Gaussian 09 GINC-KIMIK2026 CBGUSER 000167624 EM64L-G09RevD.01 9-Sep-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 148.0725 0 1 AuxInfo=1/0/N:8,9,11,6,7,10,5,2,3,4,1/E:(1,2)/CRV:6.3,10.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s7;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7876.inp" -scrdir="/scratch/" chk=000167624.chk nprocshared=4 mem=7GB #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 000167624 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 16 16 16 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 5 23 7 24 10 25 10 6 7 10 8 9 12 11 13 14 15 16 17 18 19 20 21 22 1.4365 0.9716 1.4327 0.972 1.3561 0.981 1.224 1.5588 1.5514 1.5296 1.5315 1.5381 1.098 1.5264 1.0957 1.0939 1.0946 1.0956 1.0942 1.0942 1.0962 1.096 1.0935 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 5 7 10 1 1 1 6 6 7 5 5 5 8 8 9 2 2 2 5 5 11 6 6 6 14 14 15 6 6 6 17 17 18 3 3 4 7 7 7 20 20 21 1 2 3 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 10 10 10 11 11 11 11 11 11 23 24 25 6 7 10 7 10 10 8 9 12 9 12 12 5 11 13 11 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 20 21 22 21 22 22 109.1443 107.5735 111.9235 106.4187 107.8379 104.736 114.471 111.4564 111.2579 114.7304 112.689 107.8901 109.2188 107.157 104.4917 109.6317 106.169 106.9805 114.033 111.229 108.4484 111.2564 111.6195 110.5947 108.3504 107.3161 107.5246 111.8536 111.9787 110.3156 108.697 107.3202 106.4224 122.9449 111.9318 125.1229 110.0102 111.9835 111.5273 108.1157 106.1605 108.8194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 23 23 23 24 24 24 25 25 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 2 2 2 5 5 5 13 13 13 1 1 1 2 2 2 3 3 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 7 7 7 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 7 10 5 11 13 4 5 8 9 12 8 9 12 8 9 12 2 11 13 2 11 13 2 11 13 3 4 3 4 3 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 71.558 -165.1796 -46.5943 -77.3103 159.0734 43.4129 -0.066 -179.852 -174.6714 -48.8416 65.9909 66.3178 -167.8525 -53.02 -61.0469 64.7828 179.6153 -67.8873 50.98 174.0 50.3216 169.1889 -67.7911 177.7878 -63.3449 59.6751 -155.5455 24.6741 89.7836 -89.9968 -39.3017 140.918 -54.7501 66.4176 -173.9167 177.6383 -61.194 58.4717 64.9961 -173.8362 -54.1705 -59.8867 62.4109 -179.2613 68.865 -168.8373 -50.5096 -176.7561 -54.4585 63.8693 -59.0779 -179.3345 58.4432 -179.8951 59.8483 -62.3741 55.5844 -64.6722 173.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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= 4465 NPrTT= 22428 LenC2= 4339 LenP2D= 15339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.54D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00239 0.00301 0.00411 0.00466 0.00776 0.00921 0.01263 0.02281 0.03020 0.04206 0.04559 0.04748 0.04840 0.05100 0.05184 0.05257 0.05439 0.05537 0.05600 0.05656 0.05733 0.06836 0.07475 0.08802 0.14334 0.15337 0.15849 0.15949 0.16001 0.16002 0.16009 0.16028 0.16033 0.16051 0.16087 0.16255 0.16868 0.17154 0.17293 0.18622 0.20279 0.21474 0.24249 0.25391 0.26415 0.28144 0.29009 0.29424 0.29909 0.31619 0.33891 0.34035 0.34110 0.34161 0.34187 0.34271 0.34352 0.34379 0.34452 0.34495 0.34696 0.40755 0.41721 0.49254 0.51565 0.53050 0.53180 0.90831 RFO step: Lambda=-8.10356678D-07. 1 2 3 0.00167782 0.00000530 0.00000000 0.00000504 0.00000130 0.00000130 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 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.76581 1.88203 2.76843 1.87213 2.63069 1.88323 2.37198 2.96597 2.99538 2.90022 2.92513 2.92221 2.09558 2.89156 2.09764 2.09179 2.08426 2.08893 2.09219 2.08364 2.08795 2.08324 2.08806 2.08282 1.88818 1.91547 1.90803 1.84394 1.92080 1.87467 1.96483 1.97255 1.88478 2.01195 1.93496 1.79569 1.93001 1.90816 1.87371 1.94121 1.83971 1.92709 1.95828 1.86858 1.93009 1.98505 1.94157 1.90447 1.87123 1.86939 1.88854 1.94557 1.92920 1.92360 1.89896 1.87515 1.88965 2.12878 1.99052 2.16329 1.91216 1.95041 1.90818 1.89345 1.89556 1.90327 2.33301 -1.82468 0.22304 -1.17433 2.98242 0.89755 0.00666 3.11262 2.93552 -1.13833 0.86006 0.83866 3.04800 -1.23680 -1.30265 0.90668 2.90507 -1.17292 0.88301 3.00360 0.87900 2.93493 -1.22767 3.06885 -1.15841 0.96218 3.12635 -0.05169 1.09951 -2.07852 -1.08576 2.01939 -1.00267 1.11238 -3.08847 3.06867 -1.09947 0.98287 1.00927 3.12432 -1.07653 -1.24568 0.86869 2.95690 1.00825 3.12262 -1.07235 3.08860 -1.08022 1.00800 -1.04922 3.13492 1.02621 3.11862 1.01957 -1.08914 1.03366 -1.06539 3.10909 -0.00002 -0.00003 0.00005 -0.00005 0.00010 -0.00003 0.00011 0.00022 -0.00005 -0.00026 -0.00007 0.00002 0.00004 -0.00003 0.00000 0.00001 0.00005 -0.00001 0.00008 0.00001 0.00001 -0.00003 0.00005 0.00006 0.00004 0.00011 0.00003 0.00003 -0.00008 0.00007 0.00002 -0.00011 0.00007 0.00005 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00012 0.00004 -0.00004 -0.00001 -0.00007 0.00003 -0.00011 0.00009 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00004 0.00007 0.00001 -0.00001 -0.00004 -0.00006 -0.00007 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00006 -0.00005 -0.00007 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00000 0.00018 0.00000 0.00020 0.00004 0.00004 0.00043 -0.00026 -0.00052 0.00007 -0.00015 -0.00003 -0.00003 -0.00005 -0.00005 0.00002 -0.00004 0.00001 0.00000 -0.00007 -0.00007 0.00005 -0.00005 -0.00008 0.00046 -0.00005 0.00052 -0.00076 0.00037 -0.00013 -0.00060 0.00059 0.00039 -0.00012 -0.00031 -0.00028 0.00030 0.00002 -0.00003 0.00023 -0.00015 -0.00030 0.00031 -0.00008 0.00034 -0.00014 0.00026 -0.00038 -0.00005 -0.00005 0.00003 0.00050 -0.00009 -0.00024 -0.00012 -0.00011 -0.00015 0.00012 0.00000 0.00013 0.00004 -0.00008 -0.00001 0.00036 -0.00043 -0.00331 -0.00357 -0.00308 -0.00088 -0.00064 -0.00061 0.00053 -0.00028 -0.00015 -0.00032 -0.00051 0.00052 0.00034 0.00015 0.00029 0.00012 -0.00007 -0.00022 -0.00015 -0.00022 -0.00015 -0.00008 -0.00015 -0.00057 -0.00050 -0.00058 0.00215 0.00132 0.00163 0.00080 0.00178 0.00095 0.00111 0.00075 0.00077 0.00120 0.00084 0.00086 0.00116 0.00081 0.00083 -0.00164 -0.00158 -0.00146 -0.00144 -0.00138 -0.00126 -0.00123 -0.00117 -0.00104 0.00008 -0.00001 0.00055 0.00015 0.00005 0.00061 0.00000 -0.00010 0.00047 -0.00017 -0.00012 0.00013 -0.00011 0.00013 -0.00006 0.00002 0.00022 0.00016 -0.00025 -0.00018 0.00023 0.00014 -0.00011 0.00003 0.00000 0.00014 -0.00003 0.00016 0.00005 0.00004 -0.00006 0.00008 0.00013 0.00013 0.00021 0.00004 0.00006 -0.00015 0.00034 0.00011 -0.00044 0.00008 -0.00003 0.00034 0.00090 -0.00040 -0.00024 -0.00056 0.00037 -0.00034 -0.00007 0.00021 0.00032 -0.00051 0.00002 -0.00021 0.00001 -0.00030 0.00039 0.00012 -0.00021 0.00061 0.00016 -0.00011 -0.00004 -0.00044 0.00018 -0.00037 0.00020 0.00002 -0.00003 0.00027 -0.00010 -0.00013 -0.00003 -0.00417 -0.00408 -0.00387 0.00569 0.00544 0.00628 -0.00029 -0.00002 -0.00129 -0.00156 -0.00159 -0.00121 -0.00148 -0.00151 -0.00108 -0.00135 -0.00137 0.00036 0.00032 0.00003 0.00041 0.00037 0.00007 -0.00001 -0.00005 -0.00035 -0.00027 0.00001 -0.00031 -0.00003 -0.00021 0.00006 0.00296 0.00242 0.00244 0.00285 0.00231 0.00233 0.00392 0.00338 0.00341 0.00268 0.00281 0.00275 0.00260 0.00273 0.00268 0.00174 0.00188 0.00182 -0.00017 -0.00003 -0.00015 -0.00052 -0.00038 -0.00050 -0.00071 -0.00058 -0.00070 -0.00009 -0.00012 0.00031 -0.00011 0.00033 -0.00002 0.00006 0.00065 -0.00010 -0.00077 -0.00011 0.00009 0.00011 -0.00014 -0.00003 -0.00005 0.00016 -0.00007 0.00016 0.00006 -0.00002 -0.00012 0.00013 0.00008 0.00005 0.00067 -0.00001 0.00058 -0.00090 0.00070 -0.00002 -0.00103 0.00067 0.00036 0.00022 0.00059 -0.00068 0.00006 -0.00054 0.00034 -0.00011 -0.00021 -0.00009 0.00063 -0.00059 0.00036 -0.00035 0.00028 -0.00069 0.00034 0.00007 -0.00017 0.00112 0.00007 -0.00036 -0.00016 -0.00055 0.00003 -0.00025 0.00020 0.00015 0.00000 0.00019 -0.00011 0.00023 -0.00046 -0.00748 -0.00766 -0.00695 0.00481 0.00480 0.00567 0.00024 -0.00029 -0.00144 -0.00188 -0.00210 -0.00070 -0.00114 -0.00136 -0.00078 -0.00122 -0.00144 0.00015 0.00017 -0.00019 0.00026 0.00029 -0.00008 -0.00059 -0.00056 -0.00093 0.00189 0.00134 0.00132 0.00077 0.00156 0.00101 0.00407 0.00317 0.00322 0.00406 0.00316 0.00320 0.00509 0.00419 0.00423 0.00103 0.00123 0.00129 0.00115 0.00135 0.00142 0.00052 0.00071 0.00078 -0.00009 -0.00005 0.00040 -0.00037 -0.00033 0.00011 -0.00071 -0.00067 -0.00023 2.76571 1.88191 2.76874 1.87202 2.63102 1.88321 2.37204 2.96662 2.99528 2.89945 2.92502 2.92229 2.09569 2.89142 2.09761 2.09174 2.08442 2.08886 2.09235 2.08369 2.08793 2.08312 2.08819 2.08290 1.88823 1.91614 1.90802 1.84451 1.91990 1.87538 1.96481 1.97151 1.88545 2.01231 1.93518 1.79628 1.92933 1.90822 1.87316 1.94155 1.83960 1.92688 1.95818 1.86921 1.92951 1.98542 1.94122 1.90474 1.87054 1.86973 1.88861 1.94540 1.93032 1.92367 1.89860 1.87500 1.88909 2.12881 1.99028 2.16349 1.91230 1.95041 1.90838 1.89333 1.89579 1.90281 2.32553 -1.83234 0.21609 -1.16952 2.98722 0.90322 0.00690 3.11233 2.93408 -1.14021 0.85795 0.83796 3.04685 -1.23817 -1.30343 0.90546 2.90362 -1.17277 0.88318 3.00341 0.87926 2.93522 -1.22775 3.06826 -1.15897 0.96125 3.12824 -0.05035 1.10084 -2.07775 -1.08419 2.02041 -0.99860 1.11555 -3.08525 3.07272 -1.09631 0.98607 1.01436 3.12851 -1.07230 -1.24465 0.86991 2.95820 1.00941 3.12397 -1.07093 3.08912 -1.07950 1.00878 -1.04930 3.13487 1.02661 3.11824 1.01923 -1.08903 1.03295 -1.06606 3.10886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000051 0.007018 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.572076e-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 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 5 23 7 24 10 25 10 6 7 10 8 9 12 11 13 14 15 16 17 18 19 20 21 22 1.4636 0.9959 1.465 0.9907 1.3921 0.9966 1.2552 1.5695 1.5851 1.5347 1.5479 1.5464 1.1089 1.5301 1.11 1.1069 1.1029 1.1054 1.1071 1.1026 1.1049 1.1024 1.105 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 A35 A36 A37 A38 A39 A40 A41 A42 5 7 10 1 1 1 6 6 7 5 5 5 8 8 9 2 2 2 5 5 11 6 6 6 14 14 15 6 6 6 17 17 18 3 3 4 7 7 7 20 20 21 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 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-0.0001|-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 = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 23 23 23 24 24 24 25 25 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 2 2 2 5 5 5 13 13 1 1 1 2 2 2 3 3 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 7 7 7 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 6 7 10 5 11 13 4 5 8 9 12 8 9 12 8 9 12 2 11 13 2 11 13 2 11 13 3 4 3 4 3 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 133.6716 -104.5466 12.779 -67.2841 170.8803 51.4257 0.3816 178.3398 168.1931 -65.2214 49.2777 48.0518 174.6373 -70.8636 -74.6364 51.9491 166.4482 -67.2032 50.593 172.0936 50.3629 168.159 -70.3403 175.8319 -66.3719 55.1287 179.1266 -2.9614 62.9976 -119.0905 -62.2093 115.7027 -57.4488 63.7347 -176.9562 175.8216 -62.9949 56.3142 57.8269 179.0104 -61.6805 -71.3722 49.7721 169.4181 57.7686 178.9129 -61.4412 176.9639 -61.8919 57.7541 -60.1158 179.6175 58.7974 178.6835 58.4168 -62.4032 59.2246 -61.0422 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 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 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,2,3,4,1/E:(1,2)/CRV:6.3,10.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s7;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901125 0.000000 3.530087 4.120793 0.000000 2.675940 4.806547 2.267670 0.000000 1.436528 2.439913 2.393370 2.447902 0.000000 2.399870 2.926325 3.235170 3.312010 1.558808 0.000000 2.415753 1.432736 2.758782 3.627569 1.551409 2.615391 0.000000 3.799927 3.627692 3.184526 3.999535 2.602446 1.531475 3.229350 0.000000 2.807599 4.283759 4.061582 3.327130 2.577819 1.538069 3.966843 2.502365 0.000000 2.349739 3.793716 1.356067 1.223974 1.529638 2.552270 2.543122 3.107507 3.109961 0.000000 2.870772 2.366582 3.290914 3.937156 2.581805 3.973357 1.526423 4.687304 5.129078 3.103660 0.000000 2.668121 2.520145 4.147857 4.255440 2.164992 1.098045 2.784951 2.131490 2.101571 3.481959 4.157283 0.000000 3.375597 2.042113 2.486452 4.008051 2.199652 2.947674 1.095700 3.007699 4.401449 2.805151 2.142209 3.225203 0.000000 4.156878 3.224623 3.187351 4.509380 2.834646 2.181011 2.894214 1.093918 3.468951 3.427120 4.350698 2.511442 2.380297 0.000000 4.161302 4.422749 2.742901 3.610713 2.929033 2.186026 3.712146 1.094561 2.771153 2.859210 5.016827 3.059520 3.391226 1.774442 0.000000 4.572867 4.303132 4.249712 4.905610 3.541700 2.173946 4.171705 1.095561 2.734035 4.125627 5.670688 2.431834 3.969566 1.763614 1.766490 0.000000 3.144449 4.960668 3.732080 2.725225 2.849479 2.194491 4.348573 2.839640 1.094183 2.799792 5.378140 3.040787 4.695032 3.843970 2.669406 3.198093 0.000000 2.525194 4.407176 4.701620 3.581874 2.871042 2.196035 4.241282 3.465651 1.094172 3.549570 5.216212 2.417539 4.897540 4.328825 3.819358 3.693984 1.778208 0.000000 3.829961 4.911966 4.880099 4.332470 3.525901 2.176717 4.776289 2.669671 1.096211 4.087195 6.057265 2.456731 5.094539 3.689523 2.999845 2.440841 1.764397 1.754165 0.000000 3.882084 2.605713 4.031625 4.981003 3.521981 4.766847 2.162454 5.312136 6.045977 4.084997 1.096029 4.817434 2.446504 4.777307 5.705377 6.253091 6.359260 6.164607 6.905917 0.000000 3.218730 3.341160 2.819657 3.490774 2.860964 4.359862 2.185281 4.961700 5.387588 2.800590 1.093526 4.780412 2.533111 4.690542 5.055488 6.020113 5.415961 5.542065 6.373269 1.772686 0.000000 2.592247 2.623092 4.057126 4.139299 2.874274 4.256334 2.180987 5.251274 5.216289 3.537804 1.095322 4.315007 3.065502 5.060218 5.646610 6.172735 5.526892 5.071267 6.179459 1.751936 1.779969 0.000000 0.971602 3.829088 3.732920 2.290661 1.980676 2.651660 3.258689 4.039665 2.519161 2.400543 3.692178 3.097784 4.115752 4.601266 4.232610 4.746599 2.632992 2.105083 3.576945 4.749046 3.838903 3.406207 0.000000 3.430295 0.972002 4.294443 5.156143 2.729463 2.709419 1.959201 3.113909 4.134847 4.082724 3.189626 2.165747 2.175545 2.616630 4.035333 3.631347 4.886586 4.413897 4.574361 3.379281 4.069259 3.566327 4.265113 0.000000 4.258795 5.084613 0.980951 2.390832 3.268762 4.066297 3.698058 3.928904 4.677896 1.947952 4.024976 5.042173 3.403714 3.998335 3.272467 4.936838 4.146469 5.324119 5.476881 4.740375 3.346584 4.760044 4.309370 5.273587 0.000000 1.2302973 1.0364948 0.8397237 -9.97414 -9.95362 -9.91691 -9.89161 -9.88767 -9.87275 -1.05458 -0.97175 -0.95239 -0.93506 -0.74708 -0.70246 -0.64954 -0.62781 -0.59365 -0.54451 -0.52508 -0.49728 -0.47440 -0.44618 -0.42776 -0.41204 -0.40604 -0.39723 -0.37042 -0.36111 -0.35745 -0.34918 -0.33282 -0.32759 -0.31318 -0.30644 -0.29935 -0.29577 -0.28509 -0.26923 -0.25276 -0.22504 -0.21569 -0.05954 0.02430 0.03237 0.05839 0.09836 0.10804 0.11744 0.11842 0.12487 0.13447 0.13892 0.15093 0.15584 0.16020 0.17430 0.17957 0.18583 0.19373 0.20273 0.21023 0.22410 0.23598 0.23953 0.24966 0.26425 0.27354 0.29288 0.29816 0.31642 0.32629 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0.37302 0.36034 0.44398 0.10803 0.14784 0.04049 0.14454 0.43532 0.02263 0.09346 -0.12560 0.35993 0.23650 -0.27642 0.12227 0.00823 -0.23090 -0.24481 0.14797 -0.05932 -0.01630 -0.39429 0.16411 -0.03411 -0.30425 0.03291 0.07622 0.16167 -0.31045 -0.26486 -0.23520 -0.83633 -0.38021 -0.00571 0.06287 -0.22618 0.18863 -0.10145 -0.25484 0.27973 0.06212 0.31296 -0.03381 -0.12581 0.03756 -1.10736 -0.15188 0.67976 1.11230 0.21418 -0.90404 0.62848 -0.09228 0.38677 -0.23417 -0.51239 -0.29414 0.55661 0.18408 -0.24673 0.02538 0.38275 0.03874 0.41051 0.00626 -0.05000 0.17911 -0.32850 -0.29088 -0.38606 -0.16818 0.05140 -0.19672 -0.33900 -0.23970 0.45481 0.13139 -0.01814 0.07118 0.00332 -0.06490 0.02185 0.01454 0.00900 0.00517 -0.01530 -0.01633 -0.00254 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85949 0.93671 0.93336 1.17380 1.31145 0.98601 0.38132 0.48452 0.25683 1.13232 0.85945 0.94566 0.91283 1.24317 0.97161 1.24235 0.46384 0.20678 0.43594 1.13229 0.85941 0.95030 0.87320 1.25110 1.12803 1.09977 0.48300 0.33023 0.29491 1.13248 0.85919 0.97341 0.84353 1.03420 1.16537 1.19953 0.32557 0.32199 0.36444 1.17444 0.81384 0.74654 0.49448 0.91624 0.87677 0.74118 0.02160 -0.03286 -0.06434 1.17431 0.81405 0.72447 0.56463 0.86370 0.88852 0.87169 0.06602 0.15264 0.03301 1.17440 0.81404 0.74357 0.56991 0.87211 0.75118 0.94320 0.07947 0.02593 0.16810 1.17420 0.81431 0.72415 0.68891 0.92044 0.93028 0.87720 0.22046 0.22657 0.13300 1.17420 0.81427 0.72191 0.70707 0.88223 0.93078 0.91484 0.17532 0.24082 0.20668 1.17458 0.81381 0.81028 0.24420 0.76065 0.91267 0.79172 0.18232 0.14023 0.10724 1.17418 0.81427 0.72635 0.69106 0.88604 0.90379 0.94636 0.16670 0.17822 0.25002 0.51708 0.23923 0.52189 0.24724 0.51813 0.26445 0.51491 0.26021 0.51393 0.26542 0.51454 0.24675 0.51495 0.25110 0.51354 0.26002 0.51222 0.26024 0.51490 0.27399 0.50750 0.22279 0.49018 0.14886 0.50189 0.15884 0.47713 0.14124 -2.1110 0.0562 3.3865 3.9910 -69.9653 -63.7502 -67.0543 5.4900 2.5726 1.9681 -3.0420 3.1730 -0.1311 5.4900 2.5726 1.9681 -2.2536 7.9153 -6.0616 -0.6495 8.6695 2.6753 -4.7609 11.5227 24.6227 -10.5905 -1009.6424 -635.7089 -424.3542 6.0703 -2.7257 -15.0394 47.9332 10.9853 13.0508 -300.4805 -237.2475 -166.1493 -0.4854 -7.1304 -18.5406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,2,3,4,1/E:(1,2)/CRV:6.3,10.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s7;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024969 0.000000 3.683507 4.296240 0.000000 2.697834 4.770697 2.315994 0.000000 1.463601 2.517921 2.456549 2.466257 0.000000 2.417618 2.971124 3.067673 3.571082 1.569525 0.000000 2.499132 1.464991 2.969531 3.485046 1.585086 2.624142 0.000000 3.833976 3.349188 3.099312 4.480140 2.633272 1.547913 3.069583 0.000000 2.948376 4.452276 3.546906 3.600799 2.565841 1.546366 3.985951 2.543658 0.000000 2.416974 3.831064 1.392100 1.255195 1.534731 2.588943 2.524002 3.304383 2.994624 0.000000 2.920151 2.383006 3.678635 3.594866 2.585880 3.971918 1.530149 4.571707 5.149331 3.071696 0.000000 2.461360 2.658546 4.083493 4.343875 2.114097 1.108931 2.855829 2.182224 2.155002 3.460394 4.146554 0.000000 3.424527 2.124328 2.555796 3.789785 2.185664 2.916923 1.110023 2.806118 4.274863 2.678199 2.183563 3.377533 0.000000 4.168429 2.794507 3.466050 4.987837 2.930587 2.236218 2.757655 1.106928 3.533451 3.749758 4.255910 2.562149 2.334186 0.000000 4.274569 4.063795 2.454914 4.219143 2.938049 2.202205 3.427418 1.102942 2.829641 3.066090 4.806411 3.108096 2.918098 1.778867 0.000000 4.582273 4.114856 4.077123 5.379334 3.566878 2.176874 4.081283 1.105416 2.743959 4.273678 5.600064 2.516679 3.865482 1.779652 1.788923 0.000000 3.527577 5.076507 3.054767 3.299002 2.924130 2.206904 4.339865 2.792468 1.107137 2.775510 5.437403 3.093427 4.427741 3.842853 2.627974 3.072317 0.000000 2.544209 4.715505 4.055005 3.427334 2.733478 2.191618 4.259886 3.506435 1.102612 3.159818 5.185984 2.506402 4.772351 4.392468 3.831160 3.766625 1.796778 0.000000 3.858800 5.030938 4.466595 4.697686 3.521568 2.189239 4.802510 2.801895 1.104898 4.065277 6.070535 2.475286 5.039397 3.809449 3.208668 2.544018 1.783180 1.788952 0.000000 3.950524 2.617005 4.407134 4.617718 3.538612 4.775797 2.164731 5.141194 6.077267 4.038512 1.102406 4.873490 2.509197 4.607367 5.387905 6.149430 6.373531 6.194856 6.937996 0.000000 3.226612 3.371986 3.279878 3.014646 2.841398 4.349848 2.194382 4.938009 5.323544 2.734477 1.104953 4.748475 2.555158 4.762652 4.941636 6.017656 5.405656 5.332797 6.337285 1.791284 0.000000 2.589679 2.602328 4.417283 3.811520 2.835668 4.205407 2.161642 5.089806 5.265000 3.514877 1.102179 4.173597 3.089408 4.865896 5.462881 6.039216 5.695526 5.090284 6.168294 1.790393 1.797409 0.000000 0.995929 3.811933 3.690975 2.108411 2.010921 3.159850 3.031983 4.528883 3.416624 2.307880 3.077711 3.390953 3.881308 4.918128 4.779205 5.327663 3.765916 2.869027 4.415635 4.164524 3.068877 2.710258 0.000000 3.453474 0.990689 4.399376 5.170724 2.760851 2.667144 2.026935 2.738674 4.180290 4.106299 3.260264 2.278163 2.350446 2.088629 3.596175 3.344255 4.841832 4.619350 4.579039 3.488981 4.157269 3.551621 4.334108 0.000000 4.378204 5.229498 0.996563 2.389682 3.315603 3.970578 3.845950 4.006545 4.207441 1.961921 4.311274 5.008901 3.423689 4.411177 3.232764 4.917815 3.524503 4.633024 5.128427 5.018862 3.690159 5.041969 4.189845 5.382449 0.000000 1.1772352 1.0521037 0.8215266 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= 137 137 137 137 137 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 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= 4465 NPrTT= 22428 LenC2= 4331 LenP2D= 15316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.82D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -574.968111475741 -575.088670970827 -0.120559495086 -575.213268925496 -0.124597954670 -574.263889332442 0.949379593054 -575.207274006319 -0.943384673876 -575.316685095626 -0.109411089308 -575.317531867231 -0.000846771605 -575.317876039778 -0.000344172547 -575.317899106486 -0.000023066707 -575.317858968394 0.000040138092 -575.317858617475 0.000000350919 -575.317859246304 -0.000000628829 -575.317859305553 -0.000000059250 -575.317859334165 -0.000000028612 -575.317859334849 -0.000000000684 -575.317859334873 -0.000000000025 -575.317859334873 0.000000000000 -575.317859335 17 5.733195756768e+02 -2.784781896380e+03 9.176744485759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.30545124e-01 2.21022317e-02 1.33235885e+00 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 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027147655 -0.010516940 -0.014600364 0.014541425 -0.014320110 -0.013521611 0.009355712 -0.002974162 0.027391388 -0.021042713 0.026349467 -0.026577413 -0.009954256 0.004898893 -0.004787483 -0.011206165 -0.006584267 0.007710118 0.007206658 0.007402036 0.000428739 0.002792050 0.000392009 0.002778687 -0.000626051 0.002552561 -0.001597837 0.011036110 -0.027123216 0.010995863 0.002547250 0.000721533 -0.003782105 0.009898071 -0.002569969 -0.003857469 -0.008337531 0.008108409 0.007781634 0.005038353 0.000283173 0.007133535 -0.002237002 0.005335961 0.003643303 -0.003633312 -0.004748078 -0.000186936 -0.004012397 0.007106752 0.000635279 0.001246949 -0.000312953 -0.006241688 -0.002700225 -0.004167281 0.002484952 0.002557966 -0.002205522 0.005388274 -0.002176323 0.006477621 0.001307554 -0.004333206 -0.000838083 -0.004948601 -0.012465759 0.010295566 -0.007043290 -0.006198754 -0.015255712 0.006638130 -0.004444503 0.011692311 0.002827342 0.027391388 0.009928044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.331821664964 -575.331897639299 -0.000075974336 -575.331895254286 0.000002385013 -575.331898831232 -0.000003576946 -575.331947030233 -0.000048199001 -575.331946890279 0.000000139955 -575.331947157801 -0.000000267522 -575.331947265129 -0.000000107328 -575.331947271828 -0.000000006699 -575.331947271942 -0.000000000114 -575.331947271940 0.000000000001 -575.331947271957 -0.000000000017 -575.331947272 12 5.726508112989e+02 -2.769356743084e+03 9.103536883963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.836327 -18.791349 -18.762215 -18.759161 -10.055514 -9.981455 -9.960757 -9.920090 -9.894343 -9.885176 -9.883594 -1.043333 -0.965242 -0.939431 -0.923941 -0.744231 -0.699186 -0.649170 -0.622663 -0.587645 -0.544814 -0.521520 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2.963848 3.085541 2.749044 3.030005 3.008278 3.024194 2.549314 2.899859 2.716377 2.922009 2.721259 2.636246 2.868447 2.626028 2.712738 2.671570 2.780580 3.155534 2.761270 2.671882 2.738492 3.099368 4.815654 4.865317 5.184445 5.249511 57.410324 57.405779 57.411048 57.391624 57.398124 57.387827 57.375148 105.853815 105.847997 105.841219 105.842710 5.726508112989D+02 PT1516.700S Sat Sep 9 14:35:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C H H H H H H H H H H H H H H -0.455749 -0.413956 -0.402238 -0.219714 0.312127 -0.153050 -0.141906 -0.709520 -0.768132 0.062303 -0.736995 0.243690 0.230876 0.217416 0.224882 0.220654 0.238711 0.233953 0.226440 0.227541 0.211108 0.269709 0.360953 0.339271 0.381627 0.00000 -9.98146 -9.96076 -9.92009 -9.89434 -9.88518 -9.88359 -1.04333 -0.96524 -0.93943 -0.92394 -0.74423 -0.69919 -0.64917 -0.62266 -0.58765 -0.54481 -0.52152 -0.48283 -0.47050 -0.44626 -0.43422 -0.41380 -0.39777 -0.39172 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0.00036 -0.06636 -0.01372 0.02657 -0.02040 0.02758 -0.00841 1.23379 -0.33792 0.11793 0.46025 0.45666 -0.55345 0.01313 -0.28059 0.20197 0.08495 0.13320 0.02200 0.16984 -0.13263 -0.03077 0.16402 0.07284 -0.27168 0.07086 0.02029 0.03089 -0.17937 -0.48455 0.27792 0.08067 0.12470 -0.14576 0.10850 0.20064 -0.13880 -0.14520 -0.56368 -0.21676 -0.36442 -0.23951 0.08606 0.67898 0.25649 0.22602 -0.22907 0.06057 -0.24754 -0.18975 -0.15752 -0.12714 0.10380 -0.28521 -0.11641 -0.02904 -0.23818 -1.18461 -0.89252 0.48523 -0.56945 -0.70531 0.36662 -0.57570 -0.38829 -0.54524 0.35477 -0.57260 0.38999 -0.01098 -0.06336 -0.03580 0.02041 -0.05904 0.21515 0.44609 -0.08040 -0.18320 -0.03286 -0.38922 -0.51086 0.29917 -0.04281 -0.29453 -0.00891 0.32761 -0.09826 0.47114 0.07917 -0.01290 0.06264 0.00108 -0.06527 -0.01379 0.02285 0.03271 0.00354 -0.01030 -0.00991 -0.00020 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85942 0.94190 0.93425 1.34591 1.11955 0.97669 0.53353 0.34461 0.27392 1.13237 0.85942 0.94758 0.92079 1.18640 0.96364 1.28276 0.43606 0.22443 0.47070 1.13236 0.85935 0.95371 0.88879 1.24429 1.11062 1.09262 0.48649 0.32504 0.31603 1.13254 0.85914 0.97492 0.86322 1.04485 1.15508 1.17346 0.38545 0.30935 0.34997 1.17450 0.81383 0.74418 0.50454 0.90290 0.86477 0.73624 0.04237 0.01100 -0.04278 1.17436 0.81411 0.72439 0.57688 0.85692 0.87313 0.87372 0.05974 0.14377 0.01318 1.17448 0.81406 0.74135 0.57400 0.86594 0.72881 0.93529 0.07480 0.01885 0.17456 1.17424 0.81432 0.72189 0.71042 0.91287 0.92999 0.86758 0.21440 0.24282 0.13679 1.17424 0.81429 0.72280 0.71338 0.86743 0.91484 0.92752 0.15331 0.20590 0.23469 1.17467 0.81382 0.80856 0.29024 0.72159 0.92008 0.78136 0.19688 0.13016 0.09151 1.17420 0.81428 0.72419 0.70383 0.88719 0.90119 0.93700 0.17446 0.18390 0.24272 0.51147 0.23860 0.51610 0.25523 0.51568 0.27622 0.50829 0.23982 0.50960 0.27142 0.51124 0.28130 0.50799 0.23493 0.51077 0.27418 0.50872 0.25529 0.51068 0.27565 0.50489 0.23674 0.47478 0.16467 0.49020 0.17033 0.46990 0.14230 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 O O O O C C C C C C C H H H H H H H H H H H H H H -0.462104 -0.424152 -0.409300 -0.247993 0.248437 -0.110208 -0.102145 -0.725328 -0.728394 0.071112 -0.742953 0.249934 0.228667 0.208094 0.251890 0.218981 0.207458 0.257082 0.215056 0.235991 0.213668 0.258375 0.360552 0.339474 0.387807 0.00000 -7.07127914e-01 3.80229878e-01 1.21352293e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7973 0.9664 3.0845 3.6984 -69.5978 -64.4956 -68.7426 4.3086 -0.4361 1.1196 -1.9858 3.1164 -1.1306 4.3086 -0.4361 1.1196 -4.2394 8.5513 -1.2980 -9.0402 17.0665 2.5364 2.7508 13.1461 25.3134 -9.7445 -997.7238 -683.9474 -441.1320 8.9489 7.4740 -26.8550 89.7544 8.4749 34.5207 -293.2709 -235.7048 -183.9067 19.2847 -10.4308 -12.3987 0 -575.3319473 3.67E-9 9.954E-5 -1.4764094,2.3169901,-0.8405806,3.2033466,-0.324202,0.8324178 C01[X(C7H14O4)] -0.7071279 0.3802299 1.2135229 @ 0.000111761 -0.000036846 0.000044695 -0.000027213 -0.000039922 0.000154246 -0.000004362 0.000010992 0.000101724 0.000006611 0.000107301 -0.000053986 0.000145838 0.000515757 -0.000023229 -0.000037277 -0.000004404 0.000243693 -0.000087015 0.000003313 -0.000109501 -0.000051764 -0.000145946 -0.000145501 0.000126298 -0.000097696 -0.000019849 -0.000052811 -0.000367935 -0.000112273 -0.000046421 -0.000098761 0.000089554 -0.000065891 -0.000058444 -0.000042437 0.000085270 0.000039590 0.000010856 0.000009904 0.000044156 0.000031177 0.000008690 0.000046739 0.000032817 0.000014279 0.000003271 0.000003248 -0.000030063 0.000054818 0.000043645 -0.000085056 -0.000005577 -0.000020183 -0.000025673 0.000002567 -0.000028238 -0.000018231 0.000036419 -0.000027013 0.000005686 0.000058356 -0.000002888 0.000019081 0.000014138 -0.000059018 -0.000029576 -0.000035002 -0.000012705 0.000026521 -0.000013293 -0.000109636 0.000001415 -0.000033589 0.000010805 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,2,3,4,1/E:(1,2)/CRV:6.3,10.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s7;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000167624 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:8,9,11,6,7,10,5,2,3,4,1/E:(1,2)/CRV:6.3,10.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s7;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8581.inp" -scrdir="/scratch/" chk=000167624-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167624 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 16 16 16 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000642 0.000116 0.034885 0.009139 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.650647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.0202948797 138 320 138 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,2,3,4,1/E:(1,2)/CRV:6.3,10.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s7;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.024968 0.000000 3.683506 4.296240 0.000000 2.697834 4.770697 2.315994 0.000000 1.463601 2.517921 2.456549 2.466257 0.000000 2.417619 2.971124 3.067672 3.571082 1.569525 0.000000 2.499131 1.464991 2.969531 3.485046 1.585086 2.624142 0.000000 3.833976 3.349188 3.099312 4.480140 2.633272 1.547912 3.069583 0.000000 2.948376 4.452277 3.546905 3.600799 2.565842 1.546366 3.985951 2.543658 0.000000 2.416974 3.831065 1.392099 1.255195 1.534732 2.588943 2.524003 3.304383 2.994624 0.000000 2.920151 2.383006 3.678635 3.594866 2.585881 3.971918 1.530150 4.571707 5.149332 3.071696 0.000000 2.461360 2.658546 4.083492 4.343875 2.114097 1.108931 2.855829 2.182224 2.155003 3.460395 4.146554 0.000000 3.424526 2.124328 2.555796 3.789785 2.185663 2.916922 1.110023 2.806118 4.274862 2.678199 2.183563 3.377532 0.000000 4.168429 2.794508 3.466050 4.987837 2.930588 2.236218 2.757655 1.106928 3.533452 3.749758 4.255910 2.562148 2.334186 0.000000 4.274568 4.063796 2.454914 4.219143 2.938049 2.202204 3.427418 1.102941 2.829640 3.066090 4.806411 3.108095 2.918098 1.778867 0.000000 4.582273 4.114856 4.077123 5.379334 3.566878 2.176874 4.081283 1.105415 2.743959 4.273679 5.600064 2.516679 3.865482 1.779652 1.788923 0.000000 3.527577 5.076507 3.054766 3.299002 2.924131 2.206905 4.339865 2.792469 1.107137 2.775510 5.437404 3.093428 4.427741 3.842854 2.627974 3.072318 0.000000 2.544209 4.715505 4.055005 3.427334 2.733478 2.191618 4.259886 3.506436 1.102613 3.159818 5.185984 2.506402 4.772350 4.392468 3.831160 3.766626 1.796779 0.000000 3.858801 5.030939 4.466595 4.697686 3.521569 2.189239 4.802510 2.801895 1.104898 4.065277 6.070536 2.475287 5.039397 3.809449 3.208668 2.544019 1.783181 1.788953 0.000000 3.950523 2.617005 4.407134 4.617718 3.538611 4.775797 2.164731 5.141194 6.077267 4.038512 1.102405 4.873490 2.509197 4.607367 5.387905 6.149430 6.373531 6.194856 6.937996 0.000000 3.226611 3.371986 3.279878 3.014646 2.841398 4.349848 2.194382 4.938009 5.323543 2.734477 1.104952 4.748475 2.555158 4.762653 4.941636 6.017656 5.405656 5.332797 6.337285 1.791284 0.000000 2.589679 2.602329 4.417283 3.811520 2.835669 4.205408 2.161642 5.089807 5.265001 3.514878 1.102179 4.173597 3.089408 4.865897 5.462882 6.039217 5.695527 5.090284 6.168295 1.790393 1.797409 0.000000 0.995930 3.811933 3.690975 2.108410 2.010921 3.159851 3.031983 4.528884 3.416625 2.307881 3.077711 3.390954 3.881308 4.918128 4.779206 5.327664 3.765917 2.869027 4.415636 4.164524 3.068877 2.710258 0.000000 3.453474 0.990690 4.399375 5.170724 2.760851 2.667144 2.026935 2.738674 4.180290 4.106300 3.260264 2.278162 2.350446 2.088629 3.596175 3.344255 4.841832 4.619350 4.579039 3.488981 4.157270 3.551622 4.334108 0.000000 4.378203 5.229498 0.996563 2.389682 3.315603 3.970577 3.845950 4.006545 4.207440 1.961920 4.311274 5.008900 3.423689 4.411177 3.232763 4.917815 3.524502 4.633024 5.128427 5.018862 3.690159 5.041969 4.189845 5.382449 0.000000 C7H14O4 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 0 148.0725 AuxInfo=1/0/N:8,9,11,6,7,10,5,2,3,4,1/E:(1,2)/CRV:6.3,10.1/rA:25OOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s6;s6;s3s4s5;s7;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1772353 1.0521037 0.8215265 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= 4465 NPrTT= 22428 LenC2= 4331 LenP2D= 15316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.82D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -574.991057285539 -575.105195175680 -0.114137890141 -575.218462496307 -0.113267320628 -574.180884977032 1.037577519276 -575.213382806677 -1.032497829645 -575.330568666443 -0.117185859765 -575.331410351046 -0.000841684603 -575.331912363899 -0.000502012853 -575.331941024715 -0.000028660816 -575.331959195893 -0.000018171178 -575.331958603417 0.000000592476 -575.331959496142 -0.000000892725 -575.331959510187 -0.000000014045 -575.331959549539 -0.000000039352 -575.331959550189 -0.000000000650 -575.331959550214 -0.000000000025 -575.331959550224 -0.000000000010 -575.331959550235 -0.000000000010 -575.331959550 18 5.726507819973e+02 -2.769356753540e+03 9.103537171127e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348519. 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= 9591 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= 5.30D-15 1.28D-09 XBig12= 1.15D+02 4.19D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.30D-15 1.28D-09 XBig12= 4.97D+01 2.13D+00. 75 vectors produced by pass 2 Test12= 5.30D-15 1.28D-09 XBig12= 7.17D-02 3.16D-02. 75 vectors produced by pass 3 Test12= 5.30D-15 1.28D-09 XBig12= 2.02D-05 4.81D-04. 38 vectors produced by pass 4 Test12= 5.30D-15 1.28D-09 XBig12= 1.90D-09 3.52D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.28D-09 XBig12= 6.31D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.847 0.989 95.994 -1.995 -2.150 83.231 127.600 -4.535 169.279 -9.461 -10.507 150.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.300S Sat Sep 9 14:39:45 2017 -18.83633 -18.79135 -18.76221 -18.75916 -10.05551 -9.98146 -9.96076 -9.92009 -9.89434 -9.88518 -9.88359 -1.04333 -0.96524 -0.93943 -0.92394 -0.74423 -0.69919 -0.64917 -0.62266 -0.58765 -0.54481 -0.52152 -0.48283 -0.47050 -0.44626 -0.43422 -0.41381 -0.39777 -0.39172 -0.37105 -0.36260 -0.34902 -0.34112 -0.33680 -0.32787 -0.31160 -0.30451 -0.29853 -0.29700 -0.28806 -0.28068 -0.25825 -0.23808 -0.21220 -0.07464 0.01368 0.03197 0.05186 0.09856 0.10489 0.10769 0.11241 0.12275 0.12712 0.13497 0.14184 0.14659 0.15409 0.16646 0.16928 0.17694 0.19045 0.19193 0.20566 0.21698 0.21807 0.22682 0.23763 0.26447 0.26698 0.27940 0.29029 0.31508 0.32782 0.34272 0.35496 0.36302 0.37551 0.39199 0.40308 0.41783 0.44127 0.45078 0.46880 0.48230 0.50548 0.52131 0.55078 0.57131 0.58876 0.63048 0.63456 0.64993 0.67734 0.69968 0.74540 0.79531 0.80874 0.82509 0.84350 0.85980 0.88683 0.90399 0.91794 0.95506 0.96388 0.97940 0.99716 1.00809 1.05061 1.08356 1.09510 1.10056 1.11495 1.14002 1.15968 1.16286 1.19154 1.22436 1.24849 1.28994 1.29963 1.40742 1.61290 1.69208 1.72460 1.80802 22.36466 22.51529 22.56729 22.62248 22.64260 22.64924 22.66737 41.44053 41.51316 41.52809 41.57502 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 O O O O C C C C C C C H H H H H H H H H H H H H H -0.462055 -0.424138 -0.409325 -0.248014 0.248014 -0.110069 -0.101957 -0.725326 -0.728459 0.071242 -0.742888 0.249914 0.228647 0.208077 0.251901 0.218984 0.207468 0.257098 0.215070 0.235973 0.213637 0.258360 0.360565 0.339475 0.387806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.101490 -0.084663 -0.021519 -0.248014 0.248014 0.139846 0.126690 -0.046363 -0.048823 0.071242 -0.034918 0.00000 -7.51861948e-01 1.40133570e-01 1.23783733e+00 8.98466323e+01 9.89442905e-01 9.59940399e+01 -1.99546810e+00 -2.15049443e+00 8.32309812e+01 -17.6375 -0.0012 -0.0008 -0.0007 5.4845 14.6305 62.6287 69.0049 115.1845 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 62.4695 68.6189 115.1514 148.1456 166.1195 198.9760 205.5344 218.7303 239.1835 275.4528 288.1918 309.9109 313.5810 341.0764 383.3685 397.9339 425.6290 445.5814 485.5746 538.9393 592.1898 629.8413 688.4255 700.3866 869.5208 879.8143 914.6692 927.2868 952.1435 973.3138 989.8977 1041.4826 1055.1353 1083.2747 1110.9640 1142.0497 1154.8612 1186.5675 1240.6635 1276.0464 1298.4216 1314.1546 1320.9162 1357.9774 1368.5591 1382.6611 1391.4585 1407.2802 1457.0646 1468.5971 1472.6519 1478.9587 1485.4581 1496.2852 1623.1207 2974.2684 2978.0856 2980.9710 2991.7312 2999.2030 3060.2087 3069.1335 3095.0125 3097.4500 3100.3648 3115.2306 3479.6671 3498.6783 3561.8837 8.4277 2.7119 3.0148 3.7772 3.6332 1.2104 1.2688 2.0173 1.1613 3.6825 3.8083 2.7593 1.3549 2.0355 3.2751 1.7521 2.8322 2.9448 2.8463 3.2696 1.6071 2.7310 3.6639 3.5925 2.6976 2.5214 2.4446 1.2355 1.6303 1.9726 2.6187 2.6453 2.1231 2.0001 2.2333 1.9615 2.5832 2.0130 1.2471 1.6679 1.4614 1.3559 1.4098 1.4103 1.5232 1.2055 1.3183 1.2024 1.0440 1.0441 1.0511 1.0490 1.0498 1.0554 8.5872 1.0681 1.0472 1.0468 1.0802 1.0376 1.0961 1.0981 1.0982 1.0981 1.0988 1.1005 1.0652 1.0640 1.0655 0.0194 0.0075 0.0236 0.0488 0.0591 0.0282 0.0316 0.0569 0.0391 0.1646 0.1864 0.1561 0.0785 0.1395 0.2836 0.1635 0.3023 0.3445 0.3954 0.5595 0.3321 0.6383 1.0231 1.0383 1.2017 1.1499 1.2050 0.6259 0.8708 1.1010 1.5119 1.6905 1.3926 1.3828 1.6240 1.5074 2.0298 1.6699 1.1310 1.6001 1.4516 1.3796 1.4493 1.5323 1.6809 1.3579 1.5038 1.4030 1.3059 1.3268 1.3431 1.3519 1.3648 1.3922 13.3292 5.5668 5.4721 5.4808 5.6965 5.4989 6.0476 6.0944 6.1980 6.2075 6.2231 6.2922 7.5989 7.6733 7.9650 0.7010 1.5051 1.0601 1.1167 0.7898 4.3354 3.5754 0.8394 1.7610 15.4032 31.3689 24.1802 82.5857 59.9684 28.2047 17.7673 36.9176 6.6752 3.9722 10.0694 67.3100 64.9302 6.1479 57.1401 3.0786 29.2180 18.2350 2.6672 30.7186 82.9383 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