Gaussian 09 GINC-KIMIK2031 CBGUSER 000103403 EM64L-G09RevD.01 29-Jul-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 176.12719999999996 0 1 AuxInfo=1/0/N:8,3,6,14,12,13,7,10,11,4,5,9,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s3;s4s6;s3;s1s2s5;s5;s5;s10;s11;s12s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26312.inp" -scrdir="/scratch/" chk=000103403.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 000103403 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 16 16 12 12 12 12 12 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 12.0000000 12.0000000 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 1.0078250 1.0078250 0 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 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 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 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 4 9 9 6 8 15 16 7 17 18 9 10 11 7 19 20 21 22 23 12 24 13 25 14 26 14 27 28 1.4206 1.3621 1.2213 1.5 1.5207 1.0967 1.0959 1.4938 1.0961 1.0965 1.4848 1.3798 1.3798 1.3412 1.0872 1.0872 1.0953 1.0954 1.0947 1.3949 1.0859 1.3949 1.0858 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 4 6 6 6 8 8 15 1 1 1 7 7 17 9 9 10 3 3 7 4 4 6 3 3 3 21 21 22 1 1 2 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 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 14 14 14 9 8 15 16 15 16 16 7 17 18 17 18 18 10 11 11 7 19 19 6 20 20 21 22 23 22 23 23 2 5 5 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 116.0877 111.3991 110.3304 109.0558 109.3356 110.0391 106.5634 108.7433 109.4919 109.5554 108.8781 111.3277 108.822 118.91 118.8934 122.1966 123.8061 116.6268 119.5623 123.7135 116.9277 119.3524 111.1869 111.3392 110.1501 108.1494 107.9616 107.9252 125.9415 110.8004 123.2581 118.9027 121.7767 119.3202 118.8984 122.5335 118.5628 119.9956 120.0055 119.9989 119.9993 120.0181 119.9824 120.0074 120.0017 119.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 8 8 15 15 16 16 6 6 6 15 15 15 16 16 16 1 1 17 17 18 18 10 10 11 11 9 9 11 11 9 9 10 10 3 3 19 19 5 5 24 24 5 5 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 17 18 2 5 7 19 7 19 7 19 21 22 23 21 22 23 21 22 23 6 20 6 20 6 20 1 2 1 2 12 24 12 24 13 25 13 25 4 20 4 20 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 -179.9959 61.1517 -58.1181 -0.0036 -179.9419 89.9927 -89.2014 -31.6378 149.1682 -148.3572 32.4487 59.3631 -61.3071 179.0017 -178.4305 60.8994 -58.7919 -61.7143 177.6156 57.9243 121.2915 -59.6357 -119.4716 59.6012 0.4987 179.5715 149.9428 -29.9974 -30.0481 150.0117 -179.9848 -0.201 0.0058 179.7895 179.9899 -0.8628 -0.0006 179.1467 179.4485 0.397 -1.3798 179.5687 -0.0031 179.9508 -179.7923 0.1616 -0.0072 179.8161 -179.1887 0.6347 -0.0046 -179.9585 -179.9585 0.0876 0.0098 179.9637 -179.8136 0.1403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5617 LenP2D= 18562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.68D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00226 0.00410 0.00542 0.00597 0.01657 0.01874 0.01950 0.02119 0.02157 0.02160 0.02163 0.02199 0.02241 0.02266 0.02326 0.02401 0.02919 0.04238 0.05539 0.05624 0.05632 0.05948 0.06660 0.06954 0.09352 0.11355 0.12912 0.13888 0.15035 0.15917 0.15973 0.15997 0.16000 0.16008 0.16018 0.16033 0.16057 0.16138 0.21651 0.21886 0.21976 0.21997 0.22057 0.22223 0.23589 0.24742 0.25284 0.26498 0.29279 0.30250 0.32668 0.33167 0.33996 0.34062 0.34132 0.34169 0.34176 0.34239 0.34352 0.34534 0.35149 0.35229 0.35261 0.35263 0.35290 0.35582 0.35804 0.37504 0.42533 0.43249 0.45573 0.46508 0.48839 0.49499 0.50382 0.57572 0.91612 RFO step: Lambda=-3.34769376D-09. 1 2 0.00123431 0.00000066 0.00000038 0.00000001 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 R26 R27 R28 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 A43 A44 A45 A46 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 2.84164 2.64419 2.37619 2.85896 2.93089 2.09100 2.09747 2.83479 2.09047 2.08825 2.82084 2.68210 2.68203 2.56753 2.08416 2.07671 2.09006 2.08726 2.08844 2.66425 2.06940 2.66632 2.06641 2.67519 2.06989 2.67491 2.07012 2.07098 2.02190 1.95861 1.91709 1.90839 1.91928 1.89559 1.86221 1.87904 1.87349 1.88581 1.97217 1.95700 1.89267 2.05908 2.13037 2.09374 2.18808 2.02243 2.07266 2.15852 2.02712 2.09728 1.93788 1.93464 1.93496 1.88177 1.88269 1.88988 2.14495 1.95525 2.18298 2.09469 2.06965 2.11885 2.09085 2.07947 2.11286 2.09453 2.09325 2.09540 2.09756 2.09177 2.09386 2.09502 2.09412 2.09405 2.79979 0.67162 -1.36631 0.00224 -3.13967 2.14228 -0.99202 0.00159 -3.13271 -2.03640 1.11249 1.01949 -1.07169 3.11204 -3.12424 1.06776 -1.03170 -1.09240 3.09960 1.00015 2.11373 -1.05292 -2.10373 1.01281 0.04174 -3.12491 3.13506 -0.00686 -0.00809 3.13318 3.14121 -0.00062 0.00114 -3.14069 -3.14110 -0.00072 -0.00109 3.13929 3.10688 -0.00870 -0.04220 3.12541 -0.00044 3.14134 3.14140 -0.00001 0.00035 3.14120 -3.14001 0.00085 -0.00031 -3.14123 3.14110 0.00018 0.00035 3.14128 -3.14050 0.00042 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00011 0.00006 0.00000 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00139 -0.00144 -0.00145 -0.00006 -0.00004 0.00017 0.00019 0.00016 0.00018 0.00019 0.00021 -0.00005 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00072 -0.00060 -0.00073 -0.00061 -0.00059 -0.00047 -0.00027 -0.00025 -0.00031 -0.00028 -0.00003 0.00002 0.00000 0.00005 0.00006 0.00008 0.00002 0.00005 0.00013 0.00001 0.00011 -0.00001 -0.00002 -0.00004 -0.00007 -0.00010 -0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00002 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00007 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00015 0.00015 0.00013 0.00008 0.00006 0.00010 -0.00001 0.00013 0.00002 0.00009 -0.00002 0.00007 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00003 -0.00018 -0.00025 -0.00021 -0.00027 -0.00016 -0.00023 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00010 -0.00003 0.00002 0.00008 0.00000 0.00001 0.00003 0.00005 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00016 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 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 0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00007 -0.00011 0.00009 -0.00001 0.00009 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00123 -0.00129 -0.00131 0.00002 0.00003 0.00027 0.00018 0.00029 0.00020 0.00028 0.00019 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00090 -0.00085 -0.00094 -0.00089 -0.00075 -0.00070 -0.00029 -0.00028 -0.00031 -0.00030 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00004 0.00000 0.00002 0.00004 -0.00002 0.00013 0.00008 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 2.84180 2.64417 2.37622 2.85895 2.93087 2.09100 2.09747 2.83477 2.09045 2.08823 2.82084 2.68210 2.68204 2.56755 2.08416 2.07670 2.09006 2.08726 2.08845 2.66424 2.06940 2.66632 2.06641 2.67519 2.06989 2.67491 2.07012 2.07098 2.02193 1.95861 1.91707 1.90842 1.91928 1.89558 1.86222 1.87902 1.87342 1.88570 1.97226 1.95700 1.89277 2.05909 2.13036 2.09373 2.18807 2.02247 2.07262 2.15850 2.02716 2.09725 1.93788 1.93466 1.93495 1.88178 1.88269 1.88987 2.14497 1.95528 2.18293 2.09469 2.06963 2.11887 2.09085 2.07946 2.11288 2.09453 2.09327 2.09539 2.09755 2.09179 2.09384 2.09502 2.09412 2.09405 2.79856 0.67033 -1.36762 0.00225 -3.13964 2.14255 -0.99184 0.00188 -3.13251 -2.03612 1.11268 1.01951 -1.07169 3.11205 -3.12425 1.06773 -1.03172 -1.09242 3.09957 1.00012 2.11283 -1.05377 -2.10466 1.01192 0.04099 -3.12561 3.13477 -0.00713 -0.00841 3.13288 3.14120 -0.00061 0.00116 -3.14065 -3.14107 -0.00067 -0.00109 3.13931 3.10691 -0.00871 -0.04207 3.12549 -0.00046 3.14131 3.14136 -0.00006 0.00033 3.14120 -3.14004 0.00082 -0.00030 -3.14121 3.14111 0.00020 0.00037 3.14127 -3.14050 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.004869 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.135311e-09 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 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 4 9 9 6 8 15 16 7 17 18 9 10 11 7 19 20 21 22 23 12 24 13 25 14 26 14 27 28 1.5037 1.3992 1.2574 1.5129 1.551 1.1065 1.1099 1.5001 1.1062 1.1051 1.4927 1.4193 1.4193 1.3587 1.1029 1.0989 1.106 1.1045 1.1052 1.4099 1.0951 1.411 1.0935 1.4156 1.0953 1.4155 1.0955 1.0959 -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 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 A43 A44 A45 A46 4 6 6 6 8 8 15 1 1 1 7 7 17 9 9 10 3 3 7 4 4 6 3 3 3 21 21 22 1 1 2 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 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 14 14 14 9 8 15 16 15 16 16 7 17 18 17 18 18 10 11 11 7 19 19 6 20 20 21 22 23 22 23 23 2 5 5 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 115.8463 112.2201 109.8409 109.3426 109.9669 108.6094 106.697 107.6609 107.3429 108.0489 112.9969 112.1281 108.442 117.9764 122.0612 119.9623 125.3677 115.8766 118.7544 123.6738 116.1454 120.1653 111.0324 110.8469 110.8648 107.8176 107.87 108.2823 122.8967 112.0277 125.0756 120.0167 118.5822 121.4012 119.7966 119.1451 121.0582 120.0077 119.9346 120.0577 120.1811 119.8498 119.9691 120.0356 119.9844 119.98 -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 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 9 9 9 4 4 8 8 15 15 16 16 6 6 6 15 15 15 16 16 16 1 1 17 17 18 18 10 10 11 11 9 9 11 11 9 9 10 10 3 3 19 19 5 5 24 24 5 5 25 25 10 10 26 26 11 11 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 17 18 2 5 7 19 7 19 7 19 21 22 23 21 22 23 21 22 23 6 20 6 20 6 20 1 2 1 2 12 24 12 24 13 25 13 25 4 20 4 20 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 160.4163 38.481 -78.2836 0.1282 -179.8896 122.7437 -56.8384 0.0909 -179.4913 -116.6769 63.741 58.4127 -61.4034 178.3066 -179.0058 61.1782 -59.1119 -62.5898 177.5942 57.3041 121.108 -60.3278 -120.5346 58.0295 2.3917 -179.0442 179.6254 -0.3928 -0.4638 179.518 179.978 -0.0357 0.0653 -179.9484 -179.9715 -0.0411 -0.0625 179.868 178.0108 -0.4983 -2.418 179.0729 -0.0252 179.9855 179.9889 -0.0004 0.0198 179.9776 -179.9093 0.0485 -0.0175 -179.9791 179.9718 0.0101 0.0202 179.9818 -179.9375 -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|-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 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,3,6,14,12,13,7,10,11,4,5,9,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s3;s4s6;s3;s1s2s5;s5;s5;s10;s11;s12s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302093 0.000000 4.716494 6.567673 0.000000 1.420624 2.718835 3.901827 0.000000 2.344382 2.384363 6.945633 3.662894 0.000000 3.445974 5.120106 1.500034 2.500826 5.722310 0.000000 2.369272 4.186292 2.507476 1.493810 4.698960 1.341154 0.000000 5.099382 7.148413 1.520652 4.660493 7.071662 2.495397 3.330458 0.000000 1.362057 1.221318 6.008963 2.361179 1.484787 4.656226 3.634056 6.401114 0.000000 3.562106 2.885643 8.245248 4.771651 1.379841 6.997608 5.910489 8.424879 2.467681 0.000000 2.713277 3.549543 6.722014 4.110539 1.379828 5.678807 4.794235 6.552794 2.467459 2.415953 0.000000 4.688935 4.259706 9.233583 6.001051 2.389655 8.076963 7.010471 9.238010 3.746777 1.394948 2.789775 0.000000 4.081522 4.734591 7.903169 5.489969 2.389530 6.965563 6.098937 7.569757 3.746529 2.789643 1.394879 2.415898 0.000000 4.895907 5.018792 9.082683 6.300506 2.759104 8.062985 7.090591 8.860066 4.243891 2.415834 2.415971 1.394680 1.394854 0.000000 4.972173 6.873536 1.096674 4.161357 7.214318 2.143802 2.692674 2.149280 6.293775 8.452276 7.043253 9.433859 8.195364 9.319719 0.000000 5.556455 7.210033 1.095852 4.587978 7.813574 2.127056 3.325814 2.157615 6.782976 9.107230 7.645999 10.146411 8.858263 10.035492 1.757495 0.000000 2.063640 2.712256 4.494026 1.096052 4.011351 3.190831 2.119507 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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3.8056 -7.6289 -5.9264 -8.5613 -4620.2289 -981.9908 -157.1040 -20.6928 67.4841 -91.7322 20.9746 -10.5882 -6.4205 -966.9641 -894.4672 -191.9660 -10.9961 3.5846 -8.0865 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 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,3,6,14,12,13,7,10,11,4,5,9,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s3;s4s6;s3;s1s2s5;s5;s5;s10;s11;s12s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334570 0.000000 4.806516 6.688628 0.000000 1.503730 2.753872 3.944632 0.000000 2.398513 2.442662 7.121869 3.785235 0.000000 3.513955 5.267220 1.512896 2.521212 5.889154 0.000000 2.424921 4.177733 2.552342 1.500107 4.793686 1.358679 0.000000 5.517998 7.581257 1.550961 4.917143 7.678473 2.543427 3.652118 0.000000 1.399247 1.257425 6.157750 2.460424 1.492725 4.810964 3.690494 6.902130 0.000000 3.702093 2.889856 8.488356 4.952735 1.419306 7.211362 6.091193 9.079858 2.496076 0.000000 2.772527 3.714075 6.944062 4.275737 1.419272 5.903028 4.917757 7.280379 2.547893 2.457813 0.000000 4.848781 4.298871 9.525498 6.210702 2.450340 8.327844 7.232457 9.991911 3.798228 1.409860 2.833432 0.000000 4.183465 4.889494 8.182856 5.686671 2.448539 7.227385 6.278467 8.394407 3.831686 2.829258 1.410957 2.452288 0.000000 5.041986 5.125489 9.392493 6.519019 2.827860 8.336434 7.313666 9.689087 4.319928 2.447058 2.450018 1.415648 1.415503 0.000000 4.887236 6.821184 1.106508 4.174033 7.104488 2.156288 2.675731 2.191322 6.227937 8.470733 6.854533 9.455219 8.043015 9.268105 0.000000 5.601809 7.265536 1.109934 4.528154 7.974098 2.152480 3.237109 2.176265 6.890271 9.300823 7.914949 10.407425 9.193166 10.361216 1.778211 0.000000 2.115814 2.432181 4.602151 1.106229 4.000883 3.270783 2.184194 5.764332 2.567026 4.969548 4.741390 6.303830 6.125968 6.795246 4.719723 5.027923 0.000000 2.124154 2.967269 4.184988 1.105053 4.186522 2.672219 2.172625 4.995144 2.860921 5.267191 4.739074 6.540256 6.123890 6.904840 4.671375 4.667928 1.793965 0.000000 3.789210 5.320034 2.227478 2.735905 6.101007 1.102892 2.122283 2.854431 4.974576 7.366478 6.206904 8.513036 7.534581 8.587983 3.122417 2.596210 3.531106 2.417175 0.000000 2.753748 4.530791 2.800999 2.216045 4.899563 2.134071 1.098945 3.958388 3.956896 6.190961 4.907179 7.253036 6.195994 7.256641 2.463060 3.525827 2.604997 3.131034 3.104093 0.000000 5.794241 7.727539 2.204548 5.118928 7.950009 2.804129 4.062674 1.106011 7.124052 9.317338 7.627480 10.259562 8.757333 10.011434 3.115015 2.544024 6.005104 4.953152 2.668823 4.610164 0.000000 5.131118 7.339365 2.201080 4.833911 7.101257 2.823854 3.650811 1.104532 6.511734 8.513758 6.539942 9.315074 7.557994 8.894593 2.550129 3.102182 5.774644 4.984145 3.203680 3.872402 1.786297 0.000000 6.522610 8.605288 2.201778 5.918756 8.662031 3.500449 4.570007 1.105157 7.916712 10.072742 8.198700 10.951394 9.261260 10.588658 2.537519 2.506738 6.705124 6.052732 3.869445 4.715338 1.787398 1.790870 0.000000 4.040704 2.546209 8.823601 5.052075 2.168131 7.470526 6.337440 9.534202 2.667414 1.095078 3.440165 2.189917 3.924071 3.449014 8.850577 9.542228 4.873726 5.288692 7.561936 6.501531 9.723041 9.072094 10.550219 0.000000 2.404827 4.017517 5.998540 3.821759 2.172960 5.068192 4.183222 6.255658 2.761662 3.442667 1.093496 3.926808 2.185978 3.447552 5.899510 7.011135 4.466560 4.330629 5.437294 4.154466 6.647870 5.480073 7.147456 4.331456 0.000000 5.825804 4.960706 10.558704 7.122761 3.443022 9.327868 8.215632 11.056898 4.669759 2.174557 3.928771 1.095340 3.444956 2.181088 10.493487 11.414378 7.122469 7.412589 9.482189 8.243129 11.303593 10.396531 12.025907 2.527054 5.022143 0.000000 4.826226 5.851931 8.326849 6.300083 3.441441 7.527716 6.682262 8.377174 4.718962 3.924716 2.174732 3.444490 1.095462 2.180107 8.142790 9.386085 6.842914 6.753467 7.879120 6.538494 8.781802 7.451086 9.167904 5.019524 2.520378 4.349494 0.000000 6.110842 6.200085 10.346203 7.596890 3.923773 9.342532 8.343266 10.568927 5.415778 3.439474 3.441874 2.180775 2.180597 1.095913 10.194070 11.340633 7.884572 7.978683 9.602387 8.249810 10.902707 9.722229 11.436034 4.357446 4.354172 2.511971 2.510348 0.000000 1.4837388 0.2473752 0.2155174 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5533 LenP2D= 18204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.990969575489 -615.002703458298 -0.011733882809 -615.173597246532 -0.170893788235 -614.633010394740 0.540586851793 -615.237105281680 -0.604094886940 -615.285530398903 -0.048425117224 -615.287344160494 -0.001813761591 -615.287373458006 -0.000029297511 -615.287394614617 -0.000021156611 -615.287476161926 -0.000081547309 -615.287476146415 0.000000015511 -615.287476308326 -0.000000161911 -615.287476343231 -0.000000034905 -615.287476360965 -0.000000017734 -615.287476361782 -0.000000000817 -615.287476361838 -0.000000000056 -615.287476361851 -0.000000000013 -615.287476362 17 6.131931722736e+02 -3.047959076522e+03 1.012580465778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41592421e-01 8.48977772e-01 -2.27570319e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008112566 0.024455894 -0.006265474 0.005240901 -0.051652324 0.011234119 0.001896845 -0.007594836 -0.002757793 0.032596806 -0.013199727 -0.000396570 0.031118848 -0.017483353 0.000661236 0.007961612 -0.000454902 0.001692793 -0.007620248 -0.001822214 -0.001223295 0.002760714 0.009443150 0.002488150 -0.026984445 0.033947884 -0.006106426 -0.022297293 -0.010895454 -0.004172486 0.001939771 0.028440468 0.004049129 -0.011094423 -0.005869892 -0.002951373 0.001696387 0.012130103 0.002783732 -0.010218088 0.008777961 -0.001032793 0.000230338 -0.000728449 -0.006471947 0.006980311 -0.001072557 0.002733208 -0.003779912 -0.008840448 -0.002291753 0.002076319 -0.004578888 0.004717352 -0.001094725 -0.002870257 0.008988647 -0.001667586 0.002114634 -0.008032526 -0.001466271 0.001695541 0.006303907 -0.005172163 0.001523686 -0.002099302 0.005536446 0.005498228 -0.001022207 0.003227356 -0.006371454 0.000622536 0.006501271 -0.002739422 -0.000556058 -0.005718534 -0.002261784 -0.001620353 0.000694785 0.006275518 0.001242936 -0.005232457 0.004132896 -0.000517390 0.051652324 0.011443172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.305584626292 -615.305637776854 -0.000053150562 -615.305637971193 -0.000000194338 -615.305637931057 0.000000040136 -615.305638044519 -0.000000113463 -615.305638047385 -0.000000002865 -615.305638047593 -0.000000000209 -615.305638047629 -0.000000000036 -615.305638048 8 6.121587258202e+02 -3.008672803168e+03 9.936553303475e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800977 -18.755197 -10.024501 -9.955123 -9.927208 -9.919002 -9.915876 -9.915423 -9.915387 -9.915042 -9.911369 -9.906874 -9.904237 -9.889412 -1.000431 -0.923294 -0.786898 -0.738755 -0.705787 -0.686116 -0.682542 -0.629008 -0.579105 -0.555745 -0.546893 -0.508001 -0.503766 -0.477878 -0.438189 -0.429599 -0.421202 -0.407431 -0.395583 -0.392602 -0.386394 -0.381418 -0.374550 -0.361063 -0.335016 -0.333177 -0.322418 -0.320987 -0.312593 -0.304607 -0.300830 -0.293644 -0.255446 -0.236678 -0.234854 -0.233821 -0.218039 -0.084302 -0.045100 -0.033946 0.004667 0.066898 0.086477 0.100287 0.101443 0.104724 0.111154 0.122140 0.126197 0.131624 0.141009 0.155289 0.157155 0.161917 0.167964 0.172283 0.174210 0.183421 0.195185 0.200950 0.206732 0.210911 0.232871 0.242987 0.252060 0.262114 0.264416 0.268810 0.276237 0.277734 0.280244 0.293589 0.302967 0.309112 0.324914 0.327484 0.331520 0.344808 0.346461 0.352607 0.361158 0.374747 0.386320 0.387726 0.389311 0.395321 0.406502 0.412897 0.425878 0.433489 0.442491 0.457011 0.461840 0.472249 0.477133 0.489827 0.509893 0.523083 0.535973 0.587650 0.594541 0.607122 0.621637 0.628405 0.658539 0.681246 0.705996 0.721631 0.765453 0.777457 0.827868 0.843436 0.867888 0.873187 0.895329 0.905030 0.919116 0.943062 0.951607 0.962121 0.995508 1.031421 1.043627 1.061169 1.067465 1.081974 1.099096 1.109108 1.125664 1.168217 1.179778 1.205675 1.268990 1.286367 1.327503 1.340801 1.364976 1.480626 1.664028 1.760421 22.269187 22.387950 22.478345 22.537234 22.546845 22.578342 22.581994 22.642599 22.655133 22.673039 22.718824 22.765909 41.513598 41.560494 29.115707 29.117183 15.956296 15.958555 15.953781 15.956265 15.954519 15.955704 15.955604 15.955206 15.956730 15.955844 15.958258 15.958020 2.479793 2.806245 1.509709 1.503670 1.577390 1.564685 1.605768 1.622075 1.601282 1.480837 1.505663 1.601814 1.170947 1.315602 1.423289 1.182732 1.365208 1.401079 1.230862 1.327468 1.982352 1.257751 1.280045 1.164000 1.218883 1.205022 1.289473 1.358735 1.612833 1.469485 1.116277 1.721476 2.221526 1.377381 1.211074 1.703665 1.905593 1.781694 1.391433 1.564719 1.919389 1.941839 1.022983 1.265236 1.136015 1.678791 1.262496 1.240009 1.137685 1.200495 1.199249 1.345655 1.245576 1.109054 1.267033 1.203553 2.161833 1.180575 1.476873 1.316412 1.190147 1.159668 1.589101 1.132353 1.411410 1.468138 1.303469 1.464203 1.193354 1.498185 1.650426 1.410413 1.592594 1.303360 1.596560 1.490992 1.238991 1.524015 1.497686 1.680631 1.705461 1.709712 1.543504 1.780005 1.785564 1.682194 2.055712 2.150190 2.241341 1.589213 1.895946 2.442077 1.954293 2.011319 1.562768 1.662860 1.525197 2.349178 2.699762 2.241394 2.536257 2.225047 3.180578 2.540649 1.963667 2.200551 2.972869 2.559222 2.438712 2.360502 2.970704 2.742131 2.844109 2.833755 2.956924 2.904382 2.950688 2.983481 2.985054 2.921352 2.954271 2.802200 3.051129 2.775977 2.539325 2.610314 2.665966 2.621921 2.625195 2.612060 2.659452 2.954059 2.722781 2.717912 2.768542 2.814565 2.789504 2.916387 5.026946 5.387613 57.410283 57.403486 57.407999 57.409264 57.405882 57.394647 57.398713 57.380174 57.390104 57.396474 57.394105 57.380818 105.849660 105.840116 6.121587258202D+02 PT2135.600S 2017-07-29T21:43:07.000+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 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.233963 -0.226410 -0.448832 -0.347105 0.262553 -0.169356 -0.192306 -0.671272 0.164927 -0.376265 -0.347995 -0.226859 -0.229639 -0.232542 0.216854 0.210165 0.226507 0.231539 0.233327 0.245995 0.218731 0.228089 0.218329 0.268624 0.267707 0.237283 0.235422 0.236493 0.00000 -9.91900 -9.91588 -9.91542 -9.91539 -9.91504 -9.91137 -9.90687 -9.90424 -9.88941 -1.00043 -0.92329 -0.78690 -0.73876 -0.70579 -0.68612 -0.68254 -0.62901 -0.57910 -0.55575 -0.54689 -0.50800 -0.50377 -0.47788 -0.43819 -0.42960 -0.42120 -0.40743 -0.39558 -0.39260 -0.38639 -0.38142 -0.37455 -0.36106 -0.33502 -0.33318 -0.32242 -0.32099 -0.31259 -0.30461 -0.30083 -0.29364 -0.25545 -0.23668 -0.23485 -0.23382 -0.21804 -0.08430 -0.04510 -0.03395 0.00467 0.06690 0.08648 0.10029 0.10144 0.10472 0.11115 0.12214 0.12620 0.13162 0.14101 0.15529 0.15715 0.16192 0.16796 0.17228 0.17421 0.18342 0.19519 0.20095 0.20673 0.21091 0.23287 0.24299 0.25206 0.26211 0.26442 0.26881 0.27624 0.27773 0.28024 0.29359 0.30297 0.30911 0.32491 0.32748 0.33152 0.34481 0.34646 0.35261 0.36116 0.37475 0.38632 0.38773 0.38931 0.39532 0.40650 0.41290 0.42588 0.43349 0.44249 0.45701 0.46184 0.47225 0.47713 0.48983 0.50989 0.52308 0.53597 0.58765 0.59454 0.60712 0.62164 0.62840 0.65854 0.68125 0.70600 0.72163 0.76545 0.77746 0.82787 0.84344 0.86789 0.87319 0.89533 0.90503 0.91912 0.94306 0.95161 0.96212 0.99551 1.03142 1.04363 1.06117 1.06747 1.08197 1.09910 1.10911 1.12566 1.16822 1.17978 1.20567 1.26899 1.28637 1.32750 1.34080 1.36498 1.48063 1.66403 1.76042 22.26919 22.38795 22.47835 22.53723 22.54684 22.57834 22.58199 22.64260 22.65513 22.67304 22.71882 22.76591 41.51360 41.56049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80098 -18.75520 -10.02450 -9.95512 -9.92721 -9.91900 -9.91588 -9.91542 -9.91539 -9.91504 -9.91137 -9.90687 -9.90424 -9.88941 -1.00043 -0.92329 -0.78690 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85924 0.95179 0.90543 0.96910 1.18321 1.25471 0.16391 0.39226 0.47211 1.13253 0.85916 0.97474 0.85960 1.30534 1.04752 1.02246 0.45910 0.21630 0.38613 1.17428 0.81428 0.72646 0.63948 0.89457 0.87189 0.90193 0.14907 0.10667 0.16203 1.17442 0.81413 0.74919 0.65057 0.74105 0.87797 0.97051 0.04433 0.11509 0.20249 1.17435 0.81391 0.75450 0.46775 0.89940 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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 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284186 -0.262888 -0.440647 -0.339747 0.214769 -0.132356 -0.195562 -0.666989 0.203379 -0.342507 -0.336752 -0.219520 -0.217699 -0.222904 0.212005 0.208726 0.239741 0.227202 0.219315 0.241842 0.211842 0.225616 0.219167 0.269934 0.272849 0.232902 0.230710 0.231754 0.00000 3.98550661e-01 9.06859806e-01 -4.47284735e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0130 2.3050 -0.1137 2.5204 -62.8007 -85.3939 -84.2214 -3.3948 1.0074 -1.0223 14.6713 -7.9219 -6.7494 -3.3948 1.0074 -1.0223 -47.2324 19.4531 11.4953 -17.1218 8.2816 5.8586 8.5343 -9.7062 0.3541 -2.8564 -5032.9250 -960.4213 -151.8665 -54.9757 -33.3421 -131.6599 -5.8109 -57.0652 -6.0832 -1043.5234 -1005.6360 -189.0778 -27.4173 -15.4346 -19.5376 0 -615.305638 8.84E-9 7.101E-6 10.9077396,-5.8897554,-5.0179842,-2.5239669,0.7489657,-0.7600919 C01 [X(C12H14O2)] 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0.000000094 -0.000002215 -0.000001299 -0.000004003 -0.000000043 -0.000001610 -0.000002111 176.12719999999996 AuxInfo=1/0/N:8,3,6,14,12,13,7,10,11,4,5,9,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s3;s4s6;s3;s1s2s5;s5;s5;s10;s11;s12s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000103403 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:8,3,6,14,12,13,7,10,11,4,5,9,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s3;s4s6;s3;s1s2s5;s5;s5;s10;s11;s12s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27115.inp" -scrdir="/scratch/" chk=000103403-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 000103403 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 16 16 12 12 12 12 12 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 12.0000000 12.0000000 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 1.0078250 1.0078250 0 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 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 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| 0.000075 0.000022 0.103721 0.032679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.786723e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.5531107057 168 392 168 51 51 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 28 28 28 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 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,3,6,14,12,13,7,10,11,4,5,9,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s3;s4s6;s3;s1s2s5;s5;s5;s10;s11;s12s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334570 0.000000 4.806516 6.688628 0.000000 1.503729 2.753871 3.944632 0.000000 2.398514 2.442661 7.121870 3.785235 0.000000 3.513955 5.267219 1.512896 2.521212 5.889154 0.000000 2.424920 4.177734 2.552341 1.500107 4.793687 1.358679 0.000000 5.517998 7.581257 1.550962 4.917144 7.678473 2.543428 3.652118 0.000000 1.399247 1.257425 6.157751 2.460424 1.492726 4.810964 3.690494 6.902130 0.000000 3.702094 2.889855 8.488356 4.952735 1.419306 7.211362 6.091193 9.079859 2.496077 0.000000 2.772527 3.714075 6.944062 4.275736 1.419272 5.903028 4.917757 7.280379 2.547893 2.457814 0.000000 4.848782 4.298871 9.525499 6.210702 2.450340 8.327844 7.232458 9.991911 3.798228 1.409860 2.833433 0.000000 4.183465 4.889493 8.182856 5.686670 2.448538 7.227384 6.278468 8.394407 3.831686 2.829258 1.410957 2.452288 0.000000 5.041987 5.125489 9.392493 6.519019 2.827860 8.336434 7.313667 9.689087 4.319928 2.447057 2.450018 1.415647 1.415504 0.000000 4.887236 6.821184 1.106508 4.174034 7.104488 2.156288 2.675731 2.191323 6.227937 8.470734 6.854533 9.455220 8.043015 9.268106 0.000000 5.601809 7.265536 1.109934 4.528155 7.974098 2.152481 3.237108 2.176265 6.890271 9.300823 7.914949 10.407426 9.193165 10.361216 1.778211 0.000000 2.115813 2.432181 4.602152 1.106228 4.000883 3.270782 2.184194 5.764332 2.567025 4.969548 4.741390 6.303830 6.125967 6.795246 4.719723 5.027923 0.000000 2.124153 2.967270 4.184988 1.105052 4.186522 2.672219 2.172625 4.995144 2.860921 5.267191 4.739074 6.540257 6.123889 6.904840 4.671375 4.667928 1.793965 0.000000 3.789210 5.320035 2.227478 2.735906 6.101008 1.102892 2.122283 2.854431 4.974576 7.366479 6.206904 8.513037 7.534580 8.587984 3.122417 2.596210 3.531107 2.417176 0.000000 2.753747 4.530791 2.800999 2.216045 4.899563 2.134070 1.098946 3.958388 3.956895 6.190961 4.907179 7.253036 6.195993 7.256641 2.463060 3.525827 2.604997 3.131033 3.104093 0.000000 5.794241 7.727540 2.204548 5.118929 7.950010 2.804130 4.062673 1.106011 7.124052 9.317339 7.627481 10.259563 8.757333 10.011434 3.115014 2.544023 6.005104 4.953153 2.668822 4.610164 0.000000 5.131118 7.339365 2.201081 4.833912 7.101257 2.823854 3.650811 1.104532 6.511734 8.513759 6.539942 9.315074 7.557994 8.894593 2.550130 3.102182 5.774644 4.984145 3.203681 3.872401 1.786297 0.000000 6.522609 8.605288 2.201778 5.918757 8.662031 3.500449 4.570007 1.105157 7.916712 10.072742 8.198699 10.951394 9.261259 10.588658 2.537519 2.506738 6.705124 6.052731 3.869444 4.715338 1.787397 1.790870 0.000000 4.040704 2.546209 8.823601 5.052074 2.168131 7.470526 6.337440 9.534202 2.667414 1.095079 3.440165 2.189918 3.924071 3.449014 8.850577 9.542228 4.873725 5.288692 7.561936 6.501530 9.723041 9.072094 10.550218 0.000000 2.404827 4.017517 5.998540 3.821759 2.172961 5.068192 4.183223 6.255658 2.761662 3.442668 1.093496 3.926809 2.185977 3.447552 5.899511 7.011135 4.466560 4.330630 5.437295 4.154466 6.647870 5.480073 7.147456 4.331456 0.000000 5.825804 4.960706 10.558704 7.122761 3.443022 9.327868 8.215632 11.056898 4.669760 2.174556 3.928771 1.095340 3.444956 2.181089 10.493487 11.414379 7.122468 7.412589 9.482189 8.243129 11.303594 10.396532 12.025907 2.527054 5.022144 0.000000 4.826226 5.851931 8.326849 6.300083 3.441441 7.527716 6.682262 8.377174 4.718962 3.924717 2.174733 3.444490 1.095462 2.180108 8.142790 9.386085 6.842914 6.753467 7.879120 6.538493 8.781802 7.451085 9.167903 5.019524 2.520378 4.349494 0.000000 6.110843 6.200085 10.346204 7.596890 3.923773 9.342532 8.343266 10.568927 5.415779 3.439474 3.441875 2.180775 2.180598 1.095914 10.194071 11.340633 7.884572 7.978683 9.602388 8.249809 10.902707 9.722229 11.436034 4.357446 4.354172 2.511972 2.510348 0.000000 C12H14O2 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 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,3,6,14,12,13,7,10,11,4,5,9,2,1/E:(5,6)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s3;s4s6;s3;s1s2s5;s5;s5;s10;s11;s12s13;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4837388 0.2473752 0.2155173 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= 6328 NPrTT= 32214 LenC2= 5533 LenP2D= 18204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.029522193318 -614.999981021610 0.029541171707 -615.170841288033 -0.170860266423 -615.171256760266 -0.000415472233 -615.280779379326 -0.109522619060 -615.304484883049 -0.023705503723 -615.305288807821 -0.000803924772 -615.305518792589 -0.000229984768 -615.305533064765 -0.000014272176 -615.305620272158 -0.000087207394 -615.305619564859 0.000000707299 -615.305620609548 -0.000001044689 -615.305620627108 -0.000000017559 -615.305620648968 -0.000000021860 -615.305620649641 -0.000000000674 -615.305620649790 -0.000000000149 -615.305620649803 -0.000000000013 -615.305620650 17 6.121588098834e+02 -3.008672889574e+03 9.936553483350e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191951. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 3.40D+02 8.38D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.24D+02 2.89D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 5.48D-01 8.08D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 1.73D-04 1.23D-03. 50 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 2.18D-08 1.56D-05. 7 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 2.67D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 7.50D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.480 0.547 137.744 5.467 3.260 77.048 327.085 -6.193 280.143 16.157 10.066 124.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1065.500S 2017-07-29T21:47:41.000+02:00 -18.80098 -18.75520 -10.02450 -9.95512 -9.92721 -9.91900 -9.91588 -9.91542 -9.91539 -9.91504 -9.91136 -9.90687 -9.90423 -9.88940 -1.00043 -0.92330 -0.78690 -0.73875 -0.70579 -0.68612 -0.68254 -0.62901 -0.57910 -0.55575 -0.54689 -0.50800 -0.50376 -0.47788 -0.43819 -0.42960 -0.42120 -0.40743 -0.39558 -0.39260 -0.38640 -0.38142 -0.37455 -0.36106 -0.33502 -0.33317 -0.32242 -0.32099 -0.31259 -0.30461 -0.30083 -0.29364 -0.25545 -0.23668 -0.23485 -0.23382 -0.21804 -0.08430 -0.04510 -0.03395 0.00467 0.06690 0.08648 0.10029 0.10144 0.10472 0.11116 0.12214 0.12620 0.13163 0.14101 0.15529 0.15715 0.16192 0.16797 0.17229 0.17421 0.18343 0.19519 0.20095 0.20673 0.21091 0.23287 0.24299 0.25207 0.26211 0.26442 0.26882 0.27622 0.27773 0.28025 0.29360 0.30297 0.30911 0.32492 0.32749 0.33152 0.34482 0.34646 0.35261 0.36116 0.37474 0.38632 0.38773 0.38931 0.39533 0.40650 0.41290 0.42588 0.43351 0.44250 0.45701 0.46184 0.47225 0.47714 0.48983 0.50992 0.52309 0.53597 0.58765 0.59454 0.60713 0.62164 0.62841 0.65856 0.68125 0.70600 0.72163 0.76547 0.77746 0.82787 0.84344 0.86789 0.87319 0.89533 0.90503 0.91911 0.94306 0.95161 0.96212 0.99551 1.03142 1.04362 1.06117 1.06747 1.08197 1.09910 1.10910 1.12566 1.16823 1.17978 1.20568 1.26900 1.28636 1.32751 1.34080 1.36498 1.48063 1.66402 1.76042 22.26919 22.38795 22.47834 22.53724 22.54684 22.57834 22.58199 22.64261 22.65513 22.67304 22.71883 22.76591 41.51359 41.56049 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 26 27 28 O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284197 -0.262884 -0.440655 -0.339721 0.214778 -0.132396 -0.195517 -0.666906 0.203369 -0.342482 -0.336812 -0.219532 -0.217690 -0.222894 0.212001 0.208716 0.239732 0.227193 0.219323 0.241838 0.211818 0.225593 0.219155 0.269928 0.272877 0.232905 0.230710 0.231751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.284197 -0.262884 -0.019939 0.127203 0.214778 0.086927 0.046321 -0.010341 0.203369 -0.072554 -0.063935 0.013374 0.013020 0.008857 0.00000 -4.30692787e-01 8.91242591e-01 5.63323418e-02 2.06479648e+02 5.46630303e-01 1.37744477e+02 5.46746622e+00 3.25999987e+00 7.70475203e+01 -7.0155 -0.0005 0.0006 0.0008 1.0512 4.5621 13.9743 33.9459 58.4491 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 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|A|A|A|A|A|A|A|A|A 10.0996 33.7471 58.4246 67.2266 96.8639 138.6839 144.3325 185.3281 205.2918 232.5005 252.2141 296.9474 392.5781 403.9567 408.8437 442.1162 492.6077 498.5188 613.9999 659.8124 679.8058 702.0557 765.8967 795.2221 799.4337 815.7461 865.5541 873.1850 904.9259 955.2691 969.0372 979.8753 990.4521 996.7613 1008.3816 1018.1674 1019.7331 1052.3474 1069.2816 1086.3252 1115.5529 1152.9321 1173.5600 1181.5708 1201.0184 1237.7725 1242.3761 1280.4356 1292.8507 1314.6511 1323.2087 1360.4969 1388.5827 1389.6100 1437.6434 1464.9009 1467.6225 1475.5478 1477.8422 1485.1943 1583.8373 1611.0686 1618.1773 1689.0149 2968.2930 2980.4386 3000.8980 3030.5196 3065.0633 3068.0087 3078.3083 3086.2052 3110.6478 3129.3655 3141.9787 3154.8558 3166.8010 3178.5700 4.1168 3.7208 4.6834 2.7833 3.3304 2.6728 3.0767 1.9913 3.1990 2.1318 2.7135 4.2191 5.6767 2.8268 2.4448 3.6502 2.5971 5.7655 6.4407 6.3912 5.0319 1.6043 1.6426 2.1687 2.4374 1.8713 1.2444 2.9249 2.6604 1.4202 1.5658 1.2427 6.2529 1.3847 1.3272 2.1337 2.5624 2.8133 1.8230 1.7212 2.7106 1.8911 1.0568 1.1261 1.2148 2.3234 1.3818 1.2479 1.2800 1.3240 1.4004 1.5010 1.2012 9.9658 2.2442 1.0746 1.0928 1.0436 2.2809 1.0628 6.9541 6.2647 9.7326 6.5159 1.0623 1.0355 1.0570 1.0966 1.1049 1.0938 1.0989 1.1010 1.0910 1.0854 1.0892 1.0940 1.0979 1.0977 0.0002 0.0025 0.0094 0.0074 0.0184 0.0303 0.0378 0.0403 0.0794 0.0679 0.1017 0.2192 0.5155 0.2718 0.2408 0.4204 0.3713 0.8442 1.4306 1.6394 1.3701 0.4659 0.5677 0.8080 0.9178 0.7337 0.5493 1.3139 1.2836 0.7636 0.8663 0.7030 3.6141 0.8106 0.7951 1.3032 1.5699 1.8356 1.2281 1.1967 1.9875 1.4810 0.8576 0.9263 1.0324 2.0973 1.2566 1.2055 1.2605 1.3482 1.4446 1.6369 1.3647 11.3383 2.7329 1.3587 1.3868 1.3387 2.9350 1.3812 10.2781 9.5803 15.0151 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