Gaussian 09 GINC-KIMIK2072 CBGUSER 000201407 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.05172199999998 0 1 AuxInfo=1/0/N:12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.1,11.4,12.4,13.1/rA:25S1P4P4OOOOOO1CCCCHHHHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23878.inp" -scrdir="/scratch/" chk=000201407.chk nprocshared=4 mem=3GB #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 000201407 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 32 31 31 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 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 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 R23 R24 1 2 2 2 3 3 3 3 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 2 4 5 6 4 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.8829 1.645 1.6463 1.6337 1.6645 1.6207 1.6386 1.4649 1.4494 1.4543 1.4555 1.4502 1.0985 1.0969 1.1008 1.1005 1.106 1.095 1.097 1.0994 1.1 1.0994 1.0982 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 1 1 1 4 4 5 4 4 4 7 7 8 2 2 2 3 3 5 5 5 14 14 15 6 6 6 17 17 18 7 7 7 20 20 21 8 8 8 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 7 8 9 8 9 9 3 10 11 12 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 109.3499 120.4433 121.1898 101.547 106.4928 95.2929 100.2885 101.7822 113.668 102.0033 117.2155 119.1119 140.0926 116.0425 116.2895 115.433 114.7584 111.7367 111.0512 101.8053 111.6967 109.9067 110.2215 101.9516 108.851 113.4473 109.6637 110.0954 112.317 110.9041 110.5401 101.8945 112.2066 110.5212 110.3172 102.8817 112.7503 108.9533 110.0251 110.0652 111.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 6 1 4 6 1 4 5 7 8 9 4 8 9 4 7 9 2 2 2 2 2 2 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 4 4 4 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 14 15 16 17 18 19 20 21 22 23 24 25 -161.5488 70.1451 -28.9854 -16.9855 103.8341 -148.1111 63.0754 -62.5991 -166.3136 175.3667 -79.932 49.418 47.9858 -56.5369 171.4997 84.3037 -172.3476 -41.5365 60.1559 -65.288 177.4013 -158.6972 85.4718 -40.363 61.5098 -63.6005 179.1513 158.681 40.2038 -84.533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 150 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 25 25 25 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= 6555 NPrTT= 31182 LenC2= 6001 LenP2D= 18364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.59D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00182 0.00258 0.00341 0.00801 0.00926 0.01128 0.02522 0.02815 0.03765 0.09066 0.09911 0.10076 0.10150 0.10242 0.10509 0.10713 0.10737 0.10782 0.11417 0.12932 0.13441 0.13891 0.14077 0.15201 0.15748 0.15893 0.15973 0.15994 0.16010 0.16066 0.16119 0.16168 0.16261 0.16620 0.17327 0.18164 0.19623 0.21021 0.21802 0.22541 0.24341 0.25155 0.26478 0.28026 0.32300 0.33064 0.33583 0.33604 0.33689 0.33732 0.33772 0.33823 0.33879 0.33964 0.34010 0.34092 0.34422 0.35667 0.37256 0.38166 0.38554 0.38653 0.41265 0.43753 0.44901 0.47223 0.48208 0.67574 RFO step: Lambda=-1.11989004D-07. 1 2 3 0.00169174 0.00000282 0.00000000 0.00000108 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A38 A39 A40 A41 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 3.87451 3.29873 3.25931 3.24342 3.31915 3.20551 3.25167 2.98779 2.80016 2.82052 2.80866 2.81748 2.08780 2.08655 2.07795 2.07763 2.08408 2.08832 2.08472 2.08406 2.07762 2.07795 2.08557 2.08501 1.94460 2.08307 2.12285 1.79512 1.82115 1.64724 1.74363 1.83119 2.01035 1.77175 2.01326 2.05258 2.30071 2.06521 2.07893 2.10401 2.07402 1.93419 1.92796 1.82164 1.92367 1.92728 1.92702 1.81620 1.90281 1.93057 1.93468 1.92436 1.95068 1.92518 1.92008 1.81456 1.93674 1.93203 1.93181 1.81963 1.92582 1.92013 1.92787 1.93386 1.93360 -2.65180 1.37963 -0.33082 -0.57686 1.58592 -2.85065 0.84418 -1.37033 3.08952 -3.14014 -1.31025 0.97498 0.89993 -0.97796 3.06597 1.50971 -2.96453 -0.75074 0.85782 -1.27933 2.93255 -2.82168 1.39637 -0.75529 1.06162 -1.08059 3.13346 2.92569 0.85557 -1.28315 0.00004 0.00011 0.00002 -0.00006 0.00002 -0.00002 0.00004 0.00007 0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00011 0.00002 0.00004 0.00002 0.00009 -0.00004 0.00002 -0.00001 0.00000 0.00007 0.00000 -0.00006 -0.00012 -0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00013 0.00005 0.00002 -0.00002 0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00002 0.00004 -0.00004 0.00003 -0.00024 -0.00021 -0.00020 -0.00026 -0.00038 -0.00029 0.00030 0.00034 0.00031 0.00039 0.00047 0.00038 0.00006 0.00005 0.00007 0.00042 0.00046 0.00047 -0.00090 -0.00084 -0.00089 0.00004 0.00003 0.00004 0.00028 0.00028 0.00028 0.00023 0.00021 0.00019 0.00014 0.00016 0.00013 -0.00010 -0.00002 -0.00003 0.00003 0.00013 0.00005 0.00009 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00014 0.00012 0.00006 0.00023 0.00002 -0.00027 -0.00005 0.00000 0.00003 0.00012 -0.00002 -0.00007 0.00025 0.00016 -0.00008 0.00001 -0.00009 -0.00001 0.00024 -0.00022 -0.00001 0.00005 -0.00006 -0.00010 0.00018 0.00003 -0.00004 -0.00005 -0.00003 -0.00008 0.00007 -0.00001 -0.00002 0.00004 0.00000 0.00005 0.00008 -0.00027 0.00011 0.00003 0.00000 -0.00273 -0.00295 -0.00273 0.00126 0.00135 0.00134 0.00244 0.00257 0.00240 0.00127 0.00138 0.00131 0.00012 0.00010 0.00011 0.00173 0.00172 0.00175 -0.00062 -0.00077 -0.00069 -0.00114 -0.00113 -0.00124 0.00149 0.00152 0.00149 -0.00202 -0.00222 -0.00209 0.00010 0.00018 0.00017 -0.00016 -0.00002 -0.00006 0.00000 0.00011 0.00008 0.00009 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00025 0.00013 0.00010 0.00026 0.00012 -0.00031 -0.00003 -0.00002 0.00003 0.00019 -0.00002 -0.00013 0.00012 0.00013 -0.00007 0.00005 -0.00012 0.00000 0.00011 -0.00017 0.00001 0.00003 0.00001 -0.00009 0.00017 0.00001 -0.00003 -0.00004 -0.00002 -0.00009 0.00007 -0.00001 -0.00001 0.00005 -0.00001 0.00004 0.00002 -0.00025 0.00015 0.00000 0.00003 -0.00297 -0.00316 -0.00293 0.00100 0.00097 0.00105 0.00274 0.00291 0.00271 0.00166 0.00185 0.00169 0.00017 0.00015 0.00018 0.00215 0.00218 0.00222 -0.00152 -0.00161 -0.00158 -0.00110 -0.00110 -0.00119 0.00176 0.00180 0.00177 -0.00180 -0.00201 -0.00190 3.87461 3.29891 3.25949 3.24326 3.31914 3.20546 3.25167 2.98790 2.80024 2.82061 2.80866 2.81749 2.08779 2.08655 2.07793 2.07761 2.08408 2.08833 2.08470 2.08405 2.07762 2.07796 2.08556 2.08498 1.94434 2.08321 2.12295 1.79537 1.82127 1.64693 1.74360 1.83118 2.01038 1.77194 2.01324 2.05245 2.30084 2.06534 2.07886 2.10405 2.07390 1.93419 1.92807 1.82148 1.92368 1.92732 1.92702 1.81611 1.90298 1.93057 1.93465 1.92432 1.95067 1.92508 1.92016 1.81456 1.93673 1.93207 1.93181 1.81968 1.92585 1.91988 1.92802 1.93385 1.93363 -2.65476 1.37647 -0.33375 -0.57585 1.58689 -2.84960 0.84693 -1.36742 3.09224 -3.13848 -1.30840 0.97667 0.90010 -0.97780 3.06615 1.51186 -2.96236 -0.74851 0.85629 -1.28094 2.93097 -2.82278 1.39527 -0.75649 1.06339 -1.07879 3.13524 2.92389 0.85356 -1.28505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000024 0.004684 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.462840e-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 R23 R24 1 2 2 2 3 3 3 3 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 2 4 5 6 4 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 2.0503 1.7456 1.7248 1.7163 1.7564 1.6963 1.7207 1.5811 1.4818 1.4926 1.4863 1.4909 1.1048 1.1042 1.0996 1.0994 1.1028 1.1051 1.1032 1.1028 1.0994 1.0996 1.1036 1.1033 -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 = 0.0001|-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 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 A38 A39 A40 A41 1 1 1 4 4 5 4 4 4 7 7 8 2 2 2 3 3 5 5 5 14 14 15 6 6 6 17 17 18 7 7 7 20 20 21 8 8 8 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 6 5 6 6 7 8 9 8 9 9 3 10 11 12 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 111.4171 119.3512 121.6303 102.8525 104.3444 94.38 99.9025 104.9196 115.1843 101.5137 115.3513 117.6043 131.8212 118.3279 119.1142 120.5507 118.8326 110.8212 110.464 104.3725 110.218 110.4253 110.4099 104.0604 109.023 110.6134 110.8491 110.2576 111.7659 110.3044 110.0126 103.9669 110.9672 110.6969 110.6847 104.2573 110.3416 110.0151 110.4587 110.8018 110.7873 -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|-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 1 5 6 1 4 6 1 4 5 7 8 9 4 8 9 4 7 9 2 2 2 2 2 2 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 4 4 4 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 3 3 3 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 14 15 16 17 18 19 20 21 22 23 24 -151.9367 79.0469 -18.9547 -33.0514 90.8665 -163.3302 48.3681 -78.5141 177.0167 -179.9166 -75.0716 55.8624 51.5622 -56.0327 175.6671 86.4999 -169.8553 -43.014 49.1492 -73.3002 168.0228 -161.6706 80.0062 -43.2751 60.8264 -61.9132 179.5343 167.6297 49.0206 -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 = 0.0|-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 0 0 238.05172199999998 AuxInfo=1/0/N:12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.1,11.4,12.4,13.1/rA:25S1P4P4OOOOOO1CCCCHHHHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.882931 0.000000 4.524123 3.110831 0.000000 2.881647 1.644968 1.664529 0.000000 3.065463 1.646302 3.625364 2.549590 0.000000 3.066038 1.633712 3.482811 2.626940 2.423951 0.000000 5.105345 4.165704 1.620741 2.522128 4.812566 4.857426 0.000000 5.276317 3.705227 1.638611 2.563119 3.461539 4.180030 2.533077 0.000000 5.143889 3.663703 1.464890 2.621878 4.331490 3.370264 2.635211 2.677052 0.000000 3.280830 2.628017 4.690382 3.481288 1.449444 3.723037 5.592261 4.328940 5.618351 0.000000 3.601989 2.624616 3.712389 3.135135 3.800558 1.454299 4.917075 4.833080 3.159995 5.069045 0.000000 4.974451 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0.00243 -0.00834 -0.02117 0.00734 0.00201 -0.00353 0.00130 0.00222 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 0.74109 1.22729 0.97781 1.00905 1.07826 0.92251 1.79874 1.79762 1.80102 0.21088 0.21103 0.21052 0.70702 0.69250 0.73311 0.62563 0.62734 0.76339 0.74224 1.22733 0.95323 1.02697 1.03865 0.32553 1.83067 1.83289 1.83005 0.16451 0.16336 0.16486 0.58317 0.61621 0.57304 0.33975 0.31823 0.35933 0.74218 1.22741 0.95255 1.02846 1.03479 0.08424 1.82958 1.83470 1.83123 0.16567 0.16437 0.16493 0.55948 0.60789 0.58406 0.25363 0.13045 0.25846 1.13218 0.85964 0.90185 0.97720 1.07155 1.20464 1.22985 0.37777 0.51167 0.52469 1.13232 0.85945 0.93237 0.94434 1.27504 1.06805 1.10700 0.50310 0.30026 0.35899 1.13234 0.85939 0.93689 0.94459 1.28775 1.02984 1.12793 0.46612 0.26643 0.39813 1.13231 0.85944 0.93475 0.94361 1.26751 1.02731 1.16196 0.48164 0.26459 0.42133 1.13230 0.85945 0.93110 0.94359 1.21342 1.24482 0.99962 0.46630 0.47786 0.23400 1.13251 0.85915 0.95528 0.99674 1.18040 1.03877 1.19094 0.46781 0.31223 0.47071 1.17434 0.81438 0.75080 0.66023 0.98790 0.70449 0.94974 0.20000 0.05311 0.19356 1.17432 0.81434 0.74793 0.69431 0.98211 0.84752 0.82100 0.20227 0.12244 0.11731 1.17434 0.81433 0.75113 0.68105 0.98710 0.66272 0.99410 0.18483 0.04418 0.20533 1.17431 0.81433 0.74711 0.70216 0.99054 0.94175 0.72067 0.20361 0.16941 0.07021 0.51063 0.23629 0.51430 0.24707 0.51238 0.24523 0.51247 0.24375 0.50263 0.19539 0.51316 0.25202 0.51291 0.23653 0.50977 0.22973 0.51222 0.24598 0.51300 0.24862 0.51115 0.23612 0.50752 0.20415 0.9113 -2.4475 -2.5021 3.6168 -101.4057 -97.3891 -96.4818 -9.2760 -3.5203 0.6943 -2.9802 1.0364 1.9438 -9.2760 -3.5203 0.6943 50.1221 30.8629 19.8712 9.7820 26.6383 11.1755 23.1970 -4.4809 -4.0047 -25.4461 -2018.8469 -1134.9348 -987.7544 -230.7529 -164.4778 -214.3650 -62.6143 -170.1818 -52.0215 -491.0657 -478.8561 -318.2723 -40.2358 -35.5244 -53.2160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.05172199999998 AuxInfo=1/0/N:12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.1,11.4,12.4,13.1/rA:25S1P4P4OOOOOO1CCCCHHHHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.050303 0.000000 4.816808 3.197044 0.000000 3.140814 1.745613 1.756421 0.000000 3.262699 1.724753 3.820676 2.713186 0.000000 3.292505 1.716344 3.395655 2.734512 2.524435 0.000000 5.591919 4.376059 1.696284 2.643319 5.019583 4.950483 0.000000 5.706102 3.828201 1.720710 2.757194 3.649003 3.967742 2.646398 0.000000 5.355707 3.815955 1.581069 2.819258 4.697951 3.347124 2.770162 2.825214 0.000000 3.573797 2.756068 4.822498 3.549042 1.481782 3.931274 5.682593 4.520880 5.935868 0.000000 3.754764 2.768824 3.875364 3.456585 3.970325 1.492554 5.324867 4.851382 3.257939 5.315986 0.000000 5.746709 4.731909 2.765758 3.076042 5.096798 5.691839 1.486281 3.143700 4.137134 5.370100 6.309362 0.000000 6.064720 4.028257 2.767341 3.560769 3.503806 3.682787 4.057300 1.490944 3.325138 4.560445 4.678297 4.616197 0.000000 3.067457 2.927829 5.492688 3.993456 2.140119 4.212077 6.310213 5.445707 6.516274 1.104814 5.461766 5.994285 5.525286 0.000000 3.898413 3.112612 4.566971 3.358533 2.135150 4.480654 5.124017 4.230876 5.885134 1.104154 5.805963 4.573432 4.584010 1.811887 0.000000 4.564565 3.636573 5.507571 4.447086 2.052732 4.506398 6.436562 4.903621 6.589067 1.099603 5.961915 6.106730 4.685674 1.810435 1.809723 0.000000 4.636178 3.626941 4.665076 4.427192 4.535266 2.057621 6.204873 5.431335 3.878158 5.926740 1.099435 7.237804 4.980369 6.091832 6.531973 6.424428 0.000000 4.269477 3.164409 3.271824 3.261186 4.436203 2.125337 4.625699 4.459771 2.353328 5.789874 1.102850 5.777930 4.483695 6.049357 6.102799 6.484577 1.813318 0.000000 3.221147 2.905228 4.518849 3.767109 4.325862 2.147168 5.786344 5.644014 4.024772 5.499419 1.105092 6.673427 5.613904 5.428733 6.002538 6.241795 1.808684 1.827941 0.000000 6.224010 4.989497 3.031670 3.470848 4.982710 5.887720 2.136348 2.762084 4.494195 5.174428 6.692803 1.103184 4.172473 5.946662 4.336627 5.744029 7.537563 6.228867 7.170268 0.000000 4.906201 4.177382 3.035299 2.678994 4.620886 5.400378 2.132413 3.573071 4.450370 4.727321 6.068514 1.102836 4.939492 5.207131 3.903961 5.570719 7.061045 5.679959 6.281730 1.817681 0.000000 6.572506 5.726614 3.636152 4.045897 6.179350 6.678901 2.050994 4.092157 4.818965 6.398918 7.170689 1.099431 5.581946 6.972263 5.552129 7.145709 8.116659 6.551850 7.487494 1.811927 1.811507 0.000000 6.989464 4.977229 3.641792 4.478267 4.196737 4.718535 4.666045 2.059020 4.277225 5.032630 5.758043 5.031866 1.099606 6.077760 4.977728 4.968282 6.002256 5.571715 6.697530 4.373305 5.454120 5.937597 0.000000 6.426081 4.398252 2.934447 3.971263 4.166001 3.650844 4.341712 2.141238 2.925209 5.396105 4.354586 5.190312 1.103635 6.278472 5.514932 5.561467 4.501260 4.051993 5.389837 4.887636 5.580381 6.086133 1.809834 0.000000 5.379615 3.357527 3.121164 3.350850 2.566258 3.043393 4.541232 2.136900 3.736475 3.683849 4.270520 4.978307 1.103339 4.617869 3.910651 3.753895 4.554541 4.334596 5.134595 4.588930 5.064663 6.027414 1.813345 1.816501 0.000000 0.6877490 0.3886582 0.3711563 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 31182 LenC2= 5909 LenP2D= 17906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1689.94940134439 -1689.87334261537 0.076058729019 -1690.25692342361 -0.383580808245 -1689.01402489486 1.242898528756 -1690.37865619800 -1.364631303145 -1690.47815076418 -0.099494566176 -1690.48318366992 -0.005032905737 -1690.48345727305 -0.000273603129 -1690.48350264807 -0.000045375029 -1690.48350778374 -0.000005135667 -1690.48342779978 0.000079983961 -1690.48342776789 0.000000031895 -1690.48342833886 -0.000000570979 -1690.48342858237 -0.000000243509 -1690.48342861719 -0.000000034813 -1690.48342861845 -0.000000001262 -1690.48342861857 -0.000000000126 -1690.48342861858 -0.000000000001 -1690.48342861860 -0.000000000027 -1690.48342862 19 1.686534239831e+03 -6.791390858868e+03 2.019297639969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58551956e-01 -9.62930689e-01 -9.84393585e-01 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 16 15 15 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.061619483 -0.059162072 0.040057360 0.018381157 0.017617531 -0.016236154 0.013829353 -0.074190128 -0.000483989 0.007560726 -0.009217948 0.018010533 0.008392348 -0.003007483 -0.026391780 -0.005294739 0.024645536 -0.011881195 0.013148955 -0.004748951 0.025473210 0.023111328 -0.007258160 -0.012240406 -0.030197627 0.127356366 0.011219612 0.008357778 -0.006525977 -0.022053545 -0.004440996 0.030086424 -0.002451297 0.011027617 -0.014710896 0.020024187 0.011315748 -0.004378944 -0.027783977 -0.002427359 -0.002041033 0.001605766 0.000573887 -0.004751922 0.002804407 -0.000511550 -0.006656069 -0.000797422 -0.001897244 0.003012686 0.006107812 -0.002637118 -0.001603302 0.002278326 -0.002778773 -0.004835860 0.003975724 0.001078918 -0.001861337 -0.003224188 -0.001104431 -0.001387136 -0.001623253 0.000644011 -0.006327612 -0.001389078 -0.001445085 0.003311509 -0.005184838 -0.001300448 0.003277999 0.001386482 -0.001766972 0.003356778 -0.001202297 0.127356366 0.023061701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1690.54104390164 -1690.54106358611 -0.000019684475 -1690.54106278020 0.000000805913 -1690.54106379275 -0.000001012549 -1690.54106379634 -0.000000003591 -1690.54106380512 -0.000000008775 -1690.54106380554 -0.000000000422 -1690.54106380559 -0.000000000053 -1690.54106380561 -0.000000000019 -1690.54106380560 0.000000000012 -1690.54106381 10 1.684599107372e+03 -6.654133786150e+03 1.952322136981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V V V V V V V V V -88.081320 -76.537710 -76.532641 -18.818152 -18.816036 -18.815852 -18.811828 -18.810478 -18.766921 -9.968314 -9.961313 -9.957692 -9.955096 -7.681940 -6.505868 -6.501021 -5.708710 -5.694576 -5.693961 -4.722467 -4.721977 -4.721817 -4.717650 -4.717196 -4.716739 -1.004425 -0.986274 -0.950996 -0.947273 -0.933447 -0.899333 -0.712747 -0.670322 -0.661571 -0.642822 -0.636757 -0.579605 -0.526785 -0.491266 -0.474936 -0.471588 -0.432337 -0.429073 -0.421643 -0.414960 -0.414407 -0.409666 -0.401097 -0.396993 -0.394570 -0.384800 -0.350243 -0.344160 -0.320281 -0.311015 -0.306464 -0.299171 -0.285287 -0.281134 -0.267448 -0.265405 -0.261042 -0.253008 -0.233943 -0.228210 -0.107979 -0.069737 -0.036974 -0.023814 -0.005922 0.007321 0.028154 0.059885 0.062330 0.074496 0.088777 0.091304 0.099407 0.116079 0.122348 0.133497 0.151310 0.159541 0.161106 0.166243 0.169183 0.173785 0.176404 0.183864 0.208643 0.215903 0.223967 0.237234 0.241541 0.251469 0.256459 0.279177 0.289707 0.300639 0.302432 0.307631 0.382218 0.407243 0.415039 0.427022 0.438224 0.464575 0.490785 0.493822 0.535941 0.540690 0.574593 0.586554 0.593672 0.622152 0.641579 0.671789 0.687535 0.718868 0.727830 0.748599 0.759019 0.775213 0.783458 0.794441 0.835610 0.846704 0.859261 0.872213 0.876034 0.899042 0.922291 0.951421 0.975914 0.995229 1.012279 1.034273 1.047735 1.050438 1.075297 1.086085 1.092178 1.108667 1.126889 1.150793 1.176626 1.187349 1.410571 1.464579 1.499709 1.552961 1.648475 1.756564 4.559094 4.582224 4.608854 4.657027 4.691031 4.720384 5.109294 5.122989 5.194043 6.114251 6.205402 7.266454 22.471164 22.482522 22.491637 22.493456 41.387757 41.401095 41.414019 41.470774 41.499631 41.550622 166.453844 166.553099 191.451290 121.096265 106.133701 106.133413 29.117903 29.117892 29.117361 29.117666 29.117849 29.118605 15.959303 15.959163 15.959083 15.958890 18.392830 15.610761 15.610713 17.447753 17.469577 17.470529 14.678966 14.678594 14.673148 14.678361 14.674954 14.677675 2.467998 2.549861 2.678237 2.694022 2.808572 2.866525 2.210924 1.852484 1.901302 1.685545 1.701112 2.276131 2.205886 1.937596 1.812234 1.746020 1.584389 1.744880 1.350274 1.218854 1.219680 1.291932 1.329762 1.766516 1.687259 1.831093 2.163114 1.987561 2.053772 2.157615 2.151286 2.219732 2.117135 2.174165 2.250421 2.267902 2.274153 2.347293 1.840691 1.904673 3.345980 3.338069 2.526878 2.641917 2.685340 2.466799 2.484974 2.399972 2.168826 2.215325 2.254558 1.974981 1.438746 1.253077 1.294464 1.548511 1.068583 1.236741 1.028606 1.111650 1.159182 1.152720 1.411085 1.313298 1.472418 1.449531 1.523937 1.356902 1.433278 1.472126 1.550151 1.359735 2.145152 2.253447 2.016116 2.099099 2.138817 2.241749 2.154649 2.416204 2.565083 2.447838 2.679976 2.601909 2.741363 2.582245 2.577394 2.705371 2.718380 2.773067 2.576950 2.693089 2.608864 2.798843 2.778317 2.779278 2.717752 2.775644 2.735651 2.869786 2.839132 2.913565 2.856338 2.807296 2.902173 2.899885 2.943108 2.706085 2.761789 2.737209 2.763065 2.828009 2.622593 2.773004 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6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 0.74115 1.22720 0.97912 1.00876 1.09063 0.91518 1.79162 1.79926 1.80184 0.21274 0.21166 0.21117 0.60276 0.69679 0.73068 0.55326 0.78093 0.84163 0.74235 1.22717 0.95553 1.02574 1.04675 0.41895 1.82937 1.82939 1.82722 0.16463 0.16523 0.16604 0.56112 0.55254 0.52399 0.34064 0.33419 0.32794 0.74228 1.22728 0.95435 1.02708 1.05747 0.18927 1.82762 1.83131 1.82866 0.16621 0.16447 0.16583 0.52727 0.58082 0.54238 0.27170 0.14592 0.26675 1.13248 0.85935 0.93011 0.98510 1.03323 1.16448 1.19360 0.40321 0.51904 0.51198 1.13246 0.85935 0.94319 0.94997 1.27367 1.03733 1.07978 0.50385 0.30263 0.39612 1.13247 0.85934 0.94409 0.95360 1.27116 0.96771 1.14843 0.48070 0.28217 0.44332 1.13244 0.85936 0.94283 0.94928 1.22598 1.02843 1.14622 0.47053 0.29547 0.45348 1.13245 0.85937 0.94114 0.94946 1.17726 1.23283 0.98434 0.47843 0.47825 0.27829 1.13273 0.85902 0.96839 1.01076 1.17719 0.95432 1.17903 0.48756 0.34350 0.48982 1.17439 0.81439 0.75131 0.67082 0.98339 0.67573 0.96264 0.19235 0.04995 0.19948 1.17439 0.81436 0.75147 0.69355 0.93733 0.81203 0.87177 0.17044 0.11747 0.15264 1.17439 0.81437 0.75266 0.68162 0.96132 0.67139 0.98710 0.17910 0.05540 0.20196 1.17439 0.81437 0.75077 0.69403 0.98396 0.90778 0.72961 0.20229 0.15895 0.08293 0.50764 0.24450 0.51181 0.25141 0.51099 0.24005 0.51125 0.24282 0.50454 0.20371 0.50890 0.25635 0.51083 0.24331 0.50984 0.23821 0.51084 0.24295 0.51140 0.24886 0.50976 0.24178 0.50828 0.21779 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 24 25 S P P O O O O O O C C C C H H H H H H H H H H H H -0.196378 0.961207 1.483338 -0.732585 -0.478350 -0.482992 -0.504018 -0.511808 -0.602312 -0.474451 -0.495452 -0.479300 -0.499081 0.247863 0.236776 0.248955 0.245928 0.291750 0.234741 0.245862 0.251952 0.246206 0.239749 0.248464 0.273935 0.00000 4.79286512e-01 -9.59491813e-01 -1.23973593e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2182 -2.4388 -3.1511 4.1667 -100.7811 -92.4739 -99.0361 -10.9511 -2.3390 -1.3039 -3.3507 4.9564 -1.6057 -10.9511 -2.3390 -1.3039 83.9978 29.2520 8.1680 16.9804 26.8099 9.1698 34.3449 -5.4809 -13.6339 -27.5278 -2323.2561 -1196.0678 -1029.5206 -252.5821 -197.3939 -217.1300 -53.7992 -212.6212 -46.0816 -537.3701 -535.6599 -332.5778 -55.2885 -39.5729 -57.1230 0 -1690.5410638 1.826E-9 3.118E-5 -2.4911832,3.6849912,-1.193808,-8.1418562,-1.7389798,-0.9694492 C01 [X(C4H12O6P2S1)] 0.4792865 -0.9594918 -1.2397359 @ -0.000041210 -0.000007660 0.000021993 -0.000063398 0.000022965 -0.000071959 0.000007687 -0.000035550 0.000005420 0.000066694 -0.000001346 0.000110690 -0.000023059 0.000051823 -0.000051996 0.000038766 -0.000079447 -0.000045984 0.000022496 0.000015719 -0.000022435 -0.000002830 -0.000057877 -0.000055603 -0.000021759 0.000063932 0.000014333 0.000010983 -0.000036128 0.000032882 0.000000741 0.000047277 0.000025806 -0.000027535 0.000015927 0.000007859 0.000024726 0.000053721 0.000014100 0.000010607 0.000000195 0.000004143 0.000001108 -0.000030305 -0.000008345 0.000017350 0.000016526 0.000016130 -0.000011391 -0.000019870 -0.000012756 -0.000006988 -0.000014013 -0.000006558 -0.000005610 0.000004351 0.000004397 -0.000001619 0.000005494 0.000011000 0.000006694 0.000007166 -0.000001005 -0.000001930 0.000010709 0.000010324 0.000004409 -0.000011786 -0.000001922 -0.000016831 -0.000008557 -0.000007174 0.000011897 -0.000013264 0.000006662 238.05172199999998 AuxInfo=1/0/N:12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.1,11.4,12.4,13.1/rA:25S1P4P4OOOOOO1CCCCHHHHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000201407 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C4H12O6P2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.05172199999998 0 1 AuxInfo=1/0/N:12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.1,11.4,12.4,13.1/rA:25S1P4P4OOOOOO1CCCCHHHHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25501.inp" -scrdir="/scratch/" chk=000201407-Freq.chk nprocshared=4 mem=3GB #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 000201407 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 32 31 31 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 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 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| 0.000344 0.000087 0.104644 0.034155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.970559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.6714654234 178 396 178 65 65 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 25 25 25 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 0 0 238.05172199999998 AuxInfo=1/0/N:12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.1,11.4,12.4,13.1/rA:25S1P4P4OOOOOO1CCCCHHHHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.050302 0.000000 4.816808 3.197044 0.000000 3.140814 1.745613 1.756420 0.000000 3.262698 1.724754 3.820676 2.713186 0.000000 3.292504 1.716344 3.395655 2.734512 2.524435 0.000000 5.591919 4.376059 1.696284 2.643319 5.019582 4.950483 0.000000 5.706102 3.828201 1.720710 2.757194 3.649003 3.967742 2.646397 0.000000 5.355707 3.815955 1.581070 2.819258 4.697951 3.347124 2.770163 2.825215 0.000000 3.573797 2.756068 4.822498 3.549042 1.481783 3.931274 5.682593 4.520880 5.935869 0.000000 3.754764 2.768825 3.875365 3.456586 3.970326 1.492555 5.324868 4.851383 3.257939 5.315987 0.000000 5.746709 4.731910 2.765758 3.076042 5.096798 5.691838 1.486281 3.143700 4.137134 5.370100 6.309363 0.000000 6.064719 4.028258 2.767341 3.560769 3.503806 3.682787 4.057299 1.490944 3.325138 4.560445 4.678297 4.616197 0.000000 3.067456 2.927829 5.492688 3.993455 2.140119 4.212076 6.310213 5.445707 6.516274 1.104814 5.461766 5.994285 5.525286 0.000000 3.898413 3.112613 4.566971 3.358533 2.135150 4.480654 5.124017 4.230877 5.885135 1.104153 5.805963 4.573433 4.584011 1.811887 0.000000 4.564566 3.636573 5.507572 4.447086 2.052732 4.506398 6.436561 4.903621 6.589068 1.099603 5.961916 6.106730 4.685674 1.810436 1.809723 0.000000 4.636177 3.626941 4.665076 4.427192 4.535266 2.057621 6.204873 5.431335 3.878158 5.926740 1.099434 7.237804 4.980369 6.091831 6.531973 6.424429 0.000000 4.269476 3.164410 3.271825 3.261187 4.436204 2.125338 4.625700 4.459772 2.353328 5.789875 1.102850 5.777930 4.483695 6.049357 6.102799 6.484578 1.813318 0.000000 3.221147 2.905228 4.518849 3.767110 4.325863 2.147168 5.786344 5.644014 4.024772 5.499419 1.105092 6.673427 5.613904 5.428733 6.002539 6.241796 1.808683 1.827941 0.000000 6.224009 4.989497 3.031670 3.470847 4.982710 5.887719 2.136348 2.762084 4.494195 5.174427 6.692803 1.103184 4.172473 5.946662 4.336627 5.744028 7.537562 6.228867 7.170268 0.000000 4.906201 4.177382 3.035298 2.678993 4.620886 5.400377 2.132413 3.573071 4.450370 4.727320 6.068514 1.102835 4.939492 5.207131 3.903961 5.570719 7.061044 5.679959 6.281730 1.817680 0.000000 6.572506 5.726614 3.636152 4.045896 6.179350 6.678900 2.050994 4.092157 4.818965 6.398917 7.170689 1.099430 5.581946 6.972262 5.552129 7.145708 8.116659 6.551851 7.487495 1.811927 1.811507 0.000000 6.989463 4.977229 3.641792 4.478267 4.196737 4.718535 4.666044 2.059020 4.277225 5.032630 5.758043 5.031866 1.099606 6.077759 4.977728 4.968282 6.002257 5.571716 6.697531 4.373304 5.454118 5.937596 0.000000 6.426081 4.398252 2.934448 3.971263 4.166001 3.650844 4.341712 2.141238 2.925209 5.396105 4.354587 5.190312 1.103635 6.278472 5.514933 5.561468 4.501260 4.051993 5.389837 4.887636 5.580380 6.086133 1.809835 0.000000 5.379614 3.357527 3.121165 3.350850 2.566258 3.043393 4.541232 2.136901 3.736476 3.683849 4.270521 4.978307 1.103339 4.617869 3.910651 3.753895 4.554541 4.334597 5.134595 4.588929 5.064662 6.027414 1.813345 1.816502 0.000000 C4H12O6P2S 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 0 0 238.05172199999998 AuxInfo=1/0/N:12,13,10,11,9,7,8,5,6,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.1,11.4,12.4,13.1/rA:25S1P4P4OOOOOO1CCCCHHHHHHHHHHHH/rB:s1;;s2s3;s2;s2;s3;s3;s3;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6877489 0.3886582 0.3711563 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= 6555 NPrTT= 31182 LenC2= 5909 LenP2D= 17906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.35D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1689.96903670453 -1690.09080322587 -0.121766521342 -1689.90873614927 0.182067076600 -1689.56254389195 0.346192257325 -1690.53280489838 -0.970261006436 -1690.52827545338 0.004529445008 -1690.53994184347 -0.011666390094 -1690.54093157288 -0.000989729412 -1690.54095086869 -0.000019295805 -1690.54097251980 -0.000021651112 -1690.54112006447 -0.000147544674 -1690.54111929237 0.000000772104 -1690.54112067043 -0.000001378060 -1690.54112093420 -0.000000263768 -1690.54112101044 -0.000000076242 -1690.54112102203 -0.000000011592 -1690.54112102232 -0.000000000285 -1690.54112102238 -0.000000000063 -1690.54112102237 0.000000000010 -1690.54112102 19 1.684598805967e+03 -6.654133620267e+03 1.952322227854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781503. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.42D-15 1.28D-09 XBig12= 2.52D+02 6.01D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.42D-15 1.28D-09 XBig12= 9.79D+01 2.72D+00. 75 vectors produced by pass 2 Test12= 9.42D-15 1.28D-09 XBig12= 8.42D-01 1.23D-01. 75 vectors produced by pass 3 Test12= 9.42D-15 1.28D-09 XBig12= 9.20D-04 4.38D-03. 52 vectors produced by pass 4 Test12= 9.42D-15 1.28D-09 XBig12= 2.11D-07 6.09D-05. 10 vectors produced by pass 5 Test12= 9.42D-15 1.28D-09 XBig12= 1.80D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.28D-09 XBig12= 4.60D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.13D-15 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.834 -3.507 126.115 -14.063 2.676 121.441 256.172 -21.566 230.846 -54.079 15.624 243.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1020.400S Fri Nov 3 23:51:26 2017 -88.08133 -76.53771 -76.53264 -18.81814 -18.81604 -18.81583 -18.81183 -18.81047 -18.76693 -9.96831 -9.96132 -9.95770 -9.95510 -7.68195 -6.50587 -6.50102 -5.70872 -5.69459 -5.69397 -4.72247 -4.72198 -4.72182 -4.71765 -4.71719 -4.71674 -1.00442 -0.98627 -0.95099 -0.94727 -0.93344 -0.89933 -0.71275 -0.67032 -0.66157 -0.64282 -0.63676 -0.57960 -0.52678 -0.49126 -0.47494 -0.47159 -0.43234 -0.42907 -0.42164 -0.41496 -0.41441 -0.40967 -0.40110 -0.39699 -0.39457 -0.38480 -0.35024 -0.34415 -0.32028 -0.31101 -0.30647 -0.29916 -0.28528 -0.28113 -0.26744 -0.26541 -0.26104 -0.25301 -0.23395 -0.22820 -0.10798 -0.06974 -0.03701 -0.02382 -0.00595 0.00731 0.02815 0.05989 0.06234 0.07446 0.08875 0.09130 0.09941 0.11608 0.12235 0.13350 0.15133 0.15954 0.16111 0.16622 0.16917 0.17376 0.17640 0.18387 0.20864 0.21591 0.22396 0.23722 0.24152 0.25145 0.25643 0.27916 0.28972 0.30063 0.30243 0.30764 0.38224 0.40721 0.41507 0.42701 0.43824 0.46459 0.49080 0.49380 0.53595 0.54068 0.57453 0.58655 0.59368 0.62211 0.64158 0.67179 0.68755 0.71884 0.72785 0.74859 0.75901 0.77521 0.78346 0.79444 0.83559 0.84672 0.85926 0.87219 0.87602 0.89904 0.92232 0.95143 0.97587 0.99525 1.01227 1.03428 1.04774 1.05044 1.07530 1.08608 1.09217 1.10865 1.12690 1.15077 1.17663 1.18733 1.41059 1.46458 1.49971 1.55295 1.64847 1.75655 4.55910 4.58223 4.60885 4.65701 4.69103 4.72037 5.10930 5.12308 5.19405 6.11425 6.20540 7.26645 22.47117 22.48252 22.49163 22.49344 41.38777 41.40110 41.41402 41.47077 41.49963 41.55063 166.45384 166.55310 191.45128 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 24 25 S P P O O O O O O C C C C H H H H H H H H H H H H -0.196237 0.960679 1.483456 -0.732575 -0.478205 -0.482857 -0.504054 -0.511872 -0.602213 -0.474376 -0.495559 -0.479452 -0.499140 0.247880 0.236772 0.248921 0.245955 0.291791 0.234774 0.245900 0.251980 0.246248 0.239758 0.248478 0.273947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S P P O O O O O O C C C C -0.196237 0.960679 1.483456 -0.732575 -0.478205 -0.482857 -0.504054 -0.511872 -0.602213 0.259198 0.276961 0.264677 0.263044 0.00000 1.49598564e-01 -1.12882419e+00 1.17899377e+00 1.44834269e+02 -3.50675971e+00 1.26114594e+02 -1.40633506e+01 2.67638876e+00 1.21441208e+02 -9.9775 -5.6916 -0.0026 -0.0016 0.0005 8.3166 29.1384 35.2484 51.2395 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 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|A|A|A|A|A|A 26.9385 35.1022 51.0611 57.6565 76.9641 88.8807 100.2679 115.9367 120.6373 126.3899 138.1295 144.5009 150.4109 163.3321 176.2488 199.7360 205.3265 243.5278 288.7823 318.2430 348.5425 353.6651 375.0829 391.4706 406.5703 477.3858 552.1924 644.8744 681.2944 695.7991 716.3912 747.6548 944.3508 953.7187 968.8108 985.5630 1067.3070 1113.6726 1116.2735 1121.0856 1129.9132 1130.0274 1131.4371 1136.4923 1139.1111 1421.0156 1425.9172 1429.4822 1430.9041 1456.6316 1457.2399 1457.8377 1462.8963 1468.4266 1471.6882 1477.6013 1481.7180 2987.3810 2988.3531 2995.7543 2999.8683 3090.9275 3101.7158 3105.5916 3111.0433 3134.8008 3137.1699 3138.4572 3140.6133 5.0847 3.6938 4.4348 3.3760 2.6569 4.9108 1.1698 1.2936 1.8781 3.5788 1.6638 1.3821 2.2425 3.0694 5.8257 5.8889 4.6202 6.4897 8.3748 8.2727 7.0472 6.1870 8.0722 6.9094 8.9792 11.1950 13.3955 12.8489 11.2608 11.3301 12.1768 17.1529 11.0408 11.7751 11.9886 11.6220 15.9895 1.2336 1.2387 1.2423 1.2727 1.2911 1.2425 1.2836 1.2883 1.1224 1.1165 1.1184 1.1153 1.0496 1.0501 1.0504 1.0506 1.0516 1.0540 1.0535 1.0528 1.0298 1.0298 1.0288 1.0282 1.1056 1.1062 1.1068 1.1066 1.1031 1.1046 1.1041 1.1047 0.0022 0.0027 0.0068 0.0066 0.0093 0.0229 0.0069 0.0102 0.0161 0.0337 0.0187 0.0170 0.0299 0.0482 0.1066 0.1384 0.1148 0.2268 0.4115 0.4936 0.5044 0.4559 0.6691 0.6239 0.8745 1.5032 2.4065 3.1482 3.0796 3.2319 3.6820 5.6492 5.8012 6.3104 6.6298 6.6512 10.7316 0.9014 0.9094 0.9199 0.9573 0.9714 0.9372 0.9768 0.9849 1.3353 1.3375 1.3465 1.3454 1.3121 1.3138 1.3153 1.3247 1.3360 1.3450 1.3551 1.3618 5.4147 5.4184 5.4397 5.4518 6.2232 6.2703 6.2891 6.3104 6.3866 6.4050 6.4078 6.4200 0.9193 1.7940 2.4699 4.7296 8.2083 3.1672 0.2479 1.9257 5.4974 2.3421 3.1649 2.3383 2.7734 7.5854 2.6704 1.0090 3.0702 6.6420 22.5645 74.9137 45.0562 1.5389 25.4168 5.4101 4.0834 57.5350 33.3689 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