Gaussian 09 GINC-KIMIK2033 CBGUSER 000092345 EM64L-G09RevD.01 20-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 168.10519999999997 0 1 AuxInfo=1/0/N:8,13,6,7,10,11,4,12,5,9,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s4;s2;s6s9;s7s9;s2s3;s12;s4;s6;s7;s8;s8;s8;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6028.inp" -scrdir="/scratch/" chk=000092345.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 000092345 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 13 4 22 9 12 12 5 8 14 6 7 10 15 11 16 17 18 19 10 11 20 21 13 23 24 25 1.4325 0.9725 1.3611 1.4046 1.2239 1.4911 1.5318 1.0964 1.395 1.3949 1.3949 1.0867 1.3948 1.0865 1.0954 1.0948 1.0957 1.3949 1.3949 1.0867 1.0866 1.5 1.0928 1.0938 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 8 4 4 6 5 5 10 5 5 11 4 4 4 17 17 18 2 2 10 6 6 9 7 7 9 2 2 3 12 12 12 23 23 24 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 12 5 8 14 8 14 14 6 7 7 10 15 15 11 16 16 17 18 19 18 19 19 10 11 11 9 20 20 9 21 21 3 13 13 23 24 25 24 25 25 108.0899 114.1144 110.0196 108.5394 106.5964 112.767 110.5663 108.1331 120.032 119.9748 119.9932 120.0051 120.8814 119.1135 120.0033 121.1478 118.8461 111.9554 111.456 109.896 108.662 106.1503 108.5271 119.9706 120.0304 119.999 119.9954 119.6328 120.3719 120.004 119.6333 120.3626 125.757 110.0326 124.2103 109.7314 109.3827 109.726 108.631 110.664 108.6765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 12 12 9 9 1 1 8 8 14 14 1 1 1 5 5 5 14 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 2 2 11 11 2 2 10 10 2 2 2 3 3 3 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 4 4 4 9 9 12 12 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 5 8 14 10 11 3 13 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 10 15 10 15 11 16 11 16 9 20 9 20 9 21 9 21 6 20 6 20 7 21 7 21 23 24 25 23 24 25 44.4634 168.2849 -75.4527 90.0075 -90.034 -0.1101 -179.9972 -116.9487 63.0184 121.7247 -58.3081 0.5288 -179.5041 -56.5545 -178.5013 61.1456 65.6089 -56.3379 -176.691 -171.8213 66.2319 -54.1212 179.9864 -0.0269 0.0192 -179.994 -179.9717 -0.59 -0.0046 179.3771 -0.0206 179.9511 179.9924 -0.0359 -0.0087 179.8965 -179.4045 0.5006 179.966 -0.0056 0.0074 -179.9642 -179.9513 0.1442 0.0073 -179.8972 -60.5819 -179.6585 61.2127 119.5289 0.4523 -118.6765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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= 5253 NPrTT= 26874 LenC2= 4822 LenP2D= 16548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.80D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00231 0.00342 0.00613 0.01006 0.01670 0.01790 0.02125 0.02155 0.02165 0.02169 0.02181 0.02191 0.02386 0.02835 0.04378 0.04921 0.05597 0.05686 0.06444 0.07175 0.07414 0.08161 0.14871 0.15180 0.15789 0.15938 0.15984 0.16031 0.16101 0.16150 0.16230 0.16470 0.16698 0.17947 0.19064 0.21280 0.21909 0.23157 0.23850 0.24177 0.25387 0.26551 0.29785 0.31896 0.33319 0.34087 0.34188 0.34294 0.34401 0.34426 0.34620 0.34632 0.34856 0.35197 0.35281 0.35433 0.36315 0.39366 0.42285 0.42573 0.44931 0.46350 0.46882 0.47236 0.48253 0.53052 0.67203 0.94539 RFO step: Lambda=-7.35525241D-08. 1 2 3 0.00128902 0.00000194 0.00000000 0.00000170 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.79778 1.87372 2.70491 2.66845 2.35764 2.88472 2.90431 2.10228 2.67206 2.68286 2.67265 2.07367 2.65875 2.06957 2.08594 2.08617 2.08535 2.67221 2.67272 2.05963 2.06787 2.85874 2.08638 2.07734 2.08500 1.89646 2.18668 1.94588 1.83318 1.91251 1.97125 1.89670 1.90305 2.11091 2.10169 2.07050 2.12690 2.08623 2.07005 2.10415 2.08124 2.09776 1.92217 1.93103 1.91837 1.89467 1.89360 1.90338 2.19667 1.97286 2.11365 2.06256 2.11362 2.10700 2.08858 2.12064 2.07397 2.17873 1.89773 2.20672 1.92047 1.91189 1.92447 1.91433 1.87239 1.91999 0.93931 3.08001 -1.16114 0.00305 -3.13456 0.00199 3.14003 -2.42223 0.73448 1.80156 -1.32492 -0.31251 2.84420 -1.07497 3.11350 1.01040 1.04927 -1.04545 3.13464 -3.12345 1.06502 -1.03809 -3.11697 0.02569 0.00977 -3.13076 3.12038 -0.03055 -0.00644 3.12581 -0.00600 -3.14154 3.13454 -0.00100 -0.00042 3.13991 -3.13259 0.00774 -3.13847 -0.00291 -0.00116 3.13440 -3.14105 0.00177 0.00431 -3.13605 -1.08184 3.09553 0.98014 2.05614 -0.04968 -2.16507 0.00001 -0.00001 -0.00010 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00004 0.00000 0.00008 0.00004 -0.00004 -0.00006 0.00003 -0.00002 -0.00006 0.00008 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00009 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00017 -0.00003 -0.00032 0.00016 0.00015 -0.00015 0.00000 -0.00003 0.00003 0.00002 -0.00011 0.00009 -0.00001 -0.00010 0.00011 -0.00010 0.00008 -0.00007 0.00009 0.00000 0.00000 -0.00003 -0.00011 0.00013 -0.00010 0.00016 -0.00006 -0.00008 0.00016 -0.00008 -0.00016 -0.00009 0.00024 0.00008 0.00022 -0.00014 0.00005 -0.00005 -0.00016 -0.00214 -0.00186 -0.00221 -0.00201 -0.00172 0.00022 0.00034 0.00053 0.00075 0.00034 0.00057 0.00032 0.00055 0.00099 0.00090 0.00089 0.00127 0.00118 0.00117 0.00146 0.00136 0.00135 0.00002 0.00007 -0.00021 -0.00016 -0.00013 0.00000 0.00010 0.00022 0.00006 -0.00019 0.00001 -0.00024 0.00016 0.00014 0.00004 0.00002 0.00052 0.00077 0.00020 0.00045 -0.00059 -0.00057 -0.00031 -0.00030 0.00218 0.00193 0.00208 0.00230 0.00205 0.00220 -0.00012 -0.00003 -0.00020 -0.00004 -0.00003 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00005 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00005 0.00009 0.00000 0.00000 0.00010 0.00002 -0.00009 -0.00008 0.00005 -0.00010 0.00010 0.00000 0.00001 0.00003 -0.00004 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00005 0.00000 0.00004 0.00008 -0.00012 0.00005 -0.00003 -0.00002 0.00010 -0.00001 -0.00009 0.00008 0.00000 -0.00008 0.00014 -0.00007 -0.00010 0.00021 -0.00005 -0.00012 -0.00041 -0.00045 -0.00033 -0.00048 0.00003 0.00036 0.00073 -0.00060 -0.00087 -0.00067 -0.00094 -0.00062 -0.00089 0.00037 0.00035 0.00033 0.00039 0.00037 0.00035 0.00026 0.00025 0.00022 -0.00008 -0.00014 0.00018 0.00012 0.00017 0.00031 -0.00009 0.00005 -0.00006 0.00004 0.00000 0.00010 -0.00012 -0.00006 -0.00026 -0.00020 0.00040 0.00030 -0.00015 -0.00025 -0.00025 -0.00030 0.00024 0.00019 0.00269 0.00238 0.00264 0.00306 0.00276 0.00302 -0.00008 -0.00003 -0.00011 0.00000 -0.00007 -0.00004 0.00007 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00000 0.00000 -0.00012 -0.00004 -0.00003 0.00008 0.00008 -0.00002 0.00017 0.00007 -0.00030 0.00008 0.00006 -0.00010 -0.00010 0.00007 0.00004 0.00003 -0.00008 0.00005 -0.00006 -0.00006 0.00012 -0.00012 0.00008 -0.00002 0.00011 -0.00005 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00013 -0.00009 0.00002 0.00015 -0.00017 -0.00008 -0.00008 0.00016 0.00022 0.00015 -0.00024 0.00025 -0.00010 -0.00029 -0.00255 -0.00231 -0.00254 -0.00249 -0.00169 0.00059 0.00107 -0.00007 -0.00011 -0.00033 -0.00037 -0.00030 -0.00034 0.00136 0.00125 0.00121 0.00166 0.00155 0.00151 0.00172 0.00161 0.00158 -0.00006 -0.00007 -0.00003 -0.00004 0.00004 0.00030 0.00001 0.00027 0.00000 -0.00015 0.00001 -0.00014 0.00004 0.00008 -0.00022 -0.00018 0.00092 0.00107 0.00006 0.00021 -0.00084 -0.00087 -0.00008 -0.00011 0.00486 0.00432 0.00473 0.00536 0.00481 0.00522 2.79770 1.87368 2.70480 2.66845 2.35757 2.88468 2.90438 2.10227 2.67202 2.68292 2.67263 2.07367 2.65871 2.06955 2.08593 2.08616 2.08534 2.67222 2.67279 2.05963 2.06787 2.85862 2.08635 2.07730 2.08508 1.89654 2.18666 1.94606 1.83325 1.91221 1.97132 1.89676 1.90295 2.11081 2.10175 2.07053 2.12693 2.08615 2.07010 2.10409 2.08118 2.09788 1.92204 1.93111 1.91834 1.89478 1.89355 1.90338 2.19668 1.97283 2.11366 2.06251 2.11375 2.10691 2.08860 2.12079 2.07380 2.17866 1.89764 2.20688 1.92068 1.91204 1.92423 1.91458 1.87229 1.91971 0.93676 3.07770 -1.16368 0.00056 -3.13625 0.00257 3.14111 -2.42230 0.73437 1.80123 -1.32528 -0.31281 2.84386 -1.07361 3.11475 1.01161 1.05093 -1.04390 3.13615 -3.12173 1.06663 -1.03651 -3.11703 0.02561 0.00974 -3.13079 3.12042 -0.03024 -0.00644 3.12608 -0.00600 3.14149 3.13454 -0.00114 -0.00037 3.13999 -3.13281 0.00756 -3.13755 -0.00184 -0.00110 3.13461 3.14130 0.00090 0.00423 -3.13616 -1.07697 3.09985 0.98487 2.06150 -0.04487 -2.15985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.005734 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.008117e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 13 4 22 9 12 12 5 8 14 6 7 10 15 11 16 17 18 19 10 11 20 21 13 23 24 25 1.4805 0.9915 1.4314 1.4121 1.2476 1.5265 1.5369 1.1125 1.414 1.4197 1.4143 1.0973 1.4069 1.0952 1.1038 1.104 1.1035 1.4141 1.4143 1.0899 1.0943 1.5128 1.1041 1.0993 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 9 1 1 1 5 5 8 4 4 6 5 5 10 5 5 11 4 4 4 17 17 18 2 2 10 6 6 9 7 7 9 2 2 3 12 12 12 23 23 24 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 22 12 12 9 9 1 1 8 8 14 14 1 1 1 5 5 5 14 14 14 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 2 2 11 11 2 2 10 10 2 2 2 3 3 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 4 4 4 9 9 12 12 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 5 8 14 10 11 3 13 6 7 6 7 6 7 17 18 19 17 18 19 17 18 19 10 15 10 15 11 16 11 16 9 20 9 20 9 21 9 21 6 20 6 20 7 21 7 21 23 24 25 23 24 53.8184 176.4717 -66.5287 0.1748 -179.5969 0.1138 179.9107 -138.7836 42.0824 103.2219 -75.9121 -17.9054 162.9606 -61.5914 178.3903 57.8914 60.1187 -59.8997 179.6014 -178.9607 61.0209 -59.478 -178.5893 1.4717 0.5599 -179.3791 178.7847 -1.7502 -0.3692 179.096 -0.3438 180.003 179.5958 -0.0574 -0.024 179.9035 -179.4841 0.4434 -179.821 -0.1665 -0.0664 179.5881 180.031 0.1015 0.247 -179.6824 -61.9846 177.3608 56.1581 117.8082 -2.8464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 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-0.10991 -0.00801 0.27708 -0.03022 0.11013 0.14553 0.09282 0.05265 -0.14816 -0.45944 -0.06474 -0.10546 0.48526 0.16761 -0.02818 0.00282 -0.12606 0.10136 -0.15699 -0.25105 0.13325 0.05071 -0.20755 -0.36780 -0.48943 -0.86924 -0.11864 -0.22843 -0.59213 0.45816 -0.18220 0.10858 0.71855 -0.62291 -0.11662 1.08538 -0.67530 1.33703 -1.32451 -0.07149 -0.06912 0.02685 -0.06345 0.11462 0.32643 -0.01550 -0.06864 -0.07543 -0.09795 -0.01846 0.08872 -0.04544 -0.10516 -0.02591 0.01234 -0.02469 -0.12773 0.00371 0.00824 0.00620 0.00720 -0.00009 -0.00867 0.00123 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85952 0.94305 0.90665 1.20901 0.99352 1.26035 0.42627 0.24333 0.45783 1.13228 0.85935 0.94526 0.89263 1.03144 1.17453 1.26382 0.16151 0.35622 0.44743 1.13252 0.85915 0.97893 0.84353 1.30328 1.07073 1.01433 0.39541 0.25736 0.33617 1.17435 0.81402 0.74313 0.57905 0.90146 0.73466 0.95087 0.09110 0.00866 0.21403 1.17434 0.81394 0.75832 0.36786 0.91683 0.80681 0.89961 -0.13696 0.15100 -0.23681 1.17435 0.81402 0.75167 0.54781 0.92202 0.79890 0.91389 0.12466 0.21388 0.19706 1.17434 0.81400 0.75281 0.53101 0.92639 0.80012 0.90939 0.08569 0.22107 0.13913 1.17421 0.81430 0.72904 0.67354 0.91327 0.91973 0.89543 0.20217 0.21576 0.17299 1.17432 0.81396 0.77312 0.29005 0.77245 0.86590 0.94603 -0.07681 0.12692 -0.06933 1.17434 0.81403 0.75258 0.52418 0.93230 0.80942 0.89831 0.09174 0.22764 0.11990 1.17434 0.81402 0.75211 0.53419 0.92978 0.80036 0.91024 0.06330 0.20704 0.17218 1.17465 0.81403 0.81269 0.22403 0.90049 0.80099 0.74264 0.07615 0.09245 0.13800 1.17413 0.81430 0.72885 0.70424 0.86345 0.95568 0.94505 0.13970 0.21560 0.21142 0.52563 0.27250 0.51963 0.23326 0.51789 0.22225 0.51320 0.25753 0.51190 0.26361 0.51284 0.25076 0.51677 0.23798 0.51669 0.23791 0.49710 0.15696 0.50720 0.24337 0.50776 0.24258 0.50723 0.24362 1.7051 -1.9646 -0.0970 2.6032 -72.3156 -82.1089 -70.4067 1.8627 3.6076 4.1872 2.6281 -7.1652 4.5371 1.8627 3.6076 4.1872 107.6144 1.5567 -2.0721 -0.3877 -33.2656 2.4548 -0.8408 1.6301 -5.8758 10.3887 -3339.0262 -351.1063 -334.1416 107.6644 14.9748 -18.9474 -12.2085 17.3284 11.1103 -707.3426 -617.3905 -110.7715 19.0967 13.5973 -13.5973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:8,13,6,7,10,11,4,12,5,9,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s4;s2;s6s9;s7s9;s2s3;s12;s4;s6;s7;s8;s8;s8;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453678 0.000000 7.712861 2.358605 0.000000 1.480520 5.779014 6.771499 0.000000 2.485596 4.253565 5.340875 1.526528 0.000000 3.701301 3.784337 4.277776 2.559218 1.413993 0.000000 2.943562 3.685615 5.348367 2.557420 1.419707 2.436953 0.000000 2.394656 6.507819 7.557149 1.536893 2.553726 3.520973 3.278629 0.000000 5.096886 1.431378 2.955089 4.355159 2.828801 2.426624 2.439200 5.138455 0.000000 4.874661 2.533746 2.901907 3.870095 2.472039 1.414304 2.841231 4.738428 1.414073 0.000000 4.305344 2.373526 4.336478 3.853020 2.454827 2.812729 1.406948 4.546137 1.414345 2.462984 0.000000 7.577991 1.412082 1.247609 6.779709 5.269976 4.481351 4.946795 7.531068 2.525480 3.075486 3.723727 0.000000 8.812318 2.377916 2.467168 8.116426 6.591213 5.931813 6.056273 8.821823 3.766927 4.545407 4.707527 1.512781 0.000000 2.129181 6.256098 6.893274 1.112478 2.157617 2.638215 3.441626 2.171408 4.831261 4.045831 4.601668 7.090860 8.508915 0.000000 4.016375 4.687635 4.727158 2.762856 2.175584 1.097337 3.433336 3.676833 3.417894 2.165750 3.910038 5.172596 6.671256 2.393361 0.000000 2.666413 4.547964 6.380996 2.751629 2.175826 3.428416 1.095169 3.247639 3.434615 3.936354 2.174561 5.882102 6.871031 3.790585 4.337040 0.000000 2.646202 6.369144 7.709200 2.179056 2.812163 3.966787 3.033623 1.103833 5.089593 4.989111 4.263366 7.510484 8.682599 3.091347 4.374744 2.734984 0.000000 3.376575 6.413881 7.220096 2.185605 2.818299 3.397911 3.673090 1.103954 5.089780 4.539038 4.739212 7.302322 8.623915 2.521806 3.411674 3.882547 1.792419 0.000000 2.611346 7.580636 8.582282 2.176042 3.501280 4.440933 4.253074 1.103519 6.195209 5.735539 5.577625 8.596696 9.903677 2.500526 4.431447 4.083916 1.791376 1.797758 0.000000 5.817565 2.818234 2.225329 4.744795 3.460253 2.186470 3.931131 5.590694 2.182254 1.089910 3.451349 2.822927 4.333247 4.733353 2.502852 5.026242 5.934788 5.258516 6.549456 0.000000 4.989282 2.527698 4.799512 4.743175 3.455326 3.906704 2.187681 5.325529 2.165732 3.442178 1.094269 3.937447 4.593088 5.578110 5.003944 2.529582 4.859893 5.581244 6.330270 4.339392 0.000000 0.991528 6.256124 7.473597 2.028399 2.622981 3.676618 3.021640 3.270046 4.951010 4.743120 4.233676 7.342110 8.557406 2.430648 4.012361 2.868197 3.541765 4.154840 3.542949 5.648449 4.907330 0.000000 8.852231 2.656653 3.159462 8.324687 6.808079 6.270264 6.155417 9.141025 4.028674 4.938816 4.789238 2.156816 1.104066 8.750725 7.066283 6.887372 8.966419 9.069464 10.202567 4.843972 4.535356 8.504100 0.000000 9.696050 3.328179 2.622173 8.925225 7.412700 6.606949 7.005622 9.637442 4.633080 5.193779 5.697653 2.146974 1.099281 9.226883 7.227934 7.871506 9.567225 9.363165 10.713533 4.770349 5.661429 9.427691 1.801372 0.000000 8.986206 2.613985 3.192199 8.286714 6.775469 6.254710 6.108092 8.827193 3.993710 4.926360 4.736842 2.159175 1.103333 8.785347 7.062790 6.834963 8.572730 8.607589 9.926029 4.851115 4.469031 8.829853 1.777637 1.804361 0.000000 2.5228693 0.3243804 0.3043196 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 26874 LenC2= 4773 LenP2D= 16271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.72D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.831787870601 -612.784190140161 0.047597730440 -613.009919887324 -0.225729747163 -612.978698207275 0.031221680048 -613.115421857513 -0.136723650238 -613.144134888195 -0.028713030683 -613.144655793228 -0.000520905033 -613.144791497702 -0.000135704474 -613.144801378458 -0.000009880756 -613.144802686657 -0.000001308198 -613.144834635038 -0.000031948381 -613.144834715941 -0.000000080903 -613.144834724859 -0.000000008919 -613.144834763146 -0.000000038287 -613.144834767403 -0.000000004257 -613.144834767758 -0.000000000355 -613.144834767782 -0.000000000024 -613.144834767775 0.000000000007 -613.144834768 18 6.110809964385e+02 -2.969126922966e+03 9.766214389658e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.70854193e-01 -7.72919905e-01 -3.81584302e-02 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019531933 0.022483295 0.014393851 0.037686460 -0.005340218 0.005200193 -0.020080288 0.022253011 -0.012004355 -0.009643450 -0.017073852 0.001214717 -0.007589964 -0.005258439 -0.004032067 0.003031486 -0.003774898 -0.004328380 0.005316535 0.003882672 0.009602246 -0.005765136 0.004989944 -0.001251636 -0.044338743 -0.001069581 -0.004655871 0.005837175 -0.006244864 -0.009095064 0.000735564 0.004373652 0.010768751 0.033358555 -0.010305250 0.007120767 0.002365661 0.003446835 -0.001134179 0.000718734 -0.010316228 -0.008495278 -0.004383281 -0.001459753 -0.004806304 -0.004957531 0.002370092 0.002417701 0.004223616 0.002629880 0.004591771 0.002120251 -0.005113169 -0.000813742 -0.005813634 0.000121951 -0.002462307 0.005485484 -0.002218464 -0.003074520 0.004859215 0.001247754 0.004374000 0.009266708 0.010452260 -0.008581839 0.002572483 -0.005626244 0.005781748 0.001571401 0.003474883 -0.001604303 0.002954634 -0.007925271 0.000874097 0.044338743 0.010832885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.161517283314 -613.161584812041 -0.000067528727 -613.161585004892 -0.000000192851 -613.161575824834 0.000009180058 -613.161574259854 0.000001564980 -613.161576204074 -0.000001944220 -613.161576189931 0.000000014143 -613.161576229670 -0.000000039739 -613.161576230724 -0.000000001054 -613.161576230801 -0.000000000077 -613.161576230800 0.000000000001 -613.161576231 11 6.102154537675e+02 -2.928400765915e+03 9.568577941971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823586 -18.774118 -18.759624 -10.046181 -9.978386 -9.958981 -9.918264 -9.916232 -9.915839 -9.915733 -9.913921 -9.913288 -9.885325 -1.021784 -0.952070 -0.926634 -0.789642 -0.723128 -0.693877 -0.687392 -0.658436 -0.597198 -0.562091 -0.544862 -0.514163 -0.469412 -0.452648 -0.440348 -0.430252 -0.424178 -0.401286 -0.396660 -0.384394 -0.378640 -0.371884 -0.364804 -0.356041 -0.336361 -0.329562 -0.325438 -0.318184 -0.305978 -0.294082 -0.278290 -0.237318 -0.236644 -0.228247 -0.211112 -0.067844 -0.047616 -0.031519 0.048577 0.055034 0.086872 0.095359 0.106105 0.111554 0.114352 0.127643 0.130472 0.142955 0.147426 0.154537 0.163326 0.167058 0.170951 0.179220 0.182834 0.191958 0.206608 0.221449 0.238816 0.240843 0.244767 0.260222 0.264508 0.267059 0.274495 0.298470 0.304018 0.311294 0.324973 0.335533 0.347864 0.349217 0.357619 0.371093 0.377550 0.381906 0.390140 0.402791 0.406875 0.422337 0.438132 0.443912 0.462566 0.479001 0.482795 0.500296 0.524584 0.540948 0.551620 0.612447 0.619110 0.623317 0.652064 0.681348 0.692253 0.694077 0.715151 0.757145 0.771857 0.791205 0.805477 0.835192 0.856132 0.892970 0.900241 0.925373 0.938744 0.963092 0.994741 1.000363 1.040373 1.044727 1.056412 1.080322 1.087405 1.096618 1.107713 1.129750 1.167424 1.203020 1.233941 1.279970 1.324563 1.389681 1.455382 1.639045 1.642788 1.702871 22.285329 22.361890 22.507492 22.565232 22.582343 22.602282 22.636210 22.644608 22.714519 22.774042 41.492528 41.500594 41.514365 29.115004 29.116843 29.118708 15.958628 15.957419 15.960238 15.954651 15.954168 15.954680 15.954817 15.954697 15.954312 15.956123 2.514639 2.810415 2.512713 1.560962 1.676064 1.555576 1.613149 1.603124 1.669248 1.496753 1.692910 1.424127 1.505017 1.516771 1.532834 1.316443 1.673111 1.311736 1.754910 1.228054 1.206615 1.250150 1.342016 1.486163 1.215593 1.453467 1.944636 1.386068 1.690218 1.803634 2.068692 1.271212 2.354536 1.967492 1.788393 1.990379 1.384302 1.920907 1.684655 2.082064 1.739766 1.367875 1.234893 1.419659 1.413282 1.112979 1.723518 1.658077 1.226340 1.323654 1.425200 1.088783 1.065359 1.511283 1.436054 1.764618 1.240490 1.404112 1.200214 1.366517 1.205076 1.313527 1.203391 1.633261 1.334901 1.531609 1.371584 1.467877 1.486041 1.856903 1.527873 1.989223 1.755097 1.925870 1.827209 2.077517 2.183262 1.800567 1.962010 2.034518 2.161724 1.822893 2.116557 1.921800 2.767331 1.710724 2.444168 2.346364 2.132767 3.121286 2.596915 2.526928 2.147601 2.282900 2.290545 2.679912 2.517839 2.273392 2.392482 2.601113 2.674475 2.980343 3.024784 2.956230 2.812972 2.911931 2.977394 2.937881 2.951780 2.934566 3.042908 2.538886 2.687807 2.894074 2.758103 2.647424 2.603043 2.773588 2.652596 2.572814 2.759664 2.984603 2.816385 2.943992 3.043632 4.947742 4.805193 5.316398 57.408788 57.404748 57.412787 57.408028 57.405793 57.387222 57.383735 57.389955 57.398418 57.383500 105.851339 105.850322 105.842146 6.102154537675D+02 PT4278S 2017-06-20T03:05:50.000+02:00 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 C C C C C C C C C C H H H H H H H H H H H H -0.431826 -0.264480 -0.191395 -0.211326 0.485061 -0.458276 -0.353940 -0.710441 0.383380 -0.344448 -0.357573 0.223882 -0.752424 0.201874 0.247110 0.259852 0.229269 0.224497 0.236396 0.245247 0.245398 0.345940 0.249428 0.249653 0.249142 0.00000 -9.95898 -9.91826 -9.91623 -9.91584 -9.91573 -9.91392 -9.91329 -9.88533 -1.02178 -0.95207 -0.92663 -0.78964 -0.72313 -0.69388 -0.68739 -0.65844 -0.59720 -0.56209 -0.54486 -0.51416 -0.46941 -0.45265 -0.44035 -0.43025 -0.42418 -0.40129 -0.39666 -0.38439 -0.37864 -0.37188 -0.36480 -0.35604 -0.33636 -0.32956 -0.32544 -0.31818 -0.30598 -0.29408 -0.27829 -0.23732 -0.23664 -0.22825 -0.21111 -0.06784 -0.04762 -0.03152 0.04858 0.05503 0.08687 0.09536 0.10610 0.11155 0.11435 0.12764 0.13047 0.14295 0.14743 0.15454 0.16333 0.16706 0.17095 0.17922 0.18283 0.19196 0.20661 0.22145 0.23882 0.24084 0.24477 0.26022 0.26451 0.26706 0.27450 0.29847 0.30402 0.31129 0.32497 0.33553 0.34786 0.34922 0.35762 0.37109 0.37755 0.38191 0.39014 0.40279 0.40687 0.42234 0.43813 0.44391 0.46257 0.47900 0.48279 0.50030 0.52458 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13239 0.85945 0.94681 0.92298 1.23322 0.95448 1.24086 0.47326 0.20825 0.47529 1.13234 0.85934 0.94741 0.89059 0.99136 1.23359 1.21317 0.16691 0.45659 0.38980 1.13254 0.85916 0.97767 0.85695 1.31722 1.01308 1.04691 0.42963 0.35591 0.23845 1.17445 0.81404 0.73954 0.61545 0.86117 0.75922 0.92160 0.09369 0.03548 0.18608 1.17440 0.81398 0.75597 0.40560 0.90414 0.79060 0.89196 -0.14579 0.18739 -0.20971 1.17439 0.81401 0.74907 0.57983 0.91685 0.78426 0.91029 0.09894 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-0.316643 -0.393057 0.257943 -0.749210 0.199472 0.235700 0.271117 0.231624 0.216473 0.236689 0.302618 0.254712 0.339000 0.252494 0.246905 0.252726 0.00000 4.69513720e-01 2.23134790e-01 2.32587318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1934 0.5672 0.5912 1.4475 -74.7837 -75.6214 -76.7932 4.8235 11.3054 -1.1243 0.9491 0.1114 -1.0604 4.8235 11.3054 -1.1243 114.5793 18.4161 14.1156 -4.5431 -5.1331 8.1908 -13.8273 5.5647 1.2393 -2.2100 -3824.0963 -256.3387 -416.0510 168.6408 256.1844 16.6913 -64.1237 129.5798 -49.0184 -680.0800 -763.8502 -119.3398 -68.9041 51.3702 26.5254 0 -613.1615762 5.044E-9 2.311E-5 0.7056032,0.0827905,-0.7883937,3.5861231,8.4052842,-0.835887 C01 [X(C10H12O3)] 0.4695137 0.2231348 0.2325873 @ -0.000014194 0.000014975 -0.000044925 -0.000051868 0.000007552 -0.000019514 0.000005372 -0.000027819 0.000033338 0.000012815 -0.000014161 0.000003694 0.000000783 -0.000004548 0.000019781 -0.000005347 0.000002259 -0.000001501 0.000029849 0.000030931 0.000013768 0.000008265 -0.000008135 -0.000010188 0.000132213 -0.000008261 -0.000018935 -0.000019489 -0.000011125 0.000006523 -0.000055454 0.000009504 0.000000645 -0.000033261 0.000030729 -0.000010122 -0.000010943 0.000029796 -0.000035562 -0.000012701 0.000010626 0.000005771 0.000006403 -0.000010533 -0.000001317 0.000002456 -0.000012082 0.000004336 -0.000008978 0.000008332 0.000004530 -0.000000529 -0.000006091 -0.000001234 -0.000001748 -0.000004265 0.000006845 0.000002914 -0.000002124 -0.000008820 0.000016033 0.000001456 0.000001728 0.000004989 -0.000003134 0.000018259 -0.000007057 -0.000004220 0.000027397 -0.000009907 -0.000002084 -0.000000696 0.000009381 -0.000027577 0.000006200 168.10519999999997 AuxInfo=1/0/N:8,13,6,7,10,11,4,12,5,9,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s4;s2;s6s9;s7s9;s2s3;s12;s4;s6;s7;s8;s8;s8;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000092345 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:8,13,6,7,10,11,4,12,5,9,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s4;s2;s6s9;s7s9;s2s3;s12;s4;s6;s7;s8;s8;s8;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7532.inp" -scrdir="/scratch/" chk=000092345-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 000092345 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000034 0.091630 0.020539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.751954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.1659201280 154 360 154 48 48 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 0 168.10519999999997 AuxInfo=1/0/N:8,13,6,7,10,11,4,12,5,9,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s4;s2;s6s9;s7s9;s2s3;s12;s4;s6;s7;s8;s8;s8;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453678 0.000000 7.712861 2.358606 0.000000 1.480520 5.779013 6.771499 0.000000 2.485596 4.253565 5.340875 1.526528 0.000000 3.701301 3.784338 4.277776 2.559217 1.413993 0.000000 2.943562 3.685615 5.348367 2.557420 1.419707 2.436952 0.000000 2.394655 6.507819 7.557149 1.536893 2.553727 3.520973 3.278630 0.000000 5.096887 1.431378 2.955088 4.355160 2.828801 2.426625 2.439200 5.138456 0.000000 4.874661 2.533746 2.901907 3.870095 2.472038 1.414304 2.841231 4.738428 1.414073 0.000000 4.305345 2.373526 4.336478 3.853020 2.454827 2.812730 1.406948 4.546138 1.414345 2.462984 0.000000 7.577991 1.412082 1.247609 6.779709 5.269976 4.481351 4.946795 7.531068 2.525479 3.075486 3.723726 0.000000 8.812319 2.377917 2.467169 8.116426 6.591213 5.931813 6.056273 8.821824 3.766927 4.545408 4.707527 1.512782 0.000000 2.129181 6.256098 6.893274 1.112478 2.157617 2.638215 3.441626 2.171408 4.831262 4.045831 4.601668 7.090859 8.508915 0.000000 4.016375 4.687635 4.727158 2.762856 2.175584 1.097337 3.433336 3.676834 3.417895 2.165749 3.910038 5.172596 6.671257 2.393361 0.000000 2.666413 4.547963 6.380996 2.751629 2.175826 3.428416 1.095170 3.247639 3.434615 3.936354 2.174562 5.882102 6.871031 3.790584 4.337040 0.000000 2.646201 6.369143 7.709200 2.179056 2.812163 3.966787 3.033622 1.103833 5.089593 4.989110 4.263366 7.510483 8.682599 3.091347 4.374744 2.734984 0.000000 3.376575 6.413880 7.220096 2.185605 2.818300 3.397911 3.673090 1.103954 5.089781 4.539038 4.739213 7.302322 8.623915 2.521806 3.411675 3.882548 1.792419 0.000000 2.611346 7.580636 8.582282 2.176042 3.501281 4.440933 4.253075 1.103520 6.195210 5.735539 5.577625 8.596696 9.903678 2.500527 4.431448 4.083916 1.791376 1.797758 0.000000 5.817565 2.818234 2.225329 4.744795 3.460253 2.186470 3.931131 5.590695 2.182254 1.089910 3.451349 2.822927 4.333247 4.733353 2.502852 5.026242 5.934788 5.258516 6.549456 0.000000 4.989282 2.527697 4.799512 4.743175 3.455326 3.906704 2.187681 5.325529 2.165732 3.442178 1.094268 3.937446 4.593088 5.578110 5.003944 2.529582 4.859892 5.581244 6.330270 4.339392 0.000000 0.991528 6.256124 7.473597 2.028400 2.622981 3.676618 3.021640 3.270045 4.951010 4.743120 4.233677 7.342110 8.557407 2.430648 4.012361 2.868196 3.541765 4.154840 3.542949 5.648449 4.907330 0.000000 8.852232 2.656654 3.159463 8.324688 6.808079 6.270265 6.155417 9.141026 4.028674 4.938816 4.789238 2.156817 1.104066 8.750726 7.066283 6.887372 8.966419 9.069465 10.202568 4.843973 4.535356 8.504101 0.000000 9.696051 3.328180 2.622173 8.925226 7.412700 6.606949 7.005622 9.637443 4.633080 5.193779 5.697653 2.146974 1.099281 9.226883 7.227934 7.871506 9.567225 9.363165 10.713534 4.770350 5.661429 9.427692 1.801373 0.000000 8.986206 2.613985 3.192199 8.286714 6.775469 6.254710 6.108091 8.827194 3.993709 4.926360 4.736841 2.159176 1.103333 8.785346 7.062790 6.834963 8.572729 8.607589 9.926029 4.851115 4.469031 8.829854 1.777638 1.804361 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:8,13,6,7,10,11,4,12,5,9,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CC3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s4;s2;s6s9;s7s9;s2s3;s12;s4;s6;s7;s8;s8;s8;s10;s11;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5228692 0.3243804 0.3043196 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= 5253 NPrTT= 26874 LenC2= 4773 LenP2D= 16271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.72D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.861547414868 -612.795910441800 0.065636973069 -613.027438364817 -0.231527923017 -613.061557352970 -0.034118988153 -613.149999524102 -0.088442171133 -613.160771634665 -0.010772110562 -613.161359451344 -0.000587816679 -613.161469466247 -0.000110014903 -613.161480005631 -0.000010539384 -613.161542855217 -0.000062849585 -613.161542611865 0.000000243352 -613.161543016896 -0.000000405031 -613.161543046909 -0.000000030013 -613.161543071049 -0.000000024140 -613.161543073330 -0.000000002280 -613.161543073376 -0.000000000047 -613.161543073381 -0.000000000005 -613.161543073 17 6.102155346135e+02 -2.928400804410e+03 9.568578065952e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097406. 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= 11935 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= 6.52D-15 1.28D-09 XBig12= 2.95D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 8.26D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.35D-01 5.63D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 9.82D-05 1.09D-03. 48 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.11D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.24D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 6.46D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.250 -0.109 113.118 0.224 -3.013 70.106 279.254 -11.323 247.277 -3.396 -12.497 105.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.900S 2017-06-20T03:09:52.000+02:00 -18.82358 -18.77411 -18.75962 -10.04617 -9.97839 -9.95898 -9.91827 -9.91624 -9.91584 -9.91573 -9.91392 -9.91329 -9.88533 -1.02178 -0.95207 -0.92663 -0.78964 -0.72313 -0.69387 -0.68739 -0.65844 -0.59720 -0.56209 -0.54486 -0.51416 -0.46941 -0.45264 -0.44035 -0.43025 -0.42418 -0.40129 -0.39666 -0.38440 -0.37864 -0.37188 -0.36480 -0.35604 -0.33636 -0.32956 -0.32544 -0.31818 -0.30598 -0.29408 -0.27829 -0.23732 -0.23664 -0.22825 -0.21111 -0.06784 -0.04762 -0.03152 0.04858 0.05503 0.08687 0.09536 0.10610 0.11155 0.11435 0.12765 0.13047 0.14297 0.14742 0.15457 0.16332 0.16707 0.17095 0.17923 0.18284 0.19196 0.20660 0.22144 0.23883 0.24085 0.24477 0.26025 0.26453 0.26708 0.27452 0.29847 0.30404 0.31134 0.32498 0.33553 0.34787 0.34922 0.35761 0.37108 0.37755 0.38190 0.39013 0.40279 0.40685 0.42233 0.43813 0.44389 0.46257 0.47901 0.48278 0.50030 0.52458 0.54097 0.55159 0.61245 0.61909 0.62331 0.65205 0.68134 0.69224 0.69408 0.71515 0.75712 0.77183 0.79122 0.80547 0.83520 0.85614 0.89298 0.90027 0.92538 0.93875 0.96310 0.99480 1.00037 1.04034 1.04473 1.05641 1.08033 1.08745 1.09662 1.10771 1.12972 1.16743 1.20300 1.23395 1.28002 1.32457 1.38968 1.45538 1.63906 1.64279 1.70287 22.28533 22.36189 22.50749 22.56523 22.58234 22.60228 22.63621 22.64461 22.71452 22.77404 41.49253 41.50060 41.51437 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 C C C C C C C C C C H H H H H H H H H H H H -0.446998 -0.281113 -0.227608 -0.200668 0.431372 -0.434553 -0.355729 -0.679438 0.356088 -0.316691 -0.393025 0.258130 -0.749204 0.199478 0.235681 0.271102 0.231611 0.216474 0.236689 0.302612 0.254695 0.338997 0.252486 0.246894 0.252718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.108000 -0.281113 -0.227608 -0.001190 0.431372 -0.198871 -0.084627 0.005336 0.356088 -0.014079 -0.138330 0.258130 0.002894 0.00000 -4.46092151e-01 -3.44315250e-01 -8.24999993e-02 1.78250130e+02 -1.09153389e-01 1.13117638e+02 2.24311709e-01 -3.01349483e+00 7.01057771e+01 -20.4195 -7.8131 -0.0002 0.0000 0.0003 4.0739 25.9251 45.7751 50.7035 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 25.1880 45.7513 50.5299 63.3166 118.9542 124.0829 190.0579 226.7976 237.9871 269.7293 335.2695 355.0153 372.2968 410.2400 422.0839 464.9432 539.9727 547.2929 556.6490 615.6226 651.3639 703.5716 736.5565 781.8907 843.8144 851.8559 875.5124 886.5816 967.0646 980.3390 986.2406 994.1491 1008.2991 1039.3848 1052.1958 1076.1250 1115.5330 1150.7859 1179.9772 1191.2207 1206.0391 1241.6052 1286.9015 1317.6095 1346.6411 1382.8579 1385.2213 1388.8606 1412.3561 1451.7196 1453.5224 1458.0846 1470.6794 1489.0703 1585.5475 1615.3958 1657.2956 2942.9830 2994.8078 3008.6604 3096.9475 3098.7795 3100.8007 3122.6997 3144.5250 3144.9693 3169.0132 3209.9794 3551.0240 4.4356 2.5213 2.9844 1.4387 4.2265 4.6002 3.5890 1.3680 3.0296 3.7568 5.7634 1.6751 1.6879 3.2264 4.0567 3.6016 4.3422 2.6886 2.9498 6.1325 4.5691 5.1962 3.7092 4.4752 1.2877 1.5229 2.7144 7.0338 1.3435 1.3635 2.2150 1.9420 2.6862 1.6416 1.6627 1.8808 1.3204 2.3179 3.6208 1.3675 2.2886 1.2833 1.3798 1.4213 1.6173 1.2672 1.4952 2.6683 2.8245 1.0607 1.0470 1.0558 1.0738 2.3900 7.1460 6.4829 9.6313 1.0847 1.0349 1.0368 1.0973 1.1002 1.1008 1.0909 1.0889 1.1005 1.0965 1.0942 1.0659 0.0017 0.0031 0.0045 0.0034 0.0352 0.0417 0.0764 0.0415 0.1011 0.1610 0.3817 0.1244 0.1378 0.3199 0.4258 0.4587 0.7459 0.4745 0.5385 1.3694 1.1422 1.5155 1.1856 1.6119 0.5402 0.6511 1.2259 3.2574 0.7403 0.7721 1.2694 1.1309 1.6091 1.0449 1.0845 1.2833 0.9681 1.8086 2.9703 1.1433 1.9613 1.1656 1.3464 1.4538 1.7280 1.4277 1.6904 3.0325 3.3195 1.3170 1.3033 1.3225 1.3684 3.1224 10.5845 9.9673 15.5860 5.5352 5.4687 5.5293 6.2005 6.2243 6.2360 6.2673 6.3441 6.4133 6.4879 6.6429 7.9192 4.1409 1.1079 0.9086 0.3133 1.3892 4.2300 1.4317 2.4928 1.0562 4.6365 6.8652 80.5979 109.4750 0.6881 5.8349 12.6945 0.8038 29.6300 3.4033 2.9205 16.6572 2.7792 1.4921 4.1175 4.9951 74.5007 25.0834 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