523 2.356695 2.477750 2.393396 2.496531 3.462266 2.460680 2.263923 2.850475 2.755343 2.512814 1.790353 1.577015 1.643849 1.266650 1.845021 1.751269 2.057524 1.515711 1.449274 1.213038 1.247705 1.351614 1.447056 1.249411 1.223307 1.422034 1.300280 1.545994 1.804525 1.916433 2.569267 2.502524 2.123299 2.226893 3.051447 2.958118 3.023602 2.737953 2.419705 2.931468 2.437579 2.727774 2.325268 2.479848 2.423964 2.570324 2.682701 2.399037 2.532707 2.646408 2.741418 2.716209 2.788076 2.756410 3.026916 2.975232 2.739603 2.997748 2.762738 2.746689 2.902644 2.573917 2.565438 3.144941 2.720621 2.808169 2.853316 2.892465 4.770890 4.914667 5.001371 5.111028 5.112432 5.321153 11.454893 11.477100 11.478292 25.408957 57.404393 57.405569 57.387231 57.387125 105.855163 105.854028 105.850072 105.848347 105.846101 105.843052 431.371113 9.447937067308D+02 PT1635.500S Sat Sep 2 18:20:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O C C C C H H H H H H H 1.438218 -0.479926 -0.477844 -0.673255 -0.539950 -0.202150 -0.183034 0.306270 0.310724 -0.733574 -0.732843 0.252484 0.251865 0.264310 0.253754 0.252530 0.259035 0.433385 0.00000 -18.79968 -18.78426 -10.08349 -10.06952 -9.93798 -9.93203 -6.52481 -4.74172 -4.74092 -4.74049 -1.05368 -1.03600 -0.99083 -0.96448 -0.95582 -0.91821 -0.72544 -0.71634 -0.63786 -0.57788 -0.53044 -0.47945 -0.46271 -0.45568 -0.44957 -0.44585 -0.43769 -0.42290 -0.39670 -0.39429 -0.38754 -0.37611 -0.36316 -0.36012 -0.33699 -0.31839 -0.31140 -0.30788 -0.28016 -0.27902 -0.27228 -0.26150 -0.10091 -0.09403 -0.08292 -0.02670 -0.01507 0.05993 0.06987 0.08394 0.10866 0.11434 0.11579 0.12521 0.13730 0.14379 0.14892 0.15005 0.15636 0.22276 0.22776 0.23095 0.24251 0.24624 0.24816 0.27470 0.29001 0.29320 0.34391 0.34651 0.36141 0.38888 0.43139 0.43992 0.46874 0.48844 0.50025 0.55702 0.57845 0.59761 0.60221 0.60882 0.62442 0.64563 0.65897 0.67227 0.71348 0.74127 0.74989 0.79773 0.81305 0.82878 0.84323 0.85675 0.87939 0.90062 0.91681 0.98472 0.99600 1.02957 1.03419 1.04082 1.07099 1.07742 1.16345 1.20299 1.40095 1.43151 1.54189 1.56617 1.60206 1.74388 4.57803 4.62993 4.66509 6.13862 22.30094 22.31883 22.57734 22.58308 41.38336 41.40751 41.44165 41.46327 41.47980 41.51919 166.48527 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 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 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 0.74230 1.22725 0.95459 1.02673 1.06170 0.22667 1.82809 1.82702 1.83192 0.16598 0.16639 0.16425 0.53345 0.51979 0.58836 0.32019 0.28891 0.14305 1.13250 0.85923 0.95197 0.93095 1.03563 1.13705 1.21580 0.27322 0.45031 0.47008 1.13250 0.85923 0.94949 0.93792 1.03714 1.16476 1.19245 0.32654 0.41899 0.47624 1.13239 0.85943 0.94203 0.96103 1.09491 1.17018 1.16731 0.36938 0.48245 0.47778 1.13279 0.85894 0.97777 1.00250 1.18082 1.16847 0.94669 0.46949 0.45995 0.32340 1.13251 0.85921 0.97119 0.86982 1.22816 1.10831 1.04671 0.42633 0.25957 0.38347 1.13258 0.85909 0.98478 0.85174 1.24396 1.07866 1.04350 0.40538 0.32379 0.25909 1.17478 0.81403 0.82368 0.21196 0.77230 0.91837 0.70557 0.05709 0.04948 0.13819 1.17477 0.81402 0.82141 0.21938 0.83067 0.74580 0.82161 0.06557 0.09919 0.08731 1.17416 0.81434 0.72897 0.71377 0.93723 0.86149 0.95103 0.19097 0.12886 0.21345 1.17416 0.81434 0.72871 0.71207 0.87308 0.95713 0.91760 0.14504 0.21549 0.18066 0.50014 0.23774 0.50327 0.24174 0.49921 0.23215 0.50084 0.23845 0.50380 0.24420 0.50008 0.23548 0.43845 0.13256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O C C C C H H H H H H H 1.383364 -0.456745 -0.495260 -0.656896 -0.520812 -0.285281 -0.182561 0.334564 0.320270 -0.714259 -0.718277 0.262127 0.254991 0.268640 0.260715 0.251996 0.264436 0.428988 0.00000 -4.33541688e-02 1.23398199e+00 -1.34788379e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1102 3.1365 -3.4260 4.6462 -55.1110 -73.5812 -78.6938 -6.6454 -5.7794 -2.4282 14.0177 -4.4526 -9.5651 -6.6454 -5.7794 -2.4282 32.8497 28.8218 -19.2175 -21.4380 25.2153 -11.9270 -7.6094 14.9319 -7.9533 -5.7897 -1700.2080 -631.9364 -360.8869 -46.6266 -95.6815 -0.8319 15.9215 -49.1848 36.9739 -378.2349 -372.5033 -172.3947 -15.5320 -12.7179 0.9752 0 -948.4573167 5.015E-9 4.808E-5 10.4218033,-3.3103727,-7.1114306,-4.9406741,-4.2968499,-1.8053438 C01 [X(C4H7O6P1)] -0.0433542 1.233982 -1.3478838 @ -0.000005242 0.000126336 0.000064104 0.000105752 -0.000054496 0.000097113 -0.000008754 -0.000012597 -0.000013092 -0.000046738 -0.000023590 0.000037665 0.000005731 -0.000025207 -0.000096910 0.000136542 0.000030844 0.000002416 0.000007906 -0.000028872 -0.000012294 -0.000121472 -0.000082359 -0.000095102 -0.000013454 0.000053526 0.000018640 0.000026673 0.000001840 0.000028411 -0.000002467 -0.000001278 -0.000005038 -0.000008853 0.000000266 -0.000003087 -0.000007445 0.000001617 0.000004663 -0.000002668 -0.000004190 -0.000000698 0.000000272 0.000013677 0.000011408 0.000003983 0.000007395 0.000012557 0.000005620 0.000010646 0.000008599 -0.000075382 -0.000013559 -0.000059355 175.01296099999996 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.1,6.1,8.1,11.4/rA:18P4OOOO1O1O1C3C3CCHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000151131 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H7O6P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.01296099999996 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.1,6.1,8.1,11.4/rA:18P4OOOO1O1O1C3C3CCHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6251.inp" -scrdir="/scratch/" chk=000151131-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000228 0.000058 0.168385 0.040291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.320564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.5768444595 132 304 132 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.01296099999996 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.1,6.1,8.1,11.4/rA:18P4OOOO1O1O1C3C3CCHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.818592 0.000000 1.745647 2.743386 0.000000 1.694109 2.776165 2.588699 0.000000 1.572421 2.835641 2.848750 2.826991 0.000000 3.079341 2.337767 4.317988 2.681380 4.035328 0.000000 3.084884 3.298533 2.351323 4.591054 3.386816 5.555642 0.000000 2.818313 1.402636 3.909985 3.089493 3.786273 1.258962 4.687374 0.000000 2.799445 3.370846 1.440494 3.988033 3.474838 5.383146 1.236738 4.703058 0.000000 4.130060 2.395318 5.020259 4.577361 4.961460 2.467694 5.287774 1.504332 5.519341 0.000000 4.065345 4.697389 2.387811 4.902914 4.810277 6.532408 2.480809 5.935231 1.507285 6.727997 0.000000 4.409588 2.621532 4.921539 4.945869 5.396604 3.201037 5.022679 2.148992 5.235344 1.103082 6.305239 0.000000 4.951165 3.337834 5.907413 5.105803 5.795660 2.623099 6.361070 2.142854 6.521736 1.099093 7.682036 1.808158 0.000000 4.378752 2.686572 5.384335 5.111775 4.886322 3.147811 5.252768 2.142497 5.715223 1.103969 7.034271 1.774772 1.804533 0.000000 4.320935 4.761914 2.604902 4.871996 5.352807 6.379920 3.197600 5.839545 2.152304 6.593187 1.102979 6.080200 7.464350 7.053940 0.000000 4.917660 5.371323 3.344456 5.915588 5.510313 7.372947 2.658767 6.650294 2.143402 7.278225 1.099362 6.766175 8.274623 7.488153 1.806868 0.000000 4.286912 5.281538 2.656811 4.950016 4.881362 6.947059 3.163716 6.505656 2.146798 7.461054 1.103629 7.145276 8.389182 7.776394 1.775922 1.804103 0.000000 2.263303 2.730686 3.383465 1.014318 3.328761 1.826911 5.203452 2.559085 4.723312 4.033523 5.708512 4.539572 4.390006 4.641720 5.597259 6.690591 5.862155 0.000000 C4H7O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.01296099999996 AuxInfo=1/0/N:10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.3,4.3,5.1,6.1,8.1,11.4/rA:18P4OOOO1O1O1C3C3CCHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s8;s9;s10;s10;s10;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;;; 1.4717057 0.5968698 0.5250499 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= 18017 LenC2= 3297 LenP2D= 10840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.68D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -947.881537628072 -947.953940057914 -0.072402429842 -947.673691382796 0.280248675117 -947.470235948021 0.203455434775 -948.449818823021 -0.979582875000 -948.428898197698 0.020920625323 -948.450949185379 -0.022050987680 -948.457144986788 -0.006195801409 -948.457211654695 -0.000066667907 -948.457284404044 -0.000072749349 -948.457294237914 -0.000009833871 -948.457296550094 -0.000002312180 -948.457332163258 -0.000035613164 -948.457332304948 -0.000000141690 -948.457332255472 0.000000049477 -948.457332332606 -0.000000077135 -948.457332336791 -0.000000004185 -948.457332336951 -0.000000000160 -948.457332337008 -0.000000000057 -948.457332337016 -0.000000000008 -948.457332337 20 9.447936257943e+02 -3.762691436314e+03 1.106863633723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 2818572288 MDV= 2779968336 LenX= 2779968336 LenY= 2779950471 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712843. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.01D-15 1.75D-09 XBig12= 1.28D+02 4.42D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.01D-15 1.75D-09 XBig12= 9.93D+01 2.86D+00. 54 vectors produced by pass 2 Test12= 7.01D-15 1.75D-09 XBig12= 4.82D-01 1.20D-01. 54 vectors produced by pass 3 Test12= 7.01D-15 1.75D-09 XBig12= 1.34D-04 1.15D-03. 41 vectors produced by pass 4 Test12= 7.01D-15 1.75D-09 XBig12= 4.68D-08 2.76D-05. 8 vectors produced by pass 5 Test12= 7.01D-15 1.75D-09 XBig12= 3.80D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 7.01D-15 1.75D-09 XBig12= 5.97D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.829 0.878 83.130 1.428 3.751 74.163 158.411 11.886 157.390 13.516 19.303 167.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.200S Sat Sep 2 18:21:38 2017 -76.55700 -18.84615 -18.84032 -18.81465 -18.81282 -18.79968 -18.78426 -10.08349 -10.06953 -9.93798 -9.93203 -6.52481 -4.74172 -4.74093 -4.74049 -1.05368 -1.03601 -0.99084 -0.96448 -0.95582 -0.91821 -0.72544 -0.71634 -0.63786 -0.57788 -0.53044 -0.47945 -0.46271 -0.45568 -0.44957 -0.44585 -0.43769 -0.42290 -0.39670 -0.39429 -0.38755 -0.37611 -0.36316 -0.36012 -0.33699 -0.31839 -0.31140 -0.30788 -0.28016 -0.27903 -0.27229 -0.26150 -0.10091 -0.09403 -0.08293 -0.02671 -0.01508 0.05992 0.06987 0.08393 0.10866 0.11433 0.11577 0.12521 0.13729 0.14378 0.14892 0.15005 0.15636 0.22275 0.22775 0.23094 0.24251 0.24624 0.24816 0.27469 0.28994 0.29312 0.34391 0.34650 0.36135 0.38886 0.43139 0.43995 0.46873 0.48846 0.50026 0.55702 0.57844 0.59761 0.60220 0.60882 0.62440 0.64563 0.65896 0.67225 0.71348 0.74128 0.74988 0.79773 0.81304 0.82876 0.84322 0.85674 0.87937 0.90061 0.91681 0.98470 0.99599 1.02956 1.03419 1.04083 1.07099 1.07742 1.16345 1.20298 1.40098 1.43149 1.54187 1.56616 1.60204 1.74385 4.57804 4.62993 4.66510 6.13863 22.30095 22.31882 22.57734 22.58307 41.38336 41.40752 41.44165 41.46326 41.47979 41.51919 166.48527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O C C C C H H H H H H H 1.383269 -0.456692 -0.495182 -0.656882 -0.520786 -0.285265 -0.182502 0.334513 0.320172 -0.714279 -0.718289 0.262118 0.254994 0.268649 0.260716 0.251997 0.264441 0.429007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O O O C C C C 1.383269 -0.456692 -0.495182 -0.227876 -0.520786 -0.285265 -0.182502 0.334513 0.320172 0.071483 0.058865 0.00000 -1.32739657e-01 1.38453661e+00 -1.18628633e+00 1.08828764e+02 8.78279071e-01 8.31295776e+01 1.42841571e+00 3.75142493e+00 7.41626950e+01 -5.8958 -0.0004 0.0004 0.0008 6.5955 7.8113 14.9088 47.9943 50.2701 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 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 9.5361 47.9797 50.2668 67.7897 92.8698 99.8012 108.3217 177.6371 211.5669 222.7810 270.8978 274.7820 312.4560 388.8670 402.8884 531.0394 545.5312 550.4101 586.1719 627.0469 648.5365 653.8301 756.2952 832.5809 851.2521 973.8483 987.6466 1043.3858 1046.4691 1081.9329 1145.7521 1175.6301 1196.3124 1384.3864 1386.2477 1445.1094 1445.7616 1447.5567 1449.6696 1613.7022 1698.4729 3012.6643 3013.0952 3101.8476 3103.2849 3147.4812 3149.5730 3196.0403 8.0280 3.1324 4.2970 1.2919 1.5969 1.8851 7.4655 5.7652 7.7827 8.3867 5.7295 6.5357 9.8692 6.5548 5.3985 3.9598 2.7181 3.1377 5.8719 4.6788 1.6325 5.8393 10.4260 9.2226 6.6329 2.2281 1.8579 1.6451 1.6542 7.1972 2.7529 1.4018 3.2160 1.2225 1.2261 1.0574 1.0587 1.0459 1.0532 7.8238 10.6815 1.0364 1.0361 1.0968 1.0971 1.1019 1.1020 1.0670 0.0004 0.0042 0.0064 0.0035 0.0081 0.0111 0.0516 0.1072 0.2052 0.2452 0.2477 0.2908 0.5677 0.5840 0.5163 0.6579 0.4766 0.5601 1.1887 1.0839 0.4045 1.4708 3.5136 3.7667 2.8318 1.2450 1.0678 1.0552 1.0673 4.9638 2.1292 1.1415 2.7117 1.3805 1.3882 1.3011 1.3039 1.2912 1.3041 12.0037 18.1551 5.5424 5.5422 6.2176 6.2253 6.4319 6.4407 6.4215 1.9658 5.2450 1.8852 0.1526 0.0232 0.0698 1.2336 2.3597 9.3297 0.9782 14.3326 6.4669 9.5276 37.3374 103.7547 19.5531 4.6634 25.7030 24.2358 73.8673 77.7298 114.9623 103.7388 519.8293 120.8984 49.5325 38.5027 9.1026 9.8120 150.2762 323.1903 173.1012 309.8224 56.1779 48.1071 28.7075 25.6011 20.8191 29.1803 169.4618 182.0437 0.0569 0.1179 1.9288 2.7562 7.5651 4.3196 313.6796 15 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 0.01 -0.06 0.10 -0.06 -0.08 0.22 -0.07 0.02 0.00 -0.10 -0.07 0.18 0.17 -0.06 0.07 0.12 0.17 -0.45 0.01 0.01 -0.03 0.05 0.04 -0.09 -0.05 0.03 -0.05 0.03 0.01 0.05 -0.12 0.07 -0.13 0.15 0.11 0.34 0.11 0.11 -0.19 -0.21 -0.22 0.09 -0.19 0.06 -0.10 -0.12 0.09 -0.17 -0.09 0.08 -0.16 -0.04 0.26 -0.07 -0.01 0.01 0.02 -0.01 0.01 -0.01 -0.03 0.04 0.00 0.01 -0.01 0.03 -0.01 0.02 0.03 -0.01 -0.03 0.03 0.15 -0.19 0.15 0.00 0.00 -0.03 0.02 -0.03 0.03 0.01 0.02 -0.14 -0.11 0.15 -0.12 -0.05 -0.05 -0.34 -0.03 -0.04 -0.02 0.15 0.19 -0.18 -0.25 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