Gaussian 09 GINC-KIMIK2132 CBGUSER 000089353 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.05109999999999 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:19OOOOCCCCCHHHHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-920.inp" -scrdir="/scratch/" chk=000089353.chk nprocshared=8 mem=31GB #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 000089353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 5 5 6 7 8 8 8 9 9 9 2 6 7 6 18 7 19 6 7 10 11 8 9 12 13 14 15 16 17 1.467 1.4262 1.4345 1.4235 0.9719 1.4248 0.9718 1.5153 1.5261 1.0948 1.0967 1.5195 1.5227 1.0961 1.0952 1.095 1.0954 1.0964 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 6 7 6 6 6 7 7 10 1 1 1 3 3 5 2 2 2 4 4 5 6 6 6 12 12 13 7 7 7 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 18 19 7 10 11 10 11 11 3 5 8 5 8 8 4 5 9 5 9 9 12 13 14 13 14 14 15 16 17 16 17 17 104.1297 105.6347 108.3737 108.6749 102.4549 112.994 110.2491 112.9323 109.8759 108.2487 111.5715 102.9355 109.3086 112.1973 107.9144 112.8876 110.3811 106.7115 108.5211 111.1144 107.3899 112.7128 110.355 111.6108 111.2105 107.0353 107.2494 109.1971 111.327 110.8099 111.2895 106.7447 109.0972 107.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 2 2 2 1 1 1 18 18 18 19 19 19 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 1 1 1 3 3 3 5 5 5 2 2 2 4 4 4 5 5 5 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 6 6 6 7 7 7 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 3 5 8 4 5 9 1 5 8 2 5 9 1 3 8 1 3 8 1 3 8 2 4 9 2 4 9 2 4 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 37.1321 77.4093 -43.0972 -163.3163 -136.2391 -15.39 106.328 -85.8939 29.0229 154.008 -81.6243 160.192 36.5044 32.6023 -87.4739 150.3269 154.4188 34.3426 -87.8566 -84.3078 155.616 33.4168 -10.2059 110.1737 -129.2324 -132.0645 -11.6849 108.909 106.9712 -132.6492 -12.0553 -63.6344 55.2517 177.4681 57.8783 176.7643 -61.0193 -177.5491 -58.6631 63.5533 -59.4993 59.1377 178.557 -178.8265 -60.1896 59.2298 58.4687 177.1056 -63.475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2709 LenP2D= 9909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00466 0.00559 0.00895 0.01281 0.02176 0.04120 0.04521 0.05399 0.05671 0.05706 0.05750 0.05753 0.05959 0.06244 0.06644 0.07066 0.08771 0.11248 0.12066 0.14199 0.15878 0.15947 0.15989 0.16003 0.16031 0.16134 0.16231 0.16748 0.18284 0.20264 0.22302 0.26131 0.28603 0.30260 0.30701 0.32109 0.34043 0.34103 0.34122 0.34217 0.34230 0.34242 0.34273 0.34589 0.36778 0.38739 0.41444 0.43670 0.53158 0.53381 RFO step: Lambda=-2.36231257D-06. 1 2 3 0.00208558 0.00000344 0.00000000 0.00002047 0.00002025 0.00002025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.95145 2.86374 2.76838 2.71742 1.89390 2.81270 1.87447 2.93119 2.90098 2.07849 2.08229 2.88462 2.88964 2.08292 2.08114 2.08401 2.08210 2.08830 2.08349 1.85930 1.85477 1.86696 1.89376 1.78652 1.94530 1.93357 1.95976 1.91106 1.92380 1.93642 1.79419 1.84171 1.95494 1.88145 2.04969 1.92211 1.82939 1.85978 1.83440 1.94195 2.07137 1.90680 1.93486 1.91029 1.90566 1.88798 1.91760 1.93146 1.92925 1.90939 1.88695 1.91032 1.89598 -0.04032 1.69872 -0.39394 -2.55133 -1.49808 0.46684 2.67684 -1.25255 0.74139 3.02213 -0.92446 -2.88615 1.13374 0.67027 -1.40952 2.68244 2.76845 0.68866 -1.50257 -1.36575 2.83765 0.64642 -0.71365 1.31285 -2.78590 -2.80174 -0.77525 1.40919 1.33849 -2.91820 -0.73377 -1.07361 1.02726 -3.13790 0.99657 3.09744 -1.06772 -3.05951 -0.95864 1.15938 -1.14557 0.94437 3.03142 3.04211 -1.15113 0.93592 0.91082 3.00076 -1.19537 0.00003 0.00004 0.00048 -0.00010 -0.00009 0.00006 -0.00023 -0.00026 -0.00005 -0.00001 -0.00011 -0.00012 -0.00016 -0.00008 -0.00003 -0.00002 0.00000 -0.00011 -0.00007 0.00019 -0.00029 -0.00015 -0.00001 0.00009 -0.00005 0.00002 -0.00004 -0.00003 0.00002 0.00008 -0.00002 -0.00007 -0.00010 -0.00009 0.00022 -0.00005 0.00002 -0.00002 0.00020 -0.00013 -0.00002 -0.00003 0.00007 0.00009 -0.00002 -0.00002 -0.00009 0.00003 0.00013 0.00005 -0.00008 -0.00005 -0.00008 -0.00009 -0.00002 0.00007 -0.00013 -0.00018 0.00005 0.00003 -0.00008 -0.00012 0.00001 0.00003 -0.00008 -0.00011 -0.00001 -0.00004 -0.00001 -0.00003 -0.00007 -0.00003 -0.00003 -0.00007 -0.00003 -0.00009 -0.00005 -0.00007 -0.00006 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00004 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00011 0.00011 0.00012 -0.00004 -0.00004 -0.00003 0.00003 0.00021 0.00147 -0.00004 0.00003 -0.00017 -0.00034 -0.00021 -0.00056 0.00000 -0.00038 -0.00028 -0.00055 -0.00022 -0.00001 -0.00020 -0.00015 -0.00026 -0.00019 0.00050 -0.00101 0.00009 -0.00049 0.00009 0.00029 0.00036 -0.00015 -0.00064 0.00003 0.00087 -0.00050 -0.00074 0.00026 -0.00041 0.00053 -0.00016 0.00034 -0.00011 0.00053 -0.00088 0.00031 -0.00004 0.00043 0.00000 0.00005 -0.00003 -0.00042 -0.00045 0.00078 0.00033 -0.00017 -0.00019 -0.00031 0.00123 -0.00064 -0.00106 -0.00112 -0.00145 -0.00073 -0.00024 -0.00156 -0.00149 -0.00090 -0.00035 -0.00093 -0.00112 0.00062 -0.00024 -0.00037 0.00065 -0.00020 -0.00034 0.00115 0.00030 0.00017 -0.00015 0.00004 -0.00044 -0.00049 -0.00030 -0.00079 0.00004 0.00022 -0.00026 -0.00048 -0.00018 -0.00042 -0.00006 0.00024 0.00000 0.00037 0.00067 0.00043 0.00027 0.00027 0.00058 0.00102 0.00102 0.00133 0.00081 0.00082 0.00112 0.00039 0.00008 0.00089 -0.00007 -0.00017 0.00025 -0.00015 -0.00083 0.00007 0.00000 0.00001 -0.00009 -0.00007 -0.00005 -0.00007 0.00016 0.00023 -0.00011 0.00000 0.00006 -0.00039 -0.00101 0.00076 0.00025 -0.00016 -0.00015 -0.00135 0.00141 0.00004 -0.00059 0.00030 -0.00008 -0.00098 -0.00008 0.00140 -0.00123 -0.00033 -0.00025 0.00094 0.00057 0.00009 -0.00026 0.00014 0.00052 -0.00003 -0.00001 -0.00037 0.00064 0.00012 0.00007 -0.00035 -0.00036 -0.00014 -0.00149 -0.00015 0.00111 -0.00059 0.00069 0.00107 0.00085 -0.00056 -0.00114 -0.00011 -0.00334 -0.00289 -0.00407 -0.00028 0.00071 0.00052 -0.00181 -0.00081 -0.00101 -0.00198 -0.00098 -0.00118 -0.00053 -0.00165 -0.00001 0.00017 -0.00095 0.00068 0.00003 -0.00108 0.00055 0.00410 0.00398 0.00395 0.00334 0.00322 0.00319 0.00304 0.00292 0.00289 0.00236 0.00241 0.00236 0.00368 0.00373 0.00367 0.00179 0.00185 0.00179 0.00041 0.00030 0.00234 -0.00011 -0.00013 0.00008 -0.00049 -0.00103 -0.00049 0.00000 -0.00037 -0.00036 -0.00062 -0.00027 -0.00008 -0.00004 0.00008 -0.00037 -0.00019 0.00068 -0.00131 -0.00092 0.00027 0.00038 0.00012 0.00021 -0.00153 0.00077 0.00007 0.00028 -0.00016 -0.00086 -0.00074 -0.00048 0.00194 -0.00138 0.00004 -0.00038 0.00145 -0.00029 0.00039 -0.00029 0.00057 0.00053 0.00002 -0.00004 -0.00079 0.00019 0.00090 0.00040 -0.00052 -0.00055 -0.00045 -0.00026 -0.00077 0.00006 -0.00167 -0.00077 0.00032 0.00060 -0.00215 -0.00262 -0.00100 -0.00367 -0.00384 -0.00520 0.00038 0.00050 0.00018 -0.00114 -0.00102 -0.00134 -0.00081 -0.00069 -0.00101 -0.00070 -0.00162 -0.00048 -0.00033 -0.00124 -0.00011 0.00007 -0.00085 0.00029 0.00363 0.00382 0.00355 0.00328 0.00347 0.00319 0.00339 0.00358 0.00331 0.00262 0.00267 0.00292 0.00470 0.00476 0.00501 0.00262 0.00267 0.00292 2.95186 2.86404 2.77073 2.71731 1.89377 2.81278 1.87398 2.93015 2.90049 2.07850 2.08193 2.88426 2.88902 2.08265 2.08106 2.08396 2.08218 2.08793 2.08330 1.85998 1.85346 1.86604 1.89403 1.78690 1.94542 1.93378 1.95823 1.91184 1.92387 1.93670 1.79403 1.84086 1.95421 1.88098 2.05163 1.92072 1.82943 1.85940 1.83585 1.94166 2.07176 1.90651 1.93542 1.91081 1.90567 1.88794 1.91681 1.93165 1.93014 1.90979 1.88643 1.90977 1.89553 -0.04057 1.69795 -0.39388 -2.55301 -1.49885 0.46716 2.67744 -1.25469 0.73877 3.02113 -0.92813 -2.88999 1.12854 0.67064 -1.40902 2.68261 2.76730 0.68764 -1.50391 -1.36656 2.83696 0.64541 -0.71435 1.31123 -2.78638 -2.80207 -0.77649 1.40908 1.33855 -2.91905 -0.73348 -1.06998 1.03108 -3.13436 0.99985 3.10091 -1.06453 -3.05612 -0.95506 1.16269 -1.14296 0.94704 3.03435 3.04681 -1.14637 0.94093 0.91344 3.00344 -1.19245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000482 0.000100 0.007301 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.354205e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 4 5 5 5 5 6 7 8 8 8 9 9 9 2 6 7 6 18 7 19 6 7 10 11 8 9 12 13 14 15 16 17 1.5618 1.5154 1.465 1.438 1.0022 1.4884 0.9919 1.5511 1.5351 1.0999 1.1019 1.5265 1.5291 1.1022 1.1013 1.1028 1.1018 1.1051 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 1 6 7 6 6 6 7 7 10 1 1 1 3 3 5 2 2 2 4 4 5 6 6 6 12 12 13 7 7 7 15 15 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 18 19 7 10 11 10 11 11 3 5 8 5 8 8 4 5 9 5 9 9 12 13 14 13 14 14 15 16 17 16 17 17 106.5299 106.2704 106.9687 108.5046 102.3602 111.4575 110.7853 112.2859 109.4959 110.2255 110.9486 102.7997 105.5224 112.01 107.7993 117.4388 110.1286 104.8165 106.5574 105.1032 111.2658 118.6808 109.2519 110.8591 109.4515 109.186 108.1732 109.8703 110.6644 110.5376 109.4 108.1142 109.453 108.6315 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 2 2 2 1 1 1 18 18 18 19 19 19 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 1 1 1 3 3 3 5 5 5 2 2 2 4 4 4 5 5 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 6 6 6 7 7 7 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 3 5 8 4 5 9 1 5 8 2 5 9 1 3 8 1 3 8 1 3 8 2 4 9 2 4 9 2 4 9 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -2.3099 97.3295 -22.5709 -146.1806 -85.8336 26.7482 153.3716 -71.7656 42.4784 173.1551 -52.9676 -165.3643 64.9588 38.4036 -80.7596 153.6923 158.6203 39.4571 -86.091 -78.2517 162.5852 37.0371 -40.889 75.2205 -159.6205 -160.528 -44.4185 80.7405 76.6897 -167.2008 -42.0418 -61.5135 58.8576 -179.7887 57.0993 177.4705 -61.1758 -175.2971 -54.926 66.4277 -65.6366 54.1083 173.6878 174.3001 -65.955 53.6245 52.186 171.9309 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.00246 -0.00350 0.00264 -0.00490 0.01154 -0.00398 -0.02784 0.00000 -0.00035 -0.00049 0.00063 -0.00007 0.00038 0.00007 0.00073 0.00115 0.00140 0.01197 0.00487 -0.00835 -0.01344 0.01320 -0.02349 -0.02046 -0.05731 0.08433 0.05554 -0.02830 -0.01021 -0.01511 0.00438 0.04919 0.00533 0.01118 0.06033 -0.00047 -0.00200 -0.00730 -0.07176 -0.03685 0.04068 -0.01593 -0.00052 -0.02473 0.54400 0.76894 0.11082 0.02540 -0.14143 1.01968 0.01016 -0.01885 0.30228 -0.58948 0.34241 0.27885 0.25163 -0.04073 -0.10056 -0.11331 -0.11225 0.36658 0.16751 -0.34043 -0.05408 -0.01225 -0.33621 0.01461 0.26786 -0.20736 0.05610 0.16825 -0.79012 0.52187 -0.12882 -0.68693 0.15389 -0.05893 -0.22214 -0.13817 -0.03247 0.27603 -0.36122 -0.74614 0.02798 -0.04885 -0.03840 0.75456 0.06117 -1.37591 1.12412 0.24877 0.74005 -0.60719 0.67720 -0.52536 0.22468 0.04804 -0.03063 0.51995 -0.17545 0.50760 -0.16673 0.23141 0.26429 0.00242 -0.38652 -0.20213 -0.02100 -0.01485 -0.05462 -0.01475 0.00524 0.00041 0.02952 0.03050 -0.00790 0.00001 0.00000 0.00031 -0.00001 0.00007 -0.00001 0.00005 -0.00012 0.00004 0.01965 0.12148 0.04371 0.05322 -0.06174 -0.02688 0.01793 -0.13199 0.11305 0.09679 -0.09099 0.03742 0.02556 0.08955 -0.03264 0.03812 0.02032 -0.00198 -0.01414 0.02046 0.01991 0.12129 0.03913 -0.06020 0.01129 -0.00527 -0.00454 -0.01353 0.13995 -0.07181 0.00823 -0.06104 0.03418 0.00934 -0.02543 -0.01860 -0.01359 -0.03751 -0.02738 0.00191 -0.00520 -0.04841 0.00721 0.00972 0.07968 -0.03005 -0.03569 -0.03900 -0.05081 0.05497 -0.03231 -0.04416 0.05167 0.09892 -0.00367 -0.00221 0.02425 0.06737 -0.01414 0.05402 0.04057 -0.20549 0.22368 -0.09318 0.27880 0.23706 0.12460 0.01237 0.14103 0.23235 0.06991 0.10362 -0.53402 -0.06818 0.55263 0.43988 -0.01743 0.13465 -0.75800 -0.07249 -0.16934 -0.21125 0.07486 -0.41736 -0.06126 -0.15846 0.08039 0.17796 -0.34321 0.40361 0.30704 -0.10815 0.00065 -0.00256 0.00396 -0.00504 -0.00304 -0.01514 -0.00476 -0.02326 0.00364 0.00008 -0.00001 0.00050 0.00001 0.00040 -0.00018 0.00134 0.00023 -0.00017 -0.00587 0.00542 0.00214 0.01264 -0.02091 -0.00139 0.01376 -0.06919 0.05322 0.05480 -0.05631 0.02374 0.02680 0.06107 0.00366 0.03722 0.01904 -0.01967 -0.01750 -0.00997 0.02197 0.07692 0.01782 -0.05107 0.02638 -0.02192 -0.00918 -0.09167 1.03207 -0.76233 -0.30705 -0.49561 0.15186 0.17568 -0.31943 -0.23249 -0.24754 -0.10831 -0.48070 0.09691 -0.19540 -0.26809 0.22131 -0.05772 0.46577 -0.20145 -0.23807 -0.28278 -0.20671 0.35210 -0.26591 0.23559 0.09215 0.50080 -0.15932 0.59438 -0.41924 0.24116 0.04923 0.47370 0.20901 -0.00123 -0.12195 -0.13789 -0.22893 0.42731 -0.38910 -0.48617 -0.12087 -1.01445 -0.49743 0.18362 1.36387 0.15706 -0.98342 -0.66743 -0.02344 -0.31264 0.36967 0.03841 0.09633 -0.02218 0.40202 -0.32422 -0.03493 0.22695 0.27836 0.59554 0.24442 -0.13595 -0.26248 0.20536 -0.02877 0.02039 0.01031 0.00809 -0.05068 -0.01779 0.00525 -0.00016 0.00140 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13271 0.85882 0.98565 0.92777 0.86562 1.25359 1.19509 0.19480 0.39606 0.33156 1.13268 0.85885 0.98226 0.92565 0.87852 1.34209 1.10139 0.19492 0.42505 0.30465 1.13230 0.85944 0.94647 0.89297 1.15022 0.98734 1.33064 0.36463 0.21672 0.52257 1.13229 0.85947 0.94430 0.89503 1.04998 1.12095 1.29753 0.24702 0.36960 0.50253 1.17418 0.81411 0.73046 0.63661 0.85273 0.96165 0.90759 0.05912 0.32597 0.14525 1.17450 0.81397 0.77548 0.35009 0.92921 0.76884 0.79187 0.05675 0.00528 0.04463 1.17450 0.81395 0.77226 0.36390 0.90200 0.79789 0.78248 0.04360 0.04753 0.08088 1.17416 0.81429 0.72807 0.68221 0.88868 0.92105 0.93570 0.16557 0.18609 0.23128 1.17420 0.81426 0.72981 0.67753 0.89988 0.90669 0.93384 0.21070 0.20218 0.20505 0.50924 0.21036 0.51339 0.24527 0.50925 0.23183 0.51162 0.26633 0.50963 0.25301 0.51105 0.24239 0.51293 0.25837 0.51143 0.25149 0.49267 0.13542 0.49342 0.14265 -2.4514 -1.2414 -3.4164 4.3843 -47.6111 -54.6426 -57.3808 -2.4479 -3.1596 2.1004 5.6004 -1.4311 -4.1693 -2.4479 -3.1596 2.1004 -26.5688 7.0792 2.3753 -1.4929 -4.1047 4.5696 1.7779 3.1877 2.7394 -3.1752 -791.9615 -279.4970 -236.4482 -49.8464 -11.9200 -0.0339 -1.9390 4.3170 -8.2075 -207.7718 -187.7323 -90.5616 0.6911 -4.5998 1.5831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:19OOOOCCCCCHHHHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.561840 0.000000 2.433636 3.267830 0.000000 3.118891 2.421206 2.763614 0.000000 2.396663 2.377596 2.479041 2.400569 0.000000 1.515424 2.466306 1.437996 2.887004 1.551118 0.000000 2.422304 1.464966 3.038722 1.488417 1.535135 2.404583 0.000000 2.421729 3.697725 2.395821 4.398160 2.630250 1.526477 3.794572 0.000000 3.713870 2.400234 4.544722 2.490903 2.635919 3.830348 1.529130 5.075805 0.000000 3.359965 3.342715 2.632459 2.547059 1.099891 2.205429 2.201599 3.122997 3.100211 0.000000 2.795327 2.755796 3.408126 3.361900 1.101901 2.198458 2.167928 2.769012 2.785924 1.806085 0.000000 2.652287 4.150963 2.614598 4.948523 3.552123 2.157451 4.503562 1.102236 5.873325 4.064954 3.790409 0.000000 2.653039 3.782968 3.363040 4.922181 2.874134 2.177191 4.007970 1.101293 5.067218 3.528784 2.583585 1.796002 0.000000 3.396573 4.529602 2.650913 4.771992 2.938645 2.160439 4.317768 1.102809 5.552652 3.048071 3.091951 1.785876 1.804062 0.000000 3.889492 2.700829 5.068590 3.445755 2.867331 4.083136 2.177454 5.086070 1.101801 3.464532 2.576233 5.936883 4.840254 5.596318 0.000000 4.122329 2.605351 5.130726 2.803625 3.561745 4.532772 2.178325 5.854432 1.105083 4.073798 3.785385 6.535370 5.864145 6.432806 1.786700 0.000000 4.538785 3.362348 4.886960 2.687863 2.965837 4.343703 2.161903 5.577218 1.102537 3.036141 3.171859 6.450722 5.646565 5.862991 1.799632 1.793126 0.000000 2.690013 3.045900 1.002208 1.926712 2.509573 1.978248 2.617819 3.259616 4.063161 2.576367 3.576861 3.557896 4.118350 3.528179 4.769729 4.539319 4.331872 0.000000 3.489362 2.557785 3.453274 0.991927 3.260899 3.618762 2.033831 5.144609 2.709273 3.521527 4.138166 5.584163 5.634397 5.626863 3.725822 2.610890 3.009844 2.568599 0.000000 2.8383719 1.2710301 1.1761072 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2711 LenP2D= 9869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -496.509862406393 -496.557409964872 -0.047547558479 -496.723725617198 -0.166315652326 -496.740791575126 -0.017065957927 -496.743800486830 -0.003008911704 -496.744026906704 -0.000226419874 -496.744043219291 -0.000016312586 -496.744047976466 -0.000004757176 -496.744117297366 -0.000069320900 -496.744117370437 -0.000000073071 -496.744117385861 -0.000000015424 -496.744117410536 -0.000000024674 -496.744117415292 -0.000000004757 -496.744117415491 -0.000000000199 -496.744117415508 -0.000000000017 -496.744117415508 -0.000000000001 -496.744117416 16 4.953194863377e+02 -2.214879881202e+03 6.983091852866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658865. IVT= 56428 IEndB= 56428 NGot= 4160749568 MDV= 4142054576 LenX= 4142054576 LenY= 4142042035 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.64467700e-01 -4.88420852e-01 -1.34409643e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026864589 -0.032368375 0.023941475 -0.017567144 0.013862865 0.034922805 0.017046586 0.008114300 -0.000071441 0.016164622 0.023283307 -0.004947264 -0.005212834 0.002406860 -0.009140215 0.023429894 0.002799570 -0.028817446 -0.031768645 -0.018378532 -0.033886316 0.008542128 -0.006870961 0.009851603 -0.004238693 -0.010578500 -0.000595070 -0.001755427 0.003851182 -0.000790729 0.000359833 -0.002005486 -0.001024748 0.003172034 0.002046653 0.003988704 -0.002926244 -0.004365753 -0.001472936 -0.001861086 0.003760843 -0.003438414 0.002658926 -0.004275955 0.000178033 -0.004495547 0.000704201 0.006183228 -0.000691375 0.000453091 -0.006597771 -0.013129272 0.014795590 0.003992383 -0.014592347 0.002765102 0.007724117 0.034922805 0.013587246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -496.768490540920 -496.768740544877 -0.000250003957 -496.768740963704 -0.000000418827 -496.768740446603 0.000000517101 -496.768743366904 -0.000002920300 -496.768799232477 -0.000055865574 -496.768799299295 -0.000000066818 -496.768799287508 0.000000011788 -496.768799304751 -0.000000017243 -496.768799305671 -0.000000000920 -496.768799305755 -0.000000000084 -496.768799305762 -0.000000000007 -496.768799306 12 4.945779944742e+02 -2.199657760077e+03 6.913448111162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658354. IVT= 56428 IEndB= 56428 NGot= 4160749568 MDV= 4142054576 LenX= 4142054576 LenY= 4142042035 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.820105 -18.807920 -18.794170 -18.754910 -10.030497 -10.012690 -9.924314 -9.916340 -9.894763 -1.018821 -0.953252 -0.935757 -0.836135 -0.735913 -0.676397 -0.659618 -0.553893 -0.538687 -0.496793 -0.468634 -0.439922 -0.410558 -0.404878 -0.385563 -0.382730 -0.363097 -0.355066 -0.346923 -0.338043 -0.318188 -0.313521 -0.311109 -0.279336 -0.258524 -0.234157 -0.198321 -0.084254 0.024420 0.062526 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-0.78969 -0.21637 0.53102 0.10759 -0.26429 -0.14707 -0.20919 -0.17368 -0.07110 0.20118 -0.69080 -0.66378 -1.25653 0.27641 0.64337 -1.13229 0.09109 0.22319 -0.55823 -0.22926 -0.07140 0.46286 -0.11582 -0.12228 -0.22897 0.03418 0.05320 0.04273 0.20557 -0.01894 0.09671 -0.58175 0.12609 -0.23830 -0.37862 0.21723 -0.04160 0.01820 0.00738 0.01615 -0.05639 -0.01503 -0.00447 0.01857 -0.01674 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13288 0.85870 0.99696 0.93765 0.76474 1.35366 1.12333 0.20246 0.45643 0.34365 1.13280 0.85877 0.99021 0.93234 0.81688 1.33340 1.11997 0.21443 0.44670 0.32287 1.13233 0.85942 0.94533 0.90747 1.14233 0.98590 1.32175 0.34596 0.24863 0.53095 1.13235 0.85946 0.94117 0.92096 1.22299 1.03362 1.18312 0.44283 0.31838 0.42069 1.17424 0.81414 0.73003 0.64515 0.83889 0.95007 0.90563 0.06165 0.28144 0.14900 1.17467 0.81393 0.77317 0.41180 0.92793 0.75227 0.74497 0.05819 0.01552 0.05351 1.17467 0.81390 0.77474 0.40855 0.92409 0.72283 0.77890 0.05697 0.02923 0.06613 1.17419 0.81430 0.72842 0.68780 0.86442 0.92853 0.93853 0.14186 0.20216 0.22748 1.17420 0.81431 0.72719 0.68738 0.87372 0.92305 0.93455 0.15783 0.20806 0.20574 0.50622 0.22617 0.50904 0.25937 0.50580 0.23750 0.50868 0.26735 0.50670 0.26337 0.50729 0.25100 0.50707 0.25680 0.50555 0.25463 0.46591 0.15592 0.47942 0.15178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C H H H H H H H H H H -0.170461 -0.168395 -0.420083 -0.475563 -0.550233 0.274043 0.249983 -0.707707 -0.706029 0.267613 0.231590 0.256704 0.223969 0.229931 0.241717 0.236129 0.239828 0.378171 0.368793 0.00000 -1.09800565e+00 -4.14374492e-01 -1.01311515e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7909 -1.0532 -2.5751 3.9407 -47.8998 -55.2247 -56.0920 -3.9326 -2.9358 5.2996 5.1723 -2.1525 -3.0198 -3.9326 -2.9358 5.2996 -12.6876 13.2206 8.3572 -9.2582 -1.7911 9.2026 -2.3696 8.5605 6.6714 -4.6585 -852.8252 -287.2250 -237.0703 -47.5529 -8.1331 -43.5253 13.1962 1.8548 -0.4393 -210.6304 -185.2922 -92.4331 11.2315 -4.6280 -12.6959 0 -496.7687993 9.224E-9 1.993E-4 3.8455033,-1.6003218,-2.2451815,-2.9237577,-2.1826691,3.9401541 C01 [X(C5H10O4)] -1.0980057 -0.4143745 -1.0131151 @ -0.000000819 0.000035672 -0.000129727 -0.000074220 -0.000266050 0.000632401 0.000041512 -0.000002523 -0.000004259 -0.000244493 0.000076344 0.000478044 0.000114459 -0.000129517 0.000285449 -0.000094226 -0.000116705 -0.000285539 0.000189271 0.000140903 -0.000898311 -0.000092956 0.000185998 0.000199370 0.000117778 0.000295150 0.000219353 -0.000066649 0.000017554 0.000031475 0.000020766 0.000121634 0.000001105 -0.000060935 -0.000041718 -0.000037514 0.000045500 0.000032383 -0.000079527 0.000047951 -0.000053417 0.000024028 -0.000049041 -0.000010728 0.000003307 -0.000001407 -0.000050216 -0.000150265 -0.000003619 -0.000072186 0.000049636 0.000042721 -0.000103868 -0.000109049 0.000068406 -0.000058710 -0.000229975 124.05109999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:19OOOOCCCCCHHHHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000089353 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:19OOOOCCCCCHHHHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27308.inp" -scrdir="/scratch/" chk=000089353-Freq.chk nprocshared=8 mem=31GB #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 000089353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.001039 0.000217 0.019297 0.006289 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.334666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 516.9661837058 110 256 110 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:19OOOOCCCCCHHHHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.561839 0.000000 2.433636 3.267830 0.000000 3.118890 2.421206 2.763614 0.000000 2.396663 2.377596 2.479041 2.400569 0.000000 1.515425 2.466305 1.437996 2.887003 1.551118 0.000000 2.422303 1.464965 3.038721 1.488417 1.535135 2.404582 0.000000 2.421730 3.697724 2.395821 4.398160 2.630251 1.526478 3.794573 0.000000 3.713869 2.400233 4.544721 2.490902 2.635918 3.830347 1.529129 5.075805 0.000000 3.359965 3.342715 2.632459 2.547058 1.099891 2.205429 2.201599 3.122998 3.100211 0.000000 2.795328 2.755796 3.408126 3.361900 1.101902 2.198458 2.167929 2.769012 2.785924 1.806085 0.000000 2.652288 4.150963 2.614599 4.948523 3.552124 2.157451 4.503562 1.102236 5.873325 4.064955 3.790409 0.000000 2.653039 3.782967 3.363040 4.922181 2.874134 2.177192 4.007970 1.101294 5.067218 3.528785 2.583585 1.796002 0.000000 3.396573 4.529601 2.650913 4.771992 2.938645 2.160440 4.317768 1.102808 5.552652 3.048072 3.091951 1.785876 1.804063 0.000000 3.889493 2.700830 5.068590 3.445755 2.867331 4.083136 2.177455 5.086071 1.101801 3.464532 2.576233 5.936883 4.840254 5.596319 0.000000 4.122329 2.605352 5.130726 2.803626 3.561745 4.532772 2.178325 5.854432 1.105083 4.073798 3.785386 6.535370 5.864146 6.432806 1.786700 0.000000 4.538784 3.362348 4.886960 2.687863 2.965837 4.343702 2.161903 5.577218 1.102537 3.036141 3.171859 6.450722 5.646565 5.862991 1.799631 1.793126 0.000000 2.690013 3.045899 1.002207 1.926712 2.509573 1.978247 2.617819 3.259616 4.063161 2.576367 3.576861 3.557896 4.118350 3.528179 4.769729 4.539319 4.331872 0.000000 3.489362 2.557786 3.453274 0.991928 3.260899 3.618762 2.033832 5.144610 2.709273 3.521527 4.138167 5.584163 5.634398 5.626863 3.725822 2.610890 3.009845 2.568600 0.000000 C5H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:19OOOOCCCCCHHHHHHHHHH/rB:s1;;;;s1s3s5;s2s4s5;s6;s7;s5;s5;s8;s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.8383722 1.2710303 1.1761074 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= 2775 NPrTT= 14080 LenC2= 2711 LenP2D= 9869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -496.546609174362 -496.576809695798 -0.030200521436 -496.737861199929 -0.161051504131 -496.762629788957 -0.024768589028 -496.766956799967 -0.004327011010 -496.768635550418 -0.001678750452 -496.768816915774 -0.000181365356 -496.768827554353 -0.000010638579 -496.768828302282 -0.000000747929 -496.768767433864 0.000060868418 -496.768767484048 -0.000000050185 -496.768767517637 -0.000000033589 -496.768767535556 -0.000000017919 -496.768767535751 -0.000000000195 -496.768767535777 -0.000000000026 -496.768767535791 -0.000000000014 -496.768767535799 -0.000000000008 -496.768767536 17 4.945780811351e+02 -2.199657977786e+03 6.913449454095e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19658538. IVT= 56612 IEndB= 56612 NGot= 4160749568 MDV= 4142054392 LenX= 4142054392 LenY= 4142041851 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19655627. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.44D-15 1.67D-09 XBig12= 9.12D+01 3.50D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.44D-15 1.67D-09 XBig12= 5.71D+01 1.56D+00. 57 vectors produced by pass 2 Test12= 4.44D-15 1.67D-09 XBig12= 1.03D-01 6.63D-02. 57 vectors produced by pass 3 Test12= 4.44D-15 1.67D-09 XBig12= 2.81D-05 4.84D-04. 31 vectors produced by pass 4 Test12= 4.44D-15 1.67D-09 XBig12= 2.16D-09 6.74D-06. 3 vectors produced by pass 5 Test12= 4.44D-15 1.67D-09 XBig12= 2.21D-13 5.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.091 -0.339 62.456 -1.406 0.461 58.779 134.037 1.907 107.757 -2.255 -7.484 101.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT322S 2017-06-17T11:48:03.000+02:00 -18.82010 -18.80792 -18.79417 -18.75491 -10.03049 -10.01269 -9.92431 -9.91634 -9.89476 -1.01882 -0.95325 -0.93575 -0.83613 -0.73591 -0.67640 -0.65962 -0.55389 -0.53869 -0.49679 -0.46863 -0.43992 -0.41056 -0.40488 -0.38557 -0.38273 -0.36310 -0.35507 -0.34692 -0.33804 -0.31819 -0.31352 -0.31111 -0.27933 -0.25852 -0.23415 -0.19832 -0.08425 0.02442 0.06253 0.07740 0.09180 0.09658 0.10244 0.11216 0.11625 0.14032 0.14490 0.15636 0.16826 0.17977 0.18400 0.18873 0.19732 0.20345 0.24668 0.25174 0.26619 0.27764 0.29291 0.32587 0.35726 0.37261 0.37431 0.38816 0.39396 0.41063 0.44863 0.46772 0.51254 0.58332 0.61374 0.64712 0.66924 0.71174 0.71420 0.75388 0.81852 0.83064 0.84895 0.86136 0.87588 0.90449 0.93401 0.93841 0.97891 0.99883 1.02185 1.04920 1.08144 1.08465 1.09644 1.11016 1.14205 1.15420 1.24127 1.26538 1.32590 1.57818 1.69892 1.75885 1.83337 22.39262 22.48325 22.59970 22.62262 22.62644 41.47726 41.49627 41.51581 41.56204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C H H H H H H H H H H -0.170497 -0.168386 -0.420108 -0.475597 -0.550363 0.274148 0.250127 -0.707710 -0.706065 0.267624 0.231600 0.256689 0.223974 0.229930 0.241729 0.236130 0.239833 0.378156 0.368786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.170497 -0.168386 -0.041952 -0.106811 -0.051138 0.274148 0.250127 0.002883 0.011627 0.00000 -1.11824233e+00 -2.18623577e-01 -1.05143673e+00 8.60906606e+01 -3.38953046e-01 6.24559953e+01 -1.40550703e+00 4.60990024e-01 5.87788334e+01 -13.0330 -0.0006 -0.0003 0.0004 2.8184 11.4879 97.6888 158.1263 172.9280 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 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 97.6555 158.1247 172.9171 200.6400 254.2932 258.9533 333.6594 362.7327 382.5009 396.9998 445.8492 460.1347 489.5944 568.9461 606.3272 684.5423 724.9380 760.5826 785.1493 803.4977 813.5766 912.7859 932.5893 961.3456 1037.6183 1049.6517 1116.1891 1140.0353 1153.1046 1186.7966 1215.1952 1282.2445 1339.7359 1385.0148 1389.6383 1420.6978 1441.9149 1454.6578 1462.1136 1468.5074 1471.1483 3000.1112 3011.5484 3053.5869 3096.6746 3112.9479 3117.3133 3124.0091 3131.5337 3372.2397 3558.5428 6.5707 3.3301 1.0747 1.0878 2.9110 2.5265 2.8810 1.8221 2.1596 4.7048 1.8918 4.2155 3.4545 3.9150 5.2508 1.2420 4.8514 4.7085 6.9333 5.1331 4.6130 2.0048 2.0654 1.5639 1.3391 1.8249 1.7150 2.4100 2.0912 1.8225 1.9800 1.4626 2.3287 1.2048 1.2212 1.6430 1.1296 1.0588 1.0583 1.0525 1.0474 1.0363 1.0352 1.0604 1.0984 1.0998 1.1014 1.1018 1.1046 1.0648 1.0655 0.0369 0.0491 0.0189 0.0258 0.1109 0.0998 0.1890 0.1412 0.1862 0.4369 0.2216 0.5259 0.4879 0.7467 1.1373 0.3429 1.5022 1.6048 2.5182 1.9525 1.7990 0.9841 1.0584 0.8516 0.8494 1.1846 1.2589 1.8454 1.6383 1.5124 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