Gaussian 09 GINC-KIMIK2032 CBGUSER 000259757 EM64L-G09RevD.01 20-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 245.61959999999988 0 1 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,8,5,6,13,4,7,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;;s2s3s6;s3s4;s6;s6;s5;s5;s1s9;s10;s11;s12;s13s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21549.inp" -scrdir="/scratch/" chk=000259757.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 000259757 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 13 4 7 7 8 5 8 11 12 7 9 10 19 13 20 14 21 15 22 16 23 17 17 24 18 25 18 26 27 28 1.7241 1.4063 1.4189 1.33 1.4064 1.451 1.383 1.4068 1.4068 1.4571 1.4056 1.406 1.0773 1.3952 1.0946 1.3969 1.0917 1.3965 1.0891 1.3957 1.0909 1.3978 1.3986 1.0905 1.3988 1.0896 1.3992 1.0895 1.0902 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 2 2 5 4 4 11 7 7 9 2 2 3 3 3 4 6 6 13 6 6 14 5 5 15 5 5 16 1 1 9 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 5 8 8 11 12 12 9 10 10 3 6 6 4 19 19 13 20 20 14 21 21 15 22 22 16 23 23 9 17 17 17 24 24 18 25 25 18 26 26 14 27 27 16 28 28 104.7193 106.5288 116.3478 107.931 135.7212 119.6445 120.557 119.7985 119.1455 120.462 120.3925 111.7341 116.3705 131.8954 109.0868 120.768 130.1452 118.2768 120.5303 121.1929 119.935 119.6551 120.4099 119.8044 120.2545 119.9411 119.9394 119.5872 120.4734 118.8485 118.9105 122.241 120.4526 119.8404 119.707 120.2844 119.766 119.9496 120.1792 119.8475 119.9733 118.7021 120.5444 120.7535 119.994 120.0017 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 7 7 4 4 8 8 7 7 2 2 8 8 2 2 5 5 4 4 12 12 4 4 11 11 9 9 10 10 7 7 10 10 7 7 9 9 6 6 20 20 6 6 21 21 5 5 22 22 5 5 23 23 1 1 9 9 10 10 24 24 11 11 25 25 12 12 26 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 7 7 7 7 8 8 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 8 3 6 2 6 4 19 11 12 11 12 3 19 3 19 15 22 15 22 16 23 16 23 2 3 2 3 13 20 13 20 14 21 14 21 1 17 1 17 17 24 17 24 18 25 18 25 18 26 18 26 14 27 14 27 13 27 13 27 16 28 16 28 15 28 15 28 -179.9965 -0.0112 -0.0063 -179.9935 0.0208 -179.9947 -0.0277 179.9991 -179.9764 0.0232 0.0437 -179.9567 0.0241 179.994 -179.9948 -0.0249 179.9928 -0.0032 -0.0068 179.9972 -179.9931 0.0034 0.0065 -179.997 -179.9711 0.045 0.0318 -179.9522 -179.9959 0.0017 0.0013 179.9989 179.9949 -0.0025 -0.0022 -179.9996 179.9959 0.0004 -0.0016 -179.9971 0.0015 -179.9984 179.9988 -0.001 0.0033 -179.9965 179.9993 -0.0004 -0.0028 179.9981 -179.9992 0.0016 -179.9967 0.0022 -0.0012 179.9977 0.0002 -179.9987 -179.9999 0.0012 0.0005 -179.9989 -179.9998 0.0009 -0.0007 179.9986 179.9984 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7450 LenP2D= 24487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01334 0.01414 0.01662 0.01733 0.01810 0.01823 0.01841 0.02015 0.02026 0.02061 0.02067 0.02074 0.02085 0.02102 0.02103 0.02107 0.02112 0.02113 0.02114 0.02120 0.02121 0.02124 0.02126 0.02136 0.02184 0.13649 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16038 0.16900 0.21988 0.22001 0.22007 0.23476 0.23484 0.24204 0.24479 0.24968 0.25000 0.25009 0.25157 0.27114 0.31865 0.34279 0.34622 0.34694 0.34738 0.34759 0.34863 0.34870 0.34913 0.34924 0.36363 0.37474 0.39256 0.39363 0.41272 0.41375 0.41613 0.41827 0.42437 0.44145 0.44886 0.45215 0.45664 0.45807 0.45948 0.46157 0.46443 0.47581 0.50954 0.58675 RFO step: Lambda=-5.70266047D-07. 1 2 0.00073983 0.00000033 0.00000018 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D67 D68 3.44840 2.68417 2.68891 2.52446 2.65187 2.75540 2.63393 2.69118 2.68953 2.75355 2.68958 2.68644 2.05264 2.64914 2.06624 2.66381 2.06685 2.66120 2.07048 2.66377 2.06797 2.66516 2.67342 2.06902 2.67566 2.07004 2.67326 2.07007 2.06651 2.06975 1.83236 1.84598 2.06740 1.85884 2.35694 2.09576 2.11092 2.07651 2.06719 2.12186 2.09413 1.95821 2.06995 2.25503 1.92938 2.10863 2.24518 2.07072 2.08618 2.12629 2.09112 2.08666 2.10540 2.10112 2.09404 2.08802 2.10040 2.08103 2.10176 2.07341 2.07281 2.13696 2.10867 2.09394 2.08057 2.10062 2.08819 2.09438 2.10111 2.08807 2.09401 2.06476 2.10426 2.11416 2.08661 2.09748 2.09909 -3.14159 -0.00020 -0.00027 -3.14151 0.00061 -3.14138 -0.00074 3.14128 -3.14149 0.00015 0.00038 -3.14117 0.00058 -3.14149 -3.14126 -0.00014 -3.14155 0.00006 0.00000 -3.14158 3.14155 -0.00003 0.00000 -3.14158 3.14144 0.00027 -0.00012 -3.14129 -3.14159 0.00001 -0.00002 3.14157 3.14158 -0.00001 0.00002 -3.14157 -3.14158 0.00002 0.00001 -3.14158 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00013 0.00012 -0.00034 0.00013 0.00012 0.00006 -0.00005 -0.00001 -0.00002 0.00011 -0.00002 -0.00002 0.00002 0.00007 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00018 0.00007 -0.00008 -0.00007 0.00014 -0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00011 0.00007 0.00003 -0.00007 0.00005 0.00003 -0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00006 0.00006 0.00012 -0.00001 0.00007 -0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00006 0.00004 0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00001 0.00002 0.00001 0.00000 0.00001 0.00004 0.00001 0.00008 0.00010 0.00013 -0.00004 -0.00010 0.00003 -0.00003 0.00000 -0.00006 0.00007 -0.00001 -0.00013 0.00011 0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00005 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00003 0.00006 -0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00008 -0.00003 0.00010 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00008 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 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 -0.00045 0.00017 -0.00091 0.00022 0.00018 0.00017 -0.00007 -0.00004 -0.00006 0.00031 0.00000 -0.00010 0.00003 0.00014 -0.00006 0.00005 -0.00002 0.00010 -0.00001 0.00000 -0.00002 0.00001 0.00007 -0.00002 -0.00008 -0.00001 0.00006 -0.00003 -0.00004 0.00000 0.00043 0.00021 -0.00048 -0.00014 0.00062 -0.00021 0.00007 0.00015 0.00011 -0.00010 -0.00001 -0.00025 0.00014 0.00011 -0.00025 0.00014 0.00011 -0.00015 0.00023 -0.00008 0.00022 0.00001 -0.00023 -0.00005 0.00002 0.00004 -0.00009 0.00011 -0.00002 -0.00001 -0.00014 0.00015 -0.00019 -0.00018 0.00037 -0.00008 0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00007 0.00008 0.00009 -0.00006 -0.00003 0.00001 0.00040 0.00061 -0.00016 -0.00135 -0.00047 0.00160 0.00063 0.00028 0.00020 -0.00025 -0.00032 -0.00124 -0.00017 -0.00075 0.00032 -0.00003 -0.00004 0.00004 0.00003 0.00005 0.00004 -0.00002 -0.00003 0.00048 -0.00044 0.00042 -0.00050 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00039 0.00023 -0.00078 0.00021 0.00025 0.00012 -0.00009 -0.00004 -0.00007 0.00027 -0.00006 -0.00006 0.00005 0.00011 -0.00002 0.00006 -0.00001 0.00008 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00050 0.00031 -0.00034 -0.00018 0.00052 -0.00018 0.00004 0.00014 0.00006 -0.00003 -0.00003 -0.00038 0.00025 0.00013 -0.00026 0.00017 0.00008 -0.00011 0.00018 -0.00008 0.00019 0.00001 -0.00020 -0.00005 0.00002 0.00004 -0.00009 0.00011 -0.00002 -0.00001 -0.00010 0.00011 -0.00016 -0.00013 0.00029 -0.00007 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 0.00008 -0.00005 -0.00003 0.00001 0.00043 0.00065 -0.00017 -0.00143 -0.00050 0.00170 0.00066 0.00030 0.00022 -0.00026 -0.00034 -0.00131 -0.00018 -0.00080 0.00034 -0.00003 -0.00004 0.00004 0.00004 0.00005 0.00004 -0.00003 -0.00003 0.00052 -0.00046 0.00045 -0.00053 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 3.44801 2.68440 2.68813 2.52467 2.65212 2.75552 2.63384 2.69114 2.68947 2.75382 2.68952 2.68638 2.05269 2.64925 2.06621 2.66387 2.06684 2.66128 2.07049 2.66376 2.06797 2.66518 2.67343 2.06900 2.67561 2.07003 2.67331 2.07006 2.06652 2.06976 1.83286 1.84629 2.06706 1.85866 2.35746 2.09558 2.11096 2.07665 2.06725 2.12183 2.09411 1.95783 2.07019 2.25516 1.92912 2.10880 2.24526 2.07061 2.08636 2.12621 2.09131 2.08667 2.10520 2.10107 2.09405 2.08806 2.10031 2.08114 2.10174 2.07340 2.07271 2.13707 2.10851 2.09382 2.08086 2.10054 2.08823 2.09441 2.10110 2.08806 2.09402 2.06476 2.10421 2.11422 2.08669 2.09744 2.09905 -3.14157 0.00023 0.00038 3.14151 -0.00081 3.14131 0.00096 -3.14124 -3.14119 0.00037 0.00012 -3.14151 -0.00073 3.14152 3.14112 0.00019 -3.14159 0.00002 0.00004 -3.14154 -3.14158 0.00001 -0.00002 3.14158 -3.14123 -0.00019 0.00033 3.14137 3.14158 -0.00002 0.00003 -3.14157 -3.14157 0.00003 -0.00002 3.14158 3.14158 -0.00002 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00003 3.14159 3.14155 -0.00002 -0.00001 -3.14159 3.14158 0.00000 3.14158 0.00000 0.00000 -3.14158 0.00001 -3.14159 -3.14159 -0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00001 -3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000047 0.002119 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.762256e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 13 4 7 7 8 5 8 11 12 7 9 10 19 13 20 14 21 15 22 16 23 17 17 24 18 25 18 26 27 28 1.8248 1.4204 1.4229 1.3359 1.4033 1.4581 1.3938 1.4241 1.4232 1.4571 1.4233 1.4216 1.0862 1.4019 1.0934 1.4096 1.0937 1.4082 1.0957 1.4096 1.0943 1.4103 1.4147 1.0949 1.4159 1.0954 1.4146 1.0954 1.0936 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 2 2 5 4 4 11 7 7 9 2 2 3 3 3 4 6 6 13 6 6 14 5 5 15 5 5 16 1 1 9 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 5 8 8 11 12 12 9 10 10 3 6 6 4 19 19 13 20 20 14 21 21 15 22 22 16 23 23 9 17 17 17 24 24 18 25 25 18 26 26 14 27 27 16 28 28 104.9865 105.7671 118.4534 106.5038 135.0428 120.0782 120.9467 118.9751 118.4415 121.5735 119.9849 112.1972 118.5993 129.2035 110.5454 120.8153 128.6392 118.6434 119.5293 121.8273 119.8125 119.5568 120.6307 120.3854 119.9796 119.635 120.3443 119.234 120.4217 118.7978 118.7634 122.4388 120.8181 119.974 119.208 120.3564 119.6442 119.9993 120.3847 119.6374 119.9779 118.3023 120.5651 121.1326 119.5541 120.177 120.2689 -DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D67 7 7 4 4 8 8 7 7 2 2 8 8 2 2 5 5 4 4 12 12 4 4 11 11 9 9 10 10 7 7 10 10 7 7 9 9 6 6 20 20 6 6 21 21 5 5 22 22 5 5 23 23 1 1 9 9 10 10 24 24 11 11 25 25 12 12 26 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 7 7 7 7 8 8 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 5 8 3 6 2 6 4 19 11 12 11 12 3 19 3 19 15 22 15 22 16 23 16 23 2 3 2 3 13 20 13 20 14 21 14 21 1 17 1 17 17 24 17 24 18 25 18 25 18 26 18 26 14 27 14 27 13 27 13 27 16 28 16 28 15 28 15 -179.9997 -0.0113 -0.0155 180.0046 0.0352 180.0124 -0.0425 -180.0178 -179.9941 0.0084 0.0216 -179.9759 0.0333 180.0062 180.0189 -0.0082 -179.9978 0.0032 -0.0003 -179.9992 -180.0022 -0.0017 0.0003 180.0008 -180.0086 0.0155 -0.0068 180.0172 180.0004 0.0006 -0.0014 -180.0011 -180.0009 -0.0007 0.0009 180.001 180.0007 0.0009 0.0004 180.0006 0.0001 -180.0 179.9999 -0.0002 0.0002 180.0003 179.9991 -0.0007 -0.0002 -180.0001 179.9993 -0.0006 180.0003 -0.0001 0.0001 -180.0003 -0.0006 -180.0002 -180.0004 0.0 -0.0001 -180.0002 179.9998 -0.0003 0.0001 -179.9998 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.61959999999988 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,8,5,6,13,4,7,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;;s2s3s6;s3s4;s6;s6;s5;s5;s1s9;s10;s11;s12;s13s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.404507 0.000000 5.550677 2.275895 0.000000 7.387186 1.406321 2.272154 0.000000 8.749234 2.427839 3.713453 1.450994 0.000000 3.990061 2.443976 2.545563 3.602577 4.850938 0.000000 5.156994 1.418921 1.329953 2.237209 3.599298 1.457069 0.000000 6.947732 2.255687 1.406362 1.383031 2.625196 3.636645 2.193370 0.000000 2.690801 3.731988 3.039041 4.703372 6.058477 1.405584 2.468526 4.381800 0.000000 4.501982 2.800735 3.768214 4.183487 5.153313 1.405988 2.485361 4.614755 2.439694 0.000000 9.841299 3.720600 4.482857 2.470555 1.406773 6.063894 4.705117 3.147507 7.165759 6.501957 0.000000 9.148104 2.790786 4.676633 2.481942 1.406808 5.158279 4.186883 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97434 1.00993 1.08742 0.92574 1.78874 1.79799 1.80230 0.22789 0.22722 0.22760 0.75158 0.86825 0.91510 0.63898 0.83554 0.96362 1.13240 0.85921 0.95531 0.90862 0.99971 1.20148 1.21962 0.18688 0.36592 0.45653 1.15980 0.83026 0.88882 0.76414 0.99762 1.05113 0.86382 0.07827 0.14566 0.29523 1.17441 0.81383 0.77615 0.32745 0.84231 0.85733 0.85253 -0.14181 -0.02700 0.22261 1.17429 0.81384 0.75545 0.44090 0.90419 0.93532 0.79649 -0.13780 -0.20610 0.21394 1.17430 0.81386 0.75632 0.44124 0.90254 0.93337 0.79903 -0.13378 -0.26822 0.21752 1.17446 0.81382 0.78795 0.32649 0.83835 0.83626 0.84702 -0.03368 0.13664 0.20978 1.17430 0.81413 0.75791 0.51299 0.83698 0.96245 0.82933 0.12187 0.18563 0.24225 1.17432 0.81396 0.74907 0.55320 0.90293 0.96158 0.77024 0.01657 0.20077 0.20686 1.17433 0.81401 0.75078 0.55209 0.95230 0.91674 0.76359 0.13347 0.08098 0.23317 1.17434 0.81399 0.75132 0.54691 0.92270 0.94344 0.76545 0.03700 0.17615 0.23817 1.17434 0.81399 0.75158 0.54403 0.95057 0.92097 0.75824 0.12511 0.10103 0.23349 1.17437 0.81394 0.75251 0.61874 0.84624 0.92135 0.83228 -0.04129 -0.03632 0.25546 1.17438 0.81411 0.75601 0.51261 0.91856 0.94940 0.75380 -0.07323 0.15717 0.23883 1.17438 0.81409 0.75474 0.51912 0.93755 0.93032 0.75439 0.09896 0.01702 0.23963 1.17438 0.81410 0.75474 0.52207 0.92177 0.94770 0.75262 -0.04934 0.15361 0.24019 1.17436 0.81407 0.75433 0.50934 0.95071 0.90534 0.77155 0.14661 -0.02060 0.22506 1.17439 0.81413 0.75672 0.51637 0.94282 0.92190 0.75374 0.12406 -0.00180 0.23894 0.51581 0.21556 0.50681 0.20197 0.51414 0.22453 0.51969 0.24653 0.51544 0.22423 0.51710 0.24549 0.51847 0.24749 0.51857 0.24722 0.51342 0.22730 0.51843 0.24513 -2.9568 2.1529 0.0001 3.6576 -100.9667 -100.3465 -116.4462 9.7228 -0.0025 -0.0033 4.9531 5.5733 -10.5264 9.7228 -0.0025 -0.0033 -231.9091 35.3950 -0.0213 -53.4454 38.2565 0.0229 -31.0576 1.2591 -0.0096 0.0379 -8654.2930 -1045.1177 -125.8615 252.8288 0.0649 153.9948 0.0656 0.1526 0.1013 -1518.4614 -1655.4839 -231.8147 -0.0780 0.0623 26.4253 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 0 245.61959999999988 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,8,5,6,13,4,7,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;;s2s3s6;s3s4;s6;s6;s5;s5;s1s9;s10;s11;s12;s13s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.541941 0.000000 5.562003 2.290312 0.000000 7.491672 1.420404 2.298887 0.000000 8.891878 2.473276 3.743142 1.458094 0.000000 4.110070 2.476452 2.523589 3.635760 4.919412 0.000000 5.255656 1.422912 1.335885 2.255550 3.636267 1.457117 0.000000 6.962160 2.255016 1.403310 1.393815 2.635343 3.620603 2.184642 0.000000 2.785640 3.766196 2.987184 4.722811 6.109052 1.423262 2.474725 4.336593 0.000000 4.630544 2.882831 3.784600 4.273356 5.298651 1.421602 2.512633 4.650614 2.463538 0.000000 9.948555 3.777641 4.512011 2.497102 1.424110 6.129630 4.747053 3.167828 7.200030 6.651149 0.000000 9.387026 2.866862 4.740013 2.507183 1.423238 5.284429 4.261311 3.866905 6.624822 5.280545 2.453044 0.000000 1.824815 4.906082 4.386781 6.004797 7.336403 2.429762 3.753354 5.722064 1.401864 2.805734 8.499737 7.696637 0.000000 4.105147 4.292312 4.969764 5.677675 6.700504 2.449604 3.794597 5.973283 2.833739 1.409627 8.059697 6.606922 2.425377 0.000000 11.279592 4.930930 5.902987 3.788687 2.457655 7.367099 6.039071 4.573488 8.510752 7.735138 1.408247 2.826041 9.772885 9.127866 0.000000 10.790240 4.276470 6.079526 3.796112 2.457571 6.683549 5.667383 5.082198 8.032579 6.598514 2.825398 1.409608 9.086314 7.879696 2.445784 0.000000 2.792103 5.150169 5.231918 6.434789 7.621480 2.841231 4.298065 6.442383 2.464819 2.455970 8.906831 7.722483 1.410344 1.414712 10.078108 9.052696 0.000000 11.668234 5.138523 6.576504 4.302219 2.844154 7.612172 6.431671 5.375416 8.883593 7.720264 2.450167 2.450587 10.041385 9.056527 1.415901 1.414627 10.150735 0.000000 7.626496 3.318726 2.170447 2.239035 3.109182 4.606733 3.211980 1.086212 5.150342 5.708851 3.150487 4.487271 6.551899 7.005146 4.522640 5.535559 7.384995 5.557852 0.000000 2.935058 4.092677 2.657898 4.759187 6.207996 2.180646 2.676541 4.060625 1.093406 3.450687 7.134081 6.936331 2.185736 3.927094 8.503858 8.340278 3.459991 9.044063 4.691456 0.000000 5.724254 2.527741 4.075009 3.939888 4.715036 2.179717 2.739454 4.634836 3.451445 1.093729 6.122826 4.457774 3.899439 2.180446 7.077306 5.703816 3.448723 6.907409 5.720931 4.349016 0.000000 9.831297 4.131193 4.275828 2.720399 2.188130 6.261954 4.815389 2.872521 7.164542 6.993249 1.095653 3.448988 8.524922 8.395822 2.170140 3.921030 9.096727 3.439780 2.494503 6.932597 6.617820 0.000000 8.783959 2.498588 4.679910 2.723579 2.178170 4.685712 3.912290 4.108711 6.086888 4.445283 3.442830 1.094322 7.028805 5.703892 3.920348 2.178698 6.901033 3.444012 4.923848 6.553263 3.526035 4.351874 0.000000 4.962714 4.941047 5.927152 6.359138 7.225558 3.443023 4.683066 6.823211 3.928600 2.174385 8.627053 6.924557 3.417722 1.094876 9.588581 8.096778 2.170683 9.361701 7.883235 5.021966 2.513903 9.071255 5.930295 0.000000 12.109854 5.902231 6.626902 4.665288 3.447568 8.292328 6.917016 5.244553 9.368344 8.746213 2.170044 3.921455 10.669377 10.147503 1.095416 3.439750 11.049592 2.180752 4.985238 9.271563 8.129331 2.491824 5.015758 10.643072 0.000000 11.289382 4.911724 6.904668 4.675930 3.447419 7.189607 6.333254 6.019544 8.585086 6.894737 3.920831 2.171209 9.529917 8.077057 3.439825 1.095434 9.339390 2.179390 6.554398 9.003474 5.906184 5.016465 2.505447 8.147392 4.347148 0.000000 2.919649 6.221428 6.303234 7.521920 8.687961 3.934727 5.391440 7.531297 3.450237 3.451134 9.987325 8.730949 2.180249 2.190204 11.141818 10.035649 1.093552 11.171287 8.463499 4.358251 4.359162 10.189337 7.867526 2.514457 12.123597 10.263631 0.000000 12.745511 6.207552 7.669695 5.397478 3.939418 8.675134 7.518020 6.454527 9.962662 8.721441 3.441916 3.443069 11.101824 10.031892 2.182534 2.182370 11.165527 1.095264 6.585866 10.137467 7.864192 4.342324 4.349737 10.276679 2.514158 2.514058 12.170129 0.000000 1.3295686 0.1387236 0.1256171 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 8778 NPrTT= 44958 LenC2= 7413 LenP2D= 24250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 192 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1166.34967794386 -1166.40326756047 -0.053589616618 -1166.55748661014 -0.154219049666 -1166.54095905115 0.016527558991 -1166.59299962360 -0.052040572455 -1166.59862090078 -0.005621277175 -1166.59906625405 -0.000445353272 -1166.59910499605 -0.000038741998 -1166.59911084083 -0.000005844779 -1166.59926326328 -0.000152422452 -1166.59926318695 0.000000076328 -1166.59926341232 -0.000000225367 -1166.59926360212 -0.000000189804 -1166.59926360990 -0.000000007776 -1166.59926361028 -0.000000000375 -1166.59926361033 -0.000000000053 -1166.59926361032 0.000000000008 -1166.59926361 17 1.162541038160e+03 -5.181514343225e+03 1.630098164247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16331218e+00 8.47004440e-01 5.64067674e-05 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039369661 -0.024253002 -0.000012262 0.002325137 -0.000140695 0.000001897 0.006199661 -0.007145965 -0.000051824 -0.009669790 0.006600349 -0.000044341 0.008826651 -0.007235224 -0.000001064 -0.011171207 -0.010660652 0.000002399 -0.000111694 0.003880299 0.000028270 0.010910850 0.003323781 0.000060326 0.001392589 -0.006945228 0.000000604 -0.008312726 0.008976019 0.000002800 -0.002810507 -0.005943412 0.000009988 0.006021349 0.007555755 0.000001920 -0.022480717 0.010453313 0.000009160 -0.001823949 0.009157134 -0.000000934 -0.006378167 -0.008870572 0.000003295 0.000141631 0.009582354 -0.000010896 0.006361080 0.006565767 0.000000478 -0.011077779 0.005539583 0.000000325 -0.003478581 -0.004781853 -0.000002914 -0.000934327 0.000783099 0.000000064 -0.000921756 0.000306187 0.000000646 0.000540625 -0.004243331 0.000004724 0.001640387 0.000865905 -0.000001426 0.000430578 0.002892269 0.000000908 -0.003182597 -0.002432626 0.000001859 -0.000436008 0.003987634 -0.000002986 0.002652310 0.000577046 -0.000000727 -0.004022703 0.001606064 -0.000000287 0.039369661 0.007316355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.60703077192 -1166.60703959655 -0.000008824630 -1166.60703773421 0.000001862337 -1166.60703995039 -0.000002216173 -1166.60704001910 -0.000000068716 -1166.60704002099 -0.000000001890 -1166.60704002167 -0.000000000680 -1166.60704002171 -0.000000000039 -1166.60704002173 -0.000000000016 -1166.60704002 9 1.161823976325e+03 -5.149344945247e+03 1.614439086626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 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10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97463 1.01030 1.08845 0.92970 1.78863 1.79640 1.80247 0.22839 0.22776 0.22789 0.74378 0.84293 0.91371 0.69275 0.84108 0.98134 1.13241 0.85921 0.95593 0.90951 0.99224 1.19922 1.22015 0.18780 0.36885 0.45677 1.15983 0.83023 0.89107 0.77143 0.99919 1.04344 0.86318 0.08538 0.14057 0.29562 1.17443 0.81386 0.77459 0.34602 0.84155 0.84319 0.85291 -0.14851 -0.01439 0.22581 1.17433 0.81387 0.75336 0.46564 0.89415 0.92946 0.79342 -0.13722 -0.21562 0.21674 1.17432 0.81388 0.75460 0.46414 0.89445 0.92821 0.79625 -0.12334 -0.26233 0.22164 1.17447 0.81384 0.78726 0.32926 0.83739 0.83466 0.84572 -0.04218 0.12879 0.21024 1.17431 0.81413 0.75803 0.51769 0.83810 0.95813 0.82331 0.11731 0.18547 0.24291 1.17435 0.81397 0.75085 0.56066 0.89433 0.96394 0.76412 -0.00203 0.20254 0.20983 1.17436 0.81403 0.75109 0.56169 0.94506 0.91224 0.75846 0.12862 0.08860 0.23540 1.17437 0.81402 0.75090 0.55940 0.91473 0.93666 0.76248 0.03532 0.17059 0.24212 1.17437 0.81402 0.75138 0.55750 0.94268 0.91494 0.75476 0.12077 0.10450 0.23817 1.17450 0.81395 0.74828 0.66073 0.82082 0.88971 0.82287 -0.04015 -0.05235 0.25358 1.17441 0.81413 0.75617 0.52185 0.90962 0.94382 0.75224 -0.06574 0.15402 0.24271 1.17441 0.81411 0.75463 0.53024 0.92988 0.92429 0.75101 0.08798 0.02469 0.24313 1.17441 0.81413 0.75473 0.53203 0.91354 0.94188 0.74928 -0.04260 0.14574 0.24358 1.17439 0.81410 0.75526 0.52553 0.94827 0.89713 0.76553 0.14848 -0.02468 0.22919 1.17443 0.81416 0.75653 0.53040 0.93764 0.91259 0.74878 0.12566 -0.00317 0.24268 0.51273 0.22489 0.50614 0.19842 0.51283 0.22833 0.51672 0.25399 0.51385 0.22952 0.51464 0.24991 0.51558 0.25354 0.51567 0.25366 0.51104 0.22897 0.51534 0.25096 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 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.058066 -0.282088 -0.079926 0.290556 0.311866 0.338179 0.080542 -0.429409 -0.332547 -0.369562 -0.360598 -0.373082 -0.091945 -0.203223 -0.234385 -0.226728 -0.233194 -0.239684 0.262382 0.295447 0.258837 0.229289 0.256631 0.235450 0.230887 0.230672 0.259988 0.233707 0.00000 -1.31290902e+00 9.09904111e-01 -3.87445824e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3371 2.3127 -0.0010 4.0602 -102.4771 -100.1224 -117.0900 11.1542 -0.0037 -0.0028 4.0860 6.4408 -10.5268 11.1542 -0.0037 -0.0028 -255.8979 37.6542 -0.0668 -55.0205 49.0971 -0.0257 -32.3029 2.1369 -0.0312 0.0111 -9024.4524 -1046.8654 -127.2253 342.7574 -0.1962 191.7254 0.0991 -0.0816 0.1373 -1573.9373 -1728.4447 -233.5841 -0.0308 -0.0423 38.8788 0 -1166.60704 5.786E-9 8.414E-5 3.0378676,4.7885427,-7.8264104,8.2928747,-0.0027235,-0.0020907 C01[X(C15H10Cl1N1O1)] -1.312909 0.9099041 -0.0003874 @ -0.000103145 0.000080966 0.000000149 0.000334302 -0.000270106 -0.000005469 0.000010402 -0.000029653 -0.000086710 -0.000131174 -0.000214879 -0.000042527 -0.000077528 0.000156323 -0.000007376 0.000119763 0.000046694 0.000004640 -0.000201843 0.000377910 0.000059202 -0.000085574 0.000002728 0.000074363 -0.000103417 -0.000039822 -0.000002650 -0.000010790 -0.000084547 -0.000001739 0.000071280 -0.000027989 0.000002198 0.000036625 -0.000022374 0.000001765 0.000143294 -0.000055995 0.000000953 0.000057728 0.000082895 -0.000001029 -0.000063712 0.000025903 -0.000000980 0.000013888 0.000026656 0.000000838 -0.000000996 -0.000008320 0.000000439 0.000011054 -0.000046870 -0.000000219 -0.000016412 -0.000013801 0.000004118 0.000023000 0.000006577 -0.000000456 0.000012076 0.000013429 0.000000150 0.000002862 -0.000005496 0.000000402 -0.000006830 0.000008773 -0.000000039 -0.000034217 -0.000000533 0.000000069 -0.000001549 0.000000128 -0.000000046 0.000001123 -0.000003269 -0.000000146 0.000007241 -0.000006613 -0.000000244 -0.000007453 0.000001287 0.000000343 245.61959999999988 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,8,5,6,13,4,7,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;;s2s3s6;s3s4;s6;s6;s5;s5;s1s9;s10;s11;s12;s13s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259757 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,8,5,6,13,4,7,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;;s2s3s6;s3s4;s6;s6;s5;s5;s1s9;s10;s11;s12;s13s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21987.inp" -scrdir="/scratch/" chk=000259757-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 000259757 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000084 0.012651 0.004565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.4748607193 208 484 208 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,8,5,6,13,4,7,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;;s2s3s6;s3s4;s6;s6;s5;s5;s1s9;s10;s11;s12;s13s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.541941 0.000000 5.562003 2.290312 0.000000 7.491672 1.420404 2.298887 0.000000 8.891878 2.473276 3.743143 1.458094 0.000000 4.110069 2.476452 2.523589 3.635760 4.919413 0.000000 5.255656 1.422911 1.335885 2.255550 3.636267 1.457117 0.000000 6.962160 2.255016 1.403309 1.393816 2.635343 3.620603 2.184642 0.000000 2.785639 3.766196 2.987185 4.722811 6.109052 1.423262 2.474726 4.336593 0.000000 4.630543 2.882831 3.784601 4.273356 5.298652 1.421603 2.512633 4.650614 2.463538 0.000000 9.948555 3.777641 4.512011 2.497103 1.424110 6.129631 4.747053 3.167828 7.200031 6.651150 0.000000 9.387026 2.866862 4.740012 2.507183 1.423238 5.284429 4.261310 3.866905 6.624822 5.280545 2.453044 0.000000 1.824815 4.906082 4.386781 6.004797 7.336404 2.429763 3.753355 5.722064 1.401864 2.805734 8.499738 7.696637 0.000000 4.105146 4.292313 4.969764 5.677675 6.700505 2.449604 3.794597 5.973283 2.833739 1.409627 8.059698 6.606922 2.425377 0.000000 11.279592 4.930930 5.902987 3.788687 2.457654 7.367099 6.039071 4.573488 8.510752 7.735139 1.408247 2.826041 9.772885 9.127866 0.000000 10.790240 4.276470 6.079526 3.796112 2.457570 6.683549 5.667382 5.082198 8.032579 6.598514 2.825398 1.409608 9.086314 7.879697 2.445783 0.000000 2.792102 5.150168 5.231918 6.434789 7.621480 2.841231 4.298065 6.442382 2.464819 2.455969 8.906831 7.722483 1.410344 1.414712 10.078107 9.052695 0.000000 11.668234 5.138524 6.576504 4.302219 2.844154 7.612172 6.431670 5.375416 8.883593 7.720265 2.450167 2.450587 10.041386 9.056527 1.415900 1.414627 10.150735 0.000000 7.626496 3.318727 2.170448 2.239036 3.109182 4.606734 3.211980 1.086212 5.150343 5.708852 3.150488 4.487271 6.551899 7.005147 4.522640 5.535559 7.384995 5.557852 0.000000 2.935058 4.092677 2.657898 4.759187 6.207996 2.180646 2.676542 4.060625 1.093406 3.450687 7.134082 6.936330 2.185736 3.927094 8.503858 8.340278 3.459990 9.044062 4.691456 0.000000 5.724253 2.527741 4.075009 3.939888 4.715036 2.179717 2.739454 4.634837 3.451445 1.093730 6.122827 4.457774 3.899439 2.180446 7.077306 5.703815 3.448723 6.907410 5.720932 4.349016 0.000000 9.831297 4.131193 4.275827 2.720399 2.188130 6.261954 4.815389 2.872520 7.164542 6.993250 1.095653 3.448988 8.524922 8.395822 2.170140 3.921031 9.096726 3.439781 2.494502 6.932597 6.617820 0.000000 8.783958 2.498588 4.679910 2.723579 2.178170 4.685713 3.912290 4.108711 6.086888 4.445283 3.442831 1.094322 7.028806 5.703892 3.920348 2.178698 6.901033 3.444012 4.923849 6.553263 3.526035 4.351874 0.000000 4.962714 4.941047 5.927153 6.359138 7.225559 3.443023 4.683066 6.823212 3.928600 2.174385 8.627053 6.924557 3.417723 1.094876 9.588581 8.096778 2.170684 9.361701 7.883235 5.021966 2.513903 9.071255 5.930295 0.000000 12.109854 5.902231 6.626902 4.665288 3.447568 8.292328 6.917016 5.244554 9.368345 8.746214 2.170044 3.921456 10.669378 10.147504 1.095417 3.439751 11.049592 2.180752 4.985238 9.271563 8.129331 2.491824 5.015758 10.643072 0.000000 11.289381 4.911724 6.904667 4.675930 3.447418 7.189606 6.333253 6.019544 8.585086 6.894737 3.920831 2.171208 9.529917 8.077057 3.439825 1.095434 9.339389 2.179391 6.554398 9.003473 5.906183 5.016465 2.505446 8.147391 4.347148 0.000000 2.919649 6.221428 6.303234 7.521920 8.687962 3.934727 5.391440 7.531298 3.450237 3.451134 9.987326 8.730949 2.180249 2.190204 11.141818 10.035649 1.093553 11.171287 8.463500 4.358252 4.359163 10.189337 7.867527 2.514457 12.123598 10.263631 0.000000 12.745511 6.207553 7.669696 5.397479 3.939418 8.675135 7.518020 6.454528 9.962663 8.721442 3.441916 3.443070 11.101825 10.031892 2.182534 2.182371 11.165527 1.095265 6.585867 10.137468 7.864192 4.342325 4.349737 10.276680 2.514158 2.514058 12.170130 0.000000 C15H10ClNO 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 0 245.61959999999988 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,8,5,6,13,4,7,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;;s2s3s6;s3s4;s6;s6;s5;s5;s1s9;s10;s11;s12;s13s14;s15s16;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3295686 0.1387236 0.1256171 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= 8778 NPrTT= 44958 LenC2= 7413 LenP2D= 24250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 192 193 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1166.37754463697 -1166.42014355178 -0.042598914806 -1166.56415445272 -0.144010900940 -1166.54518097956 0.018973473164 -1166.60099896682 -0.055817987260 -1166.60645516172 -0.005456194905 -1166.60692931915 -0.000474157429 -1166.60697189901 -0.000042579859 -1166.60697877024 -0.000006871234 -1166.60704797898 -0.000069208739 -1166.60704775690 0.000000222085 -1166.60704813333 -0.000000376433 -1166.60704824997 -0.000000116642 -1166.60704825875 -0.000000008777 -1166.60704825918 -0.000000000429 -1166.60704825923 -0.000000000051 -1166.60704825923 0.000000000005 -1166.60704826 17 1.161823800589e+03 -5.149344505809e+03 1.614438796241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810821. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 1.12D+03 2.84D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 1.39D+02 3.39D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 1.11D+00 1.65D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 8.68D-04 3.70D-03. 74 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 2.36D-07 5.24D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 2.23D-11 4.20D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 3.02D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.141 -0.393 186.864 -0.002 0.000 67.548 660.069 8.183 427.570 -0.012 0.000 99.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1588.100S 2018-02-20T17:33:08.000+01:00 -100.70514 -18.84697 -14.01766 -10.00251 -9.98304 -9.97537 -9.94714 -9.94388 -9.94152 -9.92976 -9.92826 -9.92779 -9.92558 -9.92339 -9.92095 -9.92023 -9.92002 -9.91979 -9.18415 -7.00996 -6.99619 -6.99580 -1.04517 -0.86243 -0.81853 -0.79640 -0.77387 -0.73923 -0.71005 -0.69016 -0.68151 -0.66644 -0.59951 -0.59334 -0.56303 -0.55611 -0.54024 -0.52062 -0.49597 -0.47853 -0.45194 -0.43830 -0.42978 -0.42871 -0.41637 -0.41125 -0.39551 -0.39436 -0.39125 -0.38724 -0.36207 -0.35535 -0.34396 -0.33878 -0.32876 -0.32532 -0.31344 -0.30526 -0.29364 -0.27617 -0.27106 -0.24972 -0.24507 -0.24091 -0.23037 -0.20076 -0.09953 -0.06476 -0.05396 -0.05031 -0.01857 -0.00281 0.01758 0.06061 0.07560 0.09391 0.09959 0.10117 0.10625 0.11061 0.12130 0.12960 0.13155 0.13900 0.14964 0.15695 0.16421 0.17252 0.18338 0.19347 0.20801 0.21043 0.21850 0.23124 0.24175 0.24484 0.25233 0.25938 0.26018 0.27113 0.28050 0.28065 0.29931 0.30147 0.30770 0.31484 0.31690 0.32414 0.33246 0.33818 0.35013 0.35319 0.35773 0.35867 0.36371 0.36944 0.37938 0.38133 0.38301 0.38813 0.39354 0.39827 0.40506 0.40559 0.41265 0.42567 0.42680 0.43491 0.44560 0.47011 0.47160 0.47317 0.48294 0.49406 0.51117 0.51603 0.54861 0.56083 0.57486 0.58742 0.60089 0.61415 0.62135 0.62308 0.63510 0.64517 0.65187 0.66200 0.68009 0.68885 0.69739 0.72362 0.75390 0.75857 0.77151 0.78184 0.83947 0.84687 0.88655 0.90296 0.90632 0.92727 0.94112 0.95036 0.96005 0.96500 0.98844 0.99995 1.03516 1.04176 1.06073 1.11152 1.12149 1.14329 1.15324 1.17648 1.21687 1.22619 1.26778 1.27384 1.32280 1.34039 1.43602 1.46311 1.48109 1.76847 5.87319 5.90591 5.90851 8.80964 22.24735 22.35020 22.45581 22.48034 22.52474 22.54132 22.57615 22.60167 22.61502 22.66222 22.67159 22.67703 22.69188 22.75884 22.76444 31.52579 41.51442 217.71189 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 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.058086 -0.282090 -0.079926 0.290566 0.311826 0.338158 0.080515 -0.429420 -0.332541 -0.369577 -0.360552 -0.373125 -0.091907 -0.203200 -0.234386 -0.226699 -0.233209 -0.239688 0.262400 0.295450 0.258848 0.229289 0.256648 0.235445 0.230894 0.230669 0.259987 0.233713 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 18 Cl O N C C C C C C C C C C C C C C C -0.058086 -0.282090 -0.079926 0.290566 0.311826 0.338158 0.080515 -0.167021 -0.037091 -0.110729 -0.131263 -0.116477 -0.091907 0.032246 -0.003492 0.003970 0.026777 -0.005975 0.00000 1.34536141e+00 8.61326585e-01 1.58759226e-04 3.75141273e+02 -3.93241974e-01 1.86864447e+02 -1.73497340e-03 -3.93736757e-04 6.75482422e+01 -2.5650 -0.0021 -0.0019 -0.0006 1.4083 4.9710 26.0204 33.4851 54.1899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8810 33.3849 54.1833 93.7629 115.7329 130.7927 183.8161 207.3697 235.4751 293.3386 313.2823 375.8670 396.6151 399.9005 408.2029 437.0987 491.7099 517.4652 539.6820 614.6475 650.6473 655.6290 675.8774 681.4015 695.1804 706.2906 742.7553 775.4108 796.1359 837.7315 852.5936 880.9097 909.4884 915.5944 920.4829 927.1895 980.9836 981.2980 984.7490 987.6180 1000.0433 1004.3320 1028.8442 1039.4849 1072.5438 1081.1886 1085.2877 1121.4519 1175.6424 1178.3698 1193.0928 1232.3201 1266.7536 1283.7561 1284.1982 1327.1355 1379.2160 1382.8224 1422.7611 1437.4545 1440.8901 1468.7470 1537.2163 1559.8082 1570.5154 1585.6083 1611.0708 1618.6557 3129.6478 3137.0824 3146.2574 3149.6015 3161.1177 3169.6464 3172.5073 3175.5824 3180.5569 3245.5034 6.8730 4.3720 6.6657 5.8575 5.3787 7.7412 5.2408 6.4406 5.3687 6.9704 5.2095 9.0989 7.2484 2.8089 6.6587 3.1298 3.5388 6.1269 5.4949 6.4676 7.1538 3.2067 6.7189 3.2612 1.9196 3.3942 8.4710 1.7826 1.4915 1.4544 1.2700 11.0169 1.3621 8.2260 1.4663 1.4407 1.3850 6.4158 1.3472 6.1882 1.3254 6.7215 4.6996 2.4018 1.9751 1.6480 1.6785 2.1439 1.0560 1.0879 1.1304 4.1673 3.2296 1.8406 1.4765 1.3924 7.8753 7.7587 3.0958 2.4044 2.3889 2.2862 8.0812 6.1389 6.7451 6.3029 6.6170 6.1178 1.0851 1.0880 1.0875 1.0934 1.0961 1.0927 1.1008 1.0934 1.0988 1.0985 0.0027 0.0029 0.0115 0.0303 0.0424 0.0780 0.1043 0.1632 0.1754 0.3534 0.3012 0.7574 0.6718 0.2647 0.6537 0.3523 0.5041 0.9666 0.9429 1.4396 1.7843 0.8121 1.8084 0.8921 0.5466 0.9976 2.7534 0.6315 0.5570 0.6014 0.5439 5.0370 0.6638 4.0630 0.7320 0.7297 0.7853 3.6400 0.7697 3.5563 0.7809 3.9946 2.9310 1.5290 1.3387 1.1350 1.1648 1.5886 0.8599 0.8900 0.9480 3.7286 3.0534 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