Gaussian 09 GINC-KIMIK2063 CBGUSER 000269627 EM64L-G09RevD.01 27-Feb-2018 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 210.1219999999999 0 1 AuxInfo=1/0/N:13,6,7,15,16,11,12,8,9,14,10,5,2,3,4,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s2s7;s1;s10;s10;s9;s5;s11s14;s12s14;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31503.inp" -scrdir="/scratch/" chk=000269627.chk nprocshared=4 mem=3GB #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 000269627 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 16 16 16 16 14 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 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 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 2 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 (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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 8 10 9 5 5 14 7 8 17 18 9 19 20 21 22 13 11 12 15 23 16 24 25 26 27 15 16 28 29 1.4681 1.3598 1.208 1.2227 1.2217 1.4656 1.5281 1.5255 1.1116 1.1134 1.5205 1.1082 1.1103 1.1026 1.1028 1.5018 1.407 1.4178 1.3916 1.0854 1.3823 1.09 1.0958 1.0989 1.102 1.4054 1.4137 1.0971 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 7 7 7 8 8 17 6 6 6 9 9 19 1 1 1 6 6 21 2 2 7 1 1 11 10 10 15 10 10 16 9 9 9 25 25 26 5 5 15 11 11 14 12 12 14 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 4 14 14 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 13 13 11 12 12 15 23 23 16 24 24 25 26 27 26 27 27 15 16 16 14 28 28 14 29 29 118.8561 124.4108 117.7055 117.8837 111.1259 110.6096 110.3356 109.9594 110.4471 104.154 111.3465 110.627 110.6302 110.0853 108.3559 105.6175 102.2726 108.5262 108.2756 113.0787 113.166 110.9703 122.6269 122.3463 115.0259 125.4661 112.7798 121.754 118.6615 121.5843 119.7542 118.9676 119.2079 121.8244 113.0449 111.2788 110.8984 107.4294 107.3869 106.4836 119.6114 119.4597 120.9289 119.9994 120.6149 119.3857 119.6885 121.0672 119.2443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 3 3 4 4 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 19 19 20 20 2 2 2 7 7 7 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 5 5 16 16 5 5 15 15 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 8 8 8 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 21 22 11 12 15 16 15 16 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 2 13 2 13 2 13 25 26 27 25 26 27 15 23 15 23 16 24 16 24 14 28 14 28 14 29 14 29 11 28 11 28 12 29 12 29 -179.0395 -59.3048 61.2365 -0.301 179.7992 0.0525 -179.9372 -179.9226 0.0877 -173.0685 64.1743 -52.5101 64.5008 -58.2564 -174.9408 -50.207 -172.9642 70.3514 -172.7161 70.7871 -56.475 -49.9099 -166.4067 66.3312 64.4867 -52.0101 -179.2722 13.54 -166.7915 136.6077 -43.7238 -108.3467 71.3218 133.5854 -105.4173 12.9192 -46.084 74.9132 -166.7502 -179.8644 0.1773 0.027 -179.9313 179.8729 -0.1909 -0.0312 179.9051 0.0225 -179.988 179.9816 -0.029 -0.0142 179.9844 -179.9487 0.0499 179.9424 -0.0472 -0.068 179.9423 -179.9468 0.0547 0.0637 -179.9349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6193 LenP2D= 20414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.38D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00108 0.00319 0.00393 0.00822 0.00831 0.01633 0.01927 0.01972 0.02044 0.02065 0.02100 0.02106 0.02133 0.02177 0.02268 0.02632 0.03666 0.03819 0.04830 0.05238 0.05542 0.05710 0.07076 0.07324 0.08236 0.09584 0.09972 0.11455 0.11958 0.13045 0.13777 0.15713 0.15956 0.15991 0.16015 0.16084 0.16124 0.16309 0.21670 0.21907 0.22073 0.22665 0.22831 0.23583 0.24116 0.24968 0.25001 0.25050 0.25199 0.26303 0.29466 0.29982 0.30577 0.31341 0.32097 0.32301 0.32409 0.32558 0.32714 0.33167 0.33338 0.33399 0.33641 0.33885 0.34015 0.34055 0.34511 0.34914 0.35751 0.36536 0.40675 0.42258 0.44659 0.45902 0.46209 0.48929 0.56012 0.72958 0.94423 0.98971 RFO step: Lambda=-5.22089052D-09. 1 2 0.00081237 0.00000037 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.79843 2.62754 2.37760 2.44684 2.44575 2.78334 2.91072 2.88846 2.08733 2.08576 2.90103 2.09784 2.10110 2.09731 2.09716 2.88075 2.68765 2.68790 2.65799 2.06538 2.64641 2.06647 2.08770 2.09385 2.08084 2.66776 2.67831 2.06591 2.06521 2.07089 2.15976 2.06248 2.06094 1.94332 1.91894 1.91535 1.91169 1.91658 1.85595 1.97644 1.94803 1.93429 1.89034 1.86951 1.83831 1.86093 1.90607 1.90482 1.94404 1.94605 1.90103 2.12474 2.12703 2.03138 2.17301 2.01017 2.10001 2.08688 2.11448 2.08182 2.09661 2.06756 2.11901 1.95091 1.90633 1.92476 1.87032 1.92211 1.88750 2.08106 2.08211 2.12001 2.08494 2.11886 2.07938 2.07791 2.12256 2.08272 3.13763 -1.04305 1.03342 0.00308 -3.13797 0.00217 -3.13935 -3.13926 0.00241 -3.09316 1.05129 -0.99178 1.06806 -1.07067 -3.11374 -0.96747 -3.10620 1.13391 -3.13605 1.06920 -1.05849 -1.00987 -3.08782 1.06768 1.02216 -1.05578 3.09972 0.14924 -2.98333 2.31970 -0.81287 -1.98856 1.16205 2.48644 -1.73004 0.34197 -0.66419 1.40252 -2.80866 -3.14068 0.00077 0.00034 -3.14140 3.14032 -0.00082 -0.00075 3.14130 0.00030 -3.14123 -3.14116 0.00050 0.00051 -3.14113 -3.14155 -0.00001 3.14113 -0.00053 -0.00054 3.14099 -3.14153 0.00010 0.00014 -3.14142 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00008 -0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00006 0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00009 -0.00005 0.00008 -0.00014 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00006 -0.00007 0.00001 0.00005 -0.00006 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00005 0.00003 -0.00008 0.00004 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 -0.00060 -0.00063 -0.00064 0.00045 0.00042 0.00005 0.00004 0.00003 0.00002 -0.00010 -0.00028 -0.00033 -0.00013 -0.00031 -0.00036 -0.00013 -0.00030 -0.00035 -0.00014 -0.00015 -0.00015 -0.00009 -0.00010 -0.00010 -0.00015 -0.00015 -0.00015 0.00086 0.00076 0.00104 0.00094 0.00103 0.00093 0.00001 -0.00001 0.00000 0.00011 0.00009 0.00010 -0.00004 -0.00004 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00005 -0.00005 0.00029 0.00020 -0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00008 -0.00009 -0.00003 -0.00007 -0.00008 -0.00002 -0.00007 -0.00008 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 -0.00007 -0.00003 0.00000 -0.00003 0.00025 0.00026 0.00029 0.00030 0.00032 0.00033 0.00028 0.00028 0.00026 0.00027 0.00027 0.00025 -0.00005 -0.00002 0.00004 0.00007 0.00004 0.00006 -0.00004 -0.00003 -0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00009 -0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00011 -0.00008 0.00012 -0.00016 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00001 0.00007 -0.00008 0.00001 0.00004 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00064 -0.00068 -0.00069 0.00074 0.00061 0.00003 0.00003 -0.00002 -0.00001 -0.00013 -0.00035 -0.00042 -0.00016 -0.00038 -0.00044 -0.00015 -0.00037 -0.00044 -0.00020 -0.00017 -0.00019 -0.00017 -0.00014 -0.00016 -0.00018 -0.00016 -0.00018 0.00112 0.00103 0.00133 0.00124 0.00134 0.00126 0.00029 0.00026 0.00026 0.00038 0.00035 0.00035 -0.00010 -0.00005 0.00003 0.00008 0.00009 0.00009 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 2.79849 2.62745 2.37758 2.44687 2.44579 2.78331 2.91069 2.88845 2.08734 2.08576 2.90109 2.09781 2.10112 2.09731 2.09716 2.88076 2.68770 2.68792 2.65798 2.06539 2.64639 2.06648 2.08771 2.09387 2.08086 2.66776 2.67833 2.06592 2.06521 2.07090 2.15980 2.06246 2.06092 1.94337 1.91894 1.91533 1.91169 1.91655 1.85595 1.97642 1.94814 1.93421 1.89046 1.86935 1.83834 1.86089 1.90607 1.90482 1.94403 1.94610 1.90103 2.12475 2.12710 2.03130 2.17302 2.01021 2.09995 2.08692 2.11447 2.08180 2.09663 2.06755 2.11900 1.95089 1.90628 1.92481 1.87033 1.92212 1.88749 2.08108 2.08213 2.11998 2.08495 2.11884 2.07939 2.07794 2.12254 2.08271 3.13699 -1.04373 1.03273 0.00381 -3.13735 0.00219 -3.13932 -3.13927 0.00240 -3.09330 1.05094 -0.99220 1.06790 -1.07105 -3.11418 -0.96763 -3.10657 1.13347 -3.13624 1.06903 -1.05869 -1.01004 -3.08796 1.06752 1.02198 -1.05594 3.09954 0.15036 -2.98230 2.32102 -0.81164 -1.98722 1.16331 2.48673 -1.72977 0.34223 -0.66381 1.40287 -2.80831 -3.14078 0.00072 0.00037 -3.14132 3.14041 -0.00072 -0.00077 3.14128 0.00029 -3.14122 -3.14121 0.00047 0.00051 -3.14110 -3.14156 0.00001 3.14112 -0.00056 -0.00055 3.14095 -3.14152 0.00009 0.00015 -3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003982 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.808105e-08 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 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 8 10 9 5 5 14 7 8 17 18 9 19 20 21 22 13 11 12 15 23 16 24 25 26 27 15 16 28 29 1.4809 1.3904 1.2582 1.2948 1.2942 1.4729 1.5403 1.5285 1.1046 1.1037 1.5352 1.1101 1.1119 1.1098 1.1098 1.5244 1.4222 1.4224 1.4065 1.093 1.4004 1.0935 1.1048 1.108 1.1011 1.4117 1.4173 1.0932 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 7 7 7 8 8 17 6 6 6 9 9 19 1 1 1 6 6 21 2 2 7 1 1 11 10 10 15 10 10 16 9 9 9 25 25 26 5 5 15 11 11 14 12 12 14 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 10 4 14 14 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 13 13 11 12 12 15 23 23 16 24 24 25 26 27 26 27 27 15 16 16 14 28 28 14 29 29 118.6533 123.7453 118.1714 118.0833 111.344 109.9471 109.7416 109.5319 109.812 106.338 113.2417 111.6139 110.8265 108.3085 107.1151 105.3273 106.6232 109.2098 109.1384 111.3855 111.5005 108.9212 121.7386 121.8697 116.3895 124.5044 115.174 120.3215 119.5697 121.1509 119.2795 120.1272 118.4624 121.4104 111.7788 109.2245 110.2805 107.1614 110.129 108.1458 119.236 119.2963 121.4677 119.4584 121.4018 119.1398 119.0555 121.6134 119.331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 3 3 4 4 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 19 19 20 20 2 2 2 7 7 7 1 1 12 12 1 1 11 11 10 10 23 23 10 10 24 24 5 5 16 16 5 5 15 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 8 8 8 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 21 22 11 12 15 16 15 16 9 19 20 9 19 20 9 19 20 1 21 22 1 21 22 1 21 22 2 13 2 13 2 13 25 26 27 25 26 27 15 23 15 23 16 24 16 24 14 28 14 28 14 29 14 29 11 28 11 28 12 29 12 179.773 -59.7623 59.2104 0.1763 -179.7922 0.1241 -179.8717 -179.8661 0.1381 -177.2251 60.2347 -56.8248 61.1954 -61.3448 -178.4043 -55.432 -177.9722 64.9682 -179.6823 61.2604 -60.6472 -57.8616 -176.9189 61.1736 58.5655 -60.4918 177.6007 8.551 -170.9321 132.9089 -46.5742 -113.9364 66.5805 142.4623 -99.1239 19.5933 -38.0554 80.3585 -160.9243 -179.9478 0.0442 0.0193 -179.9887 179.9272 -0.0467 -0.0428 179.9833 0.0171 -179.9793 -179.975 0.0286 0.0291 -179.9734 -179.9978 -0.0003 179.9733 -0.0303 -0.031 179.9654 -179.9966 0.0059 0.0077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:13,6,7,15,16,11,12,8,9,14,10,5,2,3,4,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s2s7;s1;s10;s10;s9;s5;s11s14;s12s14;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948351 0.000000 6.276852 11.151515 0.000000 6.227119 11.132561 2.162321 0.000000 5.588099 10.520208 1.222669 1.221667 0.000000 2.331160 2.772613 8.430000 8.547620 7.850937 0.000000 3.721548 2.398299 9.480070 9.826872 9.032527 1.528096 0.000000 1.468061 4.266256 7.002372 7.321168 6.518602 1.525466 2.518420 0.000000 4.847149 1.208048 10.869222 11.064357 10.346434 2.517607 1.520457 3.867173 0.000000 1.359849 6.294415 4.923381 4.926179 4.234739 3.631274 4.913450 2.435428 6.143443 0.000000 2.459525 7.102636 4.122672 4.726463 3.758921 4.356712 5.358877 2.888134 6.753563 1.407032 0.000000 2.313503 7.072838 4.720418 4.117461 3.752661 4.614690 6.033758 3.684264 7.110244 1.417786 2.467702 0.000000 6.183363 2.378270 12.014109 12.350256 11.573171 3.873440 2.549337 5.064329 1.501804 7.430604 7.898112 8.473574 0.000000 4.123269 9.056761 2.304119 2.305428 1.465554 6.388372 7.592718 5.077575 8.888504 2.769186 2.422273 2.417644 10.131005 0.000000 3.690790 8.468497 2.732008 3.571847 2.481646 5.729918 6.748599 4.277380 8.143971 2.407163 1.391568 2.820662 9.284678 1.405430 0.000000 3.591546 8.436565 3.577772 2.736323 2.486787 5.921247 7.286635 4.842651 8.433445 2.412339 2.827790 1.382344 9.768970 1.413650 2.452744 0.000000 2.476703 2.886066 8.651802 8.573705 7.977750 1.111633 2.183271 2.172667 2.816806 3.792680 4.712747 4.551502 4.130873 6.522192 6.026098 5.895421 0.000000 2.610388 2.538087 8.713674 8.689484 8.068072 1.113363 2.181086 2.180199 2.701160 3.897850 4.753939 4.706472 4.177055 6.615473 6.075860 6.032875 1.755160 0.000000 4.049655 3.189380 9.495397 9.945523 9.110889 2.180921 1.108229 2.811977 2.167325 5.129683 5.440285 6.295721 2.705742 7.702753 6.796031 7.488353 2.521505 3.103201 0.000000 4.076217 3.029578 9.420931 9.949155 9.078034 2.182531 1.110307 2.720509 2.146590 5.123049 5.348263 6.349952 2.884604 7.675679 6.709946 7.522143 3.107269 2.599749 1.767336 0.000000 2.097541 4.662955 6.852914 7.354273 6.477998 2.204892 2.898519 1.102636 4.241014 2.713737 2.829220 4.018291 5.379754 5.092342 4.162262 5.037480 3.105387 2.514214 3.340688 2.663969 0.000000 2.094459 4.841301 6.871792 7.367363 6.493942 2.206088 2.786350 1.102802 4.238559 2.723325 2.848830 4.024144 5.221424 5.107607 4.181920 5.047345 2.595949 3.121818 2.629926 3.027005 1.817235 0.000000 2.770556 6.838245 4.779299 5.681415 4.627903 4.131675 4.860492 2.607336 6.331413 2.181157 1.085364 3.456135 7.346080 3.405191 2.147929 3.913153 4.653953 4.643972 4.868020 4.703760 2.364312 2.389364 0.000000 2.494600 6.733979 5.698442 4.809533 4.648990 4.551141 6.052021 3.962542 6.937931 2.169433 3.442406 1.089996 8.353993 3.420784 3.910061 2.165187 4.311924 4.508865 6.391032 6.498517 4.430962 4.431629 4.342114 0.000000 6.474912 3.181044 11.998610 12.515229 11.659562 4.240735 2.759173 5.202305 2.178234 7.632596 7.918990 8.788316 1.095830 10.247107 9.285119 10.025725 4.712287 4.580931 2.847102 2.684431 5.335348 5.296842 7.243507 8.791023 0.000000 6.428569 3.022040 12.179040 12.514195 11.742467 4.216319 2.946715 5.344843 2.158888 7.649419 8.107621 8.675286 1.098890 10.313190 9.474861 9.955103 4.256193 4.721666 2.704421 3.479663 5.818018 5.308997 7.562954 8.555860 1.769121 0.000000 7.001935 2.551722 12.960972 13.215188 12.478302 4.671911 3.487313 5.970210 2.156537 8.291138 8.838347 9.262438 1.102039 11.025165 10.229490 10.588575 4.872865 4.777925 3.773916 3.782732 6.255749 6.226715 8.327055 9.055696 1.771180 1.763316 0.000000 4.612904 9.211947 2.417847 3.899177 2.686811 6.473075 7.332880 4.965579 8.785734 3.411503 2.166785 3.917407 9.829976 2.166085 1.097068 3.439950 6.851542 6.872506 7.308782 7.179315 4.723574 4.745924 2.488912 5.006994 9.723804 10.012201 10.809072 0.000000 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4.405262 5.361469 2.908975 6.808995 1.422243 0.000000 2.374653 7.338637 4.804263 4.177017 3.772986 4.773762 6.173689 3.743191 7.335114 1.422374 2.467492 0.000000 6.343340 2.435617 12.084326 12.569067 11.680740 3.954785 2.600179 5.132174 1.524429 7.575916 7.935887 8.715604 0.000000 4.189886 9.271495 2.376267 2.374697 1.472882 6.502768 7.655575 5.127922 9.026189 2.802678 2.434002 2.428541 10.251203 0.000000 3.747824 8.625044 2.775145 3.649200 2.488656 5.802867 6.760041 4.314671 8.214789 2.444488 1.406546 2.834439 9.324397 1.411717 0.000000 3.671455 8.712824 3.656215 2.777271 2.494210 6.084359 7.417568 4.914035 8.652102 2.446203 2.843345 1.400422 9.992540 1.417302 2.467919 0.000000 2.629573 2.858913 8.854522 8.864263 8.178683 1.104569 2.180230 2.164563 2.832223 3.956603 4.797400 4.821946 4.209472 6.716632 6.149004 6.164926 0.000000 2.639368 2.676547 8.866359 8.880405 8.192584 1.103735 2.176972 2.167526 2.784047 3.967815 4.805716 4.836557 4.263886 6.729934 6.159118 6.180099 1.767542 0.000000 4.154872 3.205014 9.492266 10.080059 9.138916 2.205579 1.110130 2.812615 2.158659 5.206574 5.403186 6.456175 2.749167 7.743677 6.761229 7.626049 2.554589 3.111146 0.000000 4.129260 3.093285 9.447948 10.047404 9.100643 2.196925 1.111853 2.774401 2.144193 5.173729 5.357761 6.431809 2.879532 7.706402 6.716183 7.597803 3.108457 2.564052 1.766674 0.000000 2.122793 4.756833 6.930915 7.476184 6.532687 2.192089 2.814168 1.109847 4.230117 2.759200 2.856454 4.081692 5.333411 5.145135 4.200922 5.112237 3.098656 2.532342 3.194008 2.595004 0.000000 2.121825 4.861750 6.922610 7.466418 6.523728 2.193476 2.810945 1.109772 4.257670 2.754197 2.850248 4.075969 5.281650 5.136846 4.193334 5.104736 2.534605 3.101616 2.633536 3.137785 1.806139 0.000000 2.783230 6.899396 4.826911 5.770115 4.649293 4.125017 4.798927 2.604636 6.310395 2.196709 1.092953 3.464119 7.295442 3.421762 2.162545 3.936268 4.651998 4.656216 4.736778 4.682434 2.364705 2.360409 0.000000 2.552320 7.050578 5.786798 4.858017 4.670643 4.746836 6.246976 4.031714 7.230674 2.168297 3.446124 1.093529 8.681804 3.433212 3.927511 2.180186 4.646435 4.662084 6.629399 6.614297 4.504599 4.500269 4.353949 0.000000 6.533968 3.268865 11.915265 12.579763 11.616692 4.254645 2.751131 5.195798 2.189543 7.662740 7.842172 8.896627 1.104764 10.225781 9.194985 10.105760 4.725921 4.597453 2.811385 2.626491 5.193381 5.301062 7.091379 8.983412 0.000000 6.637283 3.018532 12.273648 12.784388 11.889191 4.321310 3.019425 5.432676 2.159613 7.838891 8.167592 8.979044 1.108019 10.474027 9.537335 10.236957 4.363267 4.830583 2.784260 3.510091 5.779945 5.379020 7.515847 8.959394 1.780614 0.000000 7.142287 2.595388 13.035415 13.436804 12.588192 4.731262 3.513223 6.018831 2.167958 8.424481 8.869495 9.498595 1.101135 11.144498 10.266914 10.810918 4.940327 4.843873 3.810242 3.738471 6.200472 6.271036 8.271575 9.378766 1.808391 1.788898 0.000000 4.664032 9.333401 2.425921 3.969085 2.683839 6.519914 7.305230 4.995450 8.807991 3.446906 2.185387 3.927230 9.803477 2.165904 1.093234 3.447484 6.931997 6.940487 7.212991 7.162682 4.753638 4.746355 2.510774 5.020498 9.569303 9.994507 10.781729 0.000000 4.555209 9.474315 3.979731 2.434114 2.693869 6.954735 8.349410 5.886668 9.513541 3.448277 3.935808 2.181747 10.896769 2.172687 3.447597 1.092860 6.955654 6.972130 8.593607 8.569669 6.122511 6.114882 5.028630 2.543193 11.063687 11.142239 11.676783 4.331902 0.000000 2.3666934 0.1352393 0.1284287 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= 174 174 174 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6142 LenP2D= 20212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.64D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.120136751864 -781.134812345226 -0.014675593362 -778.610532378317 2.524279966909 -781.350416838634 -2.739884460316 -781.468955317444 -0.118538478811 -781.511816407223 -0.042861089779 -781.531288119176 -0.019471711953 -781.533542723388 -0.002254604212 -781.533672878326 -0.000130154938 -781.533813230795 -0.000140352468 -781.533820464788 -0.000007233993 -781.533831892467 -0.000011427680 -781.533842170604 -0.000010278137 -781.533845008337 -0.000002837733 -781.533853542491 -0.000008534154 -781.533853560972 -0.000000018480 -781.533853737639 -0.000000176668 -781.533853784724 -0.000000047085 -781.533853797379 -0.000000012655 -781.533853802213 -0.000000004834 -781.533853802451 -0.000000000238 -781.533853802481 -0.000000000030 -781.533853802485 -0.000000000004 -781.533853802 23 7.789661815471e+02 -3.825623036665e+03 1.265550742867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70709717e+00 1.31161571e+00 3.91298059e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011657155 -0.002525165 -0.001384147 0.003171193 -0.067696786 -0.035268627 -0.034871083 0.090221299 0.008564031 -0.051536898 -0.082781741 -0.002793123 0.068825569 -0.005140800 -0.004524971 0.001144908 -0.001505070 -0.004069997 -0.006759706 0.000732992 0.002054777 0.002803934 -0.014778374 -0.000836499 -0.001851004 0.061333592 0.030556996 -0.006375840 -0.011358425 -0.000358669 0.004729137 0.001070150 -0.000302855 0.002251815 0.002266779 -0.000036067 0.019794002 0.001943589 -0.000969657 0.013337184 -0.001836438 -0.000985242 -0.013663875 0.009436762 0.001527182 -0.017076543 -0.007332479 0.000538500 -0.001417973 0.005363430 -0.000031605 -0.001387488 0.005042257 0.003791972 0.002286663 0.000655345 -0.000052488 0.001455299 0.000376500 -0.000648193 0.002296226 0.004737150 -0.001495314 0.002284670 0.004392986 0.002194002 0.003081096 0.003989537 0.000147890 0.001892922 -0.000969023 -0.000184007 -0.003771584 0.006300662 -0.000013060 -0.002276777 0.000328012 0.005827987 -0.000440653 -0.002182370 -0.001219762 -0.000149539 -0.002553718 -0.000166124 0.000567191 0.002469349 0.000137072 0.090221299 0.020453505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.554971145064 -781.554981599784 -0.000010454720 -781.554981632293 -0.000000032509 -781.554981652573 -0.000000020280 -781.554981678133 -0.000000025560 -781.554981679172 -0.000000001039 -781.554981679381 -0.000000000210 -781.554981679462 -0.000000000081 -781.554981679461 0.000000000001 -781.554981679 9 7.779549755254e+02 -3.792390841828e+03 1.249614371450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.821186 -18.791455 -18.791176 -18.772278 -14.203261 -10.009340 -9.999456 -9.980228 -9.970887 -9.943254 -9.940241 -9.938686 -9.933278 -9.932983 -9.919503 -9.916038 -1.099799 -0.998748 -0.968507 -0.944082 -0.817314 -0.758857 -0.735716 -0.713948 -0.701642 -0.664404 -0.625305 -0.593560 -0.564447 -0.541535 -0.515180 -0.489569 -0.476462 -0.466328 -0.461275 -0.460748 -0.434365 -0.429151 -0.427620 -0.421321 -0.408111 -0.404239 -0.391114 -0.387234 -0.372568 -0.365891 -0.350802 -0.340832 -0.336741 -0.328404 -0.317890 -0.305844 -0.304879 -0.264146 -0.256036 -0.249736 -0.230368 -0.227039 -0.217095 -0.129984 -0.079232 -0.067534 -0.039219 0.024910 0.053353 0.059090 0.066786 0.079882 0.089436 0.098407 0.107553 0.119020 0.128502 0.130901 0.135507 0.141122 0.142204 0.145510 0.153908 0.159694 0.164458 0.174465 0.189193 0.196719 0.205503 0.211305 0.214922 0.221358 0.235281 0.239443 0.243783 0.247607 0.264346 0.268917 0.277215 0.289899 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6PZ 5 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13234 0.85932 0.94657 0.90777 0.98026 1.15856 1.28914 0.17433 0.34299 0.45372 1.13256 0.85914 0.97905 0.86905 1.35012 1.05956 0.95233 0.43984 0.22579 0.33571 1.13276 0.85884 0.98998 0.93033 1.32097 0.92255 1.04384 0.43062 0.21706 0.37389 1.13276 0.85884 0.99029 0.93078 1.19564 1.04219 1.04881 0.36194 0.28136 0.37640 1.15966 0.83047 0.89410 0.64636 1.00372 0.94278 0.96256 0.17320 0.05496 0.31093 1.17424 0.81421 0.72397 0.62656 0.83570 0.89040 0.95265 0.03972 0.10513 0.23215 1.17427 0.81419 0.72559 0.64165 0.86401 0.89832 0.91676 0.08204 0.16481 0.20253 1.17443 0.81412 0.74506 0.63821 0.80993 0.80717 0.96235 0.05934 0.10408 0.19109 1.17472 0.81392 0.79643 0.34699 0.92576 0.84020 0.65772 0.05497 0.01054 0.15350 1.17449 0.81401 0.78269 0.29986 0.78024 0.95402 0.78825 -0.06023 -0.08108 0.18549 1.17431 0.81416 0.74677 0.53430 0.92702 0.91116 0.80327 0.03162 0.09254 0.27423 1.17434 0.81410 0.74967 0.56217 0.91315 0.93193 0.78429 0.02211 0.15184 0.23875 1.17420 0.81428 0.72753 0.71518 0.90005 0.91195 0.92443 0.17986 0.19319 0.22462 1.17435 0.81404 0.76528 0.35941 0.77655 0.94587 0.86348 -0.07259 -0.22301 0.22065 1.17439 0.81401 0.75408 0.57675 0.91959 0.95037 0.73993 0.09412 0.12823 0.20938 1.17440 0.81407 0.75717 0.54969 0.94158 0.92901 0.74046 0.11107 0.10274 0.21350 0.50925 0.25509 0.50816 0.24448 0.50748 0.26410 0.50574 0.26185 0.51375 0.27552 0.51406 0.27476 0.51527 0.22601 0.50966 0.22478 0.50663 0.26211 0.50133 0.25520 0.50472 0.23389 0.50650 0.20894 0.50649 0.20473 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.245004 -0.203140 -0.220842 -0.219006 0.021261 -0.394728 -0.484165 -0.305773 0.225248 0.362246 -0.309364 -0.342366 -0.765295 0.375957 -0.360840 -0.333675 0.235657 0.247351 0.228418 0.232415 0.210725 0.211174 0.258713 0.265563 0.231253 0.243476 0.261397 0.284560 0.288785 0.00000 2.77305592e+00 1.32078251e+00 2.73123844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0484 3.3571 0.6942 7.8379 -130.9507 -91.8561 -94.0487 22.6800 8.7986 -1.4763 -25.3322 13.7624 11.5698 22.6800 8.7986 -1.4763 272.1614 -10.8485 -3.4062 -14.8950 78.2596 16.2714 -6.4182 0.1790 -2.0538 -8.1617 -10680.1378 -572.2878 -153.6099 551.7684 513.2787 -60.7316 -36.7860 209.0981 -38.2872 -1756.7898 -1536.5253 -132.1874 -82.7302 83.3235 -30.2509 0 -781.5549817 5.787E-9 8.573E-6 -18.8339012,10.232013,8.6018882,16.8620385,6.541531,-1.0975826 C01 [X(C11H13N1O4)] 2.7730559 1.3207825 0.2731238 @ -0.000026602 -0.000002045 -0.000021666 -0.000003949 0.000004175 -0.000010818 0.000000755 0.000014666 0.000008728 -0.000006150 -0.000019005 -0.000006708 -0.000000391 0.000000872 0.000010641 0.000002851 0.000003636 -0.000004806 -0.000013011 0.000003996 0.000021696 0.000010723 0.000007594 0.000012509 0.000011325 -0.000010909 -0.000008630 0.000035134 -0.000014691 0.000006898 -0.000010615 0.000003267 0.000002119 -0.000011027 0.000001866 -0.000004567 0.000000598 0.000002564 0.000003987 0.000010300 0.000001603 -0.000000984 -0.000003758 -0.000001734 0.000005671 0.000002579 -0.000000504 -0.000007602 0.000002156 -0.000003077 -0.000006740 -0.000001997 0.000007980 -0.000007371 -0.000000146 -0.000001403 -0.000001219 0.000001889 0.000000263 -0.000002950 0.000001220 0.000004464 0.000003561 -0.000002777 -0.000003635 0.000001365 0.000000926 0.000001245 0.000008185 0.000000541 -0.000000694 -0.000012334 -0.000003084 0.000004288 0.000006173 -0.000000618 -0.000006496 0.000004551 0.000002752 0.000002370 -0.000001844 0.000000734 0.000000523 0.000011480 -0.000000357 -0.000001178 -0.000009324 210.1219999999999 AuxInfo=1/0/N:13,6,7,15,16,11,12,8,9,14,10,5,2,3,4,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s2s7;s1;s10;s10;s9;s5;s11s14;s12s14;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000269627 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:13,6,7,15,16,11,12,8,9,14,10,5,2,3,4,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s2s7;s1;s10;s10;s9;s5;s11s14;s12s14;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-695.inp" -scrdir="/scratch/" chk=000269627-Freq.chk nprocshared=4 mem=3GB #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 000269627 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 16 16 16 16 14 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 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 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 2 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 (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| 0.000107 0.000030 0.063808 0.013622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.776134e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.2665031278 186 436 186 59 59 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 29 29 29 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 0 210.1219999999999 AuxInfo=1/0/N:13,6,7,15,16,11,12,8,9,14,10,5,2,3,4,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s2s7;s1;s10;s10;s9;s5;s11s14;s12s14;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098673 0.000000 6.396430 11.379146 0.000000 6.354703 11.441374 2.283287 0.000000 5.662383 10.743166 1.294812 1.294237 0.000000 2.413370 2.831950 8.562892 8.741780 7.968957 0.000000 3.802238 2.443727 9.530887 9.973234 9.089819 1.540288 0.000000 1.480862 4.342780 7.087050 7.438996 6.572835 1.528506 2.534289 0.000000 4.981101 1.258170 10.989909 11.296500 10.481304 2.568148 1.535158 3.915512 0.000000 1.390435 6.472523 5.017686 5.017209 4.275558 3.726864 4.987822 2.470004 6.279508 0.000000 2.489280 7.229319 4.181307 4.808095 3.777320 4.405262 5.361469 2.908975 6.808995 1.422243 0.000000 2.374654 7.338638 4.804264 4.177016 3.772986 4.773763 6.173689 3.743191 7.335115 1.422374 2.467492 0.000000 6.343340 2.435617 12.084326 12.569067 11.680739 3.954785 2.600179 5.132174 1.524428 7.575917 7.935887 8.715604 0.000000 4.189886 9.271496 2.376268 2.374696 1.472881 6.502769 7.655576 5.127922 9.026190 2.802678 2.434002 2.428541 10.251203 0.000000 3.747824 8.625045 2.775145 3.649199 2.488655 5.802867 6.760042 4.314671 8.214789 2.444488 1.406547 2.834440 9.324398 1.411717 0.000000 3.671455 8.712825 3.656216 2.777271 2.494209 6.084359 7.417568 4.914035 8.652102 2.446202 2.843345 1.400422 9.992540 1.417302 2.467919 0.000000 2.629572 2.858913 8.854522 8.864263 8.178683 1.104569 2.180230 2.164563 2.832224 3.956604 4.797400 4.821946 4.209472 6.716632 6.149005 6.164926 0.000000 2.639368 2.676547 8.866360 8.880405 8.192584 1.103734 2.176971 2.167527 2.784047 3.967816 4.805716 4.836558 4.263885 6.729935 6.159118 6.180100 1.767542 0.000000 4.154871 3.205014 9.492266 10.080058 9.138915 2.205579 1.110131 2.812615 2.158659 5.206574 5.403185 6.456175 2.749167 7.743677 6.761229 7.626049 2.554589 3.111145 0.000000 4.129261 3.093285 9.447948 10.047404 9.100643 2.196926 1.111853 2.774402 2.144193 5.173729 5.357761 6.431809 2.879532 7.706403 6.716184 7.597803 3.108458 2.564051 1.766674 0.000000 2.122794 4.756833 6.930915 7.476184 6.532687 2.192089 2.814168 1.109848 4.230117 2.759200 2.856454 4.081693 5.333410 5.145136 4.200923 5.112238 3.098657 2.532342 3.194008 2.595004 0.000000 2.121825 4.861751 6.922610 7.466418 6.523727 2.193476 2.810946 1.109772 4.257670 2.754197 2.850248 4.075969 5.281650 5.136847 4.193334 5.104736 2.534605 3.101616 2.633536 3.137785 1.806140 0.000000 2.783230 6.899396 4.826912 5.770114 4.649293 4.125017 4.798927 2.604636 6.310395 2.196709 1.092953 3.464119 7.295441 3.421763 2.162546 3.936268 4.651997 4.656216 4.736778 4.682434 2.364705 2.360408 0.000000 2.552320 7.050579 5.786798 4.858016 4.670643 4.746836 6.246976 4.031714 7.230674 2.168297 3.446123 1.093528 8.681804 3.433211 3.927511 2.180185 4.646436 4.662085 6.629399 6.614297 4.504600 4.500269 4.353948 0.000000 6.533968 3.268865 11.915266 12.579763 11.616692 4.254646 2.751132 5.195799 2.189543 7.662740 7.842172 8.896628 1.104764 10.225781 9.194985 10.105760 4.725922 4.597453 2.811386 2.626491 5.193381 5.301063 7.091379 8.983412 0.000000 6.637283 3.018531 12.273649 12.784388 11.889191 4.321310 3.019425 5.432677 2.159613 7.838892 8.167592 8.979045 1.108019 10.474028 9.537335 10.236958 4.363267 4.830583 2.784261 3.510091 5.779945 5.379021 7.515847 8.959394 1.780614 0.000000 7.142287 2.595387 13.035415 13.436803 12.588191 4.731262 3.513223 6.018832 2.167958 8.424481 8.869495 9.498595 1.101136 11.144499 10.266915 10.810918 4.940327 4.843872 3.810243 3.738471 6.200472 6.271037 8.271575 9.378766 1.808391 1.788898 0.000000 4.664032 9.333401 2.425921 3.969085 2.683838 6.519914 7.305230 4.995449 8.807990 3.446906 2.185387 3.927230 9.803476 2.165904 1.093234 3.447484 6.931997 6.940487 7.212991 7.162682 4.753638 4.746354 2.510774 5.020497 9.569303 9.994507 10.781729 0.000000 4.555209 9.474315 3.979731 2.434114 2.693869 6.954734 8.349409 5.886667 9.513541 3.448276 3.935808 2.181746 10.896768 2.172687 3.447596 1.092859 6.955654 6.972130 8.593606 8.569669 6.122511 6.114881 5.028629 2.543192 11.063686 11.142239 11.676783 4.331901 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:13,6,7,15,16,11,12,8,9,14,10,5,2,3,4,1/E:(4,5)(6,7)(14,15)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:29OO1O1O1NCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s6;s2s7;s1;s10;s10;s9;s5;s11s14;s12s14;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3666931 0.1352393 0.1284287 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= 7503 NPrTT= 38601 LenC2= 6142 LenP2D= 20212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.64D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.122794062276 -781.143748209599 -0.020954147323 -778.626818504131 2.516929705467 -781.342235963978 -2.715417459846 -781.467326354875 -0.125090390898 -781.325323644042 0.142002710833 -781.526360221112 -0.201036577070 -781.542367378904 -0.016007157792 -781.551675707385 -0.009308328481 -781.554828079318 -0.003152371933 -781.554911076468 -0.000082997150 -781.554916752801 -0.000005676333 -781.554941972055 -0.000025219254 -781.554934195377 0.000007776678 -781.554943439140 -0.000009243763 -781.554943733146 -0.000000294006 -781.554943690918 0.000000042229 -781.554943767333 -0.000000076415 -781.554943773823 -0.000000006491 -781.554943774173 -0.000000000349 -781.554943774219 -0.000000000046 -781.554943774214 0.000000000005 -781.554943774 22 7.779551285976e+02 -3.792391005141e+03 1.249614429642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510345. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 6.83D+02 2.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 5.58D+02 6.12D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 1.03D+00 1.13D-01. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 9.09D-04 3.82D-03. 60 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 2.26D-07 6.12D-05. 12 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.87D-11 6.48D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 8.15D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.585 -1.730 141.418 -0.883 0.388 72.931 429.332 -14.195 355.626 -0.630 2.481 116.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1219.600S 2018-02-27T13:26:36.000+01:00 -18.82118 -18.79145 -18.79117 -18.77228 -14.20326 -10.00934 -9.99945 -9.98023 -9.97088 -9.94325 -9.94024 -9.93869 -9.93328 -9.93298 -9.91950 -9.91604 -1.09980 -0.99875 -0.96851 -0.94408 -0.81731 -0.75886 -0.73572 -0.71395 -0.70164 -0.66440 -0.62531 -0.59356 -0.56445 -0.54153 -0.51518 -0.48957 -0.47646 -0.46633 -0.46127 -0.46075 -0.43437 -0.42915 -0.42762 -0.42132 -0.40811 -0.40424 -0.39111 -0.38723 -0.37257 -0.36589 -0.35080 -0.34083 -0.33674 -0.32840 -0.31789 -0.30584 -0.30488 -0.26414 -0.25604 -0.24973 -0.23037 -0.22704 -0.21710 -0.12998 -0.07923 -0.06753 -0.03922 0.02491 0.05335 0.05909 0.06678 0.07988 0.08944 0.09841 0.10756 0.11902 0.12850 0.13090 0.13551 0.14112 0.14220 0.14551 0.15391 0.15970 0.16446 0.17446 0.18919 0.19672 0.20551 0.21131 0.21492 0.22136 0.23527 0.23944 0.24377 0.24759 0.26436 0.26891 0.27721 0.28991 0.30176 0.31075 0.31982 0.32272 0.32901 0.33330 0.34424 0.34926 0.36060 0.36306 0.37469 0.38135 0.38904 0.40421 0.40532 0.41210 0.41445 0.42893 0.44778 0.45124 0.46536 0.47722 0.48715 0.49354 0.52385 0.53800 0.54006 0.55948 0.58969 0.59696 0.61441 0.63036 0.64199 0.65701 0.67913 0.68485 0.70170 0.73612 0.75344 0.81010 0.81405 0.82132 0.84548 0.84669 0.86520 0.87856 0.88661 0.89206 0.89789 0.92681 0.94104 0.94726 0.99279 1.01828 1.02127 1.02917 1.05230 1.06638 1.09535 1.10117 1.12636 1.14488 1.18016 1.22910 1.26070 1.26479 1.31114 1.37129 1.41349 1.45541 1.54649 1.61064 1.74761 1.78627 22.23875 22.39928 22.49282 22.50444 22.54318 22.59129 22.59220 22.59863 22.65060 22.68087 22.74235 31.35202 41.45481 41.50520 41.53923 41.56185 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.245055 -0.203119 -0.220855 -0.219016 0.021262 -0.394742 -0.484149 -0.305681 0.225186 0.362374 -0.309401 -0.342412 -0.765264 0.375981 -0.360891 -0.333636 0.235658 0.247352 0.228411 0.232412 0.210694 0.211160 0.258721 0.265579 0.231240 0.243473 0.261398 0.284578 0.288741 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 O O O O N C C C C C C C C C C C -0.245055 -0.203119 -0.220855 -0.219016 0.021262 0.088269 -0.023326 0.116173 0.225186 0.362374 -0.050680 -0.076833 -0.029154 0.375981 -0.076313 -0.044896 0.00000 -2.78289688e+00 -1.31659978e+00 1.76183833e-01 2.42585343e+02 -1.73046315e+00 1.41418358e+02 -8.82815543e-01 3.88318904e-01 7.29311052e+01 -14.0530 -7.4363 -2.4014 -0.0004 0.0002 0.0004 21.2182 26.0189 44.1611 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 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 21.1917 26.0045 44.1265 65.1659 72.1242 82.9387 97.7408 125.6410 129.7662 157.2596 188.8441 232.8687 298.0462 313.5355 356.2141 419.5761 441.1929 462.0085 469.1613 495.7362 517.9024 579.7263 621.6469 633.5221 665.3666 734.0070 737.0041 755.4794 804.5799 814.6502 827.3391 838.7919 854.1039 945.4269 960.4122 966.2864 975.2686 988.8566 993.7316 1070.6418 1089.0278 1097.0514 1104.3536 1111.0954 1165.9344 1168.2283 1171.5208 1226.5749 1236.6089 1262.2467 1270.5577 1283.0434 1291.8795 1348.2329 1353.7407 1370.6980 1383.1116 1404.0244 1433.4553 1436.0732 1443.4325 1456.5502 1465.2315 1475.0399 1485.5529 1587.1232 1612.2984 1640.3171 2951.4133 2956.3691 2981.5770 3004.0104 3013.0834 3025.7452 3068.0032 3091.2536 3121.6530 3165.2964 3168.5293 3184.7348 3189.8172 7.5112 4.0830 5.6770 4.0337 4.6569 1.1658 1.8437 3.5974 6.9396 3.0558 6.4302 5.4371 6.9187 4.7586 5.3948 3.0200 3.3852 2.3638 5.2532 3.0266 5.7630 4.3305 7.0298 7.4131 4.5107 4.8128 1.1831 8.3906 5.0123 1.3434 2.8681 1.4413 1.6399 1.8090 1.4863 4.7941 1.3371 1.3339 2.8924 2.9905 2.9029 3.1208 1.8947 1.2485 1.3093 1.4022 1.9927 5.3476 4.0111 1.2292 1.4269 1.1043 1.2882 1.6458 6.8163 1.2400 1.6169 5.9901 1.0965 4.4011 1.0686 1.0580 1.1517 1.5623 1.3812 7.7865 6.5451 7.8997 1.0555 1.0605 1.0386 1.0967 1.1071 1.0609 1.0948 1.1039 1.1004 1.0883 1.0892 1.0961 1.0972 0.0020 0.0016 0.0065 0.0101 0.0143 0.0047 0.0104 0.0335 0.0689 0.0445 0.1351 0.1737 0.3621 0.2756 0.4033 0.3132 0.3882 0.2973 0.6813 0.4382 0.9107 0.8575 1.6006 1.7530 1.1766 1.5278 0.3786 2.8216 1.9117 0.5253 1.1567 0.5975 0.7048 0.9527 0.8077 2.6373 0.7493 0.7685 1.6828 2.0197 2.0284 2.2129 1.3615 0.9081 1.0487 1.1275 1.6114 4.7402 3.6139 1.1538 1.3572 1.0711 1.2667 1.7626 7.3599 1.3727 1.8224 6.9572 1.3274 5.3477 1.3117 1.3225 1.4568 2.0027 1.7959 11.5561 10.0243 12.5232 5.4174 5.4609 5.4397 5.8309 5.9218 5.7228 6.0714 6.2149 6.3180 6.4244 6.4426 6.5501 6.5778 5.7729 1.2341 2.5452 0.1742 0.1822 0.1418 0.8848 1.4417 1.6797 6.6089 0.7896 4.1854 0.1027 8.0123 1.2152 0.0656 6.9959 5.7842 5.3786 9.8067 1.3568 8.4636 2.3389 32.6592 23.4228 6.0106 6.4132 0.3510 16.3992 9.3049 7.9541 2.0983 68.8692 11.2638 22.9555 104.0674 2.5097 0.3076 0.6533 4.1682 4.9788 18.9194 0.6813 25.1830 21.0861 267.1738 80.0649 526.0917 177.2390 7.6508 69.1929 5.8089 0.2390 43.9088 94.8117 63.2608 4.9068 49.3774 16.8221 14.9488 23.9898 18.8906 19.4117 76.3803 4.6493 40.4685 220.8149 103.9174 17.9563 33.5908 4.8965 13.7705 25.6873 10.1172 13.5506 27.4224 12.6621 6.3607 1.0265 3.0420 4.5900 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.24 -0.03 0.04 0.43 0.00 -0.01 0.21 0.00 -0.01 0.14 0.00 -0.01 0.13 0.00 0.01 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