Gaussian 09 GINC-KIMIK2028 CBGUSER 000225612 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.06119999999999 0 1 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8085.inp" -scrdir="/scratch/" chk=000225612.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 000225612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 6 19 7 20 8 21 10 23 11 7 8 12 9 13 10 14 11 15 16 17 18 22 1.427 0.9928 1.4291 0.9872 1.4271 0.9968 1.4301 0.9861 1.2083 1.5549 1.5509 1.1151 1.5263 1.1218 1.5454 1.1151 1.517 1.1106 1.1106 1.101 1.1127 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 10 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 7 7 7 11 11 15 4 4 4 8 8 17 5 5 9 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 19 20 21 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 22 22 110.3691 111.0721 110.3548 110.1997 108.4417 111.8347 101.9748 111.6965 112.843 109.6797 108.1723 110.804 102.0744 112.1803 111.2504 111.8537 110.8753 109.287 102.5437 111.9047 109.4914 112.3681 111.9714 110.796 111.6621 109.521 108.1012 104.488 108.3796 110.5039 102.9948 112.6153 112.3342 109.586 121.3458 123.0121 115.6366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 7 7 15 15 16 16 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 8 12 6 9 13 6 10 14 8 17 18 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 11 15 16 11 15 16 11 15 16 4 17 18 4 17 18 4 17 18 5 22 5 22 5 22 -48.184 75.4187 -167.4623 -54.0211 69.3302 -171.4287 89.2852 -34.5269 -153.9268 -64.961 58.8787 175.8537 -7.9867 -130.5013 103.3517 -131.6722 105.8131 -20.3338 104.2105 -18.3041 -144.451 -85.9713 36.329 161.5984 35.777 158.0774 -76.6532 161.6526 -76.047 49.2224 54.6404 177.2325 -66.7407 175.6506 -61.7573 54.2694 -58.5306 64.0615 -179.9118 -9.08 -131.6449 104.0406 -132.283 105.1521 -19.1624 104.0505 -18.5144 -142.8289 165.6557 -15.175 42.3416 -138.4892 -70.9333 108.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3837 LenP2D= 13427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.76D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00270 0.00307 0.00364 0.00518 0.00919 0.01117 0.01597 0.01796 0.03821 0.04197 0.04233 0.04433 0.04661 0.04995 0.05299 0.05426 0.05569 0.05944 0.06048 0.07457 0.07659 0.08322 0.08805 0.11363 0.12788 0.13783 0.15190 0.16108 0.16206 0.16704 0.17008 0.17747 0.18250 0.18906 0.19336 0.20401 0.21044 0.22126 0.22460 0.23595 0.28508 0.29906 0.30490 0.31130 0.31574 0.32027 0.32262 0.32402 0.32498 0.32695 0.33378 0.33572 0.38189 0.39528 0.40101 0.42142 0.44910 0.47842 0.49649 0.50183 0.50371 0.91795 RFO step: Lambda=-8.98328096D-08. 1 2 3 0.00117964 0.00000106 0.00000000 0.00000092 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.78623 1.89321 2.77382 1.88524 2.78795 1.88549 2.79790 1.87135 2.37170 2.93512 2.91805 2.09086 2.91089 2.10214 2.91427 2.09805 2.87956 2.08718 2.09861 2.09240 2.08246 2.10800 1.82632 1.84404 1.85143 1.92068 1.88872 1.89660 1.84611 1.98134 1.90599 1.93945 1.88899 1.85698 1.92146 1.97857 1.88913 1.92812 1.84241 1.89444 1.90837 1.96754 1.92853 1.92012 1.95142 1.96324 1.87578 1.89778 1.87511 1.89772 1.90186 1.94976 1.83122 1.94385 1.92261 1.91136 2.16048 2.12329 1.99935 -1.54178 0.61699 2.70067 0.66555 2.79749 -1.39608 2.67981 0.56625 -1.52854 -1.45702 0.69817 2.76755 -0.80026 -2.85588 1.28189 -2.90711 1.32046 -0.82496 1.20144 -0.85417 -2.99959 -0.77749 1.28783 -2.83887 1.32491 -2.89296 -0.73647 -2.80180 -0.73649 1.42001 1.06480 -3.07711 -0.98885 3.13895 -1.00296 1.08529 -1.02048 1.12079 -3.07414 -0.79647 -2.95518 1.20360 -2.83106 1.29342 -0.83099 1.29098 -0.86773 -2.99214 2.39851 -0.75496 0.22038 -2.93310 -1.83062 1.29909 -0.00006 -0.00002 -0.00004 -0.00004 0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00005 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00005 0.00001 -0.00014 0.00002 -0.00005 -0.00003 -0.00004 -0.00001 -0.00001 -0.00008 0.00008 0.00000 -0.00005 0.00001 -0.00007 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00022 -0.00002 0.00004 0.00002 -0.00006 -0.00002 0.00011 0.00006 -0.00006 -0.00003 -0.00004 0.00007 0.00008 0.00002 -0.00008 -0.00005 -0.00013 -0.00006 -0.00003 0.00005 0.00003 0.00013 0.00012 -0.00003 0.00009 -0.00002 -0.00010 -0.00007 -0.00008 0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00008 0.00002 0.00005 -0.00095 -0.00092 -0.00091 -0.00003 0.00002 0.00005 -0.00015 -0.00010 -0.00020 0.00004 0.00002 0.00006 0.00034 0.00026 0.00037 0.00037 0.00030 0.00040 0.00041 0.00033 0.00044 0.00047 0.00034 0.00057 0.00042 0.00029 0.00052 0.00037 0.00023 0.00046 -0.00071 -0.00066 -0.00071 -0.00070 -0.00065 -0.00070 -0.00082 -0.00078 -0.00082 -0.00013 -0.00015 -0.00013 0.00004 0.00002 0.00004 -0.00013 -0.00015 -0.00013 0.00065 0.00055 0.00063 0.00052 0.00076 0.00066 -0.00016 -0.00004 -0.00006 -0.00006 0.00007 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00006 -0.00008 0.00004 -0.00009 -0.00002 0.00005 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00023 0.00000 0.00022 -0.00002 -0.00003 -0.00007 -0.00005 0.00024 0.00009 -0.00019 -0.00009 0.00009 -0.00019 0.00013 0.00013 -0.00009 0.00018 -0.00010 -0.00011 0.00004 -0.00008 0.00006 0.00010 0.00003 0.00025 -0.00008 -0.00009 -0.00022 -0.00012 -0.00003 0.00002 0.00019 -0.00005 -0.00003 -0.00007 0.00004 0.00003 -0.00031 -0.00008 -0.00037 0.00006 0.00022 0.00007 -0.00041 -0.00050 -0.00045 -0.00007 0.00007 0.00003 -0.00009 -0.00022 -0.00029 -0.00013 -0.00026 -0.00033 -0.00011 -0.00024 -0.00031 0.00065 0.00066 0.00071 0.00072 0.00073 0.00078 0.00086 0.00087 0.00092 -0.00016 -0.00018 -0.00027 -0.00014 -0.00016 -0.00025 0.00006 0.00004 -0.00005 0.00053 0.00052 0.00046 0.00035 0.00034 0.00028 0.00037 0.00036 0.00030 0.00218 0.00201 0.00214 0.00197 0.00249 0.00232 -0.00011 -0.00003 -0.00020 -0.00004 0.00002 -0.00007 -0.00005 -0.00001 -0.00004 -0.00010 0.00009 0.00006 -0.00013 0.00005 -0.00016 -0.00002 0.00006 0.00000 0.00007 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00026 0.00001 -0.00009 -0.00010 0.00007 0.00030 0.00003 -0.00022 -0.00013 0.00017 -0.00011 0.00015 0.00005 -0.00014 0.00005 -0.00017 -0.00014 0.00009 -0.00005 0.00019 0.00021 -0.00001 0.00034 -0.00010 -0.00018 -0.00028 -0.00020 0.00003 0.00006 0.00019 -0.00005 -0.00004 -0.00015 0.00006 0.00008 -0.00125 -0.00100 -0.00128 0.00004 0.00024 0.00011 -0.00056 -0.00061 -0.00066 -0.00003 0.00009 0.00009 0.00025 0.00004 0.00008 0.00024 0.00003 0.00007 0.00030 0.00009 0.00013 0.00112 0.00100 0.00128 0.00114 0.00101 0.00130 0.00122 0.00110 0.00139 -0.00087 -0.00085 -0.00098 -0.00084 -0.00081 -0.00095 -0.00077 -0.00074 -0.00087 0.00040 0.00037 0.00033 0.00039 0.00036 0.00032 0.00024 0.00021 0.00017 0.00283 0.00256 0.00276 0.00249 0.00325 0.00298 2.78612 1.89318 2.77362 1.88520 2.78796 1.88542 2.79786 1.87134 2.37166 2.93502 2.91814 2.09092 2.91076 2.10219 2.91410 2.09803 2.87962 2.08718 2.09868 2.09244 2.08248 2.10799 1.82631 1.84402 1.85169 1.92069 1.88864 1.89650 1.84618 1.98164 1.90602 1.93923 1.88886 1.85715 1.92135 1.97872 1.88918 1.92798 1.84245 1.89428 1.90823 1.96763 1.92848 1.92031 1.95163 1.96323 1.87612 1.89769 1.87493 1.89744 1.90166 1.94979 1.83127 1.94404 1.92257 1.91132 2.16033 2.12335 1.99944 -1.54304 0.61599 2.69939 0.66559 2.79773 -1.39597 2.67925 0.56564 -1.52919 -1.45705 0.69826 2.76764 -0.80001 -2.85584 1.28197 -2.90686 1.32050 -0.82488 1.20174 -0.85408 -2.99946 -0.77637 1.28882 -2.83758 1.32605 -2.89195 -0.73517 -2.80058 -0.73539 1.42139 1.06393 -3.07796 -0.98983 3.13811 -1.00377 1.08435 -1.02125 1.12005 -3.07501 -0.79608 -2.95481 1.20393 -2.83067 1.29378 -0.83067 1.29122 -0.86752 -2.99197 2.40134 -0.75240 0.22314 -2.93061 -1.82737 1.30207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000020 0.006911 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.778651e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 6 19 7 20 8 21 10 23 11 7 8 12 9 13 10 14 11 15 16 17 18 22 1.4744 1.0018 1.4678 0.9976 1.4753 0.9978 1.4806 0.9903 1.255 1.5532 1.5442 1.1064 1.5404 1.1124 1.5422 1.1102 1.5238 1.1045 1.1105 1.1073 1.102 1.1155 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 7 8 10 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 7 7 7 11 11 15 4 4 4 8 8 17 5 5 9 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 19 20 21 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 22 22 104.6405 105.6559 106.0791 110.0469 108.2159 108.6671 105.7745 113.5226 109.2053 111.1224 108.2314 106.3971 110.0916 113.3635 108.2391 110.4731 105.5621 108.5435 109.3414 112.7317 110.4966 110.0147 111.8081 112.4854 107.4742 108.735 107.4358 108.7316 108.9687 111.7131 104.921 111.3744 110.1576 109.5127 123.7863 121.6558 114.5543 -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|-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 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 19 19 19 20 20 20 21 21 21 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 7 7 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 8 12 6 9 13 6 10 14 8 17 18 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 11 15 16 11 15 16 11 15 16 4 17 18 4 17 18 4 17 18 5 22 5 22 5 -88.3377 35.3509 154.7371 38.1332 160.2842 -79.9896 153.5417 32.4437 -87.5786 -83.4813 40.0021 158.5689 -45.8517 -163.6299 73.4467 -166.5649 75.6569 -47.2665 68.8376 -48.9406 -171.864 -44.5467 73.7869 -162.6551 75.9119 -165.7544 -42.1965 -160.5313 -42.1976 81.3603 61.0086 -176.3054 -56.6571 179.8485 -57.4655 62.1828 -58.4695 64.2165 -176.1352 -45.6346 -169.3193 68.9611 -162.2077 74.1075 -47.6121 73.9676 -49.7172 -171.4368 137.4246 -43.2561 12.6266 -168.0541 -104.8867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.459284 0.000000 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85952 0.94023 0.90780 1.32404 1.05043 1.09067 0.52024 0.31699 0.30340 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-0.3306 1.3726 3.1184 -83.7178 -67.5822 -64.5339 -13.9413 0.5739 2.0530 -11.7732 4.3624 7.4107 -13.9413 0.5739 2.0530 -59.7173 -18.3978 5.9915 -13.9886 -18.9289 2.9489 -2.3931 -1.1983 0.6395 -9.2363 -2864.6413 -400.5614 -227.7855 -381.7673 0.6131 -121.4135 25.1312 33.4735 7.5852 -478.7262 -400.5038 -120.1782 -17.6908 18.1004 -23.9705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702310 0.000000 2.637910 4.233427 0.000000 4.240257 6.231788 2.718682 0.000000 6.075008 4.141875 5.898850 7.538413 0.000000 1.474410 2.448165 2.404865 3.827734 4.941231 0.000000 2.453171 1.467841 3.100906 5.049963 3.624454 1.553199 0.000000 2.452703 3.833827 1.475317 2.460649 5.368604 1.544165 2.590622 0.000000 3.827766 2.409122 4.108339 5.606054 2.454406 2.585104 1.540378 3.277596 0.000000 3.112453 5.017791 2.449888 1.480587 6.706146 2.569651 3.949117 1.542164 4.528287 0.000000 4.973881 2.899625 5.197483 6.969162 1.255049 3.934522 2.537460 4.632184 1.523797 5.985206 0.000000 2.070037 2.762400 3.364601 4.151903 5.200174 1.106437 2.183405 2.200004 2.746138 2.712701 4.183141 0.000000 2.795500 2.124576 2.713828 5.071474 3.684964 2.175179 1.112403 2.725671 2.192915 4.231790 2.788060 3.086304 0.000000 3.404279 4.143168 2.119946 2.831677 4.708314 2.194922 2.726187 1.110242 2.900141 2.186991 4.185570 2.694584 2.810394 0.000000 4.257289 3.397538 3.912343 5.082926 2.586700 2.856435 2.212238 3.003243 1.104488 4.185459 2.150114 3.049193 2.594919 2.287090 0.000000 4.028286 2.588650 4.778102 5.940004 3.050222 2.818606 2.152533 3.718344 1.110538 4.702543 2.137608 2.530508 3.087367 3.447462 1.800273 0.000000 3.744546 5.308321 3.418447 2.152012 6.703278 2.958231 4.271732 2.202035 4.530669 1.107252 6.034741 2.704157 4.755370 2.483826 4.121562 4.493365 0.000000 2.745542 5.066992 2.775794 2.060764 7.383783 2.730467 4.251913 2.182643 5.077484 1.101991 6.529180 2.815465 4.576926 3.097011 4.939051 5.166299 1.804304 0.000000 1.001841 3.273875 2.000117 3.940086 6.331397 1.980976 2.816266 2.388151 4.251824 3.117564 5.318791 2.838051 2.766239 3.374639 4.545000 4.663078 3.978482 2.787002 0.000000 2.093847 0.997627 4.069578 6.077452 5.096920 2.410683 1.984983 3.834112 3.239788 4.874317 3.868638 2.787895 2.481186 4.391435 4.122644 3.383149 5.283960 4.717216 2.689612 0.000000 3.390236 5.212564 0.997760 2.099283 6.690271 3.221307 4.059710 1.996866 4.955072 2.391233 6.076513 4.050745 3.684003 2.534452 4.613650 5.592341 3.421902 2.740930 2.706377 5.014434 0.000000 5.002509 2.526076 5.624677 7.613598 2.070990 4.233955 2.740934 5.185215 2.231376 6.554399 1.115506 4.494190 2.985685 4.937583 3.112159 2.637792 6.676681 6.946422 5.389868 3.485032 6.571422 0.000000 4.957010 6.660682 3.251533 0.990273 7.419318 4.295391 5.370244 2.841283 5.674880 2.044007 6.997604 4.558438 5.388136 2.826010 4.983188 6.020698 2.330017 2.875658 4.704626 6.639375 2.660093 7.758476 0.000000 1.7066109 0.5179411 0.4402856 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= 131 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3828 LenP2D= 13330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.20D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.906702080261 -610.990878038874 -0.084175958614 -611.108962272504 -0.118084233630 -610.767072113780 0.341890158724 -611.120615730833 -0.353543617053 -611.154594997746 -0.033979266913 -611.155185248990 -0.000590251244 -611.155253465849 -0.000068216859 -611.155254320337 -0.000000854488 -611.155216509446 0.000037810891 -611.155216649670 -0.000000140224 -611.155216631037 0.000000018632 -611.155216676705 -0.000000045668 -611.155216680455 -0.000000003750 -611.155216680690 -0.000000000235 -611.155216680694 -0.000000000004 -611.155216680685 0.000000000009 -611.155216681 17 6.091214903739e+02 -2.774660189947e+03 8.845300862923e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09394693e+00 -1.30056949e-01 5.40024918e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015785170 -0.028755592 0.000313405 0.017105214 -0.022196242 -0.020622391 0.003770744 0.003767811 -0.032179625 -0.027044835 -0.002265822 -0.017582187 0.058433273 0.042150296 0.014806125 -0.001658682 0.014726776 0.010245552 -0.000225167 0.015715279 0.000498046 0.011114215 0.008291304 0.018326094 -0.006968760 0.005007358 0.003005881 -0.002296408 -0.011489614 0.014419763 -0.046796063 -0.028184732 -0.006553272 0.001237951 0.005354100 -0.005793829 0.000432097 -0.001319414 0.013997748 -0.000728689 -0.006826353 0.003330820 0.002482778 -0.000234032 -0.001711828 -0.000544577 -0.003193443 -0.000869956 0.002850131 0.001350269 0.005604776 0.005202799 0.008658212 0.002618542 0.002367491 0.000292422 0.000844824 -0.000324554 -0.001687027 0.003570894 -0.001392731 0.003339774 0.003786956 0.000377937 -0.005727724 -0.008561829 -0.001608994 0.003226393 -0.001494512 0.058433273 0.014755620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.190291062546 -611.190308352893 -0.000017290347 -611.190308128207 0.000000224686 -611.190308617852 -0.000000489645 -611.190308633992 -0.000000016139 -611.190308647543 -0.000000013551 -611.190308647865 -0.000000000322 -611.190308647895 -0.000000000030 -611.190308647893 0.000000000001 -611.190308648 9 6.084601225820e+02 -2.750719171921e+03 8.728678228947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802556 -18.788360 -18.778511 -18.766002 -18.758526 -9.986639 -9.983008 -9.976883 -9.974767 -9.966049 -9.916340 -0.979742 -0.959958 -0.956121 -0.940344 -0.920777 -0.739143 -0.707782 -0.651526 -0.587233 -0.555842 -0.522269 -0.499446 -0.479893 -0.472974 -0.455453 -0.448564 -0.417315 -0.406087 -0.391266 -0.390176 -0.371827 -0.357527 -0.345155 -0.324227 -0.318607 -0.316519 -0.303971 -0.289623 -0.271141 -0.253045 -0.248186 -0.221274 -0.201054 -0.076343 -0.007858 0.023295 0.051012 0.063238 0.081847 0.089991 0.103751 0.105941 0.111599 0.116762 0.122475 0.135035 0.147500 0.153234 0.162246 0.177638 0.184293 0.196224 0.203965 0.211464 0.246736 0.263452 0.269748 0.300450 0.308638 0.315403 0.330730 0.341342 0.357622 0.364054 0.378602 0.390848 0.411426 0.419748 0.426619 0.450336 0.464133 0.505029 0.532770 0.555215 0.604768 0.608870 0.637528 0.659193 0.676731 0.708009 0.730971 0.768099 0.778831 0.779890 0.805478 0.811227 0.825230 0.839501 0.854477 0.905906 0.918897 0.926495 0.932226 0.956452 0.972841 0.992192 1.010549 1.034795 1.048728 1.064961 1.131395 1.155794 1.175624 1.208167 1.234907 1.313277 1.399710 1.583847 1.626534 1.654468 1.682110 1.730554 22.379051 22.447179 22.534156 22.570163 22.617399 22.640124 41.435060 41.474958 41.497110 41.511460 41.522820 29.119218 29.118649 29.118301 29.117529 29.118280 15.956624 15.958902 15.958628 15.958304 15.959442 15.954710 2.349617 2.493875 2.679244 2.617576 2.670182 1.674197 1.663417 1.690476 1.737726 1.580178 1.427193 1.546165 1.443021 1.444020 1.692430 1.312455 1.542285 1.543438 1.668463 1.514368 1.794765 1.493408 1.713252 2.029651 1.968023 1.968635 2.088738 2.235516 2.287205 2.257505 2.269591 2.231186 2.263672 2.015219 1.717519 1.875165 1.804568 1.576525 1.333528 1.669197 1.686214 1.474258 1.513063 1.544469 1.439195 1.644743 1.494434 1.351511 1.420705 1.801146 1.725648 1.595723 1.579159 2.210878 2.028012 1.453928 2.027481 1.535753 1.799764 1.891552 1.557777 1.983552 1.561394 1.823940 1.710662 2.151311 2.240280 2.038592 2.247936 2.152189 1.742991 3.322628 2.078890 2.194582 2.512018 2.509320 2.393104 2.427617 2.469204 2.624836 2.603419 2.668434 2.918696 2.773364 2.821428 2.779186 2.702179 2.843852 2.824292 2.759163 3.047379 2.701806 2.960883 2.823613 3.064203 2.833225 2.638731 2.879762 2.765191 2.757911 2.635886 2.681658 2.706699 2.963995 2.790712 3.069209 3.282449 4.725311 4.992848 4.835669 5.012670 4.691969 57.415784 57.408809 57.404956 57.391422 57.382269 57.381166 105.851723 105.850688 105.848004 105.846950 105.848170 6.084601225820D+02 PT2129.100S Sat Dec 9 17:50:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.445622 -0.445082 -0.451381 -0.441538 -0.157609 -0.145384 -0.132975 -0.137772 -0.508072 -0.392974 -0.079494 0.221716 0.288892 0.228899 0.254922 0.235226 0.210336 0.265009 0.356983 0.349999 0.357986 0.211168 0.356765 0.00000 -9.98664 -9.98301 -9.97688 -9.97477 -9.96605 -9.91634 -0.97974 -0.95996 -0.95612 -0.94034 -0.92078 -0.73914 -0.70778 -0.65153 -0.58723 -0.55584 -0.52227 -0.49945 -0.47989 -0.47297 -0.45545 -0.44856 -0.41731 -0.40609 -0.39127 -0.39018 -0.37183 -0.35753 -0.34516 -0.32423 -0.31861 -0.31652 -0.30397 -0.28962 -0.27114 -0.25305 -0.24819 -0.22127 -0.20105 -0.07634 -0.00786 0.02330 0.05101 0.06324 0.08185 0.08999 0.10375 0.10594 0.11160 0.11676 0.12247 0.13503 0.14750 0.15323 0.16225 0.17764 0.18429 0.19622 0.20396 0.21146 0.24674 0.26345 0.26975 0.30045 0.30864 0.31540 0.33073 0.34134 0.35762 0.36405 0.37860 0.39085 0.41143 0.41975 0.42662 0.45034 0.46413 0.50503 0.53277 0.55521 0.60477 0.60887 0.63753 0.65919 0.67673 0.70801 0.73097 0.76810 0.77883 0.77989 0.80548 0.81123 0.82523 0.83950 0.85448 0.90591 0.91890 0.92649 0.93223 0.95645 0.97284 0.99219 1.01055 1.03479 1.04873 1.06496 1.13139 1.15579 1.17562 1.20817 1.23491 1.31328 1.39971 1.58385 1.62653 1.65447 1.68211 1.73055 22.37905 22.44718 22.53416 22.57016 22.61740 22.64012 41.43506 41.47496 41.49711 41.51146 41.52282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80256 -18.78836 -18.77851 -18.76600 -18.75853 -9.98664 -9.98301 -9.97688 -9.97477 -9.96605 -9.91634 -0.97974 -0.95996 -0.95612 -0.94034 -0.92078 -0.73914 -0.70778 -0.65153 -0.58723 -0.55584 -0.52227 -0.49945 -0.47989 -0.47297 -0.45545 -0.44856 -0.41731 -0.40609 -0.39127 -0.39018 -0.37183 -0.35753 -0.34516 -0.32423 -0.31861 -0.31652 -0.30397 -0.28962 -0.27114 -0.25305 -0.24819 -0.22127 -0.20105 -0.07634 -0.00786 0.02330 0.05101 0.06324 0.08185 0.08999 0.10375 0.10594 0.11160 0.11676 0.12247 0.13503 0.14750 0.15323 0.16225 0.17764 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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0.26094 0.50138 0.27161 0.51292 0.27483 0.51114 0.22991 0.46576 0.16422 0.47165 0.16313 0.46813 0.15446 0.50762 0.27770 0.48583 0.15728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.467468 -0.467581 -0.484190 -0.455552 -0.190675 -0.141721 -0.051563 -0.123685 -0.454043 -0.382255 -0.068477 0.228716 0.228057 0.218195 0.229826 0.227006 0.212247 0.258957 0.370019 0.365215 0.377408 0.214679 0.356885 0.00000 -1.80542712e+00 3.25841215e-01 6.99131163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5889 0.8282 1.7770 4.9902 -79.9262 -71.7279 -63.5253 -14.2051 0.1715 4.7862 -8.1998 -0.0014 8.2012 -14.2051 0.1715 4.7862 -27.6208 -15.8396 12.7055 -46.3438 -19.5728 11.0076 -3.2275 -4.7645 0.6132 0.7509 -2523.4364 -636.0906 -217.4170 -290.8956 48.4169 -225.1646 17.4432 20.6766 -7.1322 -520.2451 -372.9005 -132.8077 27.8298 13.3189 -31.4763 0 -611.1903086 5.532E-9 3.179E-5 -6.0963411,-0.0010426,6.0973837,-10.5611662,0.1275209,3.5583958 C01 [X(C6H12O5)] -1.8054271 0.3258412 0.6991312 @ 0.000038443 0.000068861 -0.000027521 -0.000071484 -0.000018644 -0.000022619 -0.000075618 0.000037827 0.000005095 0.000018290 0.000017269 -0.000033857 -0.000011685 -0.000026591 0.000041522 0.000066605 -0.000056588 -0.000089255 -0.000019030 -0.000008870 0.000071350 -0.000059852 0.000012257 0.000087717 -0.000003690 -0.000021382 -0.000015471 0.000040102 -0.000014288 -0.000030249 0.000015469 0.000032699 -0.000012953 -0.000025360 0.000007757 0.000014878 0.000019484 -0.000004430 -0.000008489 0.000011318 -0.000011594 -0.000016801 0.000001378 -0.000007148 0.000017622 -0.000000619 0.000011797 0.000026675 -0.000012628 -0.000008971 0.000011243 0.000009768 -0.000010713 -0.000005502 -0.000006585 -0.000003715 0.000007845 0.000025300 0.000031157 -0.000005952 0.000038283 -0.000016371 -0.000020242 0.000000775 -0.000009704 0.000002829 0.000001337 -0.000000616 0.000002135 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000225612 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25947.inp" -scrdir="/scratch/" chk=000225612-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 000225612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000294 0.000068 0.026180 0.006010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.260891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.2009544459 134 312 134 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702309 0.000000 2.637910 4.233426 0.000000 4.240257 6.231787 2.718682 0.000000 6.075007 4.141874 5.898849 7.538413 0.000000 1.474409 2.448164 2.404864 3.827735 4.941231 0.000000 2.453171 1.467841 3.100906 5.049962 3.624454 1.553199 0.000000 2.452704 3.833827 1.475317 2.460649 5.368603 1.544165 2.590622 0.000000 3.827766 2.409121 4.108340 5.606054 2.454405 2.585104 1.540378 3.277596 0.000000 3.112453 5.017790 2.449888 1.480587 6.706146 2.569651 3.949117 1.542164 4.528288 0.000000 4.973881 2.899625 5.197483 6.969161 1.255048 3.934522 2.537460 4.632183 1.523797 5.985206 0.000000 2.070037 2.762400 3.364600 4.151902 5.200173 1.106437 2.183405 2.200003 2.746138 2.712701 4.183140 0.000000 2.795500 2.124575 2.713828 5.071474 3.684964 2.175179 1.112404 2.725672 2.192916 4.231790 2.788061 3.086304 0.000000 3.404279 4.143167 2.119946 2.831677 4.708314 2.194922 2.726187 1.110242 2.900142 2.186991 4.185570 2.694583 2.810395 0.000000 4.257289 3.397537 3.912343 5.082926 2.586699 2.856435 2.212238 3.003243 1.104488 4.185460 2.150113 3.049193 2.594919 2.287090 0.000000 4.028285 2.588649 4.778102 5.940004 3.050222 2.818606 2.152532 3.718343 1.110538 4.702544 2.137608 2.530508 3.087367 3.447462 1.800274 0.000000 3.744547 5.308321 3.418447 2.152013 6.703278 2.958232 4.271731 2.202035 4.530670 1.107253 6.034740 2.704157 4.755370 2.483826 4.121563 4.493365 0.000000 2.745542 5.066991 2.775794 2.060765 7.383782 2.730467 4.251913 2.182642 5.077484 1.101991 6.529179 2.815464 4.576925 3.097010 4.939051 5.166299 1.804304 0.000000 1.001841 3.273875 2.000117 3.940086 6.331397 1.980976 2.816266 2.388152 4.251824 3.117564 5.318791 2.838050 2.766240 3.374640 4.545000 4.663078 3.978483 2.787002 0.000000 2.093847 0.997627 4.069578 6.077452 5.096919 2.410683 1.984983 3.834112 3.239788 4.874317 3.868638 2.787895 2.481187 4.391435 4.122644 3.383148 5.283961 4.717216 2.689612 0.000000 3.390237 5.212564 0.997761 2.099282 6.690271 3.221307 4.059710 1.996866 4.955073 2.391232 6.076513 4.050744 3.684004 2.534453 4.613650 5.592341 3.421902 2.740930 2.706377 5.014434 0.000000 5.002508 2.526076 5.624676 7.613597 2.070989 4.233954 2.740933 5.185215 2.231376 6.554399 1.115506 4.494191 2.985685 4.937583 3.112159 2.637793 6.676681 6.946421 5.389868 3.485032 6.571421 0.000000 4.957010 6.660682 3.251534 0.990273 7.419318 4.295391 5.370243 2.841283 5.674881 2.044006 6.997604 4.558437 5.388137 2.826010 4.983189 6.020698 2.330017 2.875658 4.704626 6.639375 2.660093 7.758476 0.000000 C6H12O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7066110 0.5179412 0.4402857 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= 4095 NPrTT= 20770 LenC2= 3828 LenP2D= 13330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.20D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.956317183615 -611.032816528189 -0.076499344574 -611.132211847029 -0.099395318840 -610.620590933042 0.511620913986 -611.133853603435 -0.513262670393 -611.189575128990 -0.055721525554 -611.189949392683 -0.000374263694 -611.190077203576 -0.000127810892 -611.190081462378 -0.000004258802 -611.190242028017 -0.000160565639 -611.190242079444 -0.000000051428 -611.190242145793 -0.000000066349 -611.190242189338 -0.000000043544 -611.190242204864 -0.000000015526 -611.190242205194 -0.000000000330 -611.190242205208 -0.000000000014 -611.190242205199 0.000000000009 -611.190242205 17 6.084604359431e+02 -2.750719619825e+03 8.728679872305e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 8.84D+01 2.40D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.83D+01 8.42D-01. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 4.94D-02 2.44D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.61D-05 3.85D-04. 40 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 8.77D-10 2.53D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 6.93D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.910 -1.759 83.762 0.517 0.077 65.642 133.486 -9.695 147.437 -1.214 -3.923 110.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.600S Sat Dec 9 17:53:15 2017 -18.80255 -18.78836 -18.77851 -18.76601 -18.75850 -9.98665 -9.98300 -9.97688 -9.97476 -9.96603 -9.91634 -0.97974 -0.95996 -0.95613 -0.94034 -0.92077 -0.73914 -0.70778 -0.65152 -0.58723 -0.55584 -0.52227 -0.49944 -0.47989 -0.47296 -0.45545 -0.44856 -0.41731 -0.40608 -0.39126 -0.39018 -0.37183 -0.35753 -0.34515 -0.32423 -0.31861 -0.31652 -0.30397 -0.28962 -0.27114 -0.25305 -0.24819 -0.22127 -0.20106 -0.07635 -0.00786 0.02330 0.05102 0.06324 0.08185 0.08999 0.10375 0.10594 0.11160 0.11676 0.12248 0.13504 0.14750 0.15323 0.16225 0.17764 0.18430 0.19623 0.20396 0.21147 0.24674 0.26345 0.26975 0.30044 0.30865 0.31541 0.33075 0.34134 0.35761 0.36407 0.37862 0.39088 0.41143 0.41976 0.42664 0.45035 0.46416 0.50503 0.53278 0.55522 0.60477 0.60887 0.63753 0.65922 0.67675 0.70801 0.73098 0.76811 0.77884 0.77989 0.80548 0.81122 0.82524 0.83951 0.85448 0.90591 0.91891 0.92650 0.93223 0.95646 0.97285 0.99220 1.01055 1.03480 1.04875 1.06496 1.13140 1.15580 1.17563 1.20818 1.23491 1.31331 1.39972 1.58386 1.62653 1.65447 1.68210 1.73055 22.37906 22.44718 22.53416 22.57017 22.61741 22.64013 41.43506 41.47496 41.49711 41.51146 41.52284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.467519 -0.467643 -0.484251 -0.455573 -0.190664 -0.141588 -0.051094 -0.123578 -0.454277 -0.382245 -0.068503 0.228625 0.227920 0.218161 0.229852 0.227036 0.212241 0.258936 0.370013 0.365188 0.377403 0.214678 0.356882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.097506 -0.102454 -0.106848 -0.098691 -0.190664 0.087037 0.176825 0.094583 0.002611 0.088932 0.146175 0.00000 -1.76697291e+00 -5.58456793e-01 -6.48522022e-01 9.59102853e+01 -1.75921756e+00 8.37617197e+01 5.16889311e-01 7.68900715e-02 6.56415187e+01 -19.6327 -9.0615 -5.6487 0.0001 0.0007 0.0011 46.0402 48.4285 70.6620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6017 48.2853 70.6460 82.5327 103.9762 153.5733 172.1203 236.8209 289.2342 308.3628 317.1836 328.1032 363.5964 428.1678 457.7211 523.0481 537.5602 558.0309 613.4950 666.8925 707.4106 801.2459 829.2332 876.4405 908.4042 934.6769 996.7851 1019.1456 1020.5964 1044.2341 1062.5674 1079.8848 1094.4524 1144.4308 1190.1445 1191.6456 1242.8234 1263.0378 1271.7889 1298.2253 1315.7531 1316.8593 1344.2011 1355.2107 1376.6145 1377.8089 1385.2205 1400.3275 1418.6431 1456.0038 1640.1023 2939.6030 2955.6754 2971.3404 2975.3423 3004.0660 3029.5697 3066.4893 3102.5692 3399.1286 3457.5357 3462.4421 3572.9282 5.0985 5.4705 3.6845 3.9968 3.9102 3.1938 4.1641 4.3463 4.7904 2.5824 5.2654 1.3690 5.9872 3.4947 3.3070 1.3199 1.8672 2.4115 1.1548 1.4277 1.9646 1.8934 3.0660 2.6085 2.9490 4.6613 2.3053 3.1649 2.7335 2.2773 2.7552 2.3527 3.4516 1.3429 1.2842 1.2730 1.2379 1.1403 1.2188 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