Gaussian 09 GINC-KIMIK2028 CBGUSER 000285755 EM64L-G09RevD.01 28-Mar-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 174.13449999999995 0 1 AuxInfo=1/0/N:10,14,9,13,12,8,7,5,11,4,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s1s6;s7;s8s12;s11;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17361.inp" -scrdir="/scratch/" chk=000285755.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 000285755 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 14 11 3 5 9 4 7 6 8 6 10 11 12 15 13 16 17 18 19 20 21 22 14 13 23 24 25 26 27 1.2229 1.4204 1.3965 1.4675 1.4387 1.4024 1.4438 1.4049 1.409 1.4736 1.4583 1.3882 1.0851 1.3888 1.0869 1.1055 1.1055 1.1047 1.0928 1.109 1.109 1.5038 1.4127 1.0885 1.0891 1.0974 1.0974 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 12 4 4 13 2 2 2 17 17 18 5 5 5 20 20 21 1 1 6 7 7 13 8 8 12 11 11 11 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 9 9 4 7 7 6 8 8 6 10 10 5 11 11 12 15 15 13 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 14 14 13 23 23 12 24 24 25 26 27 26 27 27 108.8408 125.0186 126.1406 107.3368 130.1797 122.4835 107.1148 118.2229 134.6622 109.2077 123.6334 127.1589 107.4999 129.8484 122.6517 117.4156 121.2075 121.3769 119.2097 120.418 120.3723 110.9319 110.9346 110.8883 108.5935 107.6849 107.678 115.4086 110.1977 110.2042 108.4808 108.4857 103.359 121.4793 119.8362 118.6845 121.0881 119.8561 119.0558 121.5802 119.674 118.7458 111.4679 111.4708 110.6677 108.0645 107.4927 107.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 3 3 9 9 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 10 10 2 2 2 6 6 6 4 4 5 5 3 3 15 15 4 4 16 16 1 1 1 6 6 6 7 7 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 4 7 4 7 6 10 6 10 17 18 19 17 18 19 6 8 6 8 12 15 12 15 5 11 5 11 13 16 13 16 4 11 4 11 20 21 22 20 21 22 1 14 1 14 13 23 13 23 12 24 12 24 25 26 27 25 26 27 8 24 8 24 -0.0012 179.9954 179.9852 -0.0182 -0.0002 179.9997 -179.9864 0.0135 119.3989 -119.8149 -0.2114 -60.617 60.1692 179.7726 0.0021 -179.9997 -179.9948 0.0034 -179.9986 0.0004 -0.0024 179.9965 -0.0022 179.9933 180.0 -0.0045 -0.0021 179.9977 179.9955 -0.0048 0.0015 -179.9944 -179.9984 0.0057 0.1631 123.4394 -123.1249 -179.8369 -56.5607 56.875 179.9804 -0.0182 -0.0247 179.9768 0.0003 -179.9993 -179.9987 0.0018 0.0 -179.9996 -179.9997 0.0006 -119.5477 119.6063 0.0269 60.4509 -60.3951 -179.9745 0.0009 -179.9994 -179.9995 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5766 LenP2D= 19903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.25D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00716 0.00798 0.00972 0.01116 0.01246 0.01318 0.01484 0.01568 0.01636 0.01705 0.01743 0.01834 0.02024 0.02066 0.02091 0.02135 0.02150 0.02171 0.07183 0.07199 0.07221 0.07448 0.07494 0.07581 0.14108 0.15337 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16045 0.16119 0.16223 0.20288 0.22049 0.22721 0.24621 0.24939 0.25000 0.25000 0.25028 0.27100 0.32043 0.32517 0.32706 0.33079 0.33082 0.33158 0.33200 0.33909 0.33974 0.34215 0.34286 0.34822 0.34926 0.35003 0.35305 0.35432 0.35804 0.36082 0.38345 0.40616 0.41326 0.42325 0.43790 0.44059 0.44983 0.46632 0.48531 0.52494 0.75007 RFO step: Lambda=-8.34582473D-07. 1 2 0.00088544 0.00000061 0.00000031 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.41576 2.67071 2.63639 2.77350 2.71913 2.66524 2.76444 2.68556 2.68289 2.83439 2.77808 2.66459 2.06958 2.66350 2.06462 2.08685 2.08677 2.07801 2.08416 2.08577 2.08586 2.88787 2.68739 2.06988 2.07037 2.08997 2.08996 2.08025 1.91045 2.18081 2.19192 1.88025 2.25794 2.14500 1.86374 2.05913 2.36032 1.90331 2.13171 2.24817 1.86703 2.27372 2.14243 2.05416 2.13222 2.09680 2.08577 2.11520 2.08221 1.94029 1.94008 1.90473 1.90024 1.88863 1.88845 1.96171 1.92557 1.92578 1.90818 1.90802 1.82990 2.12321 2.08295 2.07703 2.10582 2.08704 2.09032 2.11649 2.08443 2.08226 1.93631 1.93642 1.89868 1.87963 1.90619 1.90625 -0.00015 3.14146 -3.14151 0.00010 0.00018 -3.14138 3.14153 -0.00003 2.07816 -2.08514 -0.00366 -1.06316 1.05673 3.13821 0.00007 -3.14149 -3.14154 0.00008 3.14149 -0.00020 -0.00008 3.14142 0.00004 3.14152 3.14159 -0.00011 -0.00003 3.14156 -3.14159 0.00000 -0.00013 3.14156 3.14142 -0.00007 0.00288 2.13756 -2.13175 -3.13867 -1.00399 1.00988 3.14153 -0.00076 -0.00019 3.14071 0.00002 3.14159 -3.14147 0.00009 -0.00002 -3.14159 3.14158 0.00001 -2.09707 2.09749 0.00013 1.04520 -1.04342 -3.14078 0.00002 -3.14159 -3.14154 0.00003 -0.00016 0.00008 -0.00008 0.00001 0.00001 -0.00001 -0.00012 -0.00006 0.00006 -0.00010 -0.00009 0.00007 0.00002 0.00004 0.00008 0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00005 -0.00003 0.00008 0.00002 0.00000 0.00005 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00005 0.00009 -0.00004 0.00003 0.00011 -0.00014 -0.00001 0.00001 0.00000 0.00001 -0.00031 0.00030 -0.00002 -0.00003 0.00005 -0.00004 -0.00003 0.00008 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00006 0.00004 0.00004 -0.00003 -0.00004 -0.00009 0.00009 0.00011 -0.00020 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00013 0.00011 -0.00005 -0.00010 -0.00006 -0.00005 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 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00004 0.00005 -0.00001 -0.00002 0.00006 -0.00018 0.00006 0.00001 -0.00005 0.00028 0.00001 0.00006 -0.00001 0.00012 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00010 0.00015 0.00003 0.00002 0.00005 0.00005 0.00011 -0.00006 0.00008 -0.00002 0.00005 -0.00006 0.00001 -0.00002 0.00005 -0.00003 -0.00003 -0.00007 0.00010 0.00005 -0.00011 0.00006 -0.00001 -0.00008 0.00009 -0.00005 -0.00006 0.00011 0.00003 0.00003 0.00005 -0.00005 -0.00003 -0.00003 -0.00012 0.00012 0.00012 -0.00005 -0.00005 -0.00001 0.00019 0.00045 -0.00064 -0.00002 0.00005 -0.00004 0.00003 0.00001 -0.00004 -0.00010 -0.00011 0.00008 0.00000 0.00007 0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00008 0.00005 -0.00001 -0.00007 0.00006 -0.00008 0.00006 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 0.00007 -0.00015 -0.00001 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00024 -0.00023 0.00003 0.00009 -0.00010 0.00001 -0.00015 0.00002 -0.00024 -0.00049 0.00008 -0.00005 0.00008 -0.00002 0.00004 0.00004 0.00001 -0.00020 0.00016 0.00016 -0.00020 -0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00007 0.00013 -0.00015 0.00002 -0.00022 0.00036 -0.00013 0.00010 0.00021 -0.00031 0.00002 0.00027 -0.00030 -0.00004 -0.00062 0.00066 -0.00006 -0.00015 0.00021 -0.00006 -0.00013 0.00020 0.00012 0.00012 -0.00007 -0.00004 -0.00007 -0.00007 0.00079 0.00005 0.00006 -0.00010 -0.00011 -0.00081 -0.00015 -0.00016 0.00032 0.00018 -0.00009 -0.00008 -0.00013 0.00012 0.00001 0.00102 0.00093 -0.00044 -0.00036 -0.00060 -0.00059 0.00001 0.00002 0.00001 0.00003 -0.00007 -0.00002 -0.00007 -0.00002 0.00002 0.00014 0.00008 0.00002 0.00014 0.00009 0.00005 0.00003 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00010 -0.00006 -0.00006 -0.00003 -0.00001 0.00000 -0.00004 -0.00004 0.00010 0.00007 0.00005 0.00002 0.00002 0.00048 -0.00043 0.00008 0.00054 -0.00038 -0.00109 0.00082 -0.00105 0.00086 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00130 0.00047 0.00091 -0.00056 -0.00139 -0.00095 0.00000 0.00000 0.00000 -0.00001 -0.00028 0.00020 -0.00018 0.00002 0.00007 -0.00005 -0.00016 -0.00009 0.00003 -0.00029 -0.00021 0.00009 0.00001 0.00006 0.00010 0.00003 0.00003 -0.00001 -0.00015 0.00017 0.00018 -0.00010 0.00011 0.00002 -0.00001 0.00010 0.00009 0.00005 0.00007 -0.00007 0.00000 -0.00017 0.00029 -0.00013 0.00009 0.00026 -0.00034 -0.00001 0.00020 -0.00020 0.00002 -0.00073 0.00072 -0.00007 -0.00023 0.00030 -0.00011 -0.00020 0.00031 0.00015 0.00015 -0.00002 -0.00010 -0.00011 -0.00010 0.00066 0.00017 0.00018 -0.00015 -0.00016 -0.00082 0.00004 0.00029 -0.00033 0.00016 -0.00004 -0.00012 -0.00010 0.00013 -0.00002 0.00092 0.00082 -0.00036 -0.00037 -0.00053 -0.00052 0.00001 0.00003 0.00001 0.00002 -0.00008 -0.00002 -0.00007 -0.00002 0.00002 0.00011 0.00007 0.00001 0.00011 0.00006 0.00005 0.00003 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00010 -0.00006 -0.00006 -0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00011 0.00008 0.00005 0.00001 0.00000 0.00040 -0.00039 0.00007 0.00047 -0.00032 -0.00117 0.00088 -0.00113 0.00092 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00129 0.00060 0.00098 -0.00071 -0.00140 -0.00103 0.00001 0.00000 0.00000 0.00000 2.41548 2.67091 2.63622 2.77353 2.71921 2.66519 2.76427 2.68547 2.68292 2.83410 2.77787 2.66469 2.06959 2.66356 2.06472 2.08688 2.08680 2.07801 2.08402 2.08594 2.08603 2.88777 2.68751 2.06990 2.07036 2.09007 2.09005 2.08030 1.91052 2.18074 2.19193 1.88009 2.25823 2.14487 1.86382 2.05939 2.35998 1.90330 2.13191 2.24797 1.86705 2.27299 2.14315 2.05409 2.13199 2.09711 2.08566 2.11500 2.08253 1.94045 1.94023 1.90470 1.90015 1.88852 1.88835 1.96237 1.92574 1.92597 1.90804 1.90786 1.82908 2.12325 2.08324 2.07670 2.10598 2.08700 2.09020 2.11639 2.08456 2.08224 1.93723 1.93724 1.89832 1.87926 1.90566 1.90573 -0.00014 3.14148 -3.14150 0.00012 0.00010 -3.14140 3.14146 -0.00004 2.07818 -2.08503 -0.00359 -1.06314 1.05683 3.13827 0.00012 -3.14147 -3.14150 0.00010 3.14147 -0.00021 -0.00009 3.14142 -0.00006 3.14146 3.14153 -0.00014 -0.00004 3.14155 3.14155 -0.00004 -0.00002 -3.14155 3.14147 -0.00005 0.00288 2.13796 -2.13214 -3.13860 -1.00352 1.00956 3.14036 0.00012 -0.00131 -3.14156 0.00002 3.14159 -3.14149 0.00008 -0.00002 -3.14158 3.14158 0.00001 -2.09578 2.09810 0.00111 1.04449 -1.04482 3.14138 0.00003 -3.14159 -3.14154 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000060 0.003782 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.116237e-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 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 14 11 3 5 9 4 7 6 8 6 10 11 12 15 13 16 17 18 19 20 21 22 14 13 23 24 25 26 27 1.2784 1.4133 1.3951 1.4677 1.4389 1.4104 1.4629 1.4211 1.4197 1.4999 1.4701 1.41 1.0952 1.4095 1.0925 1.1043 1.1043 1.0996 1.1029 1.1037 1.1038 1.5282 1.4221 1.0953 1.0956 1.106 1.106 1.1008 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 12 4 4 13 2 2 2 17 17 18 5 5 5 20 20 21 1 1 6 7 7 13 8 8 12 11 11 11 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 9 9 4 7 7 6 8 8 6 10 10 5 11 11 12 15 15 13 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 14 14 13 23 23 12 24 24 25 26 27 26 27 27 109.4606 124.9514 125.5881 107.7306 129.3702 122.8993 106.7843 117.9793 135.2364 109.0516 122.1379 128.8105 106.973 130.2748 122.7522 117.6946 122.1673 120.138 119.506 121.1919 119.3021 111.1706 111.1584 109.1328 108.876 108.2103 108.2003 112.3975 110.327 110.3392 109.3307 109.3216 104.8456 121.6511 119.3442 119.0048 120.6548 119.5787 119.7665 121.2659 119.4291 119.305 110.9421 110.9488 108.7863 107.6947 109.2165 109.2202 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 5 9 9 3 3 9 9 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 10 10 2 2 2 6 6 6 4 4 5 5 3 3 15 15 4 4 16 16 1 1 1 6 6 6 7 7 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 4 7 4 7 6 10 6 10 17 18 19 17 18 19 6 8 6 8 12 15 12 15 5 11 5 11 13 16 13 16 4 11 4 11 20 21 22 20 21 22 1 14 1 14 13 23 13 23 12 24 12 24 25 26 27 25 26 27 8 24 8 -0.0088 179.9923 -179.9951 0.0059 0.0103 -179.9878 179.9965 -0.0015 119.0698 -119.4698 -0.21 -60.9143 60.5461 179.8059 0.004 -179.9943 -179.997 0.0047 179.9944 -0.0112 -0.0044 179.99 0.0021 179.9957 179.9999 -0.0065 -0.002 179.9979 180.0004 0.0002 -0.0075 -180.0017 179.9903 -0.0038 0.1649 122.4731 -122.1406 -179.8327 -57.5245 57.8618 179.9965 -0.0435 -0.0108 -180.0509 0.0013 179.9996 -179.9931 0.0051 -0.0009 -179.9997 179.9992 0.0004 -120.1533 120.1774 0.0077 59.8858 -59.7835 180.0468 0.0012 -179.9999 -179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:10,14,9,13,12,8,7,5,11,4,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s1s6;s7;s8s12;s11;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.219227 0.000000 4.632323 1.420376 0.000000 3.709552 2.303322 1.438725 0.000000 2.860650 1.396543 2.291065 2.300678 0.000000 2.341919 2.286987 2.318828 1.443764 1.408989 0.000000 5.999673 2.560174 1.402390 2.490746 3.665305 3.662715 0.000000 4.575955 3.620739 2.440348 1.404876 3.693319 2.628619 2.856786 0.000000 5.387980 1.467536 2.561918 3.724851 2.553709 3.709124 3.169997 4.963904 0.000000 2.800943 2.530088 3.707732 3.738934 1.473560 2.581633 5.031618 5.104758 3.078503 0.000000 1.222934 3.679044 3.751218 2.628508 2.515726 1.458258 5.046725 3.367830 5.032034 3.086297 0.000000 6.523823 3.757674 2.384612 2.814291 4.627151 4.225460 1.388152 2.445276 4.542241 6.076197 5.421192 0.000000 5.922420 4.163249 2.763550 2.409707 4.634505 3.822022 2.438831 1.388788 5.274097 6.102846 4.729753 1.412705 0.000000 2.363673 4.820129 4.497967 3.112318 3.863033 2.548160 5.584032 3.199369 6.256438 4.586319 1.503808 5.586762 4.563615 0.000000 6.779635 2.885329 2.172833 3.475625 4.196563 4.488522 1.085135 3.941917 2.960446 5.411172 5.923830 2.161730 3.429274 6.587845 0.000000 4.436324 4.471594 3.436332 2.168274 4.259796 2.971412 3.943590 1.086947 5.882191 5.552339 3.222915 3.428953 2.153296 2.578589 5.028722 0.000000 5.562887 2.129550 3.281428 4.326578 2.900107 4.138582 3.917151 5.592246 1.105497 3.092324 5.348890 5.261644 5.960470 6.639669 3.680666 6.462722 0.000000 5.559173 2.129573 3.283758 4.327555 2.897412 4.137266 3.921503 5.594122 1.105483 3.086824 5.346656 5.266022 5.963785 6.638493 3.685982 6.463977 1.795427 0.000000 6.306261 2.128428 2.679710 4.058798 3.445998 4.396114 2.754132 5.100639 1.104739 4.157349 5.806532 4.129499 5.112790 6.894693 2.201795 6.115607 1.784539 1.784450 0.000000 3.874870 2.721652 4.093553 4.459487 2.178897 3.500870 5.273983 5.861330 2.699777 1.092838 4.164923 6.468376 6.710424 5.658586 5.438120 6.430233 2.531583 2.526723 3.800207 0.000000 2.533625 3.268930 4.320593 4.159339 2.128326 2.896011 5.660394 5.445212 3.866950 1.109024 3.048222 6.621846 6.528608 4.500876 6.098374 5.765983 3.637521 4.038387 4.923144 1.786783 0.000000 2.538672 3.267263 4.319766 4.160136 2.128367 2.897941 5.659123 5.446378 3.863682 1.108970 3.052273 6.621246 6.529023 4.505058 6.096358 5.767973 4.041661 3.628159 4.918457 1.786794 1.740138 0.000000 7.611857 4.685489 3.380260 3.902329 5.659196 5.312813 2.148579 3.417395 5.270834 7.087961 6.502984 1.088546 2.162027 6.604943 2.495111 4.308402 5.977293 5.982374 4.671614 7.406861 7.651318 7.650452 0.000000 6.701553 5.251592 3.852383 3.398632 5.671914 4.751901 3.411060 2.147701 6.351410 7.130267 5.483160 2.159144 1.089142 5.051799 4.312141 2.477578 7.031307 7.034815 6.139933 7.775980 7.512728 7.513397 2.465167 0.000000 3.091332 4.988857 4.487673 3.097390 4.200055 2.859870 5.437319 2.923652 6.432123 5.064495 2.161847 5.295943 4.198814 1.097375 6.466384 2.215181 6.977778 6.744812 6.974644 6.098094 5.190507 4.887497 6.264665 4.591499 0.000000 3.091672 4.988260 4.487040 3.096895 4.199613 2.859525 5.436611 2.923262 6.431560 5.064168 2.161878 5.295290 4.198314 1.097369 6.465621 2.215139 6.744342 6.976223 6.975043 6.096874 4.884013 5.194407 6.263996 4.591104 1.776311 0.000000 2.500663 5.756574 5.555273 4.194743 4.665737 3.470906 6.675723 4.275698 7.154688 5.133055 2.153809 6.680598 5.621567 1.099930 7.668598 3.562043 7.474862 7.473164 7.864923 6.225725 4.905194 4.910149 7.689860 6.034995 1.771922 1.771943 0.000000 0.9713162 0.6622299 0.3966961 -9.93939 -9.90689 -9.90673 -9.89969 -9.89771 -9.89573 -9.89504 -9.89312 -9.87937 -0.95209 -0.91395 -0.77829 -0.74369 -0.69793 -0.68531 -0.66770 -0.63895 -0.62431 -0.55622 -0.54890 -0.51958 -0.49164 -0.45362 -0.44127 -0.43089 -0.41604 -0.41013 -0.39192 -0.39174 -0.38539 -0.37023 -0.36948 -0.36090 -0.35374 -0.34639 -0.33673 -0.32935 -0.31193 -0.30742 -0.29558 -0.28925 -0.24927 -0.20223 -0.18498 -0.18156 -0.05983 -0.03300 -0.01310 0.05413 0.06576 0.07562 0.09478 0.10313 0.10548 0.11911 0.12069 0.12803 0.14201 0.14333 0.15019 0.15657 0.17019 0.17445 0.18168 0.18204 0.20493 0.20512 0.21210 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85926 0.96792 0.85153 1.11732 1.31860 0.97633 0.23335 0.40386 0.36424 1.15917 0.83104 0.82244 0.72678 0.97704 0.96549 1.14146 0.12064 0.07430 0.41842 1.17432 0.81386 0.75869 0.32030 0.91952 0.83992 0.83642 -0.07895 -0.03073 0.21371 1.17428 0.81375 0.74949 0.44962 0.91303 0.92183 0.80115 -0.10361 -0.11243 0.22278 1.17441 0.81389 0.76566 0.31591 0.83919 0.93143 0.78292 -0.06012 -0.04577 0.18610 1.17420 0.81386 0.73766 0.47438 0.90506 0.89206 0.86764 -0.12809 -0.01587 0.25851 1.17429 0.81409 0.74732 0.51292 0.91283 0.94408 0.79597 0.06887 0.14254 0.25794 1.17432 0.81397 0.74965 0.54821 0.93412 0.93642 0.77122 0.03112 0.14645 0.25038 1.17421 0.81439 0.73193 0.72147 0.95694 0.78037 0.96172 0.22273 0.09251 0.20944 1.17412 0.81431 0.72303 0.71214 0.90303 0.91915 0.94087 0.16242 0.19641 0.25663 1.17452 0.81374 0.78988 0.29042 0.88541 0.93285 0.69340 0.07347 0.05432 0.16546 1.17437 0.81413 0.75250 0.52574 0.94078 0.91155 0.77261 0.13249 -0.04364 0.25020 1.17436 0.81409 0.75070 0.52911 0.92554 0.93030 0.77117 0.03887 0.10379 0.25199 1.17418 0.81419 0.72821 0.71754 0.94800 0.88453 0.92031 0.26579 0.16257 0.21064 0.52057 0.25002 0.52140 0.23287 0.50963 0.24388 0.50963 0.24390 0.51016 0.24859 0.51674 0.25841 0.49929 0.23248 0.49936 0.23272 0.51923 0.25364 0.51946 0.25496 0.50975 0.25122 0.50975 0.25120 0.50747 0.23752 2.8955 2.7655 -0.0007 4.0040 -91.2228 -64.5586 -85.6651 -0.3109 0.0041 0.0016 -10.7406 15.9235 -5.1829 -0.3109 0.0041 0.0016 78.8840 13.3665 -0.0650 2.7129 10.3567 -0.0403 -10.1824 0.6514 -0.0101 -0.0075 -2180.1809 -1387.6363 -109.5789 -48.5318 0.1776 12.2788 0.0176 0.0508 0.0102 -546.9206 -383.1380 -275.5899 0.0545 0.0192 2.4668 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 0 174.13449999999995 AuxInfo=1/0/N:10,14,9,13,12,8,7,5,11,4,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s1s6;s7;s8s12;s11;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.270325 0.000000 4.698350 1.413279 0.000000 3.792904 2.303566 1.438904 0.000000 2.910913 1.395118 2.292920 2.316936 0.000000 2.401608 2.292386 2.329408 1.462878 1.419723 0.000000 6.079568 2.552510 1.410383 2.502844 3.670902 3.685677 0.000000 4.686705 3.632849 2.451283 1.421135 3.727485 2.666798 2.872577 0.000000 5.426603 1.467675 2.554997 3.724434 2.546295 3.713127 3.150742 4.972181 0.000000 2.874771 2.534227 3.724193 3.789527 1.499892 2.633347 5.042198 5.178110 3.048078 0.000000 1.278364 3.695906 3.774634 2.661144 2.536749 1.470096 5.085222 3.424393 5.046085 3.155832 0.000000 6.640158 3.775600 2.413697 2.847560 4.663509 4.276036 1.410042 2.467710 4.547047 6.127807 5.489305 0.000000 6.050858 4.186251 2.790729 2.445251 4.680797 3.878240 2.460773 1.409462 5.287572 6.178984 4.805331 1.422108 0.000000 2.425760 4.860983 4.546296 3.164460 3.908846 2.583645 5.651045 3.272101 6.296032 4.680143 1.528193 5.678283 4.657969 0.000000 6.865947 2.894663 2.198469 3.501392 4.213052 4.523909 1.095172 3.967693 2.951006 5.419123 5.973068 2.176763 3.452573 6.665852 0.000000 4.572351 4.499173 3.456866 2.195803 4.314825 3.027150 3.964736 1.092549 5.905861 5.657523 3.302815 3.449084 2.165076 2.670197 5.059727 0.000000 5.598643 2.131724 3.274623 4.328548 2.895772 4.144779 3.895814 5.603044 1.104312 3.057716 5.365046 5.264270 5.974460 6.680735 3.664959 6.490880 0.000000 5.595315 2.131542 3.276674 4.329454 2.893301 4.143577 3.899700 5.604793 1.104272 3.052765 5.363027 5.268227 5.977496 6.679867 3.669727 6.492108 1.796654 0.000000 6.330296 2.102670 2.640439 4.023823 3.419551 4.374754 2.697206 5.068390 1.099638 4.120022 5.797387 4.092701 5.082478 6.907911 2.157164 6.095802 1.785409 1.785264 0.000000 3.968457 2.667178 4.043827 4.457917 2.174089 3.523561 5.203118 5.878298 2.597105 1.102892 4.230090 6.439263 6.716236 5.744775 5.357303 6.487382 2.432383 2.428410 3.693065 0.000000 2.626849 3.266918 4.339606 4.222243 2.148973 2.958995 5.674744 5.537854 3.824139 1.103742 3.142281 6.683381 6.621652 4.621444 6.105068 5.897581 3.583215 3.992495 4.873887 1.800145 0.000000 2.632180 3.265254 4.338908 4.223253 2.149163 2.961138 5.673555 5.539232 3.820885 1.103789 3.146509 6.682897 6.622235 4.626083 6.103100 5.899802 3.995168 3.574270 4.869346 1.800083 1.749539 0.000000 7.735463 4.702041 3.411517 3.942754 5.695625 5.369128 2.170881 3.452915 5.269065 7.134268 6.580088 1.095333 2.183762 6.710411 2.500594 4.341148 5.971286 5.975881 4.630241 7.364839 7.707830 7.707056 0.000000 6.835276 5.280717 3.886237 3.436713 5.723325 4.810963 3.445246 2.168955 6.372179 7.214682 5.562321 2.178970 1.095590 5.147462 4.346288 2.482485 7.052159 7.055374 6.118587 7.791042 7.616783 7.617633 2.502154 0.000000 3.157099 5.021255 4.527434 3.138030 4.238763 2.887475 5.496876 2.984039 6.464249 5.151823 2.183280 5.378059 4.282671 1.105963 6.536818 2.291573 7.011650 6.778665 6.978647 6.170166 5.302703 5.003685 6.362675 4.677708 0.000000 3.157302 5.020240 4.526407 3.137250 4.237908 2.886867 5.495789 2.983569 6.463111 5.151015 2.183361 5.377147 4.282060 1.105958 6.535603 2.291717 6.777386 7.009828 6.978385 6.168374 4.999268 5.306622 6.361748 4.677320 1.786012 0.000000 2.510206 5.776980 5.591929 4.240208 4.685887 3.486520 6.736849 4.357128 7.170840 5.196021 2.151904 6.776919 5.728382 1.100820 7.737760 3.672174 7.490642 7.489342 7.859775 6.294733 4.997310 5.002787 7.803461 6.152368 1.798997 1.799034 0.000000 0.9594848 0.6455855 0.3887564 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5759 LenP2D= 19827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.73D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.980404935207 -593.968627544707 0.011777390500 -594.181227817534 -0.212600272828 -594.203647686693 -0.022419869159 -594.270953287988 -0.067305601295 -594.273239497868 -0.002286209881 -594.273989389148 -0.000749891279 -594.274047868652 -0.000058479505 -594.274050939456 -0.000003070804 -594.274154876950 -0.000103937494 -594.274155012501 -0.000000135551 -594.274155170987 -0.000000158485 -594.274155281246 -0.000000110259 -594.274155295954 -0.000000014707 -594.274155297886 -0.000000001932 -594.274155297922 -0.000000000036 -594.274155297920 0.000000000002 -594.274155297940 -0.000000000020 -594.274155298 18 5.918451793738e+02 -3.100833686169e+03 1.055807664366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13917260e+00 1.08802359e+00 -2.75080108e-04 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.073234201 0.028578870 0.000029053 0.005964165 -0.003985097 0.000050040 -0.010664706 0.002288873 -0.000005721 0.002259383 0.009379586 -0.000007580 0.010479816 0.000812674 -0.000023159 0.003334800 0.000361743 0.000004270 -0.007859262 0.013136568 0.000003106 -0.008323190 -0.007129957 0.000002518 -0.001039931 0.002876258 -0.000023369 -0.019198865 0.003049837 -0.000024950 0.053922292 -0.021102835 -0.000014287 0.011361847 -0.008840226 0.000002562 0.011764585 -0.006009121 -0.000000446 -0.001626691 -0.015922432 -0.000012276 0.004939118 0.005209656 -0.000005492 0.000278355 -0.003770932 0.000000538 -0.000071851 -0.000058875 0.000387882 -0.000068567 -0.000091072 -0.000395443 -0.002772069 -0.003550465 -0.000003514 0.004945784 0.006093480 -0.000007097 0.001533736 0.001013797 0.001765318 0.001483895 0.001003665 -0.001723895 0.004789491 0.000404375 -0.000001231 0.002133509 -0.003993462 0.000000090 0.004276795 -0.001179735 0.003799195 0.004279027 -0.001180618 -0.003797343 -0.002887268 0.002605446 0.000001234 0.073234201 0.011959557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.281777171057 -594.281793001386 -0.000015830329 -594.281787548587 0.000005452799 -594.281793884626 -0.000006336040 -594.281794111803 -0.000000227176 -594.281794124256 -0.000000012453 -594.281794126305 -0.000000002049 -594.281794126374 -0.000000000069 -594.281794126402 -0.000000000029 -594.281794126396 0.000000000006 -594.281794126 10 5.912781977817e+02 -3.084493196744e+03 1.047955321446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -18.726630 -14.063253 -9.971668 -9.956101 -9.952599 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6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85918 0.97158 0.87585 1.08370 1.30859 0.97567 0.25539 0.42038 0.37873 1.15917 0.83103 0.82342 0.72242 0.97984 0.96792 1.13888 0.12100 0.07526 0.41741 1.17432 0.81387 0.75880 0.32310 0.91589 0.84379 0.83572 -0.08804 -0.03193 0.21360 1.17431 0.81378 0.74760 0.47397 0.90409 0.91599 0.79997 -0.11035 -0.10950 0.22444 1.17444 0.81391 0.76507 0.34285 0.83290 0.92631 0.77639 -0.05389 -0.04648 0.18474 1.17424 0.81390 0.73626 0.49392 0.89438 0.88514 0.86412 -0.14734 -0.03118 0.26080 1.17432 0.81412 0.74608 0.52991 0.90621 0.93504 0.79254 0.06397 0.14168 0.26214 1.17436 0.81401 0.74893 0.56645 0.92234 0.93016 0.76657 0.03164 0.14618 0.25456 1.17421 0.81437 0.73257 0.72181 0.95916 0.77971 0.96252 0.22199 0.09041 0.20910 1.17415 0.81431 0.72383 0.71548 0.89964 0.90498 0.94472 0.16346 0.18786 0.25873 1.17462 0.81378 0.78629 0.35456 0.86630 0.91725 0.67675 0.06372 0.06121 0.18101 1.17440 0.81416 0.75246 0.53877 0.93504 0.90326 0.76687 0.12834 -0.03492 0.25353 1.17439 0.81412 0.75091 0.53866 0.91612 0.92546 0.76680 0.03745 0.09964 0.25558 1.17421 0.81423 0.72702 0.72281 0.94662 0.87038 0.91579 0.25670 0.16114 0.20933 0.51620 0.25997 0.51864 0.24049 0.50986 0.24212 0.50987 0.24211 0.51267 0.24574 0.51392 0.26666 0.50165 0.22915 0.50168 0.22944 0.51597 0.25981 0.51617 0.26069 0.50630 0.25886 0.50630 0.25882 0.50637 0.23969 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.261612 -0.236351 0.240883 0.165701 0.283771 0.055762 -0.366004 -0.355188 -0.665865 -0.787172 0.104516 -0.231906 -0.279148 -0.798236 0.223833 0.240870 0.248024 0.248023 0.241586 0.219425 0.269202 0.268883 0.224218 0.223135 0.234837 0.234877 0.253938 0.00000 1.29470150e+00 1.11581868e+00 -6.25461214e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2908 2.8361 -0.0016 4.3443 -92.4084 -64.2608 -86.0584 -0.7239 0.0045 0.0008 -11.4992 16.6484 -5.1492 -0.7239 0.0045 0.0008 88.1651 13.9849 -0.0869 3.3509 11.2416 -0.0553 -9.6805 1.6113 -0.0188 -0.0120 -2247.9437 -1407.0203 -110.5165 -53.5545 0.1997 8.2148 0.0101 0.0623 0.0224 -557.9585 -394.1372 -278.7851 0.0619 0.0153 1.5658 0 -594.2817941 2.822E-9 7.299E-5 -8.5493781,12.3776762,-3.828298,-0.5381961,0.0033576,0.0006079 C01 [X(C12H13N1O1)] 1.2947015 1.1158187 -0.0006255 @ 0.000148988 -0.000051362 0.000031005 -0.000163130 -0.000035438 -0.000000982 0.000093527 0.000048438 0.000000265 -0.000006111 -0.000043594 0.000005078 0.000080462 0.000160080 0.000003130 -0.000104332 -0.000002474 0.000019666 0.000017825 0.000001538 -0.000000610 -0.000070448 0.000020454 0.000000071 -0.000007949 -0.000034422 -0.000000550 0.000322372 -0.000004557 -0.000002163 -0.000181155 -0.000045591 -0.000086784 -0.000010086 0.000005243 0.000000076 0.000027049 -0.000062709 -0.000000097 0.000162165 0.000282200 0.000027006 -0.000027485 0.000033914 0.000000083 -0.000082364 -0.000044370 0.000000792 0.000003066 0.000021267 0.000001491 0.000003316 0.000020520 -0.000000938 -0.000007509 0.000008092 -0.000001119 -0.000054539 -0.000021432 0.000000938 -0.000088550 -0.000013493 0.000002091 -0.000090076 -0.000010952 0.000000291 0.000016022 -0.000002355 -0.000000066 0.000007858 0.000003794 -0.000000190 0.000019850 -0.000112742 0.000009913 0.000017409 -0.000101663 -0.000009154 -0.000026174 -0.000018387 0.000000759 174.13449999999995 AuxInfo=1/0/N:10,14,9,13,12,8,7,5,11,4,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s1s6;s7;s8s12;s11;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000285755 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:10,14,9,13,12,8,7,5,11,4,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s1s6;s7;s8s12;s11;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17814.inp" -scrdir="/scratch/" chk=000285755-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 000285755 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000283 0.000080 0.008327 0.002358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324399e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.9778671563 166 388 166 50 50 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 27 27 27 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 0 174.13449999999995 AuxInfo=1/0/N:10,14,9,13,12,8,7,5,11,4,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s1s6;s7;s8s12;s11;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.270325 0.000000 4.698350 1.413280 0.000000 3.792903 2.303566 1.438904 0.000000 2.910913 1.395118 2.292920 2.316935 0.000000 2.401607 2.292386 2.329408 1.462877 1.419722 0.000000 6.079568 2.552510 1.410383 2.502844 3.670902 3.685677 0.000000 4.686705 3.632849 2.451283 1.421135 3.727485 2.666798 2.872576 0.000000 5.426603 1.467676 2.554998 3.724434 2.546295 3.713127 3.150743 4.972182 0.000000 2.874772 2.534227 3.724194 3.789527 1.499893 2.633348 5.042199 5.178110 3.048078 0.000000 1.278363 3.695906 3.774634 2.661144 2.536749 1.470096 5.085222 3.424393 5.046086 3.155832 0.000000 6.640158 3.775601 2.413697 2.847561 4.663509 4.276036 1.410042 2.467710 4.547048 6.127808 5.489306 0.000000 6.050858 4.186252 2.790729 2.445252 4.680797 3.878239 2.460773 1.409462 5.287572 6.178985 4.805332 1.422108 0.000000 2.425760 4.860983 4.546296 3.164460 3.908845 2.583645 5.651045 3.272101 6.296032 4.680144 1.528193 5.678283 4.657970 0.000000 6.865946 2.894663 2.198469 3.501392 4.213052 4.523909 1.095172 3.967692 2.951007 5.419124 5.973068 2.176763 3.452573 6.665852 0.000000 4.572351 4.499173 3.456866 2.195804 4.314825 3.027150 3.964736 1.092550 5.905862 5.657524 3.302815 3.449085 2.165076 2.670197 5.059727 0.000000 5.598643 2.131723 3.274624 4.328548 2.895772 4.144779 3.895814 5.603043 1.104312 3.057716 5.365046 5.264270 5.974460 6.680734 3.664959 6.490880 0.000000 5.595315 2.131542 3.276674 4.329454 2.893302 4.143578 3.899701 5.604793 1.104272 3.052765 5.363028 5.268227 5.977497 6.679868 3.669727 6.492108 1.796654 0.000000 6.330296 2.102670 2.640440 4.023823 3.419551 4.374754 2.697207 5.068390 1.099638 4.120023 5.797387 4.092701 5.082478 6.907911 2.157164 6.095803 1.785409 1.785264 0.000000 3.968456 2.667178 4.043827 4.457916 2.174089 3.523561 5.203118 5.878298 2.597105 1.102891 4.230089 6.439264 6.716236 5.744775 5.357303 6.487382 2.432383 2.428410 3.693065 0.000000 2.626849 3.266919 4.339607 4.222243 2.148974 2.958996 5.674745 5.537855 3.824139 1.103741 3.142281 6.683382 6.621653 4.621445 6.105069 5.897581 3.583215 3.992496 4.873887 1.800145 0.000000 2.632180 3.265254 4.338908 4.223253 2.149163 2.961138 5.673555 5.539233 3.820885 1.103789 3.146510 6.682897 6.622236 4.626084 6.103100 5.899802 3.995167 3.574270 4.869346 1.800082 1.749539 0.000000 7.735463 4.702042 3.411517 3.942755 5.695625 5.369128 2.170882 3.452915 5.269066 7.134269 6.580088 1.095333 2.183762 6.710411 2.500594 4.341148 5.971286 5.975881 4.630242 7.364840 7.707831 7.707057 0.000000 6.835276 5.280717 3.886237 3.436714 5.723325 4.810963 3.445246 2.168955 6.372180 7.214683 5.562321 2.178970 1.095590 5.147461 4.346288 2.482485 7.052159 7.055375 6.118587 7.791042 7.616783 7.617633 2.502154 0.000000 3.157099 5.021255 4.527434 3.138030 4.238762 2.887474 5.496875 2.984039 6.464249 5.151824 2.183280 5.378059 4.282670 1.105963 6.536817 2.291573 7.011650 6.778665 6.978647 6.170166 5.302704 5.003685 6.362675 4.677708 0.000000 3.157302 5.020240 4.526407 3.137250 4.237908 2.886867 5.495789 2.983569 6.463111 5.151015 2.183361 5.377148 4.282060 1.105958 6.535603 2.291717 6.777386 7.009828 6.978385 6.168373 4.999269 5.306622 6.361749 4.677320 1.786011 0.000000 2.510206 5.776980 5.591929 4.240208 4.685887 3.486520 6.736849 4.357128 7.170840 5.196022 2.151904 6.776919 5.728382 1.100820 7.737759 3.672173 7.490642 7.489342 7.859775 6.294733 4.997310 5.002787 7.803461 6.152367 1.798997 1.799034 0.000000 C12H13NO 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 0 174.13449999999995 AuxInfo=1/0/N:10,14,9,13,12,8,7,5,11,4,3,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s1s6;s7;s8s12;s11;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9594847 0.6455855 0.3887564 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= 6105 NPrTT= 31209 LenC2= 5759 LenP2D= 19827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.73D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -593.997928472442 -593.577643822102 0.420284650340 -594.045874703434 -0.468230881332 -594.265523595542 -0.219648892108 -594.271120400644 -0.005596805102 -594.280919290853 -0.009798890209 -594.281642869105 -0.000723578253 -594.281723839757 -0.000080970652 -594.281748611752 -0.000024771995 -594.281749822142 -0.000001210390 -594.281783571479 -0.000033749337 -594.281783744634 -0.000000173155 -594.281783845243 -0.000000100610 -594.281783959010 -0.000000113766 -594.281783971537 -0.000000012527 -594.281783973013 -0.000000001476 -594.281783973114 -0.000000000101 -594.281783973127 -0.000000000013 -594.281783973130 -0.000000000003 -594.281783973 19 5.912782855882e+02 -3.084493329828e+03 1.047955393110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.90D-15 1.19D-09 XBig12= 4.98D+02 1.14D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.90D-15 1.19D-09 XBig12= 1.19D+02 1.82D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 5.66D-01 7.52D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 1.66D-04 1.12D-03. 54 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 3.70D-08 2.36D-05. 9 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 3.94D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 1.73D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.233 7.546 165.255 -0.025 0.010 69.157 399.022 14.479 321.358 -0.062 0.025 109.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1330.400S 2018-03-28T16:05:38.000+02:00 -18.72661 -14.06325 -9.97166 -9.95609 -9.95260 -9.94368 -9.91350 -9.91250 -9.90580 -9.90475 -9.90198 -9.90162 -9.89876 -9.88481 -0.92202 -0.91517 -0.77514 -0.74182 -0.69742 -0.68202 -0.66494 -0.63914 -0.62401 -0.55748 -0.54974 -0.51882 -0.49166 -0.45195 -0.44263 -0.43315 -0.41382 -0.40870 -0.39175 -0.38560 -0.38253 -0.37121 -0.36926 -0.35852 -0.35480 -0.34775 -0.33549 -0.32912 -0.31338 -0.29856 -0.29792 -0.28857 -0.24740 -0.20483 -0.18635 -0.18078 -0.06710 -0.04032 -0.01656 0.04725 0.06429 0.07470 0.09127 0.10064 0.10295 0.11271 0.11917 0.12453 0.13701 0.14116 0.14766 0.14896 0.16486 0.17188 0.17895 0.18165 0.19718 0.19957 0.21250 0.21285 0.22064 0.23224 0.23941 0.25896 0.25927 0.26979 0.27420 0.27442 0.28854 0.29252 0.29300 0.31338 0.32326 0.32473 0.32783 0.35029 0.35169 0.36424 0.36785 0.37890 0.37981 0.38915 0.39252 0.40718 0.41220 0.43323 0.43649 0.44166 0.46128 0.46573 0.47104 0.50246 0.50452 0.51320 0.52966 0.55554 0.56456 0.59482 0.61342 0.62035 0.63328 0.65044 0.66372 0.69965 0.70975 0.75681 0.78032 0.80847 0.84424 0.86193 0.89461 0.91427 0.93710 0.93814 0.94962 0.97604 0.99755 1.01708 1.02711 1.04923 1.05768 1.08593 1.09111 1.10109 1.11990 1.13815 1.14155 1.16152 1.18620 1.20932 1.22612 1.25773 1.30764 1.33544 1.38430 1.45953 1.49984 1.70368 22.30419 22.48502 22.53947 22.56878 22.58818 22.59654 22.63352 22.64609 22.68163 22.68664 22.75323 22.79967 31.51624 41.57439 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.261650 -0.236416 0.240833 0.165653 0.283992 0.055728 -0.366024 -0.355224 -0.665856 -0.787192 0.104547 -0.231902 -0.279125 -0.798137 0.223875 0.240876 0.248022 0.248021 0.241597 0.219424 0.269177 0.268858 0.224223 0.223135 0.234804 0.234845 0.253915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.261650 -0.236416 0.240833 0.165653 0.283992 0.055728 -0.142148 -0.114348 0.071784 -0.029733 0.104547 -0.007679 -0.055989 -0.074574 0.00000 -1.34309611e+00 1.05730773e+00 6.25710773e-04 1.94232629e+02 7.54585975e+00 1.65254695e+02 -2.51279287e-02 1.02325077e-02 6.91569174e+01 -56.1518 -4.7974 -0.0010 -0.0007 -0.0003 2.0136 4.1756 68.2351 100.9488 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 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 -55.9860 68.1830 100.9482 112.7621 133.2570 148.5021 181.4271 218.8902 266.9556 309.2684 318.3301 320.1249 333.1268 382.5905 437.8748 490.6202 551.2931 551.7471 576.2506 583.5850 625.7714 673.7178 680.2176 750.5562 760.4819 767.9404 850.4589 882.4794 931.9594 953.6419 972.6237 974.1612 1020.4566 1023.9681 1035.4069 1037.0719 1097.9472 1116.6872 1136.4178 1155.4526 1172.9138 1224.4087 1277.9913 1324.1096 1363.1946 1371.3662 1396.1348 1406.8029 1416.6830 1440.3807 1444.7905 1448.1751 1463.8256 1464.8639 1470.2874 1481.0572 1481.3424 1494.2449 1519.5558 1560.1899 1584.5143 1622.8541 2981.1807 2994.6779 2997.9204 3068.9803 3075.1046 3077.0076 3100.5875 3119.8268 3125.7013 3128.7877 3139.7901 3159.5675 3177.7236 1.1066 2.7022 4.4487 1.2538 2.3450 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