Gaussian 09 GINC-KIMIK2077 CBGUSER 000268293 EM64L-G09RevD.01 1-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:14,10,13,12,11,9,7,5,6,3,4,8,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s1s2s6;s3;s5;s7;s9s11;s6;s7;s2;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23325.inp" -scrdir="/scratch/" chk=000268293.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268293 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 3 4 5 5 6 6 7 7 9 9 10 10 10 11 11 12 13 13 13 14 14 14 8 4 8 15 4 5 9 7 6 10 8 13 11 14 12 16 17 18 19 12 20 21 22 23 24 25 26 27 1.2204 1.4056 1.4265 1.023 1.4164 1.4632 1.4168 1.4325 1.363 1.4949 1.4718 1.493 1.386 1.4941 1.3819 1.09 1.0987 1.1003 1.1003 1.4106 1.0903 1.0884 1.0983 1.105 1.0983 1.0994 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 4 4 5 2 2 3 3 3 6 5 5 8 4 4 11 1 1 2 3 3 12 5 5 5 17 17 18 7 7 12 9 9 11 6 6 6 22 22 23 7 7 7 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 15 15 5 9 9 3 7 7 6 10 10 8 13 13 11 14 14 2 6 6 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 123.3434 119.4992 117.1574 119.5547 118.1936 122.2517 118.8493 120.2984 120.8522 120.541 117.7921 121.6668 121.4029 124.2937 114.3035 118.6941 120.8369 120.469 116.1684 127.5229 116.3086 121.0191 119.5066 119.4743 113.2174 111.17 111.174 106.5466 106.5424 107.8828 120.9163 120.1615 118.9223 120.3248 120.482 119.1932 111.618 111.5107 111.6188 106.7327 108.3732 106.7255 112.2097 111.6993 111.7086 106.3506 106.3452 108.2041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 15 4 4 15 15 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 10 10 3 3 3 6 6 6 5 5 13 13 5 5 5 8 8 8 4 4 14 14 4 4 4 11 11 11 3 3 16 16 7 7 20 20 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 6 6 6 6 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 3 7 3 7 1 6 1 6 2 7 2 7 6 10 6 10 12 16 12 16 11 14 11 14 8 13 8 13 17 18 19 17 18 19 1 2 1 2 22 23 24 22 23 24 12 20 12 20 25 26 27 25 26 27 11 21 11 21 9 21 9 21 0.0067 -179.9939 -179.9984 0.001 179.9933 -0.009 -0.0018 179.9959 0.0035 -179.9959 -179.9956 0.0049 -0.0112 179.9908 179.988 -0.0101 -0.0055 179.9926 179.9953 -0.0065 -179.9998 -0.003 -0.0004 179.9964 0.0087 -179.9927 -179.9934 0.0053 -179.9351 60.1679 -60.0405 0.0669 -119.8301 119.9615 179.9985 0.0011 -0.0003 -179.9977 -60.7204 -179.9995 60.73 119.2783 -0.0008 -119.2712 -0.0037 179.9975 179.9995 0.0007 179.9227 -60.754 60.5999 -0.0806 119.2427 -119.4034 0.0016 -179.9992 -179.9966 0.0026 0.0032 -179.996 -179.998 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5758 LenP2D= 19886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.77D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.00844 0.00858 0.01232 0.01325 0.01441 0.01471 0.01491 0.01504 0.01619 0.01661 0.01770 0.01948 0.02047 0.02084 0.02114 0.02134 0.02204 0.07071 0.07145 0.07166 0.07262 0.07311 0.07466 0.15125 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16044 0.16081 0.16128 0.21541 0.22112 0.23524 0.23691 0.24930 0.25000 0.25000 0.25004 0.25576 0.28301 0.32715 0.32982 0.33126 0.33212 0.33650 0.33657 0.33686 0.33695 0.33741 0.33845 0.33867 0.33898 0.34321 0.34779 0.34833 0.35014 0.36042 0.37340 0.38781 0.40293 0.42090 0.43552 0.43802 0.44267 0.47053 0.48414 0.52097 0.77587 RFO step: Lambda=-2.66626695D-06. 1 2 0.00099358 0.00000087 0.00000065 0.00000036 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 2.40936 2.63583 2.66284 1.93524 2.70707 2.76915 2.69324 2.70274 2.63081 2.86776 2.79436 2.86418 2.66067 2.86853 2.65199 2.06746 2.07734 2.09144 2.09148 2.68314 2.07196 2.06897 2.09033 2.08205 2.09035 2.08287 2.09467 2.09471 2.19681 2.08963 1.99675 2.07879 2.05862 2.14578 2.05945 2.09743 2.12630 2.10611 2.06396 2.11311 2.10733 2.16660 2.00926 2.05793 2.10597 2.11928 2.08488 2.18042 2.01788 2.11031 2.08576 2.08711 1.95153 1.93759 1.93780 1.88305 1.88316 1.86739 2.11928 2.07569 2.08822 2.09392 2.09858 2.09068 1.95085 1.90168 1.95129 1.89069 1.87684 1.89065 1.93129 1.95531 1.95497 1.87091 1.87093 1.87611 -0.00042 3.14129 -3.14157 0.00015 -3.14052 -0.00004 0.00064 3.14113 0.00015 -3.14156 3.14130 -0.00042 0.00059 -3.14123 -3.14054 0.00084 -0.00010 -3.14136 3.14102 -0.00023 -3.14108 0.00082 0.00064 -3.14065 -0.00107 3.14054 3.14075 -0.00082 3.14091 1.03697 -1.03803 -0.00090 -2.10485 2.10334 3.14121 0.00080 -0.00040 -3.14081 -1.05262 -3.14157 1.05244 2.08899 0.00004 -2.08913 -0.00036 3.14144 3.14093 -0.00046 3.14121 -1.05523 1.05466 -0.00007 2.08668 -2.08662 0.00038 -3.14128 -3.14155 -0.00002 -0.00014 3.14151 3.14125 -0.00028 0.00038 0.00044 0.00013 -0.00009 0.00001 0.00016 -0.00007 -0.00025 -0.00052 -0.00016 0.00024 -0.00019 0.00001 -0.00005 -0.00007 -0.00002 0.00008 -0.00006 -0.00005 -0.00002 -0.00007 -0.00003 -0.00006 -0.00009 -0.00005 -0.00004 -0.00008 -0.00008 -0.00032 0.00005 0.00026 0.00008 -0.00005 -0.00003 -0.00003 -0.00003 0.00006 0.00011 0.00007 -0.00018 -0.00008 -0.00027 0.00035 0.00003 -0.00005 0.00002 -0.00028 0.00004 0.00024 0.00001 0.00004 -0.00005 0.00002 0.00004 0.00005 -0.00006 -0.00007 0.00002 -0.00007 0.00005 0.00002 0.00002 -0.00005 0.00003 0.00001 0.00008 0.00002 -0.00006 0.00000 -0.00006 0.00012 0.00000 0.00001 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00009 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00107 -0.00003 -0.00020 0.00012 0.00034 -0.00021 -0.00072 -0.00095 -0.00039 0.00035 -0.00059 0.00009 -0.00014 -0.00013 -0.00008 0.00017 -0.00019 -0.00017 -0.00016 -0.00020 -0.00009 -0.00020 -0.00027 -0.00019 -0.00016 -0.00026 -0.00026 -0.00113 0.00003 0.00110 0.00029 -0.00023 -0.00005 -0.00004 -0.00013 0.00016 0.00027 0.00037 -0.00064 -0.00064 -0.00072 0.00136 0.00015 -0.00015 0.00000 -0.00108 -0.00017 0.00125 0.00007 0.00030 -0.00037 -0.00010 0.00027 0.00031 -0.00048 -0.00050 0.00049 -0.00026 0.00014 0.00013 0.00012 -0.00036 0.00025 0.00000 0.00037 0.00005 -0.00032 0.00016 -0.00030 0.00069 -0.00001 0.00000 -0.00037 -0.00035 -0.00002 -0.00061 -0.00065 -0.00034 -0.00039 -0.00211 0.00147 -0.00235 0.00123 -0.00034 -0.00029 -0.00008 -0.00003 0.00030 0.00035 0.00002 0.00008 -0.00001 -0.00004 0.00026 0.00023 0.00011 0.00005 0.00007 0.00000 0.00063 0.00040 0.00057 0.00034 -0.00051 -0.00001 -0.00100 -0.00045 0.00004 -0.00095 0.00236 -0.00145 0.00256 -0.00124 0.00001 0.00015 0.00025 -0.00021 -0.00007 0.00003 -0.00005 -0.00003 0.00001 0.00004 0.00026 0.00026 0.00023 0.00020 0.00020 0.00016 0.00003 -0.00002 0.00006 0.00001 0.00001 0.00005 -0.00002 0.00003 0.00070 0.00106 0.00006 -0.00020 0.00010 0.00036 -0.00019 -0.00070 -0.00096 -0.00039 0.00041 -0.00058 0.00009 -0.00013 -0.00013 -0.00008 0.00018 -0.00019 -0.00017 -0.00013 -0.00020 -0.00009 -0.00019 -0.00027 -0.00018 -0.00016 -0.00025 -0.00025 -0.00112 0.00001 0.00111 0.00028 -0.00023 -0.00006 -0.00001 -0.00015 0.00016 0.00026 0.00037 -0.00064 -0.00060 -0.00077 0.00137 0.00015 -0.00017 0.00002 -0.00107 -0.00013 0.00119 0.00007 0.00030 -0.00036 -0.00010 0.00028 0.00033 -0.00050 -0.00052 0.00049 -0.00027 0.00015 0.00011 0.00011 -0.00035 0.00024 0.00003 0.00039 0.00007 -0.00034 0.00015 -0.00032 0.00070 0.00000 0.00001 -0.00038 -0.00036 -0.00003 -0.00060 -0.00065 -0.00034 -0.00039 -0.00212 0.00148 -0.00236 0.00123 -0.00034 -0.00029 -0.00008 -0.00003 0.00030 0.00035 0.00002 0.00008 -0.00002 -0.00004 0.00026 0.00023 0.00012 0.00005 0.00007 0.00000 0.00063 0.00040 0.00057 0.00035 -0.00050 0.00001 -0.00101 -0.00044 0.00006 -0.00095 0.00237 -0.00145 0.00257 -0.00124 0.00000 0.00015 0.00026 -0.00022 -0.00007 0.00004 -0.00005 -0.00003 0.00001 0.00004 0.00026 0.00025 0.00023 0.00019 0.00019 0.00016 0.00003 -0.00002 0.00006 0.00001 0.00001 0.00005 -0.00002 0.00003 2.41006 2.63689 2.66289 1.93504 2.70717 2.76951 2.69305 2.70204 2.62984 2.86736 2.79477 2.86360 2.66076 2.86840 2.65186 2.06738 2.07753 2.09126 2.09131 2.68301 2.07177 2.06888 2.09014 2.08178 2.09017 2.08272 2.09442 2.09446 2.19568 2.08964 1.99786 2.07907 2.05839 2.14572 2.05944 2.09728 2.12646 2.10637 2.06433 2.11248 2.10673 2.16583 2.01063 2.05808 2.10580 2.11930 2.08381 2.18029 2.01908 2.11038 2.08605 2.08675 1.95142 1.93787 1.93812 1.88255 1.88265 1.86788 2.11901 2.07584 2.08833 2.09404 2.09823 2.09092 1.95088 1.90207 1.95135 1.89035 1.87699 1.89033 1.93200 1.95531 1.95499 1.87053 1.87057 1.87608 -0.00103 3.14064 3.14127 -0.00025 3.14055 0.00144 -0.00172 -3.14083 -0.00019 3.14133 3.14122 -0.00045 0.00088 -3.14087 -3.14051 0.00091 -0.00012 -3.14140 3.14128 0.00000 -3.14096 0.00087 0.00071 -3.14065 -0.00044 3.14095 3.14132 -0.00048 3.14041 1.03698 -1.03904 -0.00135 -2.10478 2.10239 -3.13961 -0.00065 0.00218 3.14113 -1.05262 -3.14142 1.05270 2.08877 -0.00002 -2.08909 -0.00041 3.14141 3.14094 -0.00042 3.14147 -1.05497 1.05489 0.00012 2.08687 -2.08646 0.00041 -3.14130 -3.14149 -0.00001 -0.00013 3.14157 3.14123 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000106 0.004426 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528944e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 5 5 6 6 7 7 9 9 10 10 10 11 11 12 13 13 13 14 14 14 8 4 8 15 4 5 9 7 6 10 8 13 11 14 12 16 17 18 19 12 20 21 22 23 24 25 26 27 1.275 1.3948 1.4091 1.0241 1.4325 1.4654 1.4252 1.4302 1.3922 1.5176 1.4787 1.5157 1.408 1.518 1.4034 1.0941 1.0993 1.1067 1.1068 1.4199 1.0964 1.0948 1.1062 1.1018 1.1062 1.1022 1.1085 1.1085 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 8 4 4 5 2 2 3 3 3 6 5 5 8 4 4 11 1 1 2 3 3 12 5 5 5 17 17 18 7 7 12 9 9 11 6 6 6 22 22 23 7 7 7 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 15 15 5 9 9 3 7 7 6 10 10 8 13 13 11 14 14 2 6 6 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 125.8677 119.7271 114.4051 119.1056 117.9502 122.9441 117.9981 120.174 121.828 120.6714 118.2562 121.0725 120.7409 124.1368 115.1223 117.9109 120.6632 121.4259 119.4549 124.9289 115.6162 120.9121 119.5052 119.5827 111.8143 111.0155 111.0278 107.8907 107.8974 106.9936 121.4258 118.9282 119.646 119.973 120.2399 119.7872 111.7756 108.9582 111.8006 108.3284 107.5349 108.3264 110.655 112.031 112.0115 107.1951 107.1961 107.4935 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 8 8 15 15 4 4 15 15 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 10 10 3 3 3 6 6 6 5 5 13 13 5 5 5 8 8 8 4 4 14 14 4 4 4 11 11 11 3 3 16 16 7 7 20 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 4 4 4 4 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 6 6 6 6 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 3 7 3 7 1 6 1 6 2 7 2 7 6 10 6 10 12 16 12 16 11 14 11 14 8 13 8 13 17 18 19 17 18 19 1 2 1 2 22 23 24 22 23 24 12 20 12 20 25 26 27 25 26 27 11 21 11 21 9 21 9 -0.0241 179.9828 180.0016 0.0084 180.0612 -0.0023 0.0367 -180.0268 0.0087 180.0017 179.9831 -0.0239 0.0336 -179.9791 -179.9394 0.0479 -0.0059 -179.9866 179.9674 -0.0132 -179.9704 0.0468 0.0368 -179.9461 -0.0615 179.9397 179.9515 -0.0472 179.9611 59.414 -59.4749 -0.0517 -120.5988 120.5124 -180.0217 0.0458 -0.0229 180.0446 -60.3109 -179.9987 60.3005 119.6903 0.0025 -119.6983 -0.0205 179.991 179.9622 -0.0262 179.9781 -60.46 60.4277 -0.0042 119.5578 -119.5546 0.0217 -179.982 -179.9976 -0.0014 -0.0082 179.9955 179.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,10,13,12,11,9,7,5,6,3,4,8,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s1s2s6;s3;s5;s7;s9s11;s6;s7;s2;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249338 0.000000 4.088818 2.429590 0.000000 3.555699 1.405565 1.416378 0.000000 3.619379 2.816600 1.463176 2.488265 0.000000 2.417339 2.462111 2.454726 2.855041 1.363044 0.000000 4.709630 2.461545 2.477723 1.432482 3.809898 4.287521 0.000000 1.220373 1.426456 2.873456 2.492888 2.472794 1.471807 3.791972 0.000000 5.503700 3.713366 1.416821 2.430987 2.522063 3.755829 2.820435 4.289893 0.000000 4.910227 4.310520 2.532879 3.833906 1.494933 2.496431 5.010484 3.858685 2.918929 0.000000 5.945534 3.712297 2.824282 2.424740 4.287209 5.101544 1.385960 4.917420 2.422406 5.173070 0.000000 6.280427 4.204376 2.436210 2.798872 3.785718 4.890935 2.433028 5.121338 1.381943 4.300665 1.410604 0.000000 2.856737 3.789045 3.861073 4.344465 2.525928 1.493037 5.776404 2.490822 5.047324 2.989334 6.580933 6.277057 0.000000 4.941818 2.908303 3.846846 2.545315 5.032900 5.212100 1.494122 4.331924 4.314537 6.354908 2.500674 3.803579 6.640096 0.000000 2.438625 1.023008 3.356080 2.106713 3.839352 3.384033 2.654700 2.100823 4.532980 5.333483 4.029176 4.797498 4.587473 2.527774 0.000000 6.152455 4.596169 2.171788 3.421378 2.749683 4.104416 3.910316 4.934737 1.089983 2.541909 3.407806 2.140123 5.183271 5.404373 5.487582 0.000000 4.987809 4.876361 3.481708 4.660466 2.176424 2.647893 5.937774 4.117914 4.011607 1.098657 6.216163 5.393472 2.536721 7.205741 5.879666 3.615623 0.000000 5.568083 4.804670 2.834598 4.171240 2.152546 3.222366 5.203956 4.494874 2.885121 1.100276 5.191578 4.195115 3.741105 6.595597 5.808887 2.325324 1.762439 0.000000 5.568860 4.804573 2.833763 4.170594 2.152606 3.223154 5.202942 4.495404 2.883574 1.100289 5.190145 4.193452 3.742566 6.594723 5.808762 2.323586 1.762401 1.778971 0.000000 6.856376 4.607038 3.914350 3.421903 5.377397 6.170897 2.151330 5.893565 3.399580 6.229632 1.090328 2.160152 7.655870 2.713443 4.754516 4.291939 7.285401 6.198058 6.196526 0.000000 7.357082 5.292701 3.424834 3.887166 4.669080 5.861421 3.408420 6.186766 2.149472 4.930835 2.161482 1.088366 7.191814 4.661441 5.868934 2.470368 6.026805 4.692536 4.690704 2.468772 0.000000 3.607425 4.450258 4.254038 4.882180 2.879540 2.154940 6.293567 3.232441 5.309819 2.998489 7.001652 6.584400 1.098326 7.225123 5.269670 5.313096 2.369438 3.913075 3.486415 8.079327 7.436476 0.000000 2.376112 3.946312 4.611183 4.806990 3.427702 2.158752 6.204570 2.523503 5.904426 4.076597 7.171615 7.046769 1.105043 6.854286 4.550799 6.158447 3.632468 4.806104 4.807576 8.214468 8.019481 1.768136 0.000000 3.607367 4.450262 4.254025 4.882163 2.879616 2.154959 6.293536 3.232412 5.309757 2.998696 7.001611 6.584337 1.098337 7.225112 5.269678 5.312996 2.370638 3.484615 3.914505 8.079290 7.436394 1.781333 1.768062 0.000000 6.038384 3.995616 4.641235 3.470368 5.938347 6.240174 2.164030 5.421623 4.834566 7.174115 2.618457 4.027426 7.690336 1.099436 3.615133 5.900891 8.088188 7.337338 7.336604 2.363668 4.687694 8.250750 7.941152 8.250431 0.000000 4.706014 2.910562 4.212361 2.876254 5.252732 5.262577 2.158158 4.249675 4.832457 6.626189 3.231574 4.451434 6.618576 1.099968 2.357853 5.903879 7.404365 7.031558 6.801481 3.473664 5.334398 7.119718 6.728719 7.339442 1.760564 0.000000 4.703562 2.908609 4.211841 2.875365 5.251796 5.261018 2.158263 4.247607 4.832625 6.625578 3.232589 4.452224 6.616848 1.099957 2.355337 5.904036 7.403798 6.801862 7.030162 3.475251 5.335491 7.337678 6.726671 7.118259 1.760492 1.782077 0.000000 1.1036255 0.6041320 0.3933292 -9.92003 -9.91818 -9.91500 -9.90672 -9.90563 -9.90258 -9.90196 -9.89738 -9.88273 -0.96819 -0.86858 -0.78498 -0.76610 -0.71241 -0.68699 -0.66539 -0.63184 -0.62688 -0.56329 -0.55672 -0.53980 -0.49512 -0.47601 -0.45546 -0.41901 -0.41180 -0.40952 -0.39044 -0.38585 -0.38266 -0.37437 -0.35929 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22.65723 22.70223 22.70731 22.79082 22.82426 31.50762 41.58655 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 -18.72547 -14.03693 -9.99482 -9.95577 -9.92741 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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 1.13240 0.85928 0.96675 0.83842 1.23168 1.14724 1.04149 0.35836 0.27974 0.37647 1.15919 0.83103 0.82658 0.76861 0.97817 0.98739 1.14372 0.10218 0.18898 0.47312 1.17425 0.81380 0.74830 0.44044 0.91927 0.91242 0.81307 -0.11434 -0.19928 0.22295 1.17433 0.81376 0.75705 0.38962 0.89383 0.88938 0.80518 -0.02337 0.01219 0.19204 1.17438 0.81377 0.75591 0.38845 0.91972 0.92142 0.74937 -0.12813 -0.08787 0.20518 1.17432 0.81386 0.74835 0.45144 0.92256 0.89741 0.79182 -0.08376 -0.04888 0.23949 1.17430 0.81396 0.75242 0.33921 0.90648 0.91345 0.79569 -0.20401 -0.10037 0.22105 1.17446 0.81386 0.79030 0.20847 0.82673 0.93202 0.76427 0.17588 0.15753 0.16880 1.17432 0.81397 0.74975 0.56463 0.93064 0.94068 0.76687 0.03260 0.17400 0.25627 1.17413 0.81425 0.72074 0.74157 0.94263 0.88687 0.92645 0.27026 0.16457 0.21906 1.17437 0.81401 0.75274 0.55878 0.93977 0.92371 0.76316 0.17232 0.09976 0.24639 1.17434 0.81409 0.75036 0.52169 0.93609 0.92633 0.77280 0.06780 0.06296 0.24664 1.17413 0.81429 0.72037 0.73329 0.87696 0.95526 0.92305 0.16483 0.28764 0.20474 1.17414 0.81429 0.72110 0.73629 0.93461 0.89171 0.92745 0.28485 0.16101 0.21446 0.49003 0.16571 0.52041 0.23141 0.51338 0.22380 0.50951 0.24805 0.50952 0.24809 0.51921 0.24207 0.51946 0.25118 0.51089 0.25864 0.50360 0.21350 0.51088 0.25864 0.51160 0.24441 0.51047 0.25449 0.51049 0.25462 2.7439 2.3346 0.0784 3.6035 -80.7612 -78.5676 -85.5702 -13.3213 -0.3433 0.0903 0.8718 3.0654 -3.9372 -13.3213 -0.3433 0.0903 37.3857 15.3375 1.2291 32.7427 24.6817 1.4707 -6.0529 -3.9940 1.3224 1.2870 -2225.0957 -1282.5717 -110.1959 -22.7337 -6.4214 -10.2954 -15.4750 -6.0796 -15.6675 -639.8355 -429.4181 -235.8171 -6.0046 -3.3818 9.4265 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:14,10,13,12,11,9,7,5,6,3,4,8,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s1s2s6;s3;s5;s7;s9s11;s6;s7;s2;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319066 0.000000 4.168383 2.423557 0.000000 3.627846 1.394822 1.432519 0.000000 3.681602 2.800520 1.465373 2.498319 0.000000 2.443576 2.444155 2.483291 2.872853 1.392163 0.000000 4.763665 2.448771 2.501729 1.430229 3.825578 4.302690 0.000000 1.274978 1.409113 2.895540 2.496862 2.495844 1.478709 3.781017 0.000000 5.591374 3.714092 1.425202 2.448908 2.539687 3.799280 2.855113 4.319847 0.000000 4.975930 4.317562 2.560435 3.872657 1.517553 2.534144 5.062139 3.898842 2.962203 0.000000 6.021770 3.713319 2.844892 2.431698 4.309567 5.135241 1.407966 4.927927 2.444673 5.230161 0.000000 6.374823 4.212861 2.460823 2.818244 3.819006 4.943900 2.466377 5.153130 1.403375 4.365509 1.419859 0.000000 2.870867 3.800718 3.907178 4.385389 2.569734 1.515660 5.813925 2.527219 5.108633 3.026288 6.637168 6.351398 0.000000 4.970073 2.907168 3.889137 2.562064 5.058289 5.221410 1.517961 4.307796 4.373062 6.417445 2.552501 3.863481 6.667690 0.000000 2.465610 1.024086 3.357337 2.100214 3.823757 3.353076 2.644390 2.055930 4.542897 5.341103 4.038910 4.814585 4.579621 2.517746 0.000000 6.244272 4.600651 2.182663 3.444317 2.774845 4.157944 3.949111 4.974946 1.094053 2.589225 3.434540 2.163879 5.253445 5.467071 5.500020 0.000000 5.006315 4.853927 3.493628 4.675538 2.179726 2.650149 5.965965 4.126488 4.051238 1.099282 6.260051 5.454106 2.536148 7.237000 5.852447 3.670928 0.000000 5.644163 4.816218 2.859888 4.211232 2.175428 3.267402 5.259033 4.540691 2.922578 1.106744 5.248254 4.255985 3.789066 6.665316 5.823299 2.364190 1.783480 0.000000 5.644042 4.816841 2.860513 4.211932 2.175596 3.267061 5.259849 4.540943 2.922946 1.106763 5.248832 4.256285 3.787750 6.666470 5.823946 2.364100 1.783571 1.779269 0.000000 6.923055 4.604806 3.941300 3.427038 5.405992 6.204962 2.162866 5.897430 3.434539 6.298326 1.096435 2.181344 7.713168 2.750342 4.757811 4.334532 7.340901 6.268554 6.269156 0.000000 7.457882 5.307707 3.452898 3.913054 4.707964 5.921950 3.450796 6.225658 2.171582 5.000289 2.181562 1.094850 7.273653 4.733149 5.893801 2.494882 6.099014 4.757182 4.757224 2.506100 0.000000 3.631530 4.467390 4.300045 4.927254 2.922271 2.182822 6.337932 3.275963 5.370963 3.028589 7.062460 6.661021 1.106154 7.262841 5.270448 5.381946 2.367705 3.952633 3.526362 8.143337 7.520184 0.000000 2.332844 3.922638 4.624735 4.806882 3.444290 2.143866 6.194581 2.518940 5.934324 4.102882 7.184562 7.083655 1.101771 6.826438 4.501185 6.203116 3.633514 4.844065 4.842935 8.224032 8.065592 1.789962 0.000000 3.631955 4.468160 4.300973 4.928347 2.922599 2.183142 6.339257 3.276279 5.372200 3.028143 7.064077 6.662630 1.106166 7.263891 5.271285 5.383071 2.365688 3.527999 3.950815 8.145060 7.521948 1.784512 1.789949 0.000000 6.070035 3.991941 4.668960 3.473361 5.955192 6.247299 2.167814 5.398013 4.875280 7.229028 2.646332 4.064279 7.717347 1.102210 3.612138 5.947174 8.116184 7.398142 7.399361 2.380103 4.738937 8.287014 7.914540 8.288169 0.000000 4.720162 2.915752 4.259104 2.900899 5.278260 5.265587 2.189788 4.219795 4.896693 6.686844 3.291603 4.519737 6.636497 1.108452 2.350685 5.971706 7.429939 7.099979 6.873575 3.521079 5.414760 7.148540 6.689543 7.369137 1.779295 0.000000 4.720816 2.915690 4.258162 2.900395 5.277348 5.265231 2.189562 4.219722 4.895741 6.685587 3.291387 4.519157 6.636484 1.108471 2.351404 5.970668 7.428600 6.870978 7.099890 3.521160 5.414277 7.368264 6.689873 7.149361 1.779323 1.787751 0.000000 1.0805464 0.5955779 0.3867781 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 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= 5753 LenP2D= 19819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.15D-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 -593.991696871128 -593.951080299325 0.040616571803 -594.173962792083 -0.222882492758 -594.225486045333 -0.051523253250 -594.295821479295 -0.070335433962 -594.301337085057 -0.005515605762 -594.302242845297 -0.000905760241 -594.302358739909 -0.000115894611 -594.302368267050 -0.000009527141 -594.302232974462 0.000135292588 -594.302232703723 0.000000270739 -594.302233196143 -0.000000492420 -594.302233243686 -0.000000047542 -594.302233275768 -0.000000032082 -594.302233278136 -0.000000002368 -594.302233278237 -0.000000000101 -594.302233278246 -0.000000000009 -594.302233278241 0.000000000005 -594.302233278 18 5.918832778676e+02 -3.098224351141e+03 1.054359158028e+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= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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. 1.07954635e+00 9.18484423e-01 3.08620513e-02 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 -0.056225603 -0.052846310 -0.001733395 0.008864470 0.024034640 0.000702823 -0.006638812 0.004388754 0.000055270 0.003060584 -0.014840507 -0.000356927 0.017170853 0.006452638 0.000247837 -0.009165336 -0.018266135 -0.000516875 -0.009669856 -0.004432332 -0.000178683 0.056134671 0.030169569 0.001126209 -0.009992005 0.007236380 0.000118607 -0.007751756 0.009814675 0.000220911 0.007868877 0.009227179 0.000304118 0.013919443 0.003286928 0.000172618 -0.013653554 -0.002860915 -0.000162935 0.003244237 -0.009524138 -0.000227014 -0.003672034 -0.000306519 -0.000026587 -0.000867116 0.002367090 0.000061912 -0.001535857 -0.002329746 -0.000083778 0.002978306 0.002612194 -0.002146060 0.002957352 0.002499033 0.002302223 0.003243144 -0.002538147 -0.000054141 0.002723480 0.003817462 0.000114489 -0.002005911 0.004211542 0.003092989 0.004274567 -0.000343614 0.000033471 -0.001987570 0.004383867 -0.002885118 0.002061334 0.002018773 0.000072567 -0.002678566 -0.004211471 0.003342830 -0.002657340 -0.004020889 -0.003597360 0.056225603 0.012699035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.310814038508 -594.310827312927 -0.000013274419 -594.310765945535 0.000061367392 -594.310863241686 -0.000097296151 -594.310865951164 -0.000002709479 -594.310866116169 -0.000000165005 -594.310866137882 -0.000000021713 -594.310866140186 -0.000000002304 -594.310866140285 -0.000000000099 -594.310866140311 -0.000000000026 -594.310866140 10 5.912887766253e+02 -3.083143015817e+03 1.047134571873e+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= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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 -18.724397 -14.045228 -9.996401 -9.961584 -9.932984 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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 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 1.13251 0.85920 0.97048 0.86220 1.19706 1.13489 1.04526 0.36774 0.30824 0.39459 1.15916 0.83106 0.82702 0.75767 0.98301 0.99683 1.14105 0.08326 0.18510 0.46457 1.17428 0.81382 0.74796 0.45692 0.91678 0.90526 0.80786 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0.25023 0.51589 0.25678 0.50781 0.26501 0.50349 0.21069 0.50781 0.26505 0.51018 0.24849 0.50701 0.25835 0.50699 0.25834 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 -0.272170 -0.428742 0.270632 0.111651 0.262845 0.105742 0.355639 -0.033719 -0.400499 -0.844413 -0.420846 -0.269257 -0.838367 -0.843529 0.349206 0.245215 0.260838 0.239065 0.239057 0.233548 0.227330 0.227175 0.285822 0.227133 0.241334 0.234639 0.234671 0.00000 1.24690385e+00 9.92182752e-01 3.31469498e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1693 2.5219 0.0843 4.0511 -81.3878 -78.9102 -86.0842 -13.9848 -0.3597 0.0962 0.7396 3.2172 -3.9568 -13.9848 -0.3597 0.0962 40.6762 17.5342 1.2015 35.4552 26.9873 1.5565 -6.1265 -4.2095 1.3975 1.3844 -2261.7019 -1313.8477 -111.5100 -32.8789 -6.6385 -18.1428 -15.8404 -6.4075 -16.0490 -652.5536 -437.9791 -241.4942 -6.1125 -3.4993 7.5769 0 -594.3108661 9.067E-9 1.92E-4 0.5498464,2.3919283,-2.9417747,-10.3973871,-0.2674132,0.0715339 C01 [X(C12H13N1O1)] 1.2469039 0.9921828 0.0331469 @ -0.000134188 -0.000375258 -0.000064610 -0.000224720 -0.000953764 -0.000061870 0.000131796 -0.000027693 -0.000007435 0.000527306 0.000367716 0.000006493 -0.000463045 -0.000183311 -0.000018558 -0.000178203 0.000415868 -0.000028685 -0.000289625 0.000021861 0.000000213 0.000350331 0.000634532 0.000172578 -0.000031957 -0.000049886 -0.000004963 0.000256774 -0.000177290 -0.000001653 0.000134502 -0.000025725 -0.000000565 -0.000048131 -0.000022811 -0.000004114 0.000255734 0.000169869 0.000005025 -0.000060445 0.000094110 0.000003430 0.000076754 0.000118562 0.000009327 0.000051787 -0.000010682 -0.000003517 -0.000075630 0.000049987 -0.000004331 -0.000091080 -0.000021148 0.000013785 -0.000097241 -0.000013428 -0.000015992 -0.000062953 0.000023575 -0.000001278 -0.000046994 0.000005049 -0.000006112 -0.000005500 -0.000056449 -0.000032987 -0.000020549 0.000118264 0.000007740 -0.000010116 -0.000057489 0.000028055 -0.000053726 -0.000092222 0.000002556 0.000054482 0.000027106 -0.000052338 0.000054638 0.000020659 0.000059808 174.13449999999995 AuxInfo=1/0/N:14,10,13,12,11,9,7,5,6,3,4,8,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s1s2s6;s3;s5;s7;s9s11;s6;s7;s2;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000268293 EM64L-G09RevD.01 1-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:14,10,13,12,11,9,7,5,6,3,4,8,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s1s2s6;s3;s5;s7;s9s11;s6;s7;s2;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28610.inp" -scrdir="/scratch/" chk=000268293-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268293 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| 0.000896 0.000197 0.004262 0.001699 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.301269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.4088216055 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:14,10,13,12,11,9,7,5,6,3,4,8,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s1s2s6;s3;s5;s7;s9s11;s6;s7;s2;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319065 0.000000 4.168383 2.423558 0.000000 3.627846 1.394823 1.432519 0.000000 3.681602 2.800520 1.465374 2.498319 0.000000 2.443576 2.444154 2.483291 2.872853 1.392163 0.000000 4.763665 2.448772 2.501729 1.430229 3.825578 4.302690 0.000000 1.274978 1.409112 2.895540 2.496862 2.495844 1.478709 3.781017 0.000000 5.591374 3.714092 1.425202 2.448908 2.539688 3.799281 2.855113 4.319847 0.000000 4.975930 4.317562 2.560435 3.872657 1.517553 2.534144 5.062139 3.898842 2.962204 0.000000 6.021769 3.713320 2.844892 2.431697 4.309567 5.135241 1.407966 4.927926 2.444672 5.230161 0.000000 6.374822 4.212861 2.460822 2.818243 3.819006 4.943899 2.466377 5.153129 1.403374 4.365508 1.419858 0.000000 2.870867 3.800717 3.907178 4.385389 2.569734 1.515660 5.813924 2.527219 5.108633 3.026288 6.637167 6.351397 0.000000 4.970072 2.907168 3.889137 2.562064 5.058290 5.221410 1.517961 4.307796 4.373062 6.417445 2.552501 3.863481 6.667690 0.000000 2.465610 1.024086 3.357336 2.100214 3.823757 3.353075 2.644389 2.055930 4.542896 5.341103 4.038909 4.814584 4.579621 2.517746 0.000000 6.244272 4.600651 2.182663 3.444317 2.774845 4.157945 3.949111 4.974946 1.094053 2.589225 3.434540 2.163878 5.253445 5.467071 5.500020 0.000000 5.006315 4.853927 3.493628 4.675537 2.179725 2.650149 5.965965 4.126487 4.051238 1.099281 6.260050 5.454106 2.536148 7.237000 5.852446 3.670927 0.000000 5.644163 4.816218 2.859888 4.211232 2.175428 3.267403 5.259033 4.540691 2.922578 1.106744 5.248253 4.255984 3.789067 6.665316 5.823298 2.364189 1.783480 0.000000 5.644042 4.816840 2.860513 4.211932 2.175596 3.267061 5.259849 4.540943 2.922946 1.106763 5.248831 4.256285 3.787750 6.666470 5.823945 2.364101 1.783571 1.779268 0.000000 6.923055 4.604807 3.941300 3.427038 5.405993 6.204962 2.162867 5.897429 3.434538 6.298327 1.096435 2.181344 7.713168 2.750343 4.757811 4.334532 7.340900 6.268554 6.269156 0.000000 7.457883 5.307708 3.452899 3.913054 4.707965 5.921950 3.450796 6.225658 2.171582 5.000289 2.181562 1.094851 7.273653 4.733150 5.893801 2.494882 6.099014 4.757182 4.757224 2.506100 0.000000 3.631530 4.467390 4.300045 4.927255 2.922271 2.182823 6.337931 3.275963 5.370964 3.028590 7.062460 6.661020 1.106154 7.262841 5.270448 5.381946 2.367705 3.952634 3.526362 8.143337 7.520185 0.000000 2.332845 3.922637 4.624735 4.806882 3.444291 2.143866 6.194581 2.518940 5.934324 4.102883 7.184562 7.083655 1.101771 6.826438 4.501185 6.203116 3.633514 4.844066 4.842935 8.224032 8.065593 1.789962 0.000000 3.631955 4.468159 4.300973 4.928347 2.922599 2.183142 6.339257 3.276279 5.372200 3.028144 7.064077 6.662630 1.106166 7.263891 5.271285 5.383071 2.365689 3.528000 3.950815 8.145060 7.521948 1.784512 1.789949 0.000000 6.070034 3.991941 4.668960 3.473361 5.955192 6.247299 2.167815 5.398013 4.875280 7.229029 2.646333 4.064280 7.717346 1.102209 3.612137 5.947174 8.116184 7.398142 7.399361 2.380104 4.738938 8.287014 7.914540 8.288169 0.000000 4.720161 2.915752 4.259104 2.900898 5.278261 5.265586 2.189788 4.219794 4.896692 6.686844 3.291603 4.519737 6.636497 1.108451 2.350684 5.971706 7.429939 7.099979 6.873574 3.521079 5.414760 7.148540 6.689543 7.369137 1.779295 0.000000 4.720816 2.915690 4.258162 2.900395 5.277348 5.265231 2.189562 4.219721 4.895740 6.685587 3.291387 4.519157 6.636484 1.108472 2.351404 5.970668 7.428600 6.870978 7.099890 3.521161 5.414278 7.368264 6.689873 7.149360 1.779323 1.787751 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:14,10,13,12,11,9,7,5,6,3,4,8,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:27O1NC3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s4;s1s2s6;s3;s5;s7;s9s11;s6;s7;s2;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0805463 0.5955779 0.3867782 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= 5753 LenP2D= 19819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.15D-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 -594.009980539841 -593.906106475924 0.103874063918 -594.166434298715 -0.260327822791 -594.240496083147 -0.074061784432 -594.299648075551 -0.059151992404 -594.309430221389 -0.009782145838 -594.310588121373 -0.001157899984 -594.310723058583 -0.000134937210 -594.310738846729 -0.000015788146 -594.310794152564 -0.000055305835 -594.310793875447 0.000000277117 -594.310794415821 -0.000000540374 -594.310794463234 -0.000000047413 -594.310794511702 -0.000000048468 -594.310794515717 -0.000000004014 -594.310794515807 -0.000000000090 -594.310794515815 -0.000000000008 -594.310794515830 -0.000000000015 -594.310794516 18 5.912892621568e+02 -3.083144080868e+03 1.047135202590e+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= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407241. 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= 5.96D+02 1.82D+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= 1.40D+02 1.60D+00. 81 vectors produced by pass 2 Test12= 6.90D-15 1.19D-09 XBig12= 4.19D-01 6.52D-02. 81 vectors produced by pass 3 Test12= 6.90D-15 1.19D-09 XBig12= 1.43D-04 1.78D-03. 53 vectors produced by pass 4 Test12= 6.90D-15 1.19D-09 XBig12= 2.43D-08 2.42D-05. 9 vectors produced by pass 5 Test12= 6.90D-15 1.19D-09 XBig12= 3.94D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 6.90D-15 1.19D-09 XBig12= 1.36D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.188 -15.487 162.845 0.009 -0.003 69.402 417.627 -87.073 355.875 0.023 0.011 110.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.200S Thu Mar 1 15:22:55 2018 -18.72439 -14.04521 -9.99639 -9.96157 -9.93297 -9.92732 -9.92484 -9.92085 -9.91417 -9.91255 -9.90986 -9.90928 -9.90109 -9.88469 -0.94203 -0.87175 -0.78327 -0.76053 -0.70896 -0.68713 -0.66327 -0.63358 -0.62616 -0.56724 -0.55802 -0.54127 -0.49636 -0.47356 -0.45685 -0.41866 -0.41033 -0.40698 -0.38751 -0.38597 -0.38101 -0.37043 -0.35859 -0.35620 -0.35336 -0.34505 -0.34207 -0.32367 -0.32232 -0.30879 -0.30423 -0.27344 -0.25870 -0.21146 -0.20034 -0.19057 -0.07997 -0.04050 -0.02073 0.04369 0.05219 0.08233 0.09114 0.10480 0.11436 0.11481 0.12503 0.12960 0.13454 0.13782 0.14595 0.15955 0.16304 0.16357 0.16924 0.16950 0.19241 0.19530 0.21116 0.22193 0.22942 0.23179 0.24102 0.24227 0.25750 0.26017 0.26739 0.28282 0.28615 0.29920 0.30311 0.31315 0.31349 0.31790 0.33024 0.34984 0.36551 0.36555 0.37068 0.37965 0.38410 0.39305 0.39875 0.39916 0.40533 0.42431 0.43363 0.45544 0.47015 0.47874 0.48356 0.49644 0.50656 0.51197 0.53201 0.53249 0.58379 0.58785 0.61193 0.62980 0.64401 0.66242 0.66440 0.68393 0.71708 0.78763 0.79795 0.80860 0.84044 0.86062 0.88412 0.88886 0.92020 0.94279 0.95174 0.96844 0.98779 1.00572 1.03164 1.05058 1.05687 1.07202 1.09486 1.10026 1.12483 1.13219 1.14365 1.16302 1.17944 1.20313 1.23926 1.26449 1.29198 1.33863 1.38784 1.42411 1.45676 1.72164 22.28600 22.48691 22.55314 22.57216 22.60370 22.62431 22.62806 22.64668 22.68535 22.69609 22.76975 22.80351 31.49864 41.58352 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 -0.272150 -0.428846 0.270581 0.112026 0.262849 0.105749 0.355592 -0.033691 -0.400621 -0.844501 -0.420867 -0.269254 -0.838360 -0.843549 0.349202 0.245222 0.260852 0.239088 0.239075 0.233545 0.227313 0.227150 0.285815 0.227117 0.241347 0.234641 0.234673 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 -0.272150 -0.079644 0.270581 0.112026 0.262849 0.105749 0.355592 -0.033691 -0.155399 -0.105486 -0.187322 -0.041941 -0.098277 -0.132886 0.00000 -1.16019651e+00 1.09284852e+00 4.41359511e-04 2.04187562e+02 -1.54872191e+01 1.62844680e+02 9.18678243e-03 -2.61329276e-03 6.94016332e+01 -9.6759 -8.4147 -0.0003 -0.0001 0.0005 8.1401 77.0449 97.0248 132.4001 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 77.0383 97.0149 132.3936 149.4880 176.0810 183.3880 207.5341 216.6156 291.4868 316.2762 329.3900 335.3450 372.4586 425.2833 446.2324 483.8319 516.0191 549.1359 562.1386 583.7583 604.6395 679.2545 697.1088 744.3684 770.5435 779.6073 797.0512 866.9698 896.7306 907.3584 970.5322 975.2434 1010.5966 1023.1304 1044.4994 1052.3193 1074.3303 1101.3285 1117.2876 1181.3669 1196.1850 1264.0489 1277.7026 1283.8699 1360.4859 1372.6324 1391.8793 1396.4028 1397.9739 1420.1335 1450.0426 1465.0579 1471.1255 1473.2627 1476.7304 1482.3024 1491.7128 1498.0127 1569.0927 1606.4020 1608.4765 1628.7056 2960.2893 2977.6699 2979.5581 3030.3100 3049.8163 3054.8038 3090.1354 3100.0750 3120.8729 3127.5770 3147.3051 3168.8152 3521.2250 3.6919 2.6553 1.6923 1.7645 1.0816 1.1557 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