Gaussian 09 GINC-KIMIK2108 CBGUSER 000151153 EM64L-G09RevD.01 30-Aug-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 179.00166099999996 0 1 AuxInfo=1/0/N:10,11,9,6,7,8,2,3,4,5,1/E:(8,9)/CRV:1.3,2.3,4.1,6.1,10.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:;s1;s1;s1;;;;s1s2;s6s9;s7s8s10;s9;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2614.inp" -scrdir="/scratch/" chk=000151153.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 000151153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 16 16 16 16 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 3 4 6 7 7 8 9 9 10 3 4 5 9 9 13 14 15 10 11 16 11 10 12 11 1.6164 1.6172 1.4998 1.7824 1.4185 0.9727 0.9809 0.9808 1.2223 1.339 0.981 1.214 1.5074 1.094 1.5001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 1 11 1 1 1 2 2 10 6 6 9 7 7 8 1 1 1 1 1 1 2 3 4 7 9 9 9 9 9 9 10 10 10 11 11 11 4 5 9 5 9 9 13 14 15 16 2 10 12 10 12 12 9 11 11 8 10 10 102.8236 115.0345 104.0387 114.951 103.5698 114.867 107.9251 118.9477 118.9251 112.2834 104.1625 115.328 110.6976 108.0766 109.3882 108.9577 125.7483 117.095 117.1559 128.056 109.7429 122.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 13 13 13 16 16 1 1 2 2 12 12 6 6 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 9 9 9 9 9 9 10 10 10 10 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 11 11 10 10 10 10 10 10 11 11 11 11 14 14 14 15 15 15 2 10 12 2 10 12 2 10 12 1 10 12 8 10 6 11 6 11 6 11 7 8 7 8 74.5052 -51.2134 -177.7392 -74.4864 51.2862 177.402 68.368 -173.3716 -49.1053 175.5679 -66.1716 58.0946 -58.2629 59.9976 -175.7361 57.1168 -66.0092 175.4914 -1.1891 -178.517 6.7004 -173.6554 122.7552 -57.6006 -118.4713 61.1729 0.0004 -177.5147 -179.6753 2.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16535 LenC2= 2977 LenP2D= 10246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.17D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00196 0.00346 0.00453 0.01031 0.01580 0.02482 0.03179 0.05308 0.05498 0.05896 0.06779 0.08011 0.08677 0.09450 0.10952 0.13625 0.14652 0.16046 0.17117 0.18654 0.19548 0.21238 0.23394 0.24757 0.25110 0.26255 0.27014 0.31581 0.34234 0.34619 0.36113 0.44011 0.45513 0.51094 0.51216 0.51483 0.53356 0.54971 0.68903 0.95432 0.97908 RFO step: Lambda=-3.72898299D-08. 1 2 0.00048373 0.00000033 0.00000035 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.27990 3.26159 3.00525 3.66345 2.69758 1.88404 1.87520 1.87074 2.36778 2.60455 1.88261 2.36304 2.89200 2.07853 2.89518 1.78019 1.99389 1.84287 2.06404 1.69583 2.04432 1.90334 1.98291 2.05004 1.92139 1.89437 1.90786 1.83133 1.96399 1.91556 1.94535 2.10154 2.16044 2.01917 2.18242 1.95719 2.14271 2.47972 0.23180 -2.03982 -1.22837 0.97446 -3.10764 1.66900 -2.46612 -0.37791 -2.78806 -0.63999 1.44821 -0.57299 1.57507 -2.61990 1.49888 -0.61496 -2.79203 -0.01610 -3.11399 -1.72163 1.48597 0.38449 -2.69110 2.54511 -0.53048 0.44600 -2.65304 -2.76409 0.42006 0.00004 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 0.00002 0.00014 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00006 -0.00022 0.00035 0.00021 -0.00002 -0.00020 0.00001 -0.00039 0.00019 0.00003 -0.00004 -0.00002 0.00002 0.00004 -0.00003 0.00002 -0.00004 0.00004 0.00002 -0.00002 -0.00002 0.00004 0.00122 0.00114 0.00128 0.00186 0.00166 0.00151 0.00054 0.00056 0.00058 0.00055 0.00056 0.00059 0.00069 0.00070 0.00073 -0.00062 -0.00060 -0.00064 0.00005 0.00001 0.00038 0.00025 0.00035 0.00022 0.00035 0.00022 -0.00067 -0.00070 -0.00054 -0.00057 0.00012 -0.00017 0.00005 0.00006 -0.00008 -0.00002 0.00005 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00010 0.00001 -0.00003 0.00001 -0.00009 0.00005 0.00006 0.00005 -0.00004 0.00003 -0.00019 -0.00001 -0.00007 0.00003 -0.00006 -0.00008 0.00006 -0.00001 0.00005 0.00009 0.00005 -0.00014 0.00000 -0.00001 0.00001 -0.00010 -0.00011 -0.00003 -0.00004 -0.00012 -0.00011 -0.00026 -0.00020 -0.00022 -0.00023 -0.00017 -0.00019 -0.00015 -0.00009 -0.00011 -0.00010 -0.00009 -0.00019 0.00002 -0.00005 -0.00014 -0.00021 -0.00010 -0.00017 -0.00003 -0.00010 -0.00019 -0.00026 -0.00012 -0.00019 0.00020 -0.00026 0.00007 0.00020 -0.00008 -0.00001 0.00008 -0.00003 0.00001 0.00007 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00005 -0.00032 0.00040 0.00027 0.00003 -0.00024 0.00004 -0.00058 0.00019 -0.00004 0.00000 -0.00008 -0.00007 0.00010 -0.00004 0.00007 0.00005 0.00009 -0.00013 -0.00002 -0.00003 0.00005 0.00113 0.00103 0.00125 0.00182 0.00154 0.00140 0.00028 0.00035 0.00036 0.00032 0.00039 0.00040 0.00054 0.00061 0.00062 -0.00072 -0.00069 -0.00082 0.00007 -0.00004 0.00023 0.00004 0.00024 0.00005 0.00032 0.00012 -0.00086 -0.00097 -0.00066 -0.00077 3.28009 3.26134 3.00532 3.66365 2.69749 1.88404 1.87528 1.87071 2.36779 2.60462 1.88261 2.36302 2.89196 2.07853 2.89515 1.78014 1.99357 1.84327 2.06431 1.69586 2.04408 1.90338 1.98233 2.05023 1.92135 1.89437 1.90779 1.83126 1.96409 1.91552 1.94542 2.10159 2.16053 2.01904 2.18241 1.95716 2.14276 2.48085 0.23282 -2.03858 -1.22655 0.97600 -3.10624 1.66928 -2.46577 -0.37755 -2.78774 -0.63960 1.44862 -0.57245 1.57569 -2.61928 1.49816 -0.61565 -2.79285 -0.01603 -3.11402 -1.72140 1.48601 0.38473 -2.69105 2.54543 -0.53035 0.44513 -2.65401 -2.76475 0.41929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.001634 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.310767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 3 4 6 7 7 8 9 9 10 3 4 5 9 9 13 14 15 10 11 16 11 10 12 11 1.7356 1.726 1.5903 1.9386 1.4275 0.997 0.9923 0.99 1.253 1.3783 0.9962 1.2505 1.5304 1.0999 1.5321 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 3 4 4 5 9 1 1 11 1 1 1 2 2 10 6 6 9 7 7 8 1 1 1 1 1 1 2 3 4 7 9 9 9 9 9 9 10 10 10 11 11 11 4 5 9 5 9 9 13 14 15 16 2 10 12 10 12 12 9 11 11 8 10 10 101.9972 114.2414 105.5888 118.2608 97.164 117.1308 109.0535 113.6124 117.4586 110.0874 108.5396 109.3124 104.9272 112.5286 109.7537 111.4603 120.4095 123.7842 115.6896 125.0435 112.1387 122.7685 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 4 5 9 3 5 9 3 3 3 4 4 4 5 5 5 13 13 13 16 16 1 1 2 2 12 12 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 9 9 9 9 9 9 10 10 10 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 11 11 10 10 10 10 10 10 11 11 11 14 14 14 15 15 15 2 10 12 2 10 12 2 10 12 1 10 12 8 10 6 11 6 11 6 11 7 8 7 142.0775 13.281 -116.8733 -70.3806 55.8325 -178.0547 95.6266 -141.2984 -21.6528 -159.744 -36.669 82.9766 -32.8299 90.2451 -150.1094 85.8795 -35.2349 -159.9715 -0.9223 -178.4182 -98.6419 85.1397 22.0296 -154.1888 145.8242 -30.3942 25.5537 -152.0082 -158.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:10,11,9,6,7,8,2,3,4,5,1/E:(8,9)/CRV:1.3,2.3,4.1,6.1,10.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:;s1;s1;s1;;;;s1s2;s6s9;s7s8s10;s9;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.535088 0.000000 1.616362 3.019780 0.000000 1.617229 3.869086 2.527534 0.000000 1.499843 3.064853 2.629429 2.628954 0.000000 3.051121 3.366676 4.570872 3.147061 3.293832 0.000000 5.099849 4.145766 6.358740 5.371008 5.457170 2.515064 0.000000 4.616009 2.824749 5.377568 5.270540 5.295552 3.432277 2.295808 0.000000 1.782447 1.418539 2.680954 2.673059 2.770386 2.432911 3.706690 2.851877 0.000000 2.783529 2.368819 4.063058 3.236494 3.347420 1.222330 2.323874 2.379499 1.507353 0.000000 4.169071 2.932502 5.246417 4.647502 4.722583 2.326963 1.339021 1.213965 2.566426 1.500115 0.000000 2.398372 2.058953 2.822178 2.883260 3.676306 3.110202 4.033092 2.857795 1.093953 2.130786 2.830129 0.000000 2.597383 0.972652 3.301842 4.057033 2.607786 3.312605 4.276577 3.351708 1.951308 2.570664 3.250476 2.855889 0.000000 2.260469 3.912536 0.980939 2.916015 2.924420 5.302740 7.246199 6.349255 3.614072 4.929334 6.177880 3.779577 4.068090 0.000000 2.260949 4.712974 2.915734 0.980837 2.923678 3.891987 6.231463 6.242313 3.606995 4.144348 5.583080 3.833473 4.806983 2.983217 0.000000 5.986053 4.763909 7.162789 6.296556 6.359784 3.495670 0.981011 2.459881 4.483638 3.209125 1.936894 4.708192 4.934788 8.078210 7.175993 0.000000 1.9808487 0.6105336 0.5387874 -18.80421 -18.79581 -18.74362 -10.06327 -10.03310 -10.00036 -6.49420 -4.71061 -4.71026 -4.70753 -1.07507 -1.03695 -1.02161 -1.00223 -0.98796 -0.97225 -0.92214 -0.73328 -0.68075 -0.62699 -0.56702 -0.55106 -0.52332 -0.48147 -0.47281 -0.44383 -0.44004 -0.42074 -0.41246 -0.37798 -0.36506 -0.36256 -0.35671 -0.32968 -0.31607 -0.31189 -0.30139 -0.28612 -0.28062 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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 O 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 0.74220 1.22739 0.95247 1.02814 1.05373 0.09996 1.83390 1.82942 1.83357 0.16412 0.16606 0.16452 0.61573 0.55429 0.60173 0.38059 0.29095 0.16882 1.13233 0.85943 0.95068 0.90500 1.35021 1.11211 0.99149 0.52520 0.36856 0.17607 1.13216 0.85967 0.92237 0.94099 1.02005 1.20114 1.29130 0.27862 0.48271 0.54108 1.13217 0.85966 0.92179 0.94275 1.14411 1.15901 1.20856 0.42384 0.39593 0.49048 1.13255 0.85915 0.95461 0.99218 1.18822 1.16499 1.03557 0.48368 0.45569 0.34017 1.13256 0.85906 0.98739 0.84944 1.38020 1.08215 0.90255 0.41322 0.18315 0.29699 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AuxInfo=1/0/N:10,11,9,6,7,8,2,3,4,5,1/E:(8,9)/CRV:1.3,2.3,4.1,6.1,10.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:;s1;s1;s1;;;;s1s2;s6s9;s7s8s10;s9;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.748781 0.000000 1.735646 3.639200 0.000000 1.725960 3.989161 2.690126 0.000000 1.590307 3.214947 2.794303 2.847327 0.000000 3.602939 2.759916 5.102612 3.726866 4.072186 0.000000 4.503181 4.872162 5.662336 3.484286 5.494464 2.805005 0.000000 3.907146 4.200428 4.415639 3.227635 5.347835 3.544921 2.332925 0.000000 1.938615 1.427496 2.929013 2.751675 3.016478 2.419342 3.765065 2.934196 0.000000 2.839480 2.460456 4.138154 2.850681 3.762332 1.252974 2.416269 2.446369 1.530379 0.000000 3.586955 3.799735 4.570586 2.887067 4.797837 2.460092 1.378270 1.250467 2.592694 1.532064 0.000000 2.463040 2.075785 2.801597 3.091430 3.798242 3.261203 4.040411 2.535948 1.099913 2.187133 2.694432 0.000000 3.103438 0.996993 4.311821 4.236978 3.200119 2.316968 4.838973 4.645587 1.990214 2.486480 3.990240 2.882212 0.000000 2.318809 3.987612 0.992312 3.508299 2.850474 5.753129 6.572162 5.377102 3.590620 4.901578 5.489257 3.541917 4.629516 0.000000 2.352585 4.879511 3.019995 0.989952 3.157268 4.595723 4.126715 4.011555 3.704792 3.804638 3.730124 4.010536 5.096049 3.720421 0.000000 5.186499 5.704258 6.158184 3.981036 6.286857 3.779386 0.996234 2.440090 4.518486 3.289930 1.958390 4.610405 5.757982 7.111155 4.505378 0.000000 1.3875508 0.7014392 0.6084042 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 16535 LenC2= 3008 LenP2D= 10258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.58D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -983.735096977081 -983.869836789657 -0.134739812576 -984.013557723530 -0.143720933873 -982.323715759565 1.689841963966 -984.063363717921 -1.739647958356 -984.171779738422 -0.108416020501 -984.196363837423 -0.024584099001 -984.223290965742 -0.026927128319 -984.252700857918 -0.029409892176 -984.252875187330 -0.000174329412 -984.252979731652 -0.000104544321 -984.252994587040 -0.000014855388 -984.252995910727 -0.000001323687 -984.253015351279 -0.000019440552 -984.253015370521 -0.000000019243 -984.253015423855 -0.000000053334 -984.253015491419 -0.000000067564 -984.253015496568 -0.000000005149 -984.253015496768 -0.000000000200 -984.253015496825 -0.000000000057 -984.253015496820 0.000000000005 -984.253015496829 -0.000000000009 -984.253015497 22 9.821189573408e+02 -3.911974094118e+03 1.152764575322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 2818572288 MDV= 2784417867 LenX= 2784417867 LenY= 2784401042 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45405401e-01 1.87500086e-01 -7.38756804e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 8 8 8 8 8 6 6 6 1 1 1 1 1 -0.015098880 0.007041755 -0.030145019 -0.008625582 -0.035426940 0.002674874 0.031747371 -0.048474158 -0.021104476 0.003048326 0.041752038 -0.045292182 0.015232492 0.024970690 0.094660445 0.019926054 0.044758540 0.011408154 -0.020373831 0.024154515 0.004595327 -0.023233307 -0.053362572 -0.016147264 -0.021435469 -0.007695811 -0.017167920 -0.000782257 0.001709224 -0.011399190 0.023829229 0.006272875 0.007275839 0.000548558 -0.006332166 -0.002733646 0.003060496 0.002180612 0.022747967 0.003776359 -0.004352927 0.002490255 -0.000106288 0.006954310 -0.001276714 -0.011513271 -0.004149982 -0.000586449 0.094660445 0.024820316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.312113945853 -984.312133515046 -0.000019569193 -984.312131524267 0.000001990779 -984.312133866575 -0.000002342308 -984.312133874687 -0.000000008112 -984.312133894784 -0.000000020097 -984.312133897197 -0.000000002414 -984.312133897309 -0.000000000111 -984.312133897320 -0.000000000011 -984.312133897314 0.000000000006 -984.312133897 10 9.806748613076e+02 -3.872788013867e+03 1.134067623618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 2818572288 MDV= 2784417867 LenX= 2784417867 LenY= 2784401042 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -76.520671 -18.845577 -18.821929 -18.820862 -18.816390 -18.809030 -18.806024 -18.771255 -10.075889 -10.048480 -10.013795 -6.491705 -4.708828 -4.708374 -4.705846 -1.057365 -1.020167 -0.995599 -0.980271 -0.976194 -0.957664 -0.902205 -0.730776 -0.661572 -0.610868 -0.566509 -0.523044 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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 O 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 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 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 O 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 0.74232 1.22721 0.95496 1.02657 1.06007 0.27159 1.83089 1.82893 1.82851 0.16498 0.16604 0.16580 0.57368 0.54243 0.54304 0.28461 0.30705 0.22450 1.13235 0.85946 0.94834 0.90925 1.31596 1.16588 0.95957 0.50695 0.40519 0.19130 1.13240 0.85948 0.94074 0.95381 1.05741 1.20369 1.16635 0.32869 0.50334 0.51089 1.13235 0.85954 0.93446 0.95124 1.14012 1.14276 1.15806 0.50448 0.42209 0.44933 1.13276 0.85900 0.97101 1.00058 1.09942 1.12751 1.07426 0.43794 0.45513 0.42631 1.13261 0.85904 0.98721 0.86314 1.21273 1.02849 1.10362 0.38474 0.32750 0.23712 1.13237 0.85934 0.95879 0.88464 1.13051 1.14145 1.17227 0.35287 0.35897 0.37950 1.13258 0.85909 0.98204 0.85625 1.15327 1.11197 1.09717 0.40584 0.32596 0.27986 1.17435 0.81407 0.72433 0.73693 0.85572 0.91119 0.82372 0.09947 0.21950 0.10788 1.17463 0.81385 0.79740 0.36681 0.83452 0.76020 0.86356 0.08086 0.11665 0.05859 1.17464 0.81394 0.81172 0.23736 0.78730 0.78517 0.86809 0.12072 0.08903 0.13622 0.49987 0.14329 0.46893 0.14721 0.46734 0.13332 0.46508 0.12736 0.46936 0.13637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O C C C H H H H H 1.256808 -0.394234 -0.656794 -0.694427 -0.583910 -0.136185 -0.370715 -0.204019 -0.467149 0.132930 0.175822 0.356848 0.383855 0.399336 0.407566 0.394267 0.00000 -8.53137752e-02 2.91030277e-01 -1.13256146e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2168 0.7397 -2.8787 2.9801 -62.5551 -71.9652 -72.7179 -4.7753 -2.6840 -9.7245 6.5243 -2.8858 -3.6385 -4.7753 -2.6840 -9.7245 -66.2366 14.5068 4.4881 -17.1865 -8.0116 -45.6550 -19.6201 16.8755 -20.3414 5.8258 -1179.0164 -373.7166 -530.5921 -79.3859 -43.1708 67.6737 25.8532 4.9392 -12.5244 -276.0279 -329.2186 -153.3369 -44.5053 -18.6373 20.2021 0 -984.3121339 7.439E-9 2.797E-5 4.850652,-2.1455079,-2.7051441,-3.5502937,-1.9954887,-7.229931 C01 [X(C3H5O7P1)] -0.0853138 0.2910303 -1.1325615 @ -0.000092477 0.000068137 -0.000049973 -0.000002424 -0.000003660 -0.000014749 0.000004533 -0.000038327 -0.000057293 0.000049938 -0.000036361 0.000043070 0.000034153 -0.000002412 0.000021401 -0.000003175 0.000015585 0.000020418 -0.000006244 0.000021466 0.000002202 0.000004075 0.000011830 0.000005593 -0.000047045 0.000006835 0.000031476 0.000003078 -0.000008958 -0.000025912 0.000024975 -0.000036540 -0.000008425 0.000010396 -0.000002897 -0.000002560 -0.000001339 0.000004319 0.000000543 0.000022934 0.000010463 0.000035029 -0.000004664 -0.000008510 0.000003572 0.000003287 -0.000000971 -0.000004393 179.00166099999996 AuxInfo=1/0/N:10,11,9,6,7,8,2,3,4,5,1/E:(8,9)/CRV:1.3,2.3,4.1,6.1,10.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:;s1;s1;s1;;;;s1s2;s6s9;s7s8s10;s9;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000151153 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H5O7P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 179.00166099999996 0 1 AuxInfo=1/0/N:10,11,9,6,7,8,2,3,4,5,1/E:(8,9)/CRV:1.3,2.3,4.1,6.1,10.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:;s1;s1;s1;;;;s1s2;s6s9;s7s8s10;s9;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11730.inp" -scrdir="/scratch/" chk=000151153-Freq.chk nprocshared=12 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 000151153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 31 16 16 16 16 16 16 16 12 12 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 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| 0.000170 0.000046 0.012165 0.004679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.715390e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.7333723976 128 296 128 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:10,11,9,6,7,8,2,3,4,5,1/E:(8,9)/CRV:1.3,2.3,4.1,6.1,10.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:;s1;s1;s1;;;;s1s2;s6s9;s7s8s10;s9;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.748781 0.000000 1.735646 3.639200 0.000000 1.725960 3.989162 2.690127 0.000000 1.590307 3.214946 2.794303 2.847327 0.000000 3.602939 2.759916 5.102611 3.726866 4.072186 0.000000 4.503181 4.872163 5.662337 3.484286 5.494464 2.805006 0.000000 3.907146 4.200429 4.415640 3.227635 5.347835 3.544921 2.332925 0.000000 1.938615 1.427496 2.929013 2.751676 3.016477 2.419342 3.765065 2.934196 0.000000 2.839480 2.460456 4.138154 2.850681 3.762332 1.252974 2.416270 2.446369 1.530379 0.000000 3.586955 3.799736 4.570587 2.887067 4.797837 2.460092 1.378270 1.250467 2.592695 1.532065 0.000000 2.463040 2.075785 2.801597 3.091430 3.798241 3.261203 4.040411 2.535949 1.099912 2.187133 2.694432 0.000000 3.103438 0.996993 4.311821 4.236978 3.200119 2.316968 4.838973 4.645587 1.990214 2.486479 3.990241 2.882211 0.000000 2.318809 3.987612 0.992311 3.508299 2.850474 5.753128 6.572163 5.377102 3.590619 4.901578 5.489257 3.541916 4.629516 0.000000 2.352584 4.879511 3.019996 0.989952 3.157268 4.595722 4.126715 4.011555 3.704792 3.804637 3.730124 4.010536 5.096049 3.720421 0.000000 5.186498 5.704258 6.158185 3.981035 6.286857 3.779385 0.996233 2.440090 4.518485 3.289930 1.958389 4.610404 5.757981 7.111155 4.505377 0.000000 C3H5O7P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00166099999996 AuxInfo=1/0/N:10,11,9,6,7,8,2,3,4,5,1/E:(8,9)/CRV:1.3,2.3,4.1,6.1,10.1,11.4/rA:16P4OOOO1O1OO1CC3C3HHHHH/rB:;s1;s1;s1;;;;s1s2;s6s9;s7s8s10;s9;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;; 1.3875507 0.7014391 0.6084041 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= 16535 LenC2= 3008 LenP2D= 10258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.58D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -983.769064161508 -983.862685872465 -0.093621710957 -983.839062865018 0.023623007447 -982.424914372039 1.414148492979 -982.424874079354 0.000040292686 -980.699941417187 1.724932662166 -982.886697764824 -2.186756347637 -980.209297917169 2.677399847654 -984.139014132450 -3.929716215281 -984.200984538188 -0.061970405738 -984.292622825839 -0.091638287651 -984.309563561232 -0.016940735393 -984.311909557877 -0.002345996645 -984.312071368529 -0.000161810652 -984.312130645383 -0.000059276854 -984.312141582975 -0.000010937592 -984.312142476728 -0.000000893752 -984.312142732236 -0.000000255508 -984.312142764338 -0.000000032101 -984.312142781113 -0.000000016775 -984.312142783491 -0.000000002379 -984.312142783585 -0.000000000094 -984.312142783590 -0.000000000005 -984.312142783590 0.000000000000 -984.312142784 24 9.806748812114e+02 -3.872788140814e+03 1.134067744422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35228422. IVT= 70246 IEndB= 70246 NGot= 2818572288 MDV= 2784417147 LenX= 2784417147 LenY= 2784400322 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163188. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.46D-15 1.96D-09 XBig12= 1.77D+02 6.44D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.46D-15 1.96D-09 XBig12= 6.58D+01 1.65D+00. 48 vectors produced by pass 2 Test12= 7.46D-15 1.96D-09 XBig12= 2.82D-01 1.01D-01. 48 vectors produced by pass 3 Test12= 7.46D-15 1.96D-09 XBig12= 3.40D-04 2.78D-03. 43 vectors produced by pass 4 Test12= 7.46D-15 1.96D-09 XBig12= 8.35D-08 3.12D-05. 7 vectors produced by pass 5 Test12= 7.46D-15 1.96D-09 XBig12= 1.05D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 7.46D-15 1.96D-09 XBig12= 2.44D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 245 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.763 0.653 79.359 3.530 -6.618 69.142 162.927 -0.214 160.897 6.710 -42.941 162.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT379.100S Sat Sep 2 18:07:53 2017 -76.52067 -18.84558 -18.82193 -18.82085 -18.81639 -18.80903 -18.80602 -18.77125 -10.07589 -10.04848 -10.01380 -6.49170 -4.70882 -4.70837 -4.70584 -1.05737 -1.02017 -0.99560 -0.98027 -0.97619 -0.95766 -0.90220 -0.73078 -0.66157 -0.61087 -0.56651 -0.52304 -0.50303 -0.47524 -0.46507 -0.44852 -0.44038 -0.42023 -0.41126 -0.38061 -0.36983 -0.36555 -0.34800 -0.32933 -0.31934 -0.30883 -0.30638 -0.29664 -0.27621 -0.26662 -0.25631 -0.24806 -0.15544 -0.07241 -0.04347 -0.01616 -0.00932 0.01236 0.03600 0.04290 0.05431 0.07889 0.10902 0.12636 0.13266 0.17007 0.19128 0.20372 0.25723 0.26907 0.29371 0.33179 0.33348 0.33970 0.37186 0.38151 0.41990 0.42634 0.43678 0.45679 0.46962 0.48383 0.54933 0.56016 0.57215 0.59020 0.62112 0.62718 0.64085 0.65025 0.66866 0.71700 0.71907 0.74052 0.75111 0.75657 0.78360 0.80870 0.80921 0.81941 0.82683 0.83441 0.86611 0.89362 0.91169 0.93233 0.96578 1.00647 1.02644 1.07695 1.15322 1.33110 1.46884 1.55319 1.59751 1.62185 1.66754 1.69447 4.60476 4.62903 4.66677 6.14901 22.30257 22.48092 22.53076 41.35756 41.42246 41.42811 41.45172 41.47328 41.49111 41.50451 166.49633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O C C C H H H H H 1.256932 -0.394221 -0.656785 -0.694472 -0.583938 -0.136194 -0.370722 -0.204009 -0.467319 0.133006 0.175804 0.356901 0.383856 0.399334 0.407563 0.394265 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 O C C C 1.256932 -0.010365 -0.257451 -0.286910 -0.583938 -0.136194 0.023543 -0.204009 -0.110417 0.133006 0.175804 0.00000 -1.71275969e-01 -1.15941979e+00 3.53766276e-02 9.47626625e+01 6.53184878e-01 7.93586514e+01 3.52974260e+00 -6.61818265e+00 6.91423248e+01 -9.1002 -4.5730 0.0015 0.0018 0.0020 11.3853 32.4992 55.3704 70.3662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1305 55.3557 70.3592 103.3996 118.2753 151.1116 172.8197 219.8645 245.9302 280.9981 285.7319 317.2132 341.3959 359.3487 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