Gaussian 09 GINC-KIMIK2021 CBGUSER 000232536 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,11,12,4,10,8,9,7,5,6,3,14,1,2/E:(2,3)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1C3CC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s5;s6;s7;s1s2s10;s4;s4;s10;s10;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30153.inp" -scrdir="/scratch/" chk=000232536.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232536 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 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 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 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 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 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 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 30 14 4 5 6 10 15 16 8 11 9 12 8 9 13 19 20 14 17 18 21 22 23 24 25 26 27 28 29 1.3807 0.9931 1.208 1.5041 1.4108 1.4107 1.5353 1.1151 1.1111 1.4018 1.4967 1.4015 1.497 1.4006 1.4008 1.4949 1.087 1.0869 1.496 1.1143 1.1124 1.0992 1.1017 1.0981 1.1001 1.0995 1.098 1.0979 1.098 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 14 4 4 5 3 3 3 10 10 15 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 4 4 4 14 14 17 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 30 5 6 6 10 15 16 15 16 16 8 11 11 9 12 12 9 13 13 7 19 19 7 20 20 14 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 10 10 112.8663 120.3452 120.4922 119.1626 110.6458 110.5689 110.6887 109.7223 110.0943 104.9783 120.1323 121.4884 118.3758 120.1615 121.3005 118.5348 119.4862 120.2171 120.2925 120.5383 119.6917 119.77 120.5188 119.7358 119.7454 111.2362 110.1392 110.6901 108.9362 110.8307 104.8049 110.7625 112.4509 112.153 107.1058 107.2043 106.8604 112.1677 110.7226 112.3452 107.2866 106.9001 107.1255 112.4017 112.2746 110.5116 107.0349 107.1623 107.1617 119.2716 109.672 131.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 30 30 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 11 11 3 3 3 8 8 8 3 3 12 12 3 3 3 9 9 9 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 17 17 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 14 14 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 2 10 10 15 16 10 15 16 8 11 8 11 9 12 9 12 14 17 18 14 17 18 14 17 18 7 19 7 19 21 22 23 21 22 23 7 20 7 20 24 25 26 24 25 26 5 19 5 19 6 20 6 20 27 28 29 27 28 29 1 2 1 2 1 2 0.4928 -178.8231 90.8953 -30.8786 -146.778 -89.058 149.1681 33.2687 -179.7687 -0.459 0.1852 179.4949 179.7659 0.4265 -0.188 -179.5274 -171.4892 -50.6027 64.8289 -49.2187 71.6677 -172.9006 65.8373 -173.2762 -57.8445 -0.03 -179.9977 -179.3609 0.6714 -92.1207 27.6821 148.1511 87.2007 -152.9964 -32.5275 0.0355 -179.9848 179.393 -0.6273 -36.1274 83.6879 -156.5827 144.5228 -95.6619 24.0674 -0.1238 179.8438 -179.3795 0.5881 0.1211 -179.8586 179.3762 -0.6035 -152.6455 -31.8975 87.6859 28.1049 148.8529 -91.5637 -148.4538 32.3376 89.9559 -89.2527 -24.852 155.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6285 LenP2D= 21133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.71D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00155 0.00166 0.00298 0.00779 0.00835 0.01450 0.01528 0.01644 0.01714 0.01945 0.02049 0.02053 0.02072 0.02083 0.02106 0.03881 0.04366 0.05139 0.05301 0.05643 0.07065 0.07100 0.07153 0.07186 0.07196 0.07245 0.09167 0.09685 0.12882 0.13376 0.15499 0.15935 0.15994 0.16000 0.16000 0.16002 0.16006 0.16010 0.16037 0.16074 0.16228 0.16503 0.21956 0.22169 0.23084 0.23556 0.23762 0.24993 0.25013 0.25061 0.25413 0.27060 0.29107 0.29523 0.32115 0.32229 0.32342 0.32499 0.32692 0.32813 0.32994 0.33081 0.33488 0.33662 0.33737 0.33808 0.33865 0.33902 0.33912 0.34002 0.34247 0.34600 0.35169 0.35478 0.41684 0.43888 0.45037 0.45467 0.46163 0.48088 0.48867 0.51245 0.86205 RFO step: Lambda=-1.48414645D-07. 1 2 3 0.00161061 0.00000182 0.00000000 0.00000162 0.00000043 0.00000043 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 R29 R30 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 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.65588 1.88218 2.36336 2.88060 2.69890 2.69846 2.92837 2.08602 2.08597 2.67575 2.87674 2.67639 2.87667 2.67419 2.67363 2.87125 2.07455 2.07442 2.86424 2.09151 2.09130 2.09081 2.09210 2.08487 2.09209 2.09080 2.08480 2.08692 2.08747 2.09322 1.90410 2.10106 2.10096 2.08088 1.94793 1.93690 1.93711 1.89492 1.89509 1.84849 2.08694 2.11900 2.07721 2.08687 2.11922 2.07706 2.05639 2.11266 2.11398 2.12762 2.07546 2.08010 2.12764 2.07552 2.08003 1.96927 1.93910 1.93959 1.88688 1.88748 1.83558 1.96164 1.94883 1.93325 1.86398 1.87575 1.87608 1.94895 1.96133 1.93340 1.86394 1.87611 1.87582 1.94641 1.94624 1.93966 1.88500 1.87211 1.87083 2.12481 1.93756 2.22082 0.00019 -3.14104 1.55739 -0.55876 -2.60929 -1.55840 2.60864 0.55812 -3.11022 0.03971 0.00586 -3.12740 3.11058 -0.03967 -0.00551 3.12743 -3.14121 -1.01890 1.01852 -1.00085 1.12146 -3.12430 1.00123 3.12354 -1.12222 -0.00525 3.13836 3.12821 -0.01137 -0.99780 1.09655 -3.09631 2.15208 -2.03676 0.05357 0.00451 -3.13921 -3.12864 0.01083 -1.09405 1.00010 3.09859 2.03893 -2.15010 -0.05161 0.00406 -3.13955 -3.11868 0.02090 -0.00369 3.14004 3.11904 -0.02042 -2.68104 -0.57213 1.51414 0.48003 2.58894 -1.60798 -3.13739 0.00459 0.99421 -2.14700 -0.98475 2.15723 0.00020 0.00003 -0.00010 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 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-0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00026 0.00008 -0.00006 0.00001 -0.00004 -0.00011 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00016 -0.00008 0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00025 -0.00009 0.00002 0.00006 0.00024 -0.00003 -0.00023 -0.00017 -0.00005 0.00024 -0.00005 0.00004 0.00002 0.00000 -0.00006 0.00006 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00005 0.00005 -0.00021 0.00018 -0.00001 0.00007 -0.00036 0.00034 -0.00008 0.00002 -0.00010 -0.00002 0.00007 0.00013 -0.00008 -0.00007 -0.00007 0.00003 0.00010 0.00010 -0.00006 -0.00007 -0.00006 0.00009 0.00006 0.00005 -0.00018 0.00006 0.00012 -0.00044 -0.00047 -0.00078 -0.00070 -0.00083 -0.00080 -0.00072 -0.00085 -0.00011 -0.00038 -0.00009 -0.00036 0.00010 0.00013 0.00008 0.00011 0.00142 0.00151 0.00204 0.00142 0.00150 0.00203 0.00159 0.00167 0.00221 0.00003 -0.00004 0.00030 0.00023 -0.00142 -0.00149 -0.00138 -0.00170 -0.00177 -0.00166 -0.00002 0.00001 -0.00004 -0.00001 -0.00224 -0.00230 -0.00227 -0.00222 -0.00228 -0.00225 0.00004 0.00011 0.00007 0.00014 -0.00004 -0.00007 -0.00007 -0.00010 -0.00049 -0.00046 -0.00048 -0.00046 -0.00043 -0.00045 -0.00235 -0.00238 -0.00250 -0.00253 -0.00276 -0.00279 0.00026 0.00001 -0.00008 0.00000 0.00008 -0.00001 0.00021 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00012 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00031 -0.00001 0.00003 -0.00002 -0.00005 0.00007 -0.00001 0.00009 -0.00015 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00013 -0.00001 -0.00018 0.00014 -0.00012 0.00035 -0.00003 0.00005 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00002 -0.00005 0.00008 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00010 0.00011 0.00010 -0.00009 0.00087 0.00074 0.00064 0.00061 0.00048 0.00038 -0.00035 0.00044 -0.00009 0.00070 0.00032 0.00033 0.00005 0.00007 -0.00063 -0.00055 -0.00024 -0.00052 -0.00044 -0.00012 -0.00048 -0.00041 -0.00009 0.00004 0.00038 -0.00073 -0.00039 0.00001 -0.00003 -0.00002 0.00079 0.00075 0.00076 0.00003 0.00000 0.00002 -0.00002 -0.00106 -0.00094 -0.00097 -0.00105 -0.00092 -0.00096 0.00004 -0.00030 0.00004 -0.00030 -0.00008 -0.00004 -0.00008 -0.00004 -0.00091 -0.00093 -0.00093 -0.00091 -0.00093 -0.00093 -0.00071 -0.00091 -0.00071 -0.00091 -0.00113 -0.00133 0.00052 0.00009 -0.00013 0.00002 0.00003 -0.00012 0.00019 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00008 0.00005 -0.00004 0.00002 0.00003 0.00002 0.00015 -0.00019 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00056 -0.00009 0.00006 0.00004 0.00019 0.00004 -0.00024 -0.00008 -0.00019 0.00029 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00006 0.00005 -0.00034 0.00017 -0.00019 0.00021 -0.00048 0.00069 -0.00011 0.00007 -0.00010 -0.00006 0.00011 0.00011 -0.00007 -0.00005 -0.00011 0.00011 0.00004 0.00009 -0.00008 -0.00007 -0.00005 0.00010 0.00008 0.00004 -0.00019 -0.00004 0.00023 -0.00034 -0.00056 0.00010 0.00005 -0.00019 -0.00019 -0.00024 -0.00048 -0.00046 0.00005 -0.00018 0.00034 0.00042 0.00046 0.00014 0.00018 0.00079 0.00095 0.00180 0.00090 0.00106 0.00191 0.00111 0.00127 0.00211 0.00007 0.00034 -0.00043 -0.00016 -0.00142 -0.00153 -0.00141 -0.00090 -0.00101 -0.00089 0.00001 0.00001 -0.00002 -0.00003 -0.00330 -0.00324 -0.00324 -0.00327 -0.00320 -0.00320 0.00008 -0.00019 0.00011 -0.00017 -0.00012 -0.00012 -0.00015 -0.00014 -0.00140 -0.00139 -0.00141 -0.00138 -0.00136 -0.00139 -0.00307 -0.00330 -0.00322 -0.00344 -0.00389 -0.00411 2.65640 1.88227 2.36323 2.88062 2.69893 2.69834 2.92856 2.08601 2.08597 2.67572 2.87675 2.67641 2.87675 2.67423 2.67360 2.87127 2.07458 2.07444 2.86440 2.09132 2.09131 2.09082 2.09211 2.08484 2.09212 2.09075 2.08480 2.08691 2.08747 2.09321 1.90353 2.10097 2.10101 2.08093 1.94812 1.93694 1.93687 1.89484 1.89489 1.84879 2.08688 2.11904 2.07723 2.08688 2.11922 2.07706 2.05637 2.11263 2.11403 2.12766 2.07545 2.08008 2.12764 2.07546 2.08008 1.96893 1.93928 1.93939 1.88709 1.88700 1.83627 1.96153 1.94890 1.93315 1.86392 1.87586 1.87620 1.94889 1.96128 1.93329 1.86405 1.87615 1.87591 1.94633 1.94617 1.93961 1.88509 1.87219 1.87087 2.12462 1.93752 2.22105 -0.00015 3.14159 1.55748 -0.55871 -2.60948 -1.55859 2.60840 0.55764 -3.11068 0.03976 0.00568 -3.12706 3.11100 -0.03922 -0.00537 3.12760 -3.14042 -1.01794 1.02032 -0.99995 1.12253 -3.12239 1.00233 3.12481 -1.12011 -0.00518 3.13870 3.12778 -0.01153 -0.99922 1.09502 -3.09772 2.15117 -2.03777 0.05267 0.00452 -3.13921 -3.12866 0.01080 -1.09736 0.99686 3.09535 2.03566 -2.15330 -0.05482 0.00414 -3.13974 -3.11857 0.02073 -0.00381 3.13992 3.11888 -0.02057 -2.68244 -0.57352 1.51272 0.47866 2.58758 -1.60936 -3.14045 0.00130 0.99099 -2.15044 -0.98863 2.15312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000023 0.007464 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.211124e-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 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 30 14 4 5 6 10 15 16 8 11 9 12 8 9 13 19 20 14 17 18 21 22 23 24 25 26 27 28 29 1.4054 0.996 1.2506 1.5243 1.4282 1.428 1.5496 1.1039 1.1038 1.4159 1.5223 1.4163 1.5223 1.4151 1.4148 1.5194 1.0978 1.0977 1.5157 1.1068 1.1067 1.1064 1.1071 1.1033 1.1071 1.1064 1.1032 1.1043 1.1046 1.1077 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A47 A48 A49 A50 A51 A52 14 4 4 5 3 3 3 10 10 15 3 3 8 3 3 9 8 8 9 5 5 7 6 6 7 4 4 4 14 14 17 5 5 5 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 30 5 6 6 10 15 16 15 16 16 8 11 11 9 12 12 9 13 13 7 19 19 7 20 20 14 17 18 17 18 18 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 2 10 10 109.0966 120.382 120.3759 119.2259 111.6082 110.9762 110.9884 108.5708 108.5805 105.9107 119.5728 121.4099 119.0156 119.5689 121.4224 119.0069 117.8227 121.0463 121.122 121.9039 118.915 119.181 121.9045 118.9186 119.1768 112.8307 111.1025 111.1301 108.1103 108.1446 105.1707 112.3937 111.6599 110.7672 106.7985 107.4728 107.4917 111.6667 112.3758 110.7758 106.7956 107.4933 107.4767 111.5213 111.5114 111.1343 108.0023 107.2642 107.1905 121.7425 111.0142 127.2434 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 30 30 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 11 11 3 3 3 8 8 8 3 3 12 12 3 3 3 9 9 9 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 17 17 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 14 14 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 2 10 10 15 16 10 15 16 8 11 8 11 9 12 9 12 14 17 18 14 17 18 14 17 18 7 19 7 19 21 22 23 21 22 23 7 20 7 20 24 25 26 24 25 26 5 19 5 19 6 20 6 20 27 28 29 27 28 29 1 2 1 2 1 0.011 180.0318 89.2317 -32.0146 -149.501 -89.2896 149.4641 31.9776 -178.2022 2.2752 0.336 -179.1865 178.2229 -2.2732 -0.3154 179.1885 -179.9783 -58.3785 58.3572 -57.3447 64.2551 -179.0093 57.3661 178.9659 -64.2985 -0.3006 179.8146 179.2334 -0.6514 -57.17 62.8275 -177.4056 123.3049 -116.6976 3.0692 0.2583 -179.8637 -179.2576 0.6204 -62.6846 57.3017 177.5361 116.822 -123.1917 -2.9572 0.2328 -179.8827 -178.687 1.1975 -0.2114 179.9109 178.7076 -1.1702 -153.6121 -32.7806 86.7537 27.5038 148.3353 -92.1304 -179.7589 0.2633 56.964 -123.0138 -56.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 176.12719999999996 AuxInfo=1/0/N:13,11,12,4,10,8,9,7,5,6,3,14,1,2/E:(2,3)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1C3CC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s5;s6;s7;s1s2s10;s4;s4;s10;s10;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235375 0.000000 4.820522 4.392533 0.000000 3.639226 2.961642 1.504076 0.000000 5.679403 5.032692 1.410761 2.529128 0.000000 5.462309 5.420317 1.410717 2.530946 2.433097 0.000000 7.358580 7.157033 2.821728 4.325799 2.433524 2.433240 0.000000 6.899194 6.418423 2.437409 3.816293 1.401839 2.801980 1.400584 0.000000 6.722409 6.724837 2.437453 3.817412 2.802420 1.401521 1.400846 2.419804 0.000000 2.352673 2.463953 2.499523 1.535256 3.347857 3.332958 5.072132 4.569367 4.558400 0.000000 5.675906 4.644327 2.536925 2.952481 1.496670 3.819013 3.787552 2.489863 4.298506 3.576848 0.000000 5.208736 5.474354 2.534857 2.951719 3.817871 1.497011 3.789149 4.298506 2.491945 3.543992 5.071715 0.000000 8.777684 8.637691 4.316610 5.820686 3.802021 3.802395 1.494923 2.510761 2.511933 6.522127 4.998385 5.001812 0.000000 1.380734 1.208038 3.821789 2.501756 4.601829 4.699887 6.514913 5.916367 5.992368 1.495984 4.486107 4.689000 7.980255 0.000000 4.010019 2.677924 2.164323 1.115128 2.682377 3.401206 4.832126 4.059031 4.563344 2.180825 2.570735 3.961851 6.298750 2.674597 0.000000 3.803641 3.182782 2.162751 1.111063 3.389475 2.696296 4.833142 4.555566 4.069018 2.182558 3.944715 2.596036 6.300436 2.808542 1.765902 0.000000 2.862278 2.990537 2.684225 2.185553 3.086587 3.648516 4.891255 4.223458 4.647655 1.114284 3.111030 4.188819 6.268090 2.135766 2.602608 3.105520 0.000000 2.422944 3.293854 2.804063 2.191174 3.839716 3.165237 5.077722 4.860741 4.350508 1.112404 4.383465 3.056627 6.464137 2.158465 3.108709 2.520323 1.764240 0.000000 7.662731 7.071153 3.420365 4.685320 2.157831 3.888962 2.157540 1.086983 3.405017 5.375542 2.677634 5.385446 2.715108 6.651185 4.753923 5.495935 4.880814 5.756354 0.000000 7.378289 7.560878 3.420566 4.687197 3.889332 2.157960 2.157455 3.404744 1.086913 5.359167 5.385361 2.681610 2.716467 6.771352 5.507703 4.769365 5.524046 4.977984 4.302727 0.000000 5.407649 4.613055 3.078384 3.365494 2.148183 4.324018 4.263023 2.994909 4.793236 3.508015 1.099213 5.527450 5.408900 4.360750 3.093351 4.455528 2.740780 4.293792 3.069507 5.858868 0.000000 5.227089 3.846711 2.712877 2.577328 2.170958 4.099762 4.571979 3.386867 4.847633 3.313259 1.101672 5.138639 5.874805 3.924269 1.829767 3.475746 3.079057 4.280480 3.690647 5.917059 1.770406 0.000000 6.739931 5.567405 3.401504 3.942502 2.164569 4.560612 4.038607 2.661048 4.807049 4.669884 1.098117 5.898199 5.025268 5.523788 3.451187 4.854295 4.190246 5.471590 2.445660 5.871903 1.768666 1.766721 0.000000 4.867945 4.901651 2.739207 2.647106 4.113766 2.166610 4.546169 4.839848 3.355874 3.400390 5.169167 1.100146 5.838134 4.274129 3.548487 1.914561 4.258687 3.082235 5.908829 3.645596 5.700516 5.000659 6.013026 0.000000 4.698725 5.407666 3.016098 3.248211 4.281999 2.148183 4.309875 4.795832 3.058463 3.337671 5.460830 1.099475 5.484808 4.451320 4.350445 3.005459 3.950781 2.547765 5.861973 3.177961 5.715245 5.556804 6.382945 1.771448 0.000000 6.223934 6.519344 3.426310 3.986960 4.580109 2.167155 4.022195 4.809563 2.634537 4.641095 5.928552 1.098025 4.997822 5.758556 4.938169 3.541380 5.263663 4.105155 5.874618 2.392035 6.447240 6.050404 6.658601 1.765874 1.767906 0.000000 9.058798 9.156418 4.845430 6.324348 4.569790 4.063876 2.165877 3.395902 2.681675 6.908092 5.862380 5.029465 1.097861 8.394528 6.945126 6.717086 6.702698 6.674717 3.719287 2.472030 6.199527 6.714433 6.004818 5.978266 5.396256 4.863715 0.000000 9.136325 8.987081 4.843137 6.321373 4.070786 4.559631 2.164448 2.693066 3.384044 6.898590 5.038937 5.849612 1.098026 8.342174 6.715145 6.943535 6.473742 6.907723 2.496733 3.700888 5.298597 6.028056 4.941087 6.682056 6.238957 5.957432 1.765577 0.000000 9.480419 9.153539 4.808237 6.285521 4.279598 4.299823 2.144357 3.018312 3.047324 7.179380 5.413681 5.449762 1.100330 8.593561 6.665568 6.671296 7.008547 7.190200 3.114561 3.163932 5.982432 6.215684 5.290233 6.183703 6.091931 5.330252 1.768882 1.769008 0.000000 0.993138 2.361411 5.699072 4.419068 6.527448 6.385730 8.302862 7.791539 7.673650 3.248594 6.392270 6.082327 9.735343 1.989583 4.632116 4.502247 3.726689 3.403705 8.524475 8.332426 6.113288 5.838442 7.420894 5.641093 5.596229 7.076386 10.038415 10.086588 10.416037 0.000000 1.3673088 0.3459776 0.2965412 -9.90242 -9.90082 -9.90040 -9.89781 -9.88574 -9.88543 -9.88523 -9.88370 -9.88228 -1.03378 -0.94483 -0.78832 -0.73744 -0.71014 -0.70151 -0.64014 -0.63293 -0.61107 -0.58546 -0.53924 -0.51551 -0.49924 -0.45992 -0.44803 -0.42664 -0.41644 -0.41103 -0.38351 -0.38098 -0.37295 -0.36964 -0.36555 -0.35594 -0.35502 -0.34857 -0.34289 -0.33881 -0.32940 -0.31574 -0.30340 -0.28759 -0.28294 -0.28141 -0.27671 -0.23592 -0.20609 -0.20021 -0.04165 -0.02485 -0.02106 0.04329 0.07654 0.09000 0.09609 0.09964 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2.316906 5.904238 1.781674 1.782440 0.000000 5.803859 4.897712 2.924195 3.020699 4.255911 2.188005 4.495558 4.868522 3.255094 3.919530 5.390837 1.107085 5.745155 4.735777 3.851984 2.304248 4.794544 3.672026 5.946030 3.454844 5.677851 5.409025 6.325899 0.000000 4.744919 4.570414 2.899911 2.926387 4.251863 2.196301 4.539277 4.891024 3.299473 3.088697 5.376966 1.106403 5.812006 4.009159 4.004842 2.561047 3.901323 2.400445 5.970261 3.514783 5.378708 5.680191 6.309539 1.776976 0.000000 6.503019 6.163322 3.482186 4.081682 4.637597 2.173897 4.023652 4.828527 2.609262 4.637328 6.022761 1.103230 5.001727 5.695901 5.069975 3.701818 5.319783 4.040660 5.904301 2.317042 6.309406 6.326155 6.811129 1.782422 1.781682 0.000000 9.200477 9.224202 4.907287 6.403697 4.630143 4.114884 2.181575 3.435482 2.714466 7.002014 5.949655 5.097264 1.104350 8.499963 7.029767 6.796734 6.925799 6.689544 3.763046 2.497725 6.583363 6.642027 5.953141 5.851066 5.786617 4.793773 0.000000 9.175254 9.217853 4.907423 6.403365 4.128066 4.618639 2.181673 2.734256 3.419780 6.984325 5.119984 5.930831 1.104641 8.484640 6.808460 7.030262 6.669784 6.895369 2.535744 3.737410 5.796827 5.883523 4.824589 6.636766 6.553744 5.927573 1.787137 0.000000 9.636993 9.295198 4.887283 6.389545 4.348132 4.376441 2.179263 3.067673 3.106486 7.291506 5.493890 5.540369 1.107685 8.746303 6.777793 6.790999 7.218698 7.231078 3.157413 3.224378 6.356811 5.987321 5.367324 6.033636 6.397962 5.429646 1.781190 1.780580 0.000000 0.996008 2.392382 5.794457 4.517229 6.547927 6.546711 8.400118 7.813321 7.812756 3.275040 6.352305 6.350088 9.847197 1.970584 4.668551 4.667035 3.543729 3.541521 8.505591 8.504742 5.495550 6.453647 7.268286 6.448846 5.494162 7.266734 10.162089 10.139000 10.557581 0.000000 1.3207803 0.3316039 0.2910531 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6273 LenP2D= 20986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.89D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.175688286179 -616.232764043346 -0.057075757167 -616.434493820784 -0.201729777438 -615.609724419297 0.824769401487 -616.436678318122 -0.826953898825 -616.528471003961 -0.091792685839 -616.529252176981 -0.000781173021 -616.529434128325 -0.000181951344 -616.529447695835 -0.000013567509 -616.529423224530 0.000024471305 -616.529422874610 0.000000349920 -616.529423672296 -0.000000797686 -616.529423715831 -0.000000043535 -616.529423752722 -0.000000036892 -616.529423753684 -0.000000000962 -616.529423753753 -0.000000000069 -616.529423753767 -0.000000000015 -616.529423754 17 6.141354037528e+02 -3.171430490049e+03 1.073491363789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68157072e-01 -2.80048609e-01 4.34558317e-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 29 30 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 1 1 0.008264808 -0.018301103 0.024406677 0.015899491 0.039646264 -0.055589076 0.000812493 -0.000498852 -0.005102380 0.001908813 0.004552829 -0.014043084 -0.000889996 0.006036328 -0.001696079 -0.001689122 -0.006506986 -0.001380175 -0.007232666 0.000131212 0.005013608 0.000993463 -0.002990236 -0.000113116 0.001072523 0.002614403 -0.000248423 -0.010381646 -0.002074115 0.004700586 0.006800866 0.009229635 -0.004472832 0.005293032 -0.009079388 -0.002964022 -0.011279052 -0.000030609 0.002035951 -0.008394030 -0.027700872 0.042068749 0.001361046 -0.006642585 0.005432189 0.001388693 0.003149652 0.004092829 0.002465989 -0.000753218 -0.004011865 0.004385511 0.004683215 -0.003556757 -0.003214112 0.005809683 0.000669466 -0.003116311 -0.005775932 0.000804595 0.003056272 0.003246784 0.004331608 0.000141329 0.002495977 0.000401039 -0.003801711 0.002214958 0.000013336 0.001945797 -0.001915498 -0.001158914 0.003900841 -0.002798588 0.003752171 -0.003672229 -0.001848622 0.000392262 -0.000557886 -0.004241209 0.001481856 -0.000704896 0.004163949 0.001655111 -0.004200362 0.000133718 -0.003354570 -0.000556950 0.003049204 -0.003560738 0.055589076 0.010528919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.537210873866 -616.541803013004 -0.004592139138 -616.541826166499 -0.000023153495 -616.541829328014 -0.000003161515 -616.541840744631 -0.000011416617 -616.541862327336 -0.000021582705 -616.541862648024 -0.000000320688 -616.541862543655 0.000000104368 -616.541862674864 -0.000000131209 -616.541862678496 -0.000000003632 -616.541862678848 -0.000000000351 -616.541862678878 -0.000000000031 -616.541862678886 -0.000000000008 -616.541862679 13 6.134121441021e+02 -3.146540645711e+03 1.061473842953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811923 -18.770197 -10.040497 -9.920968 -9.908322 -9.908279 -9.906829 -9.903317 -9.901152 -9.890981 -9.890925 -9.890837 -9.890806 -9.888079 -1.018091 -0.938231 -0.780311 -0.731605 -0.703856 -0.696906 -0.637387 -0.630188 -0.608522 -0.584275 -0.535011 -0.513578 -0.498500 -0.453905 -0.444874 -0.420320 -0.418144 -0.412359 -0.379782 -0.378529 -0.367599 -0.363994 -0.363426 -0.354112 -0.354012 -0.348007 -0.342131 -0.341313 -0.330999 -0.318881 -0.307908 -0.286896 -0.283972 -0.283005 -0.278073 -0.236595 -0.206970 -0.199862 -0.053871 -0.028922 -0.025253 0.037399 0.069898 0.090219 0.091538 0.095834 0.105625 0.112597 0.126012 0.132800 0.134748 0.150253 0.150848 0.155335 0.157558 0.160549 0.165487 0.173971 0.177134 0.178097 0.181187 0.191665 0.213253 0.217703 0.219958 0.241214 0.248319 0.250571 0.257654 0.270276 0.272005 0.291024 0.292317 0.298264 0.310293 0.313959 0.323336 0.335037 0.350458 0.355450 0.381034 0.384793 0.389569 0.393502 0.406032 0.407172 0.408772 0.422315 0.425464 0.441859 0.452413 0.455566 0.469862 0.473714 0.480011 0.491647 0.501892 0.534482 0.538357 0.544548 0.591658 0.607309 0.613535 0.638523 0.647861 0.661045 0.700691 0.703775 0.761056 0.778078 0.781930 0.787262 0.810463 0.845668 0.845723 0.891621 0.901261 0.912239 0.930941 0.933336 0.993479 1.006692 1.016818 1.051553 1.060451 1.062984 1.080483 1.098708 1.112510 1.120548 1.128297 1.148553 1.180350 1.190639 1.222875 1.235867 1.291238 1.305743 1.326218 1.375146 1.426357 1.493926 1.567127 1.673406 22.317201 22.403041 22.554730 22.608080 22.613741 22.632309 22.647009 22.651784 22.681254 22.717024 22.727600 22.829810 41.450772 41.519375 29.116198 29.117204 15.958054 15.955737 15.955048 15.955454 15.956054 15.954630 15.956442 15.953655 15.953888 15.955809 15.955851 15.956088 2.510850 2.857897 1.453910 1.449852 1.473882 1.522204 1.534706 1.352402 1.499712 1.650259 1.742753 1.422621 1.421355 1.419575 1.031609 1.604078 1.247181 1.972485 1.273215 1.129009 1.140034 0.967906 1.224606 1.223470 1.096150 1.755293 1.279380 1.183635 1.844330 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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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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0.25611 0.51252 0.25375 0.50838 0.25617 0.51059 0.26546 0.51254 0.25356 0.51064 0.26659 0.51025 0.26678 0.50726 0.25900 0.47331 0.15112 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 29 30 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 H H -0.414729 -0.230653 0.215666 -0.558250 0.333860 0.334851 0.482275 -0.615348 -0.624729 -0.514130 -0.846676 -0.846824 -0.816048 0.183125 0.238483 0.238338 0.265928 0.266081 0.233533 0.233759 0.223871 0.235522 0.233736 0.235447 0.223952 0.233900 0.222770 0.222973 0.233746 0.375571 0.00000 -2.74755355e-01 -4.91453668e-03 4.66975841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6984 -0.0125 1.1869 1.3772 -78.4317 -77.7061 -90.5580 -0.1298 5.3003 0.2087 3.8002 4.5258 -8.3260 -0.1298 5.3003 0.2087 27.3114 -0.6340 -9.0381 -3.0443 -0.5422 45.0583 -6.6947 -0.0502 -1.0935 0.3850 -3175.7448 -932.7067 -324.2304 -8.8347 222.1171 -6.2407 -3.4731 -3.6354 -3.2732 -748.8599 -735.2028 -211.2678 1.3493 -4.5886 -3.2960 0 -616.5418627 5.669E-9 5.255E-5 2.8253875,3.3648261,-6.1902136,-0.0965179,3.9406394,0.1551508 C01 [X(C12H16O2)] -0.2747554 -0.0049145 0.4669758 @ 0.000066170 -0.000005024 0.000233968 -0.000008542 -0.000008850 0.000114300 -0.000029116 -0.000069961 0.000000136 -0.000012681 0.000058789 -0.000068401 0.000007921 0.000019521 0.000038538 0.000006927 0.000046475 -0.000018076 -0.000007770 -0.000028229 -0.000002904 0.000022103 -0.000004773 -0.000014421 -0.000010805 0.000023415 0.000002857 -0.000053461 0.000027336 0.000187661 -0.000002734 0.000022282 -0.000015733 0.000027466 -0.000035492 -0.000009826 -0.000032407 -0.000001350 -0.000008624 -0.000056489 0.000013420 -0.000311930 0.000008911 0.000009646 0.000017478 -0.000011305 -0.000028063 0.000029772 0.000012421 -0.000005925 -0.000047406 0.000030780 -0.000028589 -0.000041046 -0.000005328 0.000005879 -0.000011538 0.000002142 -0.000008420 -0.000007216 0.000000728 -0.000009083 -0.000001737 0.000014522 -0.000001384 -0.000003039 -0.000005042 -0.000018207 -0.000003233 -0.000003828 -0.000000681 -0.000002293 0.000001298 0.000013717 0.000007278 -0.000004321 0.000009780 0.000006159 0.000006457 -0.000006232 -0.000019979 0.000006267 0.000000677 -0.000006625 0.000008440 0.000008495 -0.000012228 0.000021276 0.000000831 -0.000031891 176.12719999999996 AuxInfo=1/0/N:13,11,12,4,10,8,9,7,5,6,3,14,1,2/E:(2,3)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1C3CC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s5;s6;s7;s1s2s10;s4;s4;s10;s10;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000232536 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,11,12,4,10,8,9,7,5,6,3,14,1,2/E:(2,3)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1C3CC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s5;s6;s7;s1s2s10;s4;s4;s10;s10;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30998.inp" -scrdir="/scratch/" chk=000232536-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 000232536 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 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 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 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 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 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| 0.000312 0.000053 0.169866 0.030687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.741811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.1128114519 172 400 172 52 52 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 30 30 30 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 0 0 176.12719999999996 AuxInfo=1/0/N:13,11,12,4,10,8,9,7,5,6,3,14,1,2/E:(2,3)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1C3CC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s5;s6;s7;s1s2s10;s4;s4;s10;s10;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321372 0.000000 4.950959 4.416018 0.000000 3.791823 2.906236 1.524349 0.000000 5.689897 5.277373 1.428197 2.562333 0.000000 5.688103 5.279793 1.427963 2.562054 2.463804 0.000000 7.468845 7.268703 2.868984 4.393026 2.474953 2.475003 0.000000 6.908512 6.650965 2.457787 3.857627 1.415944 2.824263 1.415120 0.000000 6.907505 6.653184 2.457832 3.857696 2.824227 1.416286 1.414827 2.423479 0.000000 2.408386 2.481096 2.542591 1.549629 3.388729 3.389006 5.148559 4.615621 4.616211 0.000000 5.593424 5.113224 2.573577 2.993006 1.522303 3.872723 3.851826 2.532458 4.345945 3.626648 0.000000 5.589993 5.118910 2.573501 2.992898 3.872832 1.522267 3.851696 4.345941 2.532603 3.627558 5.146942 0.000000 8.897321 8.785393 4.388235 5.912383 3.866939 3.867689 1.519401 2.555176 2.555875 6.623176 5.083936 5.084846 0.000000 1.405430 1.250639 3.899307 2.553693 4.733930 4.734333 6.628363 6.042962 6.043659 1.515691 4.679943 4.681221 8.117755 0.000000 4.070596 2.814184 2.178743 1.103876 2.721424 3.427163 4.905633 4.113035 4.602944 2.170129 2.613499 3.987232 6.397979 2.768660 0.000000 4.068470 2.817458 2.178875 1.103847 3.427648 2.721210 4.905768 4.603160 4.113168 2.170235 3.987567 2.613268 6.398398 2.768968 1.762130 0.000000 2.628726 3.175809 2.799573 2.204839 3.186841 3.806841 5.074839 4.354182 4.819528 1.106780 3.164921 4.367747 6.481861 2.136632 2.551660 3.100096 0.000000 2.625070 3.178962 2.799788 2.205105 3.806421 3.187779 5.074907 4.818789 4.355281 1.106670 4.366544 3.167017 6.482177 2.136997 3.100176 2.552426 1.758054 0.000000 7.611973 7.404729 3.447407 4.731216 2.171001 3.922053 2.173165 1.097806 3.420361 5.420663 2.710578 5.443730 2.755543 6.800326 4.815268 5.551456 4.995636 5.707016 0.000000 7.610437 7.408239 3.447379 4.731233 3.921948 2.171290 2.172800 3.420316 1.097737 5.421604 5.443663 2.710745 2.756723 6.801455 5.551092 4.815238 5.708301 4.997369 4.329978 0.000000 4.748038 4.561755 2.899347 2.924922 2.196561 4.251404 4.540164 3.300128 4.891383 3.086423 1.106412 5.376272 5.812257 4.006028 2.559406 4.003339 2.397427 3.898920 3.515650 5.970666 0.000000 5.809761 4.893926 2.925040 3.022617 2.187959 4.256207 4.494863 3.254104 4.868227 3.920775 1.107094 5.391664 5.743121 4.736890 2.306451 3.854129 3.671832 4.795537 3.453539 5.945545 1.777023 0.000000 6.505809 6.156777 3.482253 4.081727 2.173848 4.637532 4.023870 2.609191 4.828532 4.635580 1.103267 6.022760 5.000584 5.693802 3.702303 5.070507 4.037320 5.317466 2.316905 5.904239 1.781674 1.782440 0.000000 5.803859 4.897713 2.924196 3.020700 4.255911 2.188005 4.495559 4.868522 3.255094 3.919530 5.390837 1.107085 5.745155 4.735777 3.851984 2.304249 4.794544 3.672026 5.946030 3.454843 5.677852 5.409025 6.325899 0.000000 4.744919 4.570414 2.899912 2.926388 4.251864 2.196301 4.539278 4.891024 3.299473 3.088697 5.376966 1.106403 5.812006 4.009159 4.004843 2.561047 3.901324 2.400445 5.970261 3.514783 5.378708 5.680191 6.309539 1.776976 0.000000 6.503019 6.163323 3.482186 4.081683 4.637597 2.173897 4.023652 4.828526 2.609262 4.637329 6.022761 1.103230 5.001727 5.695901 5.069975 3.701818 5.319783 4.040660 5.904302 2.317042 6.309406 6.326155 6.811129 1.782421 1.781682 0.000000 9.200477 9.224203 4.907287 6.403697 4.630143 4.114884 2.181575 3.435482 2.714466 7.002014 5.949654 5.097264 1.104349 8.499963 7.029767 6.796734 6.925799 6.689544 3.763046 2.497725 6.583363 6.642027 5.953141 5.851065 5.786618 4.793774 0.000000 9.175254 9.217853 4.907422 6.403364 4.128065 4.618639 2.181672 2.734256 3.419780 6.984325 5.119983 5.930831 1.104641 8.484639 6.808460 7.030261 6.669784 6.895369 2.535745 3.737410 5.796826 5.883523 4.824589 6.636765 6.553744 5.927573 1.787136 0.000000 9.636992 9.295198 4.887282 6.389546 4.348132 4.376441 2.179263 3.067673 3.106486 7.291506 5.493890 5.540369 1.107685 8.746303 6.777793 6.790999 7.218698 7.231079 3.157414 3.224378 6.356811 5.987321 5.367325 6.033635 6.397962 5.429646 1.781189 1.780580 0.000000 0.996008 2.392381 5.794458 4.517229 6.547928 6.546711 8.400119 7.813321 7.812756 3.275040 6.352305 6.350089 9.847197 1.970585 4.668551 4.667036 3.543729 3.541521 8.505591 8.504742 5.495551 6.453647 7.268286 6.448847 5.494162 7.266735 10.162090 10.138999 10.557581 0.000000 C12H16O2 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 0 0 176.12719999999996 AuxInfo=1/0/N:13,11,12,4,10,8,9,7,5,6,3,14,1,2/E:(2,3)(6,7)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OO1C3CC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s5s7;s6s7;s4;s5;s6;s7;s1s2s10;s4;s4;s10;s10;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3207804 0.3316039 0.2910531 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= 6786 NPrTT= 34272 LenC2= 6273 LenP2D= 20986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.89D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.197750659116 -616.213014004584 -0.015263345468 -616.411996671052 -0.198982666468 -615.635198237241 0.776798433811 -616.469666445312 -0.834468208071 -616.539941183676 -0.070274738363 -616.541441748034 -0.001500564358 -616.541832883217 -0.000391135183 -616.541845398614 -0.000012515397 -616.541861903308 -0.000016504694 -616.541861299888 0.000000603420 -616.541862363352 -0.000001063463 -616.541862374994 -0.000000011642 -616.541862410375 -0.000000035381 -616.541862411712 -0.000000001337 -616.541862411782 -0.000000000070 -616.541862411796 -0.000000000013 -616.541862412 17 6.134121514350e+02 -3.146540685771e+03 1.061473860473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.51D+02 9.51D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 6.78D+01 3.11D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.40D-01 5.97D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 9.62D-05 1.44D-03. 52 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 8.83D-09 1.44D-05. 7 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.01D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.64D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.255 -0.096 134.804 11.073 -0.009 93.604 279.510 -0.218 247.659 32.926 0.051 176.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.700S 2017-12-20T03:36:11.000+01:00 -18.81192 -18.77020 -10.04050 -9.92097 -9.90832 -9.90828 -9.90683 -9.90332 -9.90115 -9.89098 -9.89092 -9.89084 -9.89081 -9.88808 -1.01809 -0.93823 -0.78031 -0.73161 -0.70386 -0.69691 -0.63739 -0.63019 -0.60852 -0.58428 -0.53501 -0.51358 -0.49850 -0.45391 -0.44487 -0.42032 -0.41814 -0.41236 -0.37978 -0.37853 -0.36760 -0.36399 -0.36343 -0.35411 -0.35401 -0.34801 -0.34213 -0.34131 -0.33100 -0.31888 -0.30791 -0.28690 -0.28397 -0.28300 -0.27807 -0.23660 -0.20697 -0.19986 -0.05387 -0.02892 -0.02525 0.03740 0.06990 0.09022 0.09154 0.09584 0.10563 0.11260 0.12601 0.13280 0.13475 0.15025 0.15085 0.15533 0.15756 0.16055 0.16549 0.17397 0.17713 0.17810 0.18119 0.19167 0.21325 0.21770 0.21996 0.24121 0.24832 0.25057 0.25765 0.27028 0.27201 0.29102 0.29232 0.29826 0.31029 0.31396 0.32334 0.33504 0.35046 0.35545 0.38103 0.38479 0.38957 0.39350 0.40603 0.40717 0.40877 0.42232 0.42547 0.44186 0.45241 0.45557 0.46986 0.47371 0.48001 0.49165 0.50189 0.53448 0.53836 0.54455 0.59166 0.60731 0.61353 0.63852 0.64786 0.66105 0.70069 0.70377 0.76106 0.77808 0.78192 0.78726 0.81046 0.84567 0.84572 0.89162 0.90126 0.91224 0.93094 0.93334 0.99348 1.00669 1.01682 1.05155 1.06045 1.06298 1.08048 1.09871 1.11251 1.12055 1.12830 1.14855 1.18035 1.19064 1.22287 1.23587 1.29124 1.30574 1.32622 1.37515 1.42636 1.49393 1.56713 1.67341 22.31720 22.40304 22.55473 22.60808 22.61374 22.63231 22.64701 22.65178 22.68125 22.71702 22.72760 22.82981 41.45077 41.51937 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 29 30 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 H H -0.414729 -0.230653 0.215662 -0.558245 0.333858 0.334855 0.482274 -0.615336 -0.624741 -0.514130 -0.846678 -0.846822 -0.816042 0.183124 0.238487 0.238333 0.265930 0.266078 0.233529 0.233761 0.223872 0.235526 0.233736 0.235443 0.223950 0.233900 0.222769 0.222972 0.233745 0.375571 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 -0.039158 -0.230653 0.215662 -0.081425 0.333858 0.334855 0.482274 -0.381806 -0.390980 0.017879 -0.153544 -0.153528 -0.136556 0.183124 0.00000 2.74825594e-01 -1.72120064e-03 4.66963211e-01 1.77254609e+02 -9.63440416e-02 1.34803567e+02 1.10733796e+01 -8.51066480e-03 9.36043927e+01 -32.5124 -7.3776 -0.0007 -0.0007 0.0004 8.1926 11.1089 18.2866 37.2334 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 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