Gaussian 09 GINC-KIMIK2023 CBGUSER 000208758 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:14,12,15,16,13,6,7,8,9,17,4,5,11,10,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30OO1N2C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s3s10;s1;s11;s12;s13;s15;s3s16;s6;s7;s8;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2288.inp" -scrdir="/scratch/" chk=000208758.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 000208758 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 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 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 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 R31 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 5 12 10 11 17 6 7 10 8 9 8 18 9 19 20 21 11 13 14 22 23 15 24 25 26 27 16 28 17 29 30 1.3645 1.4683 1.2134 1.358 1.3579 1.402 1.4157 1.4766 1.4037 1.4151 1.396 1.0931 1.3839 1.0961 1.0838 1.0878 1.52 1.405 1.5147 1.1034 1.1032 1.3982 1.0888 1.0961 1.0996 1.0996 1.3977 1.0902 1.4055 1.0874 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 4 3 3 10 1 1 1 14 14 22 11 11 15 12 12 12 25 25 26 13 13 16 15 15 17 3 3 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 17 7 10 10 8 9 9 8 18 18 9 19 19 6 20 20 7 21 21 4 11 11 10 13 13 14 22 23 22 23 23 15 24 24 25 26 27 26 27 27 16 28 28 17 29 29 16 30 30 118.6853 117.7178 119.4035 123.1198 117.4723 125.445 112.9145 121.6404 120.8956 120.267 118.8367 120.8569 118.6811 120.462 118.591 121.6718 119.7358 118.6093 119.3984 121.9914 123.017 118.6338 118.2975 116.8226 123.1894 119.9409 102.955 108.2648 108.2277 112.9749 112.9887 110.9232 118.2598 120.5841 121.1499 111.4202 111.3454 111.335 108.0706 108.048 106.4061 119.4097 120.1964 120.3928 118.676 120.8758 120.4477 122.7444 115.8294 121.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 12 12 5 5 5 17 17 11 11 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 18 18 4 4 19 19 2 2 4 4 3 3 10 10 1 1 1 22 22 22 23 23 23 11 11 24 24 13 13 28 28 15 15 29 29 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 12 12 12 11 11 17 17 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 9 14 22 23 10 13 16 30 8 18 8 18 9 19 9 19 2 11 2 11 6 20 6 20 7 21 7 21 5 20 5 20 5 21 5 21 3 13 3 13 15 24 15 24 25 26 27 25 26 27 25 26 27 16 28 16 28 17 29 17 29 3 30 3 30 -0.9279 179.186 -179.4408 -59.5933 60.7127 177.0537 -0.4432 0.6005 -179.3548 -0.6021 179.1043 -179.8189 -0.1125 0.6784 -179.259 179.939 0.0016 176.3887 -6.2662 -2.8422 174.5029 -179.9155 0.5065 -0.0388 -179.6168 -179.9963 -0.3254 0.1128 179.7837 0.2873 179.8737 -179.4232 0.1632 -0.4327 179.9054 179.5036 -0.1583 -111.4443 66.1384 71.092 -111.3254 -0.0136 179.0967 -177.4357 1.6746 -179.6741 -58.94 59.6277 63.7855 -175.4804 -56.9127 -63.171 57.5631 176.1308 0.3266 179.9538 -178.7784 0.8487 -0.1808 179.557 -179.8072 -0.0694 -0.2974 179.6555 179.9636 -0.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 42591 LenC2= 7172 LenP2D= 23637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.90D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00571 0.00642 0.00790 0.01626 0.01830 0.01977 0.02000 0.02042 0.02050 0.02061 0.02071 0.02083 0.02091 0.02094 0.02100 0.02111 0.02147 0.02162 0.02172 0.02270 0.02634 0.04376 0.05464 0.05665 0.05792 0.05864 0.11060 0.13474 0.15125 0.15874 0.15960 0.16000 0.16000 0.16000 0.16001 0.16011 0.16032 0.16104 0.16203 0.21657 0.22009 0.22091 0.22494 0.22974 0.23540 0.24184 0.24427 0.24739 0.25308 0.26275 0.28084 0.30412 0.31269 0.33310 0.33334 0.33726 0.33862 0.34074 0.34109 0.34200 0.34354 0.34794 0.34806 0.35018 0.35109 0.35219 0.35719 0.37606 0.40368 0.40931 0.41502 0.43563 0.44249 0.44314 0.44620 0.45152 0.45710 0.48244 0.50714 0.52642 0.52915 0.59757 0.81403 RFO step: Lambda=-1.34808126D-06. 1 2 3 0.00241715 0.00000304 0.00000000 0.00000237 0.00000200 0.00000200 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 R31 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 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 D66 2.63687 2.79836 2.41480 2.59296 2.57341 2.69004 2.70449 2.81864 2.68153 2.68748 2.66273 2.06375 2.64118 2.06833 2.06722 2.06775 2.88408 2.68737 2.88313 2.09536 2.09537 2.66257 2.06566 2.08857 2.08459 2.08462 2.67240 2.06926 2.67144 2.06831 2.07138 2.06391 2.06353 2.06062 2.18939 2.03318 2.17780 2.01247 2.09292 2.11287 2.06571 2.10460 2.11805 2.05788 2.10725 2.09114 2.11312 2.07892 2.09077 2.06931 2.12311 2.08814 2.02744 2.16761 2.12085 2.12465 2.03768 1.86331 1.90553 1.90537 1.94521 1.94578 1.89785 2.08436 2.06022 2.13860 1.92010 1.93209 1.93177 1.89384 1.89365 1.89140 2.07465 2.10257 2.10597 2.06444 2.12082 2.09792 2.15474 2.02295 2.10550 0.00347 -3.13852 3.13827 -1.03992 1.03269 -3.14087 0.00045 -0.00071 -3.14126 -0.00018 -3.14133 -3.14114 0.00090 0.00063 -3.14074 -3.14154 0.00027 3.14123 0.00112 0.00026 -3.13985 -3.14108 0.00069 0.00092 -3.14049 3.14148 -0.00007 -0.00048 3.14115 -0.00058 3.14083 3.14055 -0.00122 -0.00030 3.14125 3.14107 -0.00057 3.12986 -0.01147 -0.01317 3.12868 -0.00001 -3.14145 3.14132 -0.00012 3.14001 -1.05015 1.04744 1.06059 -3.12956 -1.03198 -1.06364 1.02939 3.12697 -0.00019 3.14149 3.14124 -0.00027 -0.00004 -3.14118 3.14147 0.00033 0.00050 3.14101 -3.14153 -0.00103 -0.00008 -0.00014 0.00042 0.00009 0.00002 -0.00006 -0.00001 -0.00022 -0.00004 0.00008 0.00006 0.00006 0.00001 0.00002 -0.00003 -0.00004 -0.00012 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00000 0.00007 -0.00032 0.00025 -0.00006 -0.00003 0.00010 0.00001 0.00004 -0.00005 -0.00003 0.00002 0.00002 -0.00009 0.00002 0.00007 -0.00006 0.00006 0.00000 0.00002 0.00027 -0.00029 -0.00031 0.00000 0.00031 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00006 0.00000 0.00002 -0.00003 -0.00003 -0.00003 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00008 0.00000 0.00013 0.00007 0.00017 -0.00007 -0.00012 -0.00030 -0.00010 -0.00003 -0.00003 0.00001 0.00009 -0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00008 -0.00001 0.00000 0.00009 -0.00011 0.00005 -0.00009 -0.00009 -0.00004 -0.00003 -0.00013 -0.00003 0.00001 -0.00012 -0.00002 0.00003 -0.00035 0.00033 -0.00020 0.00014 0.00006 0.00006 0.00016 -0.00022 -0.00006 -0.00004 0.00010 -0.00008 -0.00004 0.00012 -0.00002 0.00002 -0.00001 -0.00001 0.00031 -0.00030 -0.00048 -0.00003 0.00048 0.00024 -0.00007 -0.00005 -0.00007 -0.00004 0.00000 0.00002 0.00010 -0.00012 0.00009 -0.00002 -0.00002 -0.00005 -0.00005 0.00005 -0.00001 0.00007 -0.00007 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 -0.00011 -0.00009 0.00100 -0.00038 -0.00100 0.00021 0.00095 0.00102 0.00176 -0.00011 0.00023 -0.00084 -0.00050 -0.00152 -0.00130 -0.00072 -0.00050 -0.00002 -0.00015 -0.00003 -0.00015 0.00012 0.00013 0.00012 0.00013 -0.00014 -0.00002 -0.00090 -0.00078 -0.00005 -0.00006 -0.00040 -0.00041 0.00155 0.00050 0.00133 0.00028 -0.00095 -0.00039 0.00011 0.00067 0.00006 0.00004 0.00008 0.00004 0.00002 0.00006 0.00013 0.00011 0.00014 0.00024 0.00078 -0.00034 0.00021 0.00035 0.00046 -0.00020 -0.00009 -0.00029 0.00035 -0.00040 0.00024 -0.00006 -0.00040 0.00046 0.00023 0.00002 0.00001 0.00004 -0.00027 0.00004 0.00012 0.00016 0.00004 -0.00003 0.00006 -0.00008 -0.00005 -0.00040 -0.00002 -0.00012 -0.00001 -0.00003 -0.00010 0.00015 -0.00010 0.00016 0.00015 0.00000 0.00003 0.00014 0.00005 -0.00003 0.00027 0.00004 0.00008 -0.00043 0.00035 -0.00002 -0.00029 0.00031 0.00005 0.00027 -0.00032 0.00003 0.00004 -0.00006 -0.00027 0.00007 0.00020 -0.00019 0.00027 -0.00008 -0.00023 0.00011 0.00012 -0.00044 -0.00002 0.00046 -0.00042 0.00017 0.00022 -0.00003 -0.00013 0.00019 -0.00005 0.00018 -0.00012 0.00022 0.00002 0.00011 -0.00008 -0.00005 -0.00023 0.00015 -0.00016 0.00001 -0.00004 -0.00005 0.00008 -0.00008 -0.00033 0.00041 -0.00100 -0.00067 0.00072 0.00054 0.00100 0.00102 -0.00165 0.00094 0.00032 0.00028 0.00028 -0.00024 -0.00024 -0.00033 -0.00050 0.00015 -0.00002 -0.00001 -0.00102 -0.00053 -0.00153 0.00009 -0.00015 -0.00026 -0.00049 -0.00010 -0.00010 0.00021 0.00021 0.00001 0.00024 0.00001 0.00024 0.00009 0.00009 0.00026 0.00026 -0.00033 0.00221 0.00064 0.00318 0.00143 0.00145 -0.00112 -0.00110 0.00056 0.00061 0.00042 0.00063 0.00068 0.00048 0.00050 0.00055 0.00035 -0.00046 -0.00074 -0.00048 -0.00076 -0.00022 -0.00046 0.00006 -0.00018 -0.00002 0.00063 0.00022 0.00088 0.00002 -0.00040 0.00059 0.00030 0.00019 -0.00006 -0.00008 -0.00057 -0.00007 0.00008 0.00014 0.00006 0.00007 0.00005 -0.00009 -0.00010 -0.00041 -0.00008 -0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00005 0.00007 0.00007 -0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00015 0.00002 0.00010 -0.00078 0.00068 -0.00022 -0.00016 0.00038 0.00011 0.00043 -0.00054 -0.00003 -0.00001 0.00003 -0.00036 0.00003 0.00032 -0.00021 0.00030 -0.00008 -0.00024 0.00042 -0.00018 -0.00090 -0.00004 0.00094 -0.00018 0.00010 0.00017 -0.00010 -0.00018 0.00019 -0.00003 0.00028 -0.00025 0.00030 0.00000 0.00009 -0.00013 -0.00010 -0.00018 0.00015 -0.00008 -0.00006 0.00000 -0.00005 0.00005 -0.00008 -0.00033 0.00041 -0.00103 -0.00069 0.00067 0.00050 0.00089 0.00092 -0.00064 0.00056 -0.00068 0.00049 0.00123 0.00077 0.00152 -0.00044 -0.00027 -0.00070 -0.00053 -0.00153 -0.00231 -0.00125 -0.00203 0.00007 -0.00029 -0.00029 -0.00065 0.00001 0.00003 0.00033 0.00035 -0.00013 0.00022 -0.00089 -0.00054 0.00003 0.00002 -0.00014 -0.00015 0.00122 0.00271 0.00197 0.00346 0.00049 0.00106 -0.00101 -0.00044 0.00062 0.00065 0.00049 0.00067 0.00070 0.00054 0.00063 0.00065 0.00050 -0.00022 0.00005 -0.00082 -0.00055 0.00013 0.00000 -0.00013 -0.00027 -0.00031 0.00099 -0.00018 0.00112 2.63689 2.79795 2.41539 2.59326 2.57360 2.68997 2.70440 2.81806 2.68147 2.68756 2.66286 2.06381 2.64125 2.06838 2.06712 2.06765 2.88367 2.68729 2.88309 2.09535 2.09534 2.66256 2.06570 2.08852 2.08466 2.08469 2.67236 2.06925 2.67145 2.06833 2.07136 2.06406 2.06354 2.06072 2.18861 2.03386 2.17757 2.01231 2.09330 2.11298 2.06614 2.10406 2.11803 2.05788 2.10728 2.09078 2.11316 2.07925 2.09056 2.06960 2.12302 2.08790 2.02786 2.16742 2.11995 2.12461 2.03863 1.86314 1.90563 1.90554 1.94511 1.94560 1.89804 2.08433 2.06050 2.13836 1.92040 1.93210 1.93186 1.89371 1.89355 1.89123 2.07479 2.10248 2.10591 2.06444 2.12077 2.09797 2.15466 2.02262 2.10591 0.00244 -3.13921 3.13894 -1.03942 1.03358 -3.13995 -0.00019 -0.00014 3.14125 0.00030 -3.14010 -3.14037 0.00242 0.00019 -3.14101 3.14094 -0.00026 3.13969 -0.00119 -0.00099 3.14131 -3.14102 0.00040 0.00063 -3.14114 3.14149 -0.00004 -0.00015 3.14150 -0.00071 3.14105 3.13966 -0.00176 -0.00026 3.14127 3.14093 -0.00072 3.13108 -0.00876 -0.01120 3.13214 0.00048 -3.14039 3.14031 -0.00055 3.14064 -1.04949 1.04793 1.06127 -3.12886 -1.03144 -1.06301 1.03005 3.12747 -0.00041 3.14153 3.14042 -0.00082 0.00010 -3.14118 3.14134 0.00006 0.00019 -3.14119 3.14147 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000078 0.009014 0.002416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314084e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 5 12 10 11 17 6 7 10 8 9 8 18 9 19 20 21 11 13 14 22 23 15 24 25 26 27 16 28 17 29 30 1.3954 1.4808 1.2779 1.3721 1.3618 1.4235 1.4312 1.4916 1.419 1.4222 1.4091 1.0921 1.3977 1.0945 1.0939 1.0942 1.5262 1.4221 1.5257 1.1088 1.1088 1.409 1.0931 1.1052 1.1031 1.1031 1.4142 1.095 1.4137 1.0945 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 11 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 4 3 3 10 1 1 1 14 14 22 11 11 15 12 12 12 25 25 26 13 13 16 15 15 17 3 3 16 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 17 7 10 10 8 9 9 8 18 18 9 19 19 6 20 20 7 21 21 4 11 11 10 13 13 14 22 23 22 23 23 15 24 24 25 26 27 26 27 27 16 28 28 17 29 29 16 30 30 118.2533 118.2313 118.0648 125.4426 116.4926 124.7785 115.3061 119.9154 121.0586 118.3567 120.5847 121.3556 117.9079 120.7365 119.8133 121.0731 119.1135 119.7923 118.5626 121.6451 119.6415 116.1638 124.1947 121.5157 121.7336 116.7507 106.76 109.1789 109.1696 111.4526 111.4848 108.7388 119.425 118.0422 122.5328 110.0134 110.7008 110.6821 108.5091 108.4979 108.3694 118.8685 120.4681 120.6633 118.284 121.5138 120.2022 123.4575 115.9064 120.6361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 5 5 5 17 17 11 11 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 18 18 4 4 19 19 2 2 4 4 3 3 10 10 1 1 1 22 22 22 23 23 23 11 11 24 24 13 13 28 28 15 15 29 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 12 12 12 11 11 17 17 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 9 14 22 23 10 13 16 30 8 18 8 18 9 19 9 19 2 11 2 11 6 20 6 20 7 21 7 21 5 20 5 20 5 21 5 21 3 13 3 13 15 24 15 24 25 26 27 25 26 27 25 26 27 16 28 16 28 17 29 17 29 3 30 3 0.1987 -179.8237 179.8095 -59.5832 59.1688 -179.9586 0.0258 -0.0405 180.0192 -0.0106 -179.9848 -179.9742 0.0516 0.036 -179.9513 180.0029 0.0156 179.979 0.0641 0.0149 180.1 -179.9707 0.0398 0.0527 -179.9368 179.9935 -0.0039 -0.0277 179.9749 -0.0333 179.9564 179.9404 -0.0699 -0.0171 179.9803 179.9699 -0.0328 179.3279 -0.6572 -0.7545 179.2603 -0.0006 -179.9917 179.9845 -0.0066 179.9095 -60.1689 60.0137 60.7676 -179.3107 -59.1282 -60.9418 58.9799 179.1624 -0.0111 179.9939 179.9796 -0.0154 -0.002 -179.9762 179.993 0.0187 0.0288 -180.0335 180.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:14,12,15,16,13,6,7,8,9,17,4,5,11,10,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30OO1N2C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s3s10;s1;s11;s12;s13;s15;s3s16;s6;s7;s8;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.304590 0.000000 6.823703 3.303599 0.000000 4.146827 2.367521 3.187838 0.000000 1.364496 5.000026 5.516792 2.787783 0.000000 3.695969 3.637429 3.208925 1.402039 2.407178 0.000000 3.593971 2.801597 4.516826 1.415737 2.406887 2.432908 0.000000 2.460411 4.800316 4.523298 2.434011 1.403679 1.395973 2.814155 0.000000 2.316852 4.185036 5.531375 2.435037 1.415056 2.814126 1.383934 2.461027 0.000000 5.619444 1.213403 2.453038 1.476576 4.263172 2.531459 2.472511 3.806098 3.757425 0.000000 6.550938 2.355960 1.357974 2.572685 5.195740 2.970911 3.852241 4.365768 5.005364 1.520028 0.000000 1.468258 7.396938 7.355547 5.095422 2.437400 4.280643 4.839878 2.886965 3.685215 6.557482 7.249040 0.000000 7.440430 3.069648 2.430404 3.585719 6.112785 3.938385 4.771588 5.272459 5.918537 2.533025 1.404973 8.103746 0.000000 2.333971 8.625657 8.822532 6.408206 3.634735 5.728179 5.927326 4.349495 4.624598 7.884320 8.682582 1.514744 9.533406 0.000000 8.489182 4.362960 2.811981 4.792579 7.188830 4.882742 6.068923 6.180448 7.156081 3.804900 2.406101 8.989742 1.398249 10.463355 0.000000 8.715368 4.948202 2.425734 5.157385 7.436627 5.033890 6.526014 6.298791 7.549644 4.268824 2.749878 9.086289 2.414114 10.592912 1.397681 0.000000 7.924096 4.479763 1.357910 4.458384 6.656250 4.280759 5.826732 5.525845 6.799836 3.701349 2.324516 8.298339 2.758797 9.796642 2.411314 1.405548 0.000000 4.597394 3.982667 2.584787 2.169226 3.395583 1.093110 3.428316 2.148398 3.907203 2.775254 2.610470 4.940812 3.499463 6.441162 4.186779 4.163996 3.428332 0.000000 4.473242 2.465669 4.941489 2.166882 3.410747 3.418086 1.096133 3.910019 2.157520 2.646022 4.156164 5.807610 4.986078 6.779253 6.346985 6.904196 6.265344 4.324224 0.000000 2.770530 5.751278 4.962333 3.411529 2.177749 2.150428 3.897948 1.083833 3.449094 4.679180 4.984870 2.605856 5.822702 4.118915 6.547679 6.532835 5.774302 2.460837 4.993730 0.000000 2.499509 4.864007 6.543865 3.433279 2.167246 3.901540 2.166511 3.435513 1.087813 4.638358 5.978680 3.967419 6.858296 4.571655 8.139729 8.582630 7.836594 4.994550 2.516050 4.336004 0.000000 2.094947 7.416259 7.005363 5.105713 2.712428 4.167181 5.025650 2.832191 4.011011 6.517896 7.100817 1.103413 8.064435 2.194708 8.865268 8.794625 7.894507 4.699930 6.029613 2.372704 4.424299 0.000000 2.094346 7.445103 7.250378 5.115548 2.719600 4.174328 5.040144 2.835243 4.023354 6.530187 7.075943 1.103245 7.774934 2.194748 8.587947 8.742759 8.094278 4.708220 6.048061 2.371358 4.438654 1.817726 0.000000 7.503438 3.025135 3.406296 3.748627 6.207887 4.292999 4.714490 5.542762 5.869360 2.744224 2.171663 8.267165 1.088805 9.630582 2.171550 3.410302 3.846988 4.067176 4.796033 6.178938 6.718268 8.368576 7.904161 0.000000 3.323402 9.535643 9.461523 7.257301 4.540417 6.435995 6.899784 5.040045 5.638937 8.723718 9.404934 2.169909 10.231341 1.096073 11.069745 11.129096 10.343000 7.027926 7.796075 4.598567 5.651035 2.580664 2.576915 10.376924 0.000000 2.572994 8.758028 9.260186 6.626926 3.881365 6.078343 6.016227 4.750391 4.682802 8.090807 8.964647 2.171628 9.715419 1.099561 10.706424 10.971925 10.268902 6.858258 6.786152 4.650792 4.480106 3.107628 2.543135 9.690071 1.777101 0.000000 2.578748 8.739267 9.077246 6.623528 3.880832 6.075672 6.010301 4.750272 4.679057 8.085136 8.986191 2.171565 9.943717 1.099648 10.924549 11.012587 10.117771 6.853576 6.776961 4.650880 4.474638 2.538994 3.107857 10.063695 1.776918 1.761046 0.000000 9.285198 5.141607 3.902173 5.673592 8.010936 5.774942 6.888929 7.023851 7.966095 4.691578 3.401893 9.769069 2.162642 11.225642 1.090192 2.164216 3.407051 5.098316 7.119648 7.362594 8.921739 9.710814 9.286026 2.509855 11.815539 11.405601 11.744559 0.000000 9.649093 6.012892 3.400954 6.216199 8.402186 5.998797 7.596567 7.205611 8.588025 5.355348 3.836854 9.923727 3.407367 11.437143 2.166993 1.087403 2.169573 5.060763 7.990789 7.334985 9.632428 9.590467 9.537959 4.323007 11.911015 11.845319 11.886312 2.507279 0.000000 8.334433 5.314251 2.084146 5.156386 7.131240 4.838430 6.496371 5.960317 7.377993 4.536502 3.298389 8.595785 3.854566 10.082171 3.418392 2.187465 1.096495 3.951148 6.981918 6.087647 8.413125 8.062593 8.448776 4.942243 10.562240 10.653356 10.359418 4.334286 2.528304 0.000000 1.1465754 0.2024835 0.1815872 -9.96459 -9.94580 -9.94261 -9.92910 -9.92202 -9.92169 -9.91487 -9.91061 -9.90772 -9.90728 -9.90490 -9.89683 -0.99232 -0.97566 -0.87806 -0.79062 -0.74369 -0.72575 -0.71107 -0.69102 -0.67552 -0.60771 -0.58729 -0.58073 -0.56542 -0.54373 -0.51168 -0.49602 -0.47285 -0.44997 -0.44527 -0.44116 -0.43001 -0.40584 -0.40327 -0.38802 -0.38029 -0.37245 -0.36543 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12.706932 12.705740 0.000000 10.099670 6.057293 3.421466 6.393637 8.795627 6.352917 7.753759 7.641859 8.838541 5.409616 3.884053 10.431032 3.435998 11.956711 2.194521 1.094501 2.180159 5.471111 8.043893 7.860162 9.860204 10.081603 10.077834 4.372800 12.381191 12.387137 12.389371 2.544735 0.000000 8.092225 5.684302 2.088135 5.042207 6.906155 4.510674 6.472919 5.599166 7.275262 4.617003 3.319103 8.205517 3.859896 9.721064 3.430935 2.186141 1.096130 3.464884 7.070991 5.601645 8.360125 7.809668 7.800579 4.950376 10.044891 10.209976 10.216351 4.353283 2.522830 0.000000 1.2978305 0.1895084 0.1657160 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= 192 192 192 192 192 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 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= 8256 NPrTT= 42591 LenC2= 7100 LenP2D= 23276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.78D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.227716727193 -745.238461254452 -0.010744527259 -745.395514515199 -0.157053260747 -745.431092968418 -0.035578453218 -745.486958869198 -0.055865900781 -745.489299048703 -0.002340179505 -745.489530926580 -0.000231877877 -745.489574125608 -0.000043199027 -745.489580532891 -0.000006407284 -745.489663658741 -0.000083125850 -745.489663569614 0.000000089127 -745.489663805746 -0.000000236132 -745.489663833484 -0.000000027738 -745.489663846097 -0.000000012613 -745.489663847041 -0.000000000944 -745.489663847083 -0.000000000042 -745.489663847112 -0.000000000029 -745.489663847 17 7.426012156828e+02 -3.890583093758e+03 1.325957730077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.03438145e-01 1.63290571e+00 1.31400168e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 6 6 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 0.013154612 0.000736641 0.000569737 -0.021771151 -0.075295629 -0.022897612 0.004676865 0.004887932 -0.006309126 -0.003954464 -0.003765464 -0.004692848 -0.000067923 -0.010223690 -0.002393103 -0.007163650 0.009242836 0.003727815 -0.002578226 -0.011500081 -0.003241368 0.000572422 0.003283568 0.000824464 -0.002560743 -0.000140351 -0.000251532 0.013084804 0.066414381 0.023072453 0.006588642 -0.002325427 -0.001172600 0.003341085 -0.008147725 -0.001933570 0.000197563 -0.006516158 0.001749374 0.008538255 0.003594295 0.001054541 -0.006258243 -0.003275295 0.010177447 -0.004247677 0.008719239 -0.004093019 -0.000958326 0.004293651 -0.004353697 -0.001031064 -0.000394205 -0.000557360 -0.001261631 0.001048208 0.000271261 0.002319784 0.005871836 0.001576359 0.003664221 -0.001425833 -0.000122255 0.000481167 0.004948346 0.000408553 0.000420216 0.004669230 0.002174738 0.001145298 -0.003155925 0.001460389 0.002592262 0.005415326 0.001475229 -0.001689303 -0.001091550 0.003399892 -0.001470934 0.000672087 -0.003525691 -0.002034615 -0.000258684 0.002902898 -0.003317013 0.003773843 0.000329381 -0.000412235 -0.000055402 0.000369249 0.075295629 0.012166915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -745.501510819183 -745.505144365443 -0.003633546260 -745.505159551245 -0.000015185802 -745.505159611048 -0.000000059803 -745.505173870842 -0.000014259795 -745.505176551661 -0.000002680819 -745.505193158865 -0.000016607204 -745.505193315322 -0.000000156457 -745.505193225223 0.000000090100 -745.505193338848 -0.000000113625 -745.505193341053 -0.000000002204 -745.505193341258 -0.000000000206 -745.505193341316 -0.000000000058 -745.505193341312 0.000000000003 -745.505193341 14 7.418360199619e+02 -3.857686486651e+03 1.310151064948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V V -18.799171 -18.744040 -14.012516 -9.984823 -9.972860 -9.962944 -9.955642 -9.949396 -9.934837 -9.931198 -9.922455 -9.911054 -9.908499 -9.905956 -9.905397 -9.904801 -9.898482 -0.975046 -0.939527 -0.876834 -0.778310 -0.742484 -0.715887 -0.709039 -0.679984 -0.671602 -0.605857 -0.584601 -0.578907 -0.557632 -0.540309 -0.508615 -0.486717 -0.471610 -0.451687 -0.436249 -0.433667 -0.421664 -0.401299 -0.394760 -0.381450 -0.378503 -0.374557 -0.364310 -0.357181 -0.354761 -0.352963 -0.338961 -0.335851 -0.330800 -0.317634 -0.308542 -0.282550 -0.275187 -0.271320 -0.246369 -0.229275 -0.220805 -0.200279 -0.195640 -0.107991 -0.068820 -0.046484 -0.036631 0.015295 0.049925 0.080949 0.083827 0.087968 0.098447 0.112612 0.117116 0.120094 0.120889 0.145266 0.147718 0.157465 0.157742 0.162041 0.166409 0.171652 0.178645 0.179246 0.188184 0.201977 0.209141 0.216850 0.222930 0.234670 0.248728 0.251712 0.253823 0.260229 0.264576 0.274467 0.279160 0.283611 0.285166 0.296898 0.309551 0.310638 0.319698 0.320060 0.324300 0.339882 0.343646 0.351426 0.359767 0.364911 0.368050 0.378685 0.382959 0.383297 0.391696 0.394345 0.401877 0.407747 0.414500 0.425348 0.433662 0.440850 0.455190 0.466182 0.475681 0.482671 0.506277 0.511011 0.524149 0.535027 0.542654 0.555416 0.583306 0.588347 0.614008 0.618998 0.642530 0.648265 0.656510 0.672337 0.681143 0.736024 0.784132 0.790701 0.812367 0.814435 0.824307 0.835479 0.862011 0.870829 0.881943 0.906730 0.920066 0.927056 0.949612 0.961148 0.975587 0.990368 1.008183 1.043124 1.050113 1.064641 1.074193 1.076602 1.090015 1.121494 1.151211 1.167105 1.181725 1.205063 1.236694 1.272437 1.295445 1.322759 1.371724 1.435736 1.467555 1.515237 1.693768 1.791228 22.261461 22.414772 22.485870 22.492217 22.514049 22.573610 22.575683 22.607095 22.621433 22.635185 22.707807 22.721758 22.736231 22.790337 31.530654 41.556158 41.558711 29.115917 29.117230 22.045562 15.955333 15.956705 15.959537 15.954019 15.955348 15.955617 15.955296 15.953771 15.953598 15.954011 15.954186 15.953600 15.954146 15.956317 2.534520 2.566294 1.862872 1.551239 1.697321 1.638219 1.655020 1.633247 1.685450 1.666353 1.560288 1.582433 1.622795 1.534315 1.465019 1.291293 1.353160 1.501149 1.045034 1.422451 1.452740 1.355768 1.285716 1.116532 1.251847 1.597043 1.475557 1.165556 1.410996 1.425956 1.312369 1.713843 1.553895 1.171951 1.739029 1.905837 1.563577 1.305094 1.364699 1.157059 2.010815 1.761881 2.301589 1.794674 1.557734 1.585476 1.410229 1.823545 2.098078 1.148896 1.920097 1.168807 1.246434 1.149900 1.356882 1.882083 1.207224 1.243739 1.323616 1.220252 1.348662 1.471845 1.270767 1.746913 1.861751 1.097096 1.300345 1.666463 1.018070 1.126058 1.570016 1.500781 1.618347 1.211618 1.209686 1.157852 1.407459 1.807511 1.777813 1.265928 1.465946 1.771750 1.485644 1.306317 1.578811 1.782901 2.058797 1.371614 1.491125 1.824610 1.399110 1.710517 1.830891 2.245510 1.757832 1.532360 1.712437 1.491523 2.444357 2.095027 2.008503 1.951303 1.466433 2.529918 1.470355 2.601481 2.505549 1.481259 2.360190 1.526526 2.233907 2.428340 2.209071 2.732594 2.753482 2.589705 2.999325 2.130949 2.657932 2.088415 2.091413 2.500651 2.200130 2.463283 2.676878 2.451420 2.766089 2.629431 2.397328 2.561490 2.724770 2.883189 2.797373 2.752482 2.780773 2.899448 2.778490 2.902709 2.850701 2.749786 2.727379 2.905015 2.976832 2.455858 2.640366 2.638848 2.820781 2.650189 3.023812 2.720515 2.954309 2.837371 2.747493 2.620585 2.762636 2.743449 3.268689 3.007158 3.143351 3.389890 5.116851 5.374721 57.412677 57.405963 57.412481 57.404609 57.408453 57.402087 57.406804 57.398909 57.383081 57.394454 57.390299 57.390049 57.393698 57.381590 80.070090 105.842022 105.843969 7.418360199619D+02 PT2208S Thu Nov 9 17:31:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C 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 -0.240707 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85933 0.94660 0.90710 1.03837 1.09444 1.29303 0.24411 0.27367 0.46611 1.13253 0.85917 0.97366 0.86915 1.32830 1.06642 0.97058 0.44961 0.23107 0.36528 1.15974 0.83031 0.88518 0.75972 1.14359 0.96214 0.82167 0.25897 -0.04912 0.28882 1.17433 0.81387 0.74908 0.47196 0.88960 0.91843 0.80566 -0.09530 -0.22734 0.24476 1.17450 0.81398 0.78090 0.31174 0.76972 0.96457 0.78484 -0.01488 -0.11929 0.19532 1.17442 0.81386 0.75519 0.60077 0.94144 0.94769 0.70944 0.03944 0.12086 0.21354 1.17441 0.81399 0.75581 0.55684 0.92090 0.95768 0.72187 0.03798 0.17575 0.21883 1.17430 0.81407 0.74341 0.53975 0.91542 0.92283 0.80451 0.02088 0.14750 0.28970 1.17433 0.81407 0.74699 0.56694 0.93835 0.90880 0.78566 0.09097 0.10079 0.24850 1.17461 0.81364 0.78625 0.42544 0.93328 0.85341 0.68115 0.02199 0.06789 0.18491 1.17444 0.81381 0.76606 0.45162 0.92530 0.86404 0.76804 0.02696 -0.03602 0.22530 1.17443 0.81421 0.74838 0.61055 0.89030 0.72344 0.96544 0.06756 0.07252 0.17856 1.17439 0.81402 0.75777 0.53556 0.91063 0.97276 0.72536 -0.02965 0.18030 0.21286 1.17421 0.81433 0.72508 0.69158 0.85500 0.92720 0.93820 0.11547 0.20653 0.23590 1.17444 0.81413 0.75844 0.53215 0.94913 0.91891 0.73022 0.13374 -0.03742 0.23188 1.17442 0.81415 0.75935 0.51408 0.93230 0.92839 0.74465 0.06239 -0.00681 0.23966 1.17442 0.81414 0.76949 0.49081 0.88836 0.94297 0.75169 0.13694 0.17611 0.22133 0.50484 0.18122 0.50980 0.20989 0.51629 0.23993 0.51149 0.23624 0.51448 0.27267 0.51446 0.27257 0.50655 0.20320 0.50735 0.28380 0.50828 0.25807 0.50825 0.25807 0.51444 0.24126 0.51312 0.25244 0.51669 0.23829 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 N C C 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 -0.255100 -0.245766 -0.061012 0.254953 0.338611 -0.316655 -0.334059 -0.372375 -0.375426 0.057433 0.020458 -0.245393 -0.254019 -0.683513 -0.205619 -0.162568 -0.366272 0.313941 0.280305 0.243779 0.252274 0.212855 0.212965 0.290255 0.208845 0.233654 0.233678 0.244301 0.234447 0.245023 0.00000 1.98553798e-03 1.66292542e+00 8.32119222e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0050 4.2267 0.2115 4.2320 -66.5933 -94.9830 -103.1172 0.8526 -0.9920 0.5022 21.6378 -6.7518 -14.8860 0.8526 -0.9920 0.5022 -73.6090 0.6275 -3.6004 8.7976 55.8444 4.8231 1.9835 -11.4700 0.6023 -2.0349 -5974.4379 -1074.6060 -132.7783 71.8206 76.5139 -136.7965 -19.5417 115.0180 -30.7361 -1213.6086 -1261.3422 -219.0696 1.0809 24.0499 -4.8434 0 -745.5051933 5.986E-9 1.082E-4 16.0871989,-5.0198283,-11.0673706,0.633855,-0.7375189,0.37334 C01[X(C14H13N1O2)] 0.0019855 1.6629254 0.0832119 @ -0.000004806 0.000141032 0.000049452 -0.000001646 -0.000430940 -0.000030262 0.000148838 0.000060320 0.000029702 -0.000047482 -0.000174293 0.000016983 -0.000084043 0.000049677 -0.000018035 -0.000204853 -0.000168607 -0.000051958 0.000024801 0.000054922 0.000025253 0.000134980 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AuxInfo=1/0/N:14,12,15,16,13,6,7,8,9,17,4,5,11,10,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30OO1N2C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s3s10;s1;s11;s12;s13;s15;s3s16;s6;s7;s8;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208758 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:14,12,15,16,13,6,7,8,9,17,4,5,11,10,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30OO1N2C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s3s10;s1;s11;s12;s13;s15;s3s16;s6;s7;s8;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17313.inp" -scrdir="/scratch/" chk=000208758-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 000208758 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 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 0 0 2 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 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| 0.000660 0.000106 0.042910 0.010269 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.080611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.1941701696 196 460 196 60 60 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 0 214.1552999999999 AuxInfo=1/0/N:14,12,15,16,13,6,7,8,9,17,4,5,11,10,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30OO1N2C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s3s10;s1;s11;s12;s13;s15;s3s16;s6;s7;s8;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373793 0.000000 6.695834 3.639431 0.000000 4.241162 2.396448 3.082418 0.000000 1.395372 5.040874 5.376708 2.848980 0.000000 3.756412 3.721727 2.940366 1.423506 2.446869 0.000000 3.671951 2.767201 4.501800 1.431153 2.439492 2.447755 0.000000 2.493889 4.861477 4.272895 2.466058 1.419005 1.409055 2.824324 0.000000 2.380354 4.164600 5.465188 2.466431 1.422151 2.828827 1.397652 2.459465 0.000000 5.726314 1.277856 2.530090 1.491558 4.337354 2.591060 2.485437 3.867782 3.790360 0.000000 6.787023 2.383703 1.372136 2.666963 5.399208 3.176416 3.923562 4.584517 5.125611 1.526187 0.000000 1.480825 7.470683 7.134816 5.170087 2.469041 4.317414 4.906863 2.909079 3.744531 6.650449 7.489295 0.000000 8.122125 2.732543 2.440855 3.910898 6.727366 4.585539 4.990512 5.989793 6.298124 2.511059 1.422096 8.886801 0.000000 2.413204 8.764202 8.652989 6.548287 3.728173 5.804779 6.084110 4.403951 4.781281 8.039414 8.961571 1.525687 10.344880 0.000000 9.214024 4.141503 2.836644 5.105580 7.832490 5.529936 6.296348 6.931726 7.551609 3.815157 2.444653 9.838061 1.408974 11.334164 0.000000 9.138360 4.981797 2.444511 5.329338 7.808631 5.381967 6.673808 6.714117 7.785226 4.315502 2.790393 9.556343 2.430864 11.078909 1.414175 0.000000 7.940526 4.729768 1.361791 4.443566 6.659961 4.213211 5.859744 5.470294 6.819286 3.764769 2.346277 8.251370 2.764306 9.777012 2.427535 1.413667 0.000000 4.662648 4.080366 2.160779 2.166973 3.441633 1.092090 3.433185 2.178079 3.920803 2.818619 2.831885 4.984163 4.237734 6.506622 4.948451 4.572335 3.295058 0.000000 4.550663 2.374638 5.012874 2.170825 3.438815 3.431014 1.094511 3.918635 2.171419 2.634586 4.160757 5.877260 4.969722 6.952119 6.353423 6.949590 6.329845 4.323980 0.000000 2.787398 5.833831 4.651587 3.448280 2.193766 2.163796 3.918167 1.093923 3.458152 4.750785 5.230733 2.604105 6.652744 4.120941 7.442745 7.026471 5.686177 2.497010 5.012379 0.000000 2.559463 4.816850 6.517041 3.466583 2.169751 3.922739 2.180697 3.440751 1.094204 4.666000 6.081827 4.038229 7.170330 4.762340 8.474067 8.794232 7.876202 5.014791 2.531142 4.351489 0.000000 2.121594 7.511534 6.871440 5.178221 2.753593 4.197991 5.097811 2.851594 4.077625 6.612429 7.327437 1.108820 8.730304 2.189664 9.607652 9.247315 7.920689 4.736115 6.106930 2.358990 4.506499 0.000000 2.121475 7.505940 6.863350 5.173045 2.750536 4.193453 5.093104 2.848332 4.073869 6.606932 7.322442 1.108819 8.728377 2.190068 9.605922 9.243353 7.913605 4.731553 6.102265 2.358051 4.503456 1.802474 0.000000 8.376024 2.332560 3.407021 4.144269 6.989376 5.090683 4.965363 6.451781 6.343851 2.652970 2.163060 9.287617 1.093101 10.690501 2.199229 3.441781 3.855600 4.947798 4.704955 7.234493 7.097317 9.197335 9.197060 0.000000 3.386337 9.628960 9.177794 7.338815 4.599448 6.445235 7.015188 5.038743 5.765544 8.818566 9.621562 2.168740 11.028514 1.105225 11.933681 11.562702 10.214650 7.017172 7.933323 4.536316 5.829315 2.535818 2.537421 11.452733 0.000000 2.666012 8.919230 9.053276 6.799810 3.994619 6.180184 6.209626 4.822746 4.874290 8.277870 9.277633 2.175878 10.634208 1.103119 11.672000 11.483818 10.213505 6.944107 7.000111 4.664978 4.710790 3.106011 2.534263 10.919937 1.792338 0.000000 2.664450 8.922028 9.058386 6.802129 3.995121 6.182101 6.211483 4.823659 4.875334 8.280607 9.280215 2.175655 10.634351 1.103136 11.672183 11.486045 10.218158 6.946342 7.001981 4.665032 4.711298 2.534435 3.106130 10.918528 1.792226 1.789070 0.000000 10.229617 4.789743 3.931646 6.062092 8.840460 6.583441 7.169564 7.990085 8.472732 4.689506 3.442945 10.898949 2.179187 12.386826 1.095005 2.185957 3.429973 6.036435 7.107803 8.527814 9.349050 10.677315 10.677186 2.552152 13.006169 12.706932 12.705741 0.000000 10.099671 6.057294 3.421466 6.393638 8.795627 6.352918 7.753759 7.641859 8.838542 5.409617 3.884053 10.431032 3.435999 11.956712 2.194521 1.094501 2.180159 5.471112 8.043894 7.860162 9.860204 10.081603 10.077834 4.372800 12.381192 12.387137 12.389372 2.544735 0.000000 8.092225 5.684302 2.088134 5.042208 6.906155 4.510674 6.472919 5.599167 7.275263 4.617004 3.319103 8.205518 3.859896 9.721064 3.430935 2.186141 1.096129 3.464885 7.070991 5.601645 8.360125 7.809668 7.800579 4.950376 10.044891 10.209976 10.216352 4.353283 2.522830 0.000000 C14H13NO2 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 0 214.1552999999999 AuxInfo=1/0/N:14,12,15,16,13,6,7,8,9,17,4,5,11,10,3,2,1/E:(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:30OO1N2C3C3C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s4;s3s10;s1;s11;s12;s13;s15;s3s16;s6;s7;s8;s9;s12;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2978301 0.1895084 0.1657160 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= 8256 NPrTT= 42591 LenC2= 7100 LenP2D= 23276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.78D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -745.251599823987 -745.331327626591 -0.079727802603 -745.373042277558 -0.041714650968 -744.997345012175 0.375697265383 -745.475982718348 -0.478637706173 -745.503491591885 -0.027508873537 -745.505039834948 -0.001548243063 -745.505172799310 -0.000132964362 -745.505198527969 -0.000025728659 -745.505205915851 -0.000007387882 -745.505197990873 0.000007924978 -745.505197327021 0.000000663852 -745.505198212003 -0.000000884981 -745.505198206107 0.000000005896 -745.505198226449 -0.000000020342 -745.505198227271 -0.000000000822 -745.505198227333 -0.000000000061 -745.505198227355 -0.000000000022 -745.505198227 18 7.418359944703e+02 -3.857686326387e+03 1.310150963520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202064. 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= 19306 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= 8.77D-15 1.08D-09 XBig12= 8.29D+02 2.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 2.82D+02 3.49D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 9.67D-01 1.03D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 3.99D-04 2.33D-03. 67 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 8.49D-08 4.20D-05. 13 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 9.53D-12 3.68D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.40D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.394 -3.718 170.682 -0.169 0.094 72.960 526.608 -37.035 391.576 -0.375 0.204 111.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1556.500S Thu Nov 9 17:37:59 2017 -18.79917 -18.74404 -14.01251 -9.98483 -9.97286 -9.96294 -9.95565 -9.94940 -9.93484 -9.93120 -9.92246 -9.91106 -9.90850 -9.90595 -9.90540 -9.90480 -9.89848 -0.97505 -0.93953 -0.87683 -0.77831 -0.74249 -0.71589 -0.70904 -0.67999 -0.67160 -0.60586 -0.58460 -0.57891 -0.55763 -0.54031 -0.50862 -0.48672 -0.47161 -0.45169 -0.43625 -0.43367 -0.42167 -0.40130 -0.39476 -0.38145 -0.37850 -0.37456 -0.36431 -0.35718 -0.35476 -0.35296 -0.33896 -0.33585 -0.33080 -0.31763 -0.30854 -0.28255 -0.27519 -0.27132 -0.24637 -0.22927 -0.22080 -0.20028 -0.19564 -0.10799 -0.06882 -0.04649 -0.03663 0.01529 0.04993 0.08095 0.08382 0.08797 0.09844 0.11261 0.11711 0.12009 0.12089 0.14527 0.14772 0.15747 0.15774 0.16203 0.16641 0.17165 0.17864 0.17925 0.18818 0.20198 0.20913 0.21684 0.22292 0.23466 0.24872 0.25168 0.25382 0.26021 0.26458 0.27447 0.27915 0.28360 0.28517 0.29690 0.30955 0.31064 0.31969 0.32006 0.32429 0.33989 0.34365 0.35142 0.35977 0.36489 0.36804 0.37868 0.38296 0.38328 0.39171 0.39434 0.40188 0.40775 0.41451 0.42535 0.43366 0.44085 0.45519 0.46618 0.47568 0.48268 0.50627 0.51100 0.52415 0.53503 0.54266 0.55541 0.58331 0.58835 0.61400 0.61898 0.64255 0.64827 0.65650 0.67234 0.68114 0.73602 0.78413 0.79070 0.81236 0.81443 0.82430 0.83547 0.86200 0.87082 0.88194 0.90673 0.92006 0.92706 0.94961 0.96113 0.97557 0.99036 1.00815 1.04311 1.05009 1.06464 1.07419 1.07660 1.08998 1.12149 1.15121 1.16709 1.18173 1.20506 1.23669 1.27244 1.29545 1.32276 1.37171 1.43573 1.46755 1.51523 1.69376 1.79123 22.26146 22.41477 22.48587 22.49221 22.51405 22.57361 22.57568 22.60709 22.62143 22.63518 22.70780 22.72176 22.73623 22.79034 31.53066 41.55616 41.55871 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 N C C 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 -0.255093 -0.245773 -0.060897 0.254895 0.338558 -0.316570 -0.334103 -0.372329 -0.375429 0.057540 0.020264 -0.245427 -0.254019 -0.683481 -0.205608 -0.162547 -0.366302 0.313905 0.280315 0.243788 0.252266 0.212864 0.212975 0.290268 0.208837 0.233645 0.233670 0.244298 0.234453 0.245037 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 15 16 17 O O N C C C C C C C C C C C C C C -0.255093 -0.245773 -0.060897 0.254895 0.338558 -0.002665 -0.053788 -0.128541 -0.123163 0.057540 0.020264 0.180413 0.036249 -0.007329 0.038690 0.071906 -0.121265 0.00000 3.64983473e-02 -1.66453254e+00 1.32719997e-02 2.96394278e+02 -3.71809349e+00 1.70682330e+02 -1.68566859e-01 9.43410765e-02 7.29598804e+01 -5.6791 -0.0004 0.0002 0.0005 2.5113 6.6944 18.9665 40.2613 52.3296 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 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|A|A|A|A|A|A 18.9339 40.2509 52.3187 82.9935 114.3256 126.4047 155.8306 159.7842 238.8560 244.5818 248.8513 292.8103 344.9075 398.0986 403.6241 416.2681 437.2863 452.8531 515.2158 539.9384 612.7492 623.4957 637.3952 679.5019 701.1059 746.7127 757.6686 775.4001 813.4778 821.9258 840.5955 863.6620 900.3050 915.7271 919.8583 970.3666 974.0897 999.7230 1003.2082 1010.2815 1020.7734 1033.3503 1038.2826 1083.8914 1114.1219 1120.2986 1135.1122 1149.0507 1162.1836 1185.0827 1230.6237 1263.6553 1276.4469 1289.6558 1303.7561 1319.5394 1363.7821 1374.2524 1402.1970 1406.0479 1432.0362 1446.6602 1462.1265 1476.2971 1485.1200 1495.9048 1509.5847 1555.8896 1570.3295 1577.3832 1615.5711 2963.5146 2998.4777 3023.8187 3095.3840 3108.5683 3127.6502 3144.5752 3151.6421 3154.2739 3167.1039 3170.1691 3173.5667 3181.0554 4.3326 3.7734 4.6970 4.4432 2.7452 2.7240 5.4692 4.3757 5.4364 1.2050 5.2988 6.1290 4.4767 3.3096 5.2864 3.1092 3.8807 5.7181 2.8128 8.0259 7.2611 6.5153 7.1326 3.4027 6.2955 3.1659 1.7796 4.6849 1.5364 1.6040 1.1819 1.7940 3.6515 5.9664 1.3204 7.0254 1.4452 1.3477 2.7304 1.3278 1.3435 2.7427 2.3227 1.6067 1.7049 1.5547 1.4356 2.4032 1.1657 1.3821 3.0551 1.1422 1.6254 4.3256 1.3555 6.1466 1.6282 2.8146 1.2701 1.9448 4.0256 2.2559 1.0398 1.1457 1.2893 1.6783 9.1638 6.1301 7.0200 6.1484 6.3011 1.0555 1.0365 1.1076 1.0987 1.1015 1.0886 1.0901 1.0877 1.0887 1.0968 1.0960 1.0973 1.0976 0.0009 0.0036 0.0076 0.0180 0.0211 0.0256 0.0782 0.0658 0.1827 0.0425 0.1933 0.3096 0.3138 0.3090 0.5074 0.3174 0.4372 0.6909 0.4399 1.3786 1.6063 1.4923 1.7073 0.9257 1.8232 1.0400 0.6019 1.6596 0.5990 0.6385 0.4920 0.7884 1.7438 2.9478 0.6583 3.8976 0.8079 0.7936 1.6190 0.7985 0.8248 1.7255 1.4753 1.1121 1.2468 1.1497 1.0898 1.8695 0.9277 1.1436 2.7260 1.0746 1.5603 4.2388 1.3575 6.3057 1.7842 3.1318 1.4714 2.2653 4.8639 2.7817 1.3096 1.4712 1.6754 2.2128 12.3039 8.7433 10.1993 9.0133 9.6899 5.4614 5.4904 5.9670 6.2026 6.2715 6.2741 6.3512 6.3657 6.3822 6.4821 6.4898 6.5111 6.5440 3.2173 0.3325 0.2911 1.5060 0.0116 6.1014 1.0538 1.3407 0.7366 0.8871 11.3852 0.4920 4.3690 3.4496 0.3305 0.1314 0.3048 1.4215 7.5580 0.3445 29.3964 12.3793 38.1929 38.1895 0.9396 5.3090 68.1189 2.0756 8.1419 5.6865 0.6293 61.8391 73.3539 39.7213 0.6153 13.6535 1.6720 0.7523 2.6354 1.9843 1.1702 82.9598 12.1750 29.7830 1.0423 12.6180 4.6825 87.7799 83.5932 208.8225 216.9463 0.0109 27.3451 360.4743 3.2249 24.7280 11.1076 1.3882 30.1601 1.9273 51.7129 2.8191 12.2166 39.9307 41.3495 11.4266 263.4181 13.9594 11.7849 7.3203 262.0358 33.0617 28.4116 31.5444 27.0612 33.9410 12.5704 14.1311 0.1862 8.1670 23.4172 6.8713 49.1084 12.4838 8 8 7 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