Gaussian 09 GINC-KIMIK2121 CBGUSER 000010351 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1/rA:11OO1C3C3C3C3C3HHHH/rB:;;s3;s1s3;s1s4;s2s3;s4;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28630.inp" -scrdir="/scratch/" chk=000010351.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 000010351 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 4 4 5 6 7 5 6 7 4 5 7 6 8 9 10 11 1.3589 1.3589 1.2462 1.4153 1.3756 1.4323 1.3754 1.0809 1.0806 1.0803 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 6 1 1 3 1 1 4 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 6 5 7 7 6 8 8 3 9 9 4 10 10 3 11 11 106.6154 106.1209 128.6949 125.1841 106.1287 127.8771 125.9942 110.5652 115.4538 133.981 110.5698 115.6292 133.8011 123.9351 119.6909 116.374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 3 9 4 10 6 8 6 8 1 9 1 9 2 11 2 11 1 10 1 10 -0.0064 -179.9786 -0.0007 179.9932 -0.0107 -179.9894 179.9384 -0.0403 0.0107 179.9758 -179.9407 0.0245 -0.0322 -179.9899 179.908 -0.0498 0.0072 -179.9852 179.9864 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1244 LenP2D= 4969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.17D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01661 0.01961 0.02098 0.02189 0.02304 0.02370 0.02379 0.07299 0.10511 0.15273 0.16022 0.16049 0.21695 0.22268 0.23466 0.27242 0.33132 0.35588 0.35935 0.36056 0.37169 0.39177 0.43495 0.45453 0.50202 0.55684 0.84527 RFO step: Lambda=-1.19992521D-06. 1 2 0.00038525 0.00000018 0.00000148 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.63443 2.68491 2.38422 2.75335 2.63387 2.77482 2.60103 2.05513 2.05430 2.05185 2.11397 1.85838 1.86066 2.22649 2.19604 1.86543 2.18835 2.22941 1.92140 2.02417 2.33761 1.91890 2.00869 2.35560 2.16697 2.10994 2.00628 -0.00008 3.14159 -0.00003 -3.14159 -0.00016 3.14154 3.14150 0.00002 0.00015 -3.14154 -3.14151 -0.00002 0.00061 3.14096 -3.14090 -0.00055 0.00012 -3.14151 3.14159 -0.00004 -0.00048 -0.00035 0.00016 -0.00011 0.00027 -0.00012 0.00026 0.00000 0.00000 0.00001 0.00004 0.00023 -0.00007 -0.00013 0.00020 -0.00007 0.00010 -0.00004 -0.00003 0.00005 -0.00003 -0.00006 0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00005 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00029 0.00007 0.00002 0.00013 0.00013 0.00004 0.00001 0.00001 0.00003 0.00008 0.00001 -0.00004 0.00028 -0.00024 -0.00005 0.00020 -0.00015 -0.00004 0.00013 -0.00009 0.00011 0.00030 -0.00041 -0.00003 0.00016 -0.00015 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00019 0.00017 -0.00020 0.00016 -0.00002 -0.00002 0.00000 0.00001 -0.00132 -0.00114 0.00001 -0.00046 0.00037 -0.00065 0.00063 -0.00008 -0.00006 -0.00005 -0.00009 0.00086 -0.00006 -0.00063 0.00068 -0.00011 0.00064 -0.00053 -0.00028 0.00031 -0.00003 -0.00041 0.00016 0.00025 0.00007 -0.00053 0.00046 0.00009 -0.00001 0.00006 0.00000 0.00024 0.00009 0.00013 -0.00002 -0.00020 -0.00008 -0.00010 0.00003 -0.00028 0.00039 -0.00041 0.00026 -0.00019 -0.00010 -0.00003 0.00005 -0.00123 -0.00143 0.00008 -0.00045 0.00050 -0.00053 0.00067 -0.00006 -0.00005 -0.00002 0.00000 0.00087 -0.00010 -0.00035 0.00045 -0.00016 0.00084 -0.00068 -0.00032 0.00044 -0.00012 -0.00029 0.00046 -0.00017 0.00005 -0.00036 0.00032 0.00011 -0.00001 0.00007 0.00000 0.00027 0.00010 0.00015 -0.00002 -0.00023 -0.00008 -0.00012 0.00004 -0.00047 0.00056 -0.00061 0.00042 -0.00021 -0.00012 -0.00003 0.00006 2.63320 2.68348 2.38430 2.75291 2.63437 2.77430 2.60171 2.05507 2.05424 2.05184 2.11397 1.85925 1.86056 2.22614 2.19648 1.86527 2.18919 2.22873 1.92108 2.02461 2.33749 1.91861 2.00915 2.35543 2.16702 2.10957 2.00660 0.00003 3.14158 0.00004 3.14159 0.00011 -3.14155 -3.14153 0.00000 -0.00008 3.14156 3.14156 0.00002 0.00014 3.14152 -3.14151 -0.00012 -0.00009 3.14155 3.14156 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000122 0.001131 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096129e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 3 4 4 5 6 7 5 6 7 4 5 7 6 8 9 10 11 1.3941 1.4208 1.2617 1.457 1.3938 1.4684 1.3764 1.0875 1.0871 1.0858 1.1187 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 5 4 4 5 3 3 6 1 1 3 1 1 4 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 6 5 7 7 6 8 8 3 9 9 4 10 10 3 11 11 106.4775 106.608 127.5683 125.8237 106.8813 125.383 127.7358 110.0883 115.9765 133.9352 109.9449 115.0894 134.9657 124.1582 120.8905 114.9513 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 5 5 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 3 9 4 10 6 8 6 8 1 9 1 9 2 11 2 11 1 10 1 -0.0046 179.9999 -0.0015 180.0002 -0.0092 -180.0028 -180.0051 0.0014 0.0086 180.0029 180.0045 -0.0011 0.035 179.9638 -179.9601 -0.0313 0.0066 180.0045 180.0 -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 92.0523 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1/rA:11OO1C3C3C3C3C3HHHH/rB:;;s3;s1s3;s1s4;s2s3;s4;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.608227 0.000000 2.247748 2.365933 0.000000 2.247648 3.013679 1.415301 0.000000 1.358949 3.631585 1.375610 2.230819 0.000000 1.358931 4.307302 2.230791 1.375431 2.179349 0.000000 3.625114 1.246232 1.432328 2.566966 2.492889 3.633336 0.000000 3.286259 2.981048 2.247179 1.080872 3.284081 2.192608 2.986137 0.000000 2.068030 4.213182 2.263748 3.303492 1.080616 3.175163 2.977388 4.341817 0.000000 2.069692 5.272696 3.302772 2.261778 3.175892 1.080266 4.687010 2.760006 4.091416 0.000000 4.035406 2.032934 2.161762 3.501760 2.718518 4.367575 1.103404 4.052473 2.782650 5.446928 0.000000 8.3432146 1.9768736 1.5981921 -9.93098 -9.92383 -1.07827 -0.96325 -0.77395 -0.71842 -0.62315 -0.54784 -0.53980 -0.49071 -0.43711 -0.43286 -0.40749 -0.38861 -0.36681 -0.36034 -0.34163 -0.27251 -0.23541 -0.20934 -0.09771 -0.04283 0.04884 0.06922 0.09433 0.11163 0.11506 0.14207 0.15197 0.17277 0.23089 0.23460 0.24717 0.27495 0.28712 0.31104 0.31661 0.33583 0.35140 0.36967 0.37432 0.39043 0.41829 0.43175 0.43337 0.46424 0.52955 0.59766 0.62578 0.65516 0.67270 0.73060 0.73512 0.77061 0.82134 0.85744 0.89515 0.90657 0.96526 0.99267 1.10509 1.16435 1.18448 1.34885 1.61020 1.68804 22.27258 22.43969 22.52535 22.60432 22.71496 41.43606 41.52262 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 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 -18.86158 -18.76304 -9.98931 -9.98108 -9.97179 -9.93098 -9.92383 -1.07827 -0.96325 -0.77395 -0.71842 -0.62315 -0.54784 -0.53980 -0.49071 -0.43711 -0.43286 -0.40749 -0.38861 -0.36681 -0.36034 -0.34163 -0.27251 -0.23541 -0.20934 -0.09771 -0.04283 0.04884 0.06922 0.09433 0.11163 0.11506 0.14207 0.15197 0.17277 0.23089 0.23460 0.24717 0.27495 0.28712 0.31104 0.31661 0.33583 0.35140 0.36967 0.37432 0.39043 0.41829 0.43175 0.43337 0.46424 0.52955 0.59766 0.62578 0.65516 0.67270 0.73060 0.73512 0.77061 0.82134 0.85744 0.89515 0.90657 0.96526 0.99267 1.10509 1.16435 1.18448 1.34885 1.61020 1.68804 22.27258 22.43969 22.52535 22.60432 22.71496 41.43606 41.52262 0.58052 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.12058 0.00357 0.04857 0.00859 -0.01936 0.03770 -0.00465 0.01198 0.00002 -0.01109 0.01513 -0.00080 -0.01958 -0.00003 0.03511 0.00000 0.00000 -0.00114 0.00000 -0.00001 0.00013 0.06033 0.02472 -0.00387 -0.01427 -0.02586 0.00572 -0.01189 -0.00046 -0.00001 -0.00370 0.00159 0.00001 0.00007 -0.01310 0.01136 0.00483 -0.00004 0.00165 0.02992 0.00541 -0.00468 -0.00008 0.00577 -0.01477 -0.02371 0.00399 0.00832 -0.00001 -0.00001 0.00190 -0.00713 -0.02729 0.00225 -0.00575 -0.00003 0.00003 0.00094 -0.01508 0.00434 -0.02614 0.00759 0.10821 -0.09555 0.00036 0.00009 0.00194 0.00056 -0.00009 -1.69365 0.35634 0.45927 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.16035 0.00475 0.06527 0.01155 -0.02602 0.05101 -0.00604 0.01608 0.00002 -0.01496 0.02040 -0.00102 -0.02624 -0.00004 0.04720 0.00000 0.00000 -0.00163 0.00000 -0.00002 0.00018 0.08111 0.03208 -0.00520 -0.01930 -0.03524 0.00742 -0.01625 -0.00070 -0.00001 -0.00558 0.00286 0.00001 0.00010 -0.01769 0.01643 0.00859 -0.00007 0.00085 0.04343 0.01021 -0.00812 -0.00015 0.00671 -0.02107 -0.03357 0.00555 0.01177 -0.00001 -0.00003 0.00236 -0.01003 -0.03928 0.00350 -0.00785 -0.00011 0.00103 0.00195 -0.02449 0.00649 -0.04268 0.01285 0.18306 -0.16216 0.00024 0.00013 -0.00067 -0.00040 0.00003 1.84687 -0.38964 0.00900 -0.00009 0.00021 0.00048 0.00062 0.00010 0.00014 0.46147 -0.01338 -0.19756 -0.03524 0.07853 -0.16009 0.01520 -0.04947 -0.00007 0.04616 -0.06335 0.00406 0.07844 0.00013 -0.14355 0.00000 0.00000 0.00611 -0.00002 0.00005 -0.00050 -0.23164 -0.06010 0.01302 0.05858 0.11208 -0.01692 0.05208 0.00323 0.00000 0.02890 -0.02536 -0.00005 -0.00026 0.05187 -0.07581 -0.07493 0.00063 0.03184 -0.20937 -0.11427 0.06755 0.00140 0.00941 0.08543 0.13333 -0.01890 -0.04990 0.00001 0.00029 0.00117 0.05021 0.17833 -0.02301 0.01712 -0.00887 -0.03848 -0.02836 0.17951 -0.03686 0.31654 -0.10759 -1.63634 1.48379 -0.02521 -0.01105 0.00695 0.01586 -0.00042 -0.45896 0.10532 -0.00750 0.00040 -0.00120 -0.00073 -0.00130 -0.00083 -0.00093 0.36864 -0.01817 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-0.00766 0.00297 0.00398 0.02100 -0.00019 0.00117 0.00258 0.00222 0.00086 0.00040 -0.00074 0.00154 -0.01609 -0.01077 -0.00266 0.03163 -0.01774 0.02687 0.04473 -0.00009 0.06343 -0.06176 0.01218 0.10939 -0.00013 0.11774 0.00010 -0.00001 -0.30029 0.00024 0.00004 -0.00099 -0.30178 -0.16921 -0.34028 -0.29007 -0.94471 0.03027 -0.49062 0.43820 0.00552 -1.37301 -1.20129 0.00038 -0.00162 0.13223 -0.15279 0.50889 -0.00085 -0.00813 -0.83886 0.98989 1.61943 0.03330 -2.10887 -0.49387 -0.41607 -0.73736 0.83933 -0.00007 -0.02470 -1.33550 0.17209 -1.09535 -0.69933 0.51482 -1.48413 1.53555 1.06994 -1.53232 -2.19052 1.04109 -0.67769 -1.09346 -1.31204 -0.11100 0.05297 -0.02280 0.11596 -0.00468 -0.01738 -0.13120 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13232 0.85934 0.96190 0.84879 1.19455 1.06688 1.19740 0.28736 0.16243 0.43990 1.13254 0.85916 0.97944 0.85383 1.20929 1.22476 0.93210 0.32444 0.33258 0.34585 1.17427 0.81405 0.76468 0.33582 0.93473 0.90757 0.82874 -0.12520 -0.20923 0.24558 1.17431 0.81414 0.75348 0.51939 0.90493 0.95073 0.79754 0.05898 0.15877 0.22983 1.17438 0.81411 0.77110 0.50548 0.77496 0.96606 0.83067 0.07552 0.14362 0.21875 1.17440 0.81419 0.77627 0.43983 0.98027 0.74193 0.85233 0.10721 0.03775 0.23379 1.17454 0.81398 0.79231 0.46055 0.90514 0.94530 0.67737 0.10105 0.16656 0.17016 0.50898 0.20063 0.51310 0.20415 0.51298 0.21684 0.51895 0.30685 -2.7693 1.1254 -0.0010 2.9893 -48.7019 -33.1903 -41.3440 5.7817 -0.0069 0.0011 -7.6232 7.8885 -0.2653 5.7817 -0.0069 0.0011 -31.7955 3.0078 0.0024 -2.8052 -0.1111 -0.0123 2.2482 0.6293 0.0017 0.0065 -712.1844 -171.9042 -41.4575 39.3026 -0.0459 -8.2411 0.0076 0.0055 -0.0020 -126.9629 -111.3512 -45.5130 -0.0089 -0.0084 -4.5392 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1/rA:11OO1C3C3C3C3C3HHHH/rB:;;s3;s1s3;s1s4;s2s3;s4;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.691779 0.000000 2.284917 2.414199 0.000000 2.290702 3.067133 1.457011 0.000000 1.394083 3.698950 1.393783 2.286129 0.000000 1.420793 4.368949 2.276422 1.376407 2.255156 0.000000 3.703150 1.261677 1.468374 2.624474 2.548425 3.705215 0.000000 3.347357 2.977566 2.267294 1.087528 3.333822 2.215730 2.994867 0.000000 2.110166 4.284724 2.286256 3.365262 1.087087 3.262171 3.034997 4.394801 0.000000 2.122711 5.342508 3.356307 2.277217 3.250573 1.085795 4.766176 2.810810 4.178800 0.000000 4.106271 2.071824 2.189385 3.564582 2.758486 4.447019 1.118665 4.073794 2.823744 5.532222 0.000000 7.8968313 1.9116135 1.5390502 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1244 LenP2D= 4936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.33D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -342.786722605916 -342.697313496754 0.089409109161 -342.884296887114 -0.186983390360 -342.899095587823 -0.014798700709 -342.902404613096 -0.003309025274 -342.903694690275 -0.001290077179 -342.903814142161 -0.000119451886 -342.903817782316 -0.000003640155 -342.903818466301 -0.000000683984 -342.903828239641 -0.000009773340 -342.903828233099 0.000000006542 -342.903828267858 -0.000000034759 -342.903828271115 -0.000000003257 -342.903828275167 -0.000000004052 -342.903828275452 -0.000000000284 -342.903828275460 -0.000000000008 -342.903828275460 0.000000000000 -342.903828275 17 3.418951272542e+02 -1.340641381376e+03 3.865506315482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 2818572288 MDV= 2813786552 LenX= 2813786552 LenY= 2813780027 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08954566e+00 4.42756013e-01 -4.06332137e-04 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 6 6 1 1 1 1 -0.024471127 0.023907393 0.000007871 0.018828496 -0.017558193 -0.000008687 0.002591969 0.009577430 -0.000020807 -0.010370881 -0.027259741 0.000024108 0.005692783 0.032953325 0.000016392 -0.003890472 -0.040222843 -0.000012361 0.008444772 0.009897506 0.000036854 0.003889762 -0.002522347 -0.000005658 0.002039936 0.004530452 -0.000009322 -0.002394303 -0.003680430 -0.000005804 -0.000360934 0.010377448 -0.000022584 0.040222843 0.013344157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -342.910353122709 -342.910463956181 -0.000110833472 -342.910461591581 0.000002364600 -342.910465703766 -0.000004112186 -342.910466169898 -0.000000466131 -342.910466279400 -0.000000109503 -342.910466282893 -0.000000003492 -342.910466283104 -0.000000000211 -342.910466283130 -0.000000000026 -342.910466283134 -0.000000000004 -342.910466283 10 3.413856024349e+02 -1.329725485443e+03 3.814712016229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 2818572288 MDV= 2813786552 LenX= 2813786552 LenY= 2813780027 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= 3081 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 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 -18.857298 -18.767481 -9.996170 -9.986886 -9.976824 -9.939125 -9.931078 -1.044145 -0.956745 -0.762438 -0.709547 -0.611898 -0.547468 -0.533813 -0.484806 -0.430212 -0.418521 -0.408957 -0.382717 -0.366698 -0.354310 -0.341358 -0.268890 -0.237247 -0.212490 -0.102724 -0.049294 0.037932 0.050404 0.087261 0.096974 0.105417 0.136228 0.143681 0.168276 0.224478 0.230971 0.236151 0.274436 0.288407 0.306373 0.312073 0.315239 0.341997 0.358691 0.369725 0.373741 0.407903 0.423877 0.430693 0.459921 0.504122 0.593658 0.614618 0.632090 0.672156 0.725245 0.727362 0.770919 0.815438 0.854453 0.892122 0.901137 0.955906 1.003240 1.097372 1.152376 1.175209 1.333745 1.600505 1.675471 22.267342 22.429303 22.511253 22.593616 22.685107 41.432111 41.516476 29.116387 29.117645 15.956425 15.955920 15.956962 15.953917 15.954820 2.503708 2.669024 1.832141 1.784586 1.792990 1.569186 1.485248 1.385279 1.584373 1.538251 1.443050 1.756292 2.094305 1.674337 2.202239 1.757677 1.309980 2.298060 2.003771 1.736735 1.710122 1.987206 1.345057 1.765559 1.289672 1.384882 1.454476 1.050015 1.099233 2.025352 1.279341 1.509327 1.295341 1.954299 1.339490 2.026315 1.474501 2.403199 1.414767 1.914549 2.162310 2.341922 1.478298 1.684439 3.324487 2.217683 2.952690 2.180782 2.699922 2.684068 2.594926 2.675021 2.639495 2.770663 2.787946 2.863177 2.927052 2.866777 2.784193 2.577472 2.689439 2.814347 5.091049 5.110581 57.408597 57.400633 57.396837 57.400682 57.385035 105.849801 105.845041 3.413856024349D+02 PT176.700S 2017-04-17T03:36:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 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-0.06185 0.00000 -0.06691 -0.00414 0.12299 0.00019 0.10708 0.00013 0.00014 -0.30186 -0.00038 -0.00039 0.00105 -0.29523 0.07281 -0.22694 -0.43370 -1.08377 0.02226 -0.31460 0.37359 -1.01280 0.00107 -1.42310 -0.00115 0.17607 -0.00040 0.22199 0.55363 -0.10714 0.00410 0.61410 0.41237 1.51144 -0.00273 -2.13467 -0.26355 -0.45160 0.17579 -1.04598 -0.00039 0.05694 -1.31422 0.09749 -1.09107 -0.81961 0.62578 -1.52075 1.52212 0.74913 -1.55035 -2.05411 0.84319 -0.56858 -1.01081 -1.35817 -0.10973 0.05197 -0.02780 0.10504 0.01184 -0.02219 -0.13287 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13243 0.85926 0.96437 0.87848 1.17064 1.03891 1.20076 0.30337 0.19605 0.45163 1.13258 0.85912 0.98142 0.86054 1.20463 1.21319 0.93438 0.33152 0.33277 0.35018 1.17436 0.81411 0.76163 0.38550 0.91766 0.88821 0.81881 -0.12620 -0.18776 0.25194 1.17436 0.81417 0.75502 0.52460 0.90161 0.93724 0.78873 0.05035 0.15447 0.23382 1.17446 0.81414 0.77179 0.52257 0.76501 0.95638 0.81476 0.07017 0.13255 0.22461 1.17449 0.81420 0.77681 0.46124 0.97149 0.71743 0.84536 0.10030 0.03778 0.24128 1.17461 0.81401 0.79134 0.48533 0.89157 0.93490 0.66834 0.09934 0.15445 0.17539 0.50547 0.20753 0.50905 0.21060 0.50895 0.22207 0.51158 0.31978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C H H H H -0.195897 -0.200340 0.301742 -0.334377 -0.246447 -0.140371 -0.189280 0.286999 0.280350 0.268984 0.168637 0.00000 -1.02825040e+00 4.30345246e-01 3.55993528e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6136 1.0938 0.0009 2.8332 -49.0696 -32.7533 -41.7506 6.1891 0.0029 -0.0005 -7.8784 8.4379 -0.5594 6.1891 0.0029 -0.0005 -31.3960 3.7229 -0.0045 -3.1100 -0.6991 0.0074 2.5650 0.6297 -0.0014 -0.0016 -737.2473 -178.0292 -42.2545 44.1160 0.0623 -7.6064 -0.0069 0.0362 -0.0094 -130.6198 -115.6606 -47.3304 -0.0109 0.0094 -4.4997 0 -342.9104663 8.916E-9 2.341E-4 -5.8574157,6.273342,-0.4159263,4.601461,0.0021242,-0.000392 C01 [X(C5H4O2)] -1.0282504 0.4303452 0.000356 @ 0.000667552 -0.000198488 -0.000008088 0.000123494 -0.000108377 0.000047092 0.000238774 -0.000045574 0.000021100 0.000446870 0.000077157 0.000018269 -0.000786854 -0.000012174 0.000018614 -0.000444852 0.000338032 -0.000007375 -0.000257775 -0.000040094 -0.000135140 -0.000059139 -0.000032372 0.000000185 0.000037819 -0.000002210 0.000001102 -0.000003553 -0.000004490 -0.000001688 0.000037664 0.000028589 0.000045929 92.0523 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1/rA:11OO1C3C3C3C3C3HHHH/rB:;;s3;s1s3;s1s4;s2s3;s4;s5;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000010351 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1/rA:11OO1C3C3C3C3C3HHHH/rB:;;s3;s1s3;s1s4;s2s3;s4;s5;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21535.inp" -scrdir="/scratch/" chk=000010351-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 000010351 1 2 3 4 5 6 7 8 9 10 11 16 16 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000783 0.000232 0.002621 0.001101 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.496814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 263.9582040497 78 184 78 25 25 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1/rA:11OO1C3C3C3C3C3HHHH/rB:;;s3;s1s3;s1s4;s2s3;s4;s5;s6;s7;/rC:;;;;;;;;;;; 0.000000 4.691779 0.000000 2.284917 2.414200 0.000000 2.290702 3.067134 1.457012 0.000000 1.394082 3.698950 1.393783 2.286129 0.000000 1.420793 4.368949 2.276422 1.376407 2.255157 0.000000 3.703150 1.261677 1.468374 2.624475 2.548425 3.705215 0.000000 3.347357 2.977566 2.267294 1.087529 3.333823 2.215730 2.994867 0.000000 2.110166 4.284725 2.286256 3.365262 1.087087 3.262171 3.034997 4.394802 0.000000 2.122712 5.342508 3.356307 2.277216 3.250573 1.085794 4.766176 2.810810 4.178800 0.000000 4.106271 2.071825 2.189385 3.564583 2.758487 4.447020 1.118666 4.073795 2.823745 5.532222 0.000000 C5H4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,6,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.1/rA:11OO1C3C3C3C3C3HHHH/rB:;;s3;s1s3;s1s4;s2s3;s4;s5;s6;s7;/rC:;;;;;;;;;;; 7.8968293 1.9116133 1.5390501 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= 1275 NPrTT= 6714 LenC2= 1244 LenP2D= 4936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.33D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -342.798994072364 -342.692530194147 0.106463878217 -342.890358738367 -0.197828544221 -342.906198586888 -0.015839848520 -342.909213000811 -0.003014413923 -342.910330026525 -0.001117025714 -342.910451358327 -0.000121331802 -342.910456947866 -0.000005589539 -342.910457991595 -0.000001043729 -342.910466110327 -0.000008118732 -342.910465972603 0.000000137724 -342.910466161998 -0.000000189395 -342.910466158893 0.000000003105 -342.910466164956 -0.000000006063 -342.910466165452 -0.000000000495 -342.910466165458 -0.000000000006 -342.910466165461 -0.000000000003 -342.910466165 17 3.413856033283e+02 -1.329725464557e+03 3.814711910134e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684793. IVT= 38356 IEndB= 38356 NGot= 2818572288 MDV= 2813786112 LenX= 2813786112 LenY= 2813779587 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 2818572096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5658447. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.68D-15 2.78D-09 XBig12= 2.22D+02 9.52D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.68D-15 2.78D-09 XBig12= 7.37D+01 1.82D+00. 33 vectors produced by pass 2 Test12= 3.68D-15 2.78D-09 XBig12= 4.32D-01 1.34D-01. 33 vectors produced by pass 3 Test12= 3.68D-15 2.78D-09 XBig12= 6.92D-04 6.07D-03. 26 vectors produced by pass 4 Test12= 3.68D-15 2.78D-09 XBig12= 1.96D-07 9.01D-05. 7 vectors produced by pass 5 Test12= 3.68D-15 2.78D-09 XBig12= 1.38D-11 5.02D-07. 1 vectors produced by pass 6 Test12= 3.68D-15 2.78D-09 XBig12= 4.78D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 166 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.106 -1.646 59.674 -0.008 0.005 24.156 182.491 -31.061 122.445 -0.029 0.019 33.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT116.900S 2017-04-17T03:37:20.000+02:00 -18.85730 -18.76748 -9.99617 -9.98689 -9.97682 -9.93912 -9.93108 -1.04415 -0.95675 -0.76244 -0.70955 -0.61190 -0.54747 -0.53381 -0.48481 -0.43021 -0.41852 -0.40896 -0.38272 -0.36670 -0.35431 -0.34136 -0.26889 -0.23725 -0.21249 -0.10272 -0.04929 0.03793 0.05040 0.08726 0.09697 0.10542 0.13623 0.14368 0.16828 0.22448 0.23097 0.23615 0.27444 0.28841 0.30637 0.31207 0.31524 0.34200 0.35869 0.36972 0.37374 0.40790 0.42388 0.43070 0.45992 0.50412 0.59366 0.61462 0.63209 0.67216 0.72525 0.72736 0.77092 0.81544 0.85446 0.89212 0.90114 0.95591 1.00324 1.09737 1.15238 1.17521 1.33374 1.60050 1.67547 22.26734 22.42930 22.51125 22.59362 22.68511 41.43211 41.51648 1-A. 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