Gaussian 09 GINC-KIMIK2032 CBGUSER 000216090 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,12,6,5,8,4,7,11,9,3,2,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3/rA:26OONCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s3;s4;s5;s5;s6;s6;s3;s10;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27499.inp" -scrdir="/scratch/" chk=000216090.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 000216090 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 13 13 13 9 25 11 26 4 13 19 5 6 14 7 15 16 8 17 18 8 9 10 11 12 20 12 21 22 23 24 1.3721 0.9913 1.3739 0.9901 1.4856 1.4883 1.0266 1.5626 1.5647 1.1163 1.4972 1.1076 1.1049 1.4997 1.1044 1.1038 1.421 1.3876 1.384 1.429 1.4094 1.0867 1.3918 1.0862 1.1029 1.1 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 4 4 13 3 3 3 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 8 6 6 7 1 1 7 8 8 12 2 2 9 10 10 11 3 3 3 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 25 26 13 19 19 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 9 9 7 10 10 7 11 11 12 20 20 9 12 12 11 21 21 22 23 24 23 24 24 110.9091 111.1534 113.1832 110.3614 109.6127 108.2808 114.8771 108.258 106.5005 109.4893 109.3414 105.3827 111.3197 110.1358 112.0673 111.7926 106.2298 105.6027 110.8067 112.0639 111.1371 111.3434 105.991 111.5556 128.6963 119.7481 110.8845 127.7517 121.3638 125.2651 115.9888 118.746 119.262 121.159 119.579 115.3704 123.6622 120.9673 119.9127 119.6152 120.4721 108.5257 115.0518 109.5916 108.3261 106.8982 108.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 25 25 26 26 13 13 13 19 19 19 4 4 4 19 19 19 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 4 4 15 15 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 8 8 20 20 2 2 9 9 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 11 9 12 5 6 14 5 6 14 22 23 24 22 23 24 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 1 11 1 11 12 20 12 20 2 12 2 12 11 21 11 21 10 21 10 21 0.8043 -179.2604 -179.9332 0.0728 170.1061 -71.0193 51.4876 -66.6352 52.2394 174.7463 -178.1918 60.2967 -61.7901 58.1376 -63.3739 174.5393 121.423 -0.2893 -117.8477 -2.6272 -124.3395 118.1021 -120.7429 117.5449 -0.0135 -117.2577 122.3023 4.137 2.6077 -117.8322 124.0025 120.8207 0.3808 -117.7845 1.7184 -178.282 122.9447 -57.0557 -117.9195 62.0801 -1.6412 178.3667 118.5823 -61.4098 -123.5016 56.5063 -0.0496 179.9431 179.9508 -0.0565 0.0083 -179.9254 -179.9922 0.0741 179.9909 0.0324 -0.0005 -179.959 0.0282 -179.9777 179.9679 -0.0379 0.0375 -179.9615 179.9966 -0.0023 179.9751 -0.0259 -0.0185 179.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5110 LenP2D= 17666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.53D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00459 0.00578 0.01072 0.01346 0.01580 0.01667 0.01912 0.02002 0.02034 0.02036 0.02050 0.02080 0.02153 0.02170 0.03180 0.04038 0.04860 0.05206 0.05501 0.06038 0.06623 0.06847 0.07359 0.07982 0.08068 0.08212 0.09401 0.12005 0.13412 0.15243 0.15981 0.16003 0.16027 0.16031 0.16102 0.16594 0.19558 0.21678 0.22779 0.23184 0.23539 0.24682 0.25009 0.25211 0.25833 0.26171 0.30804 0.31436 0.32144 0.32880 0.32914 0.33173 0.33242 0.33346 0.33402 0.33417 0.33919 0.34265 0.35230 0.35463 0.37336 0.38330 0.41625 0.43505 0.45695 0.46645 0.49079 0.49336 0.49502 0.50027 0.50497 RFO step: Lambda=-2.97364701D-08. 1 2 3 0.00229453 0.00000205 0.00000000 0.00000394 0.00000376 0.00000376 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.65585 1.87137 2.65689 1.87019 2.79716 2.78550 1.94660 2.95608 2.98055 2.08960 2.87785 2.09203 2.09525 2.87725 2.09692 2.09018 2.68200 2.66048 2.65734 2.69132 2.67881 2.06924 2.67254 2.07562 2.08710 2.11120 2.09053 1.91364 1.91880 2.02079 1.94010 1.96252 1.90796 2.00213 1.86515 1.81276 1.94203 1.93497 1.80440 1.90688 1.92836 2.00677 1.93540 1.88121 1.80737 1.92572 1.95310 1.93069 1.98151 1.86641 1.93313 2.23556 2.11434 1.91526 2.26935 2.09845 2.15416 2.05608 2.07295 2.07519 2.11460 2.09340 2.04263 2.14862 2.09193 2.11347 2.09286 2.07686 1.90921 2.01094 1.90755 1.88087 1.87651 1.87412 0.02998 -3.11102 3.13975 -0.00050 3.01717 -1.23869 0.91355 -0.99862 1.02870 -3.10224 -3.12084 1.04082 -1.07061 0.90579 -1.21573 2.95602 1.65939 -0.48533 -2.55214 -0.48521 -2.62992 1.58645 -2.56781 1.57065 -0.49616 -1.58938 2.62725 0.55137 0.49198 -1.57457 2.63273 2.57940 0.51286 -1.56303 0.30860 -2.85193 2.38556 -0.77496 -1.75818 1.36448 -0.31855 2.84042 1.74455 -1.37967 -2.44034 0.71863 0.00792 3.13411 -3.11627 0.00993 0.01079 -3.13140 3.13170 -0.01049 3.11864 -0.02231 -0.00402 3.13821 0.00613 -3.13676 -3.13490 0.00540 -0.00097 3.13787 3.13999 -0.00435 3.14048 0.00162 0.00027 -3.13859 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 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-0.00009 0.00004 0.00006 -0.00007 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00008 -0.00004 -0.00006 -0.00002 0.00007 -0.00014 0.00042 -0.00016 -0.00017 0.00037 -0.00018 0.00006 -0.00026 0.00018 -0.00014 0.00039 0.00015 -0.00025 0.00008 -0.00029 -0.00007 0.00022 -0.00021 -0.00001 0.00018 -0.00015 -0.00003 -0.00008 0.00004 0.00004 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00003 0.00002 -0.00008 -0.00008 -0.00001 -0.00001 -0.00018 0.00038 0.00010 -0.00038 0.00018 -0.00010 0.00014 0.00014 0.00014 0.00033 0.00033 0.00033 0.00289 0.00307 0.00332 0.00257 0.00276 0.00301 0.00260 0.00279 0.00304 -0.00289 -0.00328 -0.00313 -0.00260 -0.00299 -0.00284 -0.00263 -0.00302 -0.00287 -0.00162 -0.00148 -0.00173 -0.00159 -0.00198 -0.00184 0.00167 0.00157 0.00211 0.00200 0.00188 0.00177 -0.00004 0.00005 -0.00016 -0.00007 -0.00009 -0.00008 0.00006 0.00007 0.00014 0.00016 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00010 0.00002 -0.00001 0.00005 -0.00009 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00014 -0.00009 -0.00003 -0.00006 -0.00004 0.00006 0.00006 0.00001 0.00000 0.00002 0.00002 0.00008 -0.00014 0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00004 0.00036 0.00034 -0.00007 -0.00006 0.00045 0.00047 0.00042 0.00019 0.00021 0.00015 -0.00006 -0.00009 -0.00011 0.00023 0.00019 0.00018 0.00007 -0.00002 -0.00008 0.00013 0.00003 -0.00002 0.00004 -0.00006 -0.00011 -0.00003 0.00005 0.00003 -0.00006 0.00002 0.00000 0.00006 0.00014 0.00012 -0.00019 -0.00018 -0.00012 -0.00012 -0.00015 -0.00014 -0.00005 0.00003 -0.00011 -0.00003 -0.00008 0.00000 0.00014 0.00008 0.00014 0.00007 -0.00008 -0.00006 -0.00007 -0.00005 -0.00010 -0.00007 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00007 -0.00002 0.00005 -0.00001 0.00006 0.00000 0.00004 0.00001 0.00003 0.00000 0.00013 0.00006 0.00002 0.00017 0.00005 -0.00002 -0.00007 0.00003 -0.00003 -0.00003 -0.00004 0.00004 -0.00008 0.00005 0.00006 -0.00008 -0.00006 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00008 -0.00018 -0.00015 -0.00006 0.00000 -0.00018 0.00050 -0.00010 -0.00016 0.00038 -0.00016 0.00007 -0.00019 0.00004 -0.00012 0.00038 0.00014 -0.00024 0.00003 -0.00023 -0.00005 0.00022 -0.00021 -0.00001 0.00023 -0.00019 -0.00004 -0.00008 0.00004 0.00003 0.00004 -0.00004 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00008 -0.00001 -0.00007 0.00008 0.00003 0.00006 0.00028 0.00025 -0.00008 -0.00008 0.00026 0.00085 0.00052 -0.00020 0.00039 0.00006 0.00009 0.00004 0.00003 0.00057 0.00052 0.00051 0.00296 0.00305 0.00325 0.00270 0.00279 0.00299 0.00264 0.00273 0.00293 -0.00293 -0.00323 -0.00310 -0.00266 -0.00296 -0.00284 -0.00257 -0.00287 -0.00275 -0.00180 -0.00166 -0.00185 -0.00171 -0.00212 -0.00198 0.00162 0.00159 0.00200 0.00197 0.00179 0.00177 0.00010 0.00012 -0.00003 -0.00001 -0.00017 -0.00014 -0.00001 0.00002 0.00004 0.00008 0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00004 0.00003 -0.00003 2.65589 1.87138 2.65692 1.87019 2.79730 2.78556 1.94662 2.95625 2.98060 2.08959 2.87778 2.09206 2.09522 2.87721 2.09688 2.09022 2.68192 2.66054 2.65740 2.69125 2.67874 2.06924 2.67256 2.07562 2.08710 2.11115 2.09050 1.91362 1.91877 2.02071 1.93992 1.96237 1.90790 2.00213 1.86498 1.81326 1.94193 1.93481 1.80478 1.90671 1.92844 2.00658 1.93543 1.88109 1.80774 1.92585 1.95286 1.93072 1.98128 1.86636 1.93335 2.23535 2.11433 1.91549 2.26915 2.09842 2.15408 2.05612 2.07298 2.07523 2.11456 2.09340 2.04269 2.14859 2.09191 2.11346 2.09288 2.07684 1.90913 2.01093 1.90748 1.88095 1.87654 1.87417 0.03027 -3.11077 3.13966 -0.00058 3.01743 -1.23784 0.91407 -0.99882 1.02909 -3.10218 -3.12075 1.04087 -1.07058 0.90636 -1.21521 2.95653 1.66235 -0.48228 -2.54889 -0.48251 -2.62714 1.58944 -2.56517 1.57339 -0.49322 -1.59231 2.62403 0.54827 0.48932 -1.57753 2.62990 2.57683 0.50998 -1.56577 0.30679 -2.85359 2.38371 -0.77667 -1.76030 1.36250 -0.31693 2.84201 1.74655 -1.37769 -2.43855 0.72039 0.00802 3.13423 -3.11630 0.00992 0.01062 -3.13154 3.13168 -0.01047 3.11868 -0.02223 -0.00402 3.13826 0.00614 -3.13675 -3.13492 0.00537 -0.00099 3.13791 3.13993 -0.00436 3.14050 0.00158 0.00030 -3.13862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.008646 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.882425e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 13 13 13 9 25 11 26 4 13 19 5 6 14 7 15 16 8 17 18 8 9 10 11 12 20 12 21 22 23 24 1.4054 0.9903 1.406 0.9897 1.4802 1.474 1.0301 1.5643 1.5772 1.1058 1.5229 1.1071 1.1088 1.5226 1.1096 1.1061 1.4193 1.4079 1.4062 1.4242 1.4176 1.095 1.4142 1.0984 1.1044 1.1172 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 11 4 4 13 3 3 3 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 8 6 6 7 1 1 7 8 8 12 2 2 9 10 10 11 3 3 3 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 25 26 13 19 19 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 9 9 7 10 10 7 11 11 12 20 20 9 12 12 11 21 21 22 23 24 23 24 24 109.6434 109.9389 115.7826 111.1596 112.4442 109.3179 114.7133 106.8655 103.8634 111.2703 110.8656 103.3843 109.2559 110.4871 114.9794 110.8901 107.7856 103.5545 110.3354 111.9041 110.6204 113.5322 106.9376 110.7605 128.088 121.1427 109.7363 130.024 120.2325 123.4242 117.8047 118.7711 118.8996 121.1575 119.9429 117.0342 123.107 119.8587 121.0928 119.9119 118.9951 109.3895 115.2183 109.2947 107.7661 107.5159 107.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 25 25 26 26 13 13 13 19 19 19 4 4 4 19 19 19 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 4 4 15 15 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 8 8 20 20 2 2 9 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 11 11 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,6,5,8,4,7,11,9,3,2,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3/rA:26OONCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s3;s4;s5;s5;s6;s6;s3;s10;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618985 0.000000 5.389677 6.995195 0.000000 4.586041 6.066772 1.485583 0.000000 3.116200 4.968291 2.470803 1.562571 0.000000 4.855351 5.635756 2.571167 1.564688 2.505737 0.000000 2.450813 3.640197 3.475811 2.434042 1.497241 2.405759 0.000000 3.723446 4.151913 3.522704 2.441210 2.413383 1.499666 1.421021 0.000000 1.372116 2.369030 4.743621 3.798468 2.600909 3.712379 1.387558 2.429266 0.000000 4.198482 3.708366 4.800849 3.798277 3.724410 2.589621 2.445849 1.384049 2.829960 0.000000 2.375556 1.373924 5.773197 4.797485 3.863800 4.269012 2.423775 2.779980 1.429034 2.424858 0.000000 3.665016 2.438185 5.798978 4.800782 4.296483 3.844520 2.812605 2.410168 2.454820 1.409379 1.391821 0.000000 6.825441 8.284273 1.488296 2.482498 3.825499 3.174073 4.749064 4.474338 6.082779 5.638855 6.999516 6.816143 0.000000 5.202255 6.767867 2.119488 1.116311 2.202656 2.202587 3.191180 3.196857 4.503991 4.500515 5.521641 5.522927 2.655497 0.000000 3.147761 5.246901 2.460582 2.219622 1.107554 3.296671 2.171272 3.194850 2.958102 4.433293 4.285373 4.874672 3.935050 2.939549 0.000000 3.202084 5.269416 3.199352 2.202511 1.104885 3.239193 2.165825 3.157774 2.980775 4.400179 4.293974 4.860594 4.424586 2.315408 1.769600 0.000000 5.541053 6.174772 3.322015 2.212621 3.243254 1.104426 3.148660 2.159459 4.383236 2.952362 4.820087 4.255080 3.593248 2.326821 4.171814 3.705624 0.000000 5.580199 6.186025 2.625808 2.228042 3.298008 1.103803 3.181954 2.161555 4.411501 2.927211 4.829174 4.242544 2.927584 2.945922 3.851159 4.168828 1.763466 0.000000 5.245968 6.679801 1.026595 2.078975 2.727188 2.742824 3.424763 3.437193 4.570671 4.580576 5.495639 5.502613 2.072346 2.981492 2.499558 3.666550 3.688552 2.536412 0.000000 5.284659 4.594583 5.249510 4.326304 4.569618 2.875861 3.436228 2.157030 3.916607 1.086655 3.405516 2.163133 5.840273 4.953716 5.303256 5.259986 2.994812 2.944367 5.030975 0.000000 4.531309 2.712153 6.796158 5.822095 5.381274 4.742392 3.898804 3.392405 3.441453 2.163146 2.156459 1.086199 7.741571 6.525757 5.945950 5.930539 5.050321 5.027816 6.456143 2.482548 0.000000 7.463166 8.994029 2.115318 3.418637 4.577973 4.149295 5.544106 5.354861 6.812250 6.489714 7.753598 7.617882 1.102928 3.661660 4.449738 5.206058 4.653988 3.764274 2.393320 6.692192 8.533126 0.000000 7.191861 8.332266 2.193503 2.820531 4.292212 2.934716 4.926032 4.330225 6.273650 5.313545 6.998425 6.597994 1.099997 3.044523 4.562756 4.973817 3.209390 2.413529 2.519581 5.316845 7.430677 1.785883 0.000000 7.209547 8.799953 2.128770 2.751481 4.102981 3.611832 5.176079 4.969935 6.529867 6.187399 7.516337 7.374029 1.102729 2.454133 4.326189 4.444541 3.774471 3.605217 2.977624 6.397494 8.322742 1.771867 1.783656 0.000000 0.991274 3.607574 4.930257 4.234428 2.678742 4.820255 2.535509 3.942098 1.958612 4.694348 3.227775 4.405945 6.386597 4.775664 2.536706 2.617439 5.528914 5.573582 4.883257 5.769674 5.353426 6.975766 6.887561 6.698868 0.000000 3.606924 0.990051 7.700409 6.758027 5.786447 6.138221 4.378992 4.638972 3.224315 3.911654 1.962041 2.513698 8.921294 7.465437 6.115735 6.130425 6.607597 6.609476 7.346425 4.627008 2.363513 9.644531 8.868023 9.468539 4.593728 0.000000 1.8385367 0.4591140 0.3828816 -9.93171 -9.90881 -9.90025 -9.89953 -9.89685 -9.89556 -9.89188 -9.89039 -0.98318 -0.96433 -0.82646 -0.78274 -0.72523 -0.68308 -0.64577 -0.63597 -0.59542 -0.56016 -0.54357 -0.52437 -0.49141 -0.47369 -0.44083 -0.42756 -0.40789 -0.39877 -0.38714 -0.37862 -0.36941 -0.35950 -0.34487 -0.34013 -0.32334 -0.31775 -0.31185 -0.30361 -0.30235 -0.29702 -0.28194 -0.26529 -0.19828 -0.17277 -0.16768 -0.02029 -0.01033 0.02297 0.04512 0.06788 0.08997 0.10063 0.10373 0.11355 0.11606 0.12652 0.13800 0.14603 0.15521 0.16009 0.16460 0.17454 0.19289 0.19690 0.20636 0.21277 0.22399 0.23240 0.25045 0.25977 0.26855 0.28112 0.28601 0.30392 0.30801 0.31614 0.31728 0.32566 0.33743 0.34350 0.35210 0.37877 0.38092 0.38564 0.39858 0.40405 0.41045 0.42355 0.43067 0.43677 0.44541 0.45980 0.46383 0.48657 0.50187 0.50630 0.52409 0.53870 0.56046 0.57804 0.58523 0.61472 0.62491 0.65685 0.68873 0.69652 0.71909 0.74151 0.75757 0.76796 0.79405 0.80294 0.84094 0.85998 0.89286 0.90748 0.93252 0.95589 0.97372 0.98462 0.99093 1.00821 1.01997 1.03670 1.07817 1.09694 1.10905 1.11025 1.14694 1.15436 1.18045 1.18673 1.20577 1.21082 1.37676 1.40677 1.50756 1.53523 1.73029 1.75666 22.28972 22.53486 22.57225 22.58964 22.60400 22.64197 22.68132 22.70767 22.74428 22.82540 31.50909 41.52965 41.53515 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13228 0.85944 0.94999 0.88919 1.17003 0.99042 1.30644 0.37031 0.21109 0.51072 1.13227 0.85945 0.94891 0.88960 1.00047 1.16457 1.30341 0.22738 0.36381 0.51220 1.15945 0.83090 0.84445 0.75582 0.90491 1.20087 0.91551 0.08758 0.46749 0.12691 1.17443 0.81408 0.73206 0.57741 0.84697 0.85173 0.86480 0.06340 0.05282 0.13805 1.17424 0.81413 0.72184 0.66285 0.86134 0.90374 0.92426 0.10269 0.18477 0.26371 1.17424 0.81413 0.72274 0.65022 0.88071 0.88609 0.92311 0.14278 0.14431 0.25317 1.17428 0.81385 0.74770 0.37737 0.90080 0.91117 0.81895 -0.04751 -0.05520 0.23145 1.17435 0.81383 0.75524 0.38596 0.90038 0.91207 0.79678 -0.07058 -0.18575 0.19245 1.17430 0.81389 0.76546 0.31629 0.94752 0.78022 0.85524 0.12394 0.03766 0.19772 1.17430 0.81408 0.74557 0.53224 0.90598 0.94109 0.80018 0.08751 0.18571 0.24359 1.17435 0.81398 0.77255 0.28706 0.77755 0.95043 0.84041 0.00709 0.00689 0.19869 1.17428 0.81414 0.74319 0.51834 0.92570 0.90505 0.82418 0.15225 0.06046 0.27234 1.17427 0.81439 0.73422 0.68425 0.82727 0.91356 0.94171 0.12127 0.20222 0.23919 0.51657 0.24948 0.50942 0.23900 0.51351 0.24884 0.51346 0.25893 0.51241 0.26559 0.50881 0.23939 0.52037 0.23704 0.51848 0.25828 0.51355 0.25862 0.51842 0.27872 0.51396 0.25845 0.48378 0.14919 0.48514 0.16244 1.6372 -2.0511 0.4024 2.6551 -73.9667 -72.6886 -77.5603 6.4372 0.6350 2.3084 0.7718 2.0499 -2.8218 6.4372 0.6350 2.3084 -41.9446 -6.4310 0.1358 -16.0102 -68.3315 -3.6049 5.1373 -1.2806 3.0395 -4.7377 -2530.0551 -634.1817 -179.7603 114.0318 -59.8511 -31.5837 28.3766 -92.9148 33.5232 -642.9964 -486.2569 -156.8041 54.2696 -26.1726 -3.9875 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,6,5,8,4,7,11,9,3,2,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3/rA:26OONCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s3;s4;s5;s5;s6;s6;s3;s10;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.718826 0.000000 5.045656 6.570253 0.000000 4.550721 6.094547 1.480196 0.000000 3.121575 5.047537 2.483933 1.564289 0.000000 4.877164 5.732464 2.575030 1.577240 2.473265 0.000000 2.477314 3.700600 3.209899 2.422619 1.522892 2.406650 0.000000 3.768833 4.232701 3.254276 2.435482 2.421928 1.522573 1.419256 0.000000 1.405416 2.413563 4.389493 3.789112 2.635615 3.747289 1.407867 2.462341 0.000000 4.259969 3.769978 4.451566 3.805921 3.751988 2.655087 2.449789 1.406203 2.855444 0.000000 2.422976 1.405966 5.342471 4.790888 3.896831 4.332663 2.437319 2.827574 1.424188 2.465813 0.000000 3.721434 2.479710 5.357455 4.786411 4.316152 3.901346 2.805930 2.431790 2.456410 1.417564 1.414247 0.000000 6.501504 7.851312 1.474022 2.502347 3.846122 3.210459 4.525766 4.234759 5.758031 5.291769 6.579700 6.372558 0.000000 5.339018 7.046101 2.088885 1.105771 2.219172 2.225491 3.345734 3.356454 4.697157 4.716068 5.754655 5.751293 2.670093 0.000000 3.044881 5.306222 2.512501 2.194264 1.107054 3.398769 2.229053 3.305064 2.969696 4.558774 4.326701 4.955148 3.940057 2.754109 0.000000 3.391433 5.432052 3.377183 2.211432 1.108760 2.983887 2.180074 3.034673 3.097809 4.311433 4.361022 4.835115 4.610808 2.407714 1.790192 0.000000 5.388053 6.219553 3.462928 2.221579 2.977543 1.109643 3.011242 2.177049 4.293453 3.122933 4.842915 4.365822 3.958546 2.414695 4.014485 3.094840 0.000000 5.748020 6.363605 2.704754 2.238909 3.416659 1.106077 3.294474 2.210526 4.560039 2.961840 4.967178 4.315908 2.864458 2.790411 4.200327 4.031949 1.780404 0.000000 4.644955 5.931407 1.030098 2.086348 2.679721 2.804063 2.967907 3.034174 3.947316 4.040167 4.766007 4.794707 2.096003 2.965712 2.622148 3.737178 3.850500 2.869915 0.000000 5.354647 4.656991 4.945772 4.353995 4.605427 2.960881 3.449866 2.183981 3.950377 1.094997 3.453312 2.181297 5.521633 5.172910 5.456635 5.141969 3.290567 2.927118 4.584531 0.000000 4.592218 2.723272 6.341911 5.823245 5.413679 4.823323 3.904230 3.429496 3.445942 2.183750 2.170819 1.098370 7.268673 6.781744 6.040619 5.913625 5.229477 5.102853 5.730362 2.511844 0.000000 6.976867 8.307064 2.115061 3.436735 4.594549 4.180558 5.222397 5.019996 6.324120 5.981380 7.116382 6.958453 1.104446 3.674992 4.474768 5.442375 5.010815 3.770655 2.399642 6.215060 7.812110 0.000000 6.922163 7.936765 2.196393 2.857287 4.319653 2.984160 4.727413 4.095679 5.987185 4.960539 6.612413 6.167047 1.117197 3.080427 4.638636 5.067205 3.672920 2.286303 2.598069 4.974912 6.967086 1.794694 0.000000 7.042347 8.604286 2.115223 2.774711 4.146622 3.651077 5.086835 4.868212 6.383483 6.031432 7.316588 7.156516 1.106258 2.477305 4.239106 4.695926 4.152663 3.425286 2.989346 6.260166 8.092940 1.782993 1.791717 0.000000 0.990286 3.701752 4.629163 4.152973 2.640569 4.777990 2.525667 3.936511 1.972709 4.711068 3.252421 4.426324 6.102466 4.821020 2.344099 2.830796 5.274586 5.691459 4.372974 5.793223 5.384096 6.576933 6.650909 6.531761 0.000000 3.702618 0.989660 7.221110 6.757897 5.841575 6.209955 4.410151 4.687557 3.248238 3.937928 1.976151 2.528747 8.419436 7.729728 6.172746 6.245451 6.670113 6.738133 6.541925 4.652383 2.347066 8.866831 8.395811 9.220073 4.680873 0.000000 1.5937302 0.4873781 0.4152740 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5139 LenP2D= 17775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.91D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.019103002493 -593.087647937829 -0.068544935336 -593.251486427186 -0.163838489357 -593.260642752632 -0.009156325446 -593.267984311900 -0.007341559267 -593.269073625232 -0.001089313332 -593.269105590543 -0.000031965311 -593.269110356398 -0.000004765856 -593.268962781513 0.000147574885 -593.268962827472 -0.000000045959 -593.268962941236 -0.000000113764 -593.268962999725 -0.000000058490 -593.268963004960 -0.000000005235 -593.268963005002 -0.000000000042 -593.268963005030 -0.000000000028 -593.268963005041 -0.000000000010 -593.268963005 16 5.908432933814e+02 -2.961118545845e+03 9.887524882287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44125466e-01 -8.06984016e-01 1.58306971e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002480508 0.025609784 -0.002825205 -0.024683600 0.004755740 -0.005685186 0.011427445 -0.004241433 0.011561867 0.003752560 0.007278421 -0.003916389 -0.001782800 0.008262015 0.002972220 0.004271632 -0.004254300 0.007076508 0.004176143 -0.014171567 0.003129315 0.004583568 0.010270098 -0.000101837 -0.008950853 -0.018892111 -0.000458032 -0.006433993 -0.009683791 -0.000904226 0.011124134 0.008670201 0.001453153 0.005185047 -0.006426726 0.001719771 -0.000099929 0.011952082 -0.005197901 0.000876219 -0.000438338 -0.008363292 0.004598057 -0.000751688 0.000168980 -0.000174229 0.002211633 0.001627793 0.000280218 -0.001507423 0.001921196 0.003386397 -0.000343084 -0.002181900 -0.003835444 0.001029749 -0.004208213 0.001947858 -0.005514491 0.000944267 -0.006553182 -0.004492489 -0.000964114 0.001372184 -0.000904061 -0.001046150 -0.000721235 -0.009316737 0.001433881 -0.000684851 0.000656311 0.001827464 -0.001343044 -0.000717112 -0.000075924 0.000762207 0.000959316 0.000091952 0.025609784 0.006785997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.276246579339 -593.276346354309 -0.000099774970 -593.276345596602 0.000000757706 -593.276440787418 -0.000095190816 -593.276441049902 -0.000000262484 -593.276440978727 0.000000071175 -593.276441098465 -0.000000119738 -593.276441101259 -0.000000002794 -593.276441101590 -0.000000000331 -593.276441101602 -0.000000000013 -593.276441101612 -0.000000000010 -593.276441102 11 5.903907569657e+02 -2.960927531494e+03 9.888758892371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.786269 -18.785411 -13.979288 -9.962032 -9.960910 -9.933860 -9.911819 -9.907166 -9.905849 -9.905840 -9.903518 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-0.00725 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13233 0.85941 0.95180 0.89806 1.17093 0.97914 1.29849 0.37639 0.22492 0.50627 1.13232 0.85941 0.95135 0.89921 1.02460 1.14955 1.27467 0.27203 0.35434 0.49176 1.15936 0.83102 0.83533 0.74265 0.92334 1.20340 0.91827 0.08563 0.45548 0.14603 1.17444 0.81410 0.73299 0.57949 0.88123 0.85118 0.82724 0.12021 0.05480 0.09081 1.17427 0.81414 0.72104 0.67167 0.85469 0.89958 0.92228 0.10153 0.16835 0.25931 1.17428 0.81414 0.72100 0.66291 0.86835 0.88966 0.91331 0.14471 0.16333 0.22436 1.17432 0.81391 0.74486 0.40904 0.88553 0.90750 0.82005 -0.02558 -0.06223 0.20266 1.17437 0.81390 0.75244 0.40884 0.88417 0.91102 0.79819 -0.02853 -0.22575 0.15695 1.17436 0.81390 0.76222 0.36536 0.93005 0.77048 0.85751 0.13192 0.02663 0.19883 1.17434 0.81410 0.74507 0.55449 0.88756 0.93640 0.80323 0.11551 0.18675 0.24116 1.17440 0.81400 0.76974 0.32198 0.77408 0.94300 0.82838 0.02578 -0.00500 0.18398 1.17433 0.81416 0.74373 0.53168 0.90849 0.89582 0.82698 0.15645 0.05193 0.25824 1.17428 0.81443 0.73388 0.68136 0.82416 0.90515 0.94712 0.11518 0.20000 0.24020 0.51955 0.25424 0.50901 0.25103 0.50996 0.25011 0.50961 0.26750 0.51173 0.26562 0.50349 0.22834 0.51610 0.24387 0.51345 0.27120 0.51258 0.26052 0.51221 0.29622 0.51284 0.26313 0.48500 0.15351 0.48639 0.16253 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.397729 -0.409239 -0.300495 -0.126492 -0.586856 -0.576038 0.129939 0.354402 -0.031257 -0.458604 0.169669 -0.361801 -0.635761 0.226216 0.239959 0.239932 0.222894 0.222649 0.268172 0.240031 0.215341 0.226899 0.191564 0.224037 0.361487 0.351079 0.00000 7.01365002e-01 -8.30549746e-01 3.05578626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7827 -2.1110 0.7767 2.8702 -75.5675 -72.5066 -77.3042 7.7514 1.9337 4.6924 -0.4414 2.6195 -2.1781 7.7514 1.9337 4.6924 -37.5252 -7.2981 3.1038 -14.9728 -61.2364 -7.3250 -0.5978 -4.4918 5.3770 -10.1137 -2331.1145 -639.5895 -298.0099 117.9348 -67.9455 -10.1582 24.7096 -126.8956 27.7368 -583.7468 -451.1369 -181.8895 71.7510 -34.5599 7.6042 0 -593.2764411 5.693E-9 1.395E-5 -0.3281453,1.9475302,-1.6193849,5.763007,1.4376563,3.4886554 C01 [X(C10H13N1O2)] 0.701365 -0.8305497 0.3055786 @ -0.000005442 0.000013557 0.000006630 -0.000008342 0.000002962 -0.000002652 0.000024951 0.000024238 -0.000015719 -0.000013469 -0.000018917 0.000066139 0.000009498 0.000022491 -0.000034036 0.000025035 -0.000009527 -0.000023890 -0.000010451 -0.000007923 0.000015833 -0.000006877 0.000010573 0.000015857 -0.000013096 -0.000016543 -0.000006234 -0.000022391 0.000001132 -0.000002993 0.000015972 0.000019027 0.000003517 0.000011220 -0.000008904 0.000005820 0.000017619 -0.000037726 0.000009109 -0.000001284 -0.000000809 -0.000004909 0.000000953 -0.000002963 -0.000009358 -0.000000212 -0.000000367 -0.000010257 -0.000001001 0.000000258 -0.000002813 -0.000002912 -0.000000981 -0.000007290 -0.000005837 -0.000008193 0.000006847 -0.000001283 0.000003597 0.000004941 -0.000004795 0.000006011 0.000000545 -0.000006152 0.000001600 -0.000000677 -0.000007027 0.000006107 -0.000001793 -0.000005260 -0.000002166 -0.000002406 0.000009956 0.000000740 -0.000009258 0.000000628 0.000002728 -0.000000954 166.11249999999995 AuxInfo=1/0/N:13,10,12,6,5,8,4,7,11,9,3,2,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3/rA:26OONCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s3;s4;s5;s5;s6;s6;s3;s10;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216090 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,10,12,6,5,8,4,7,11,9,3,2,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3/rA:26OONCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s3;s4;s5;s5;s6;s6;s3;s10;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31187.inp" -scrdir="/scratch/" chk=000216090-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 000216090 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000148 0.000045 0.022807 0.009290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.3844756521 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,6,5,8,4,7,11,9,3,2,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3/rA:26OONCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s3;s4;s5;s5;s6;s6;s3;s10;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.718826 0.000000 5.045656 6.570253 0.000000 4.550721 6.094547 1.480195 0.000000 3.121575 5.047537 2.483933 1.564289 0.000000 4.877164 5.732465 2.575029 1.577239 2.473264 0.000000 2.477314 3.700600 3.209898 2.422619 1.522891 2.406649 0.000000 3.768833 4.232702 3.254275 2.435482 2.421927 1.522573 1.419255 0.000000 1.405415 2.413563 4.389493 3.789112 2.635615 3.747290 1.407868 2.462341 0.000000 4.259968 3.769978 4.451566 3.805920 3.751987 2.655088 2.449788 1.406203 2.855444 0.000000 2.422975 1.405966 5.342471 4.790887 3.896830 4.332663 2.437319 2.827574 1.424187 2.465812 0.000000 3.721434 2.479711 5.357454 4.786411 4.316151 3.901347 2.805929 2.431790 2.456410 1.417564 1.414247 0.000000 6.501504 7.851312 1.474022 2.502347 3.846122 3.210458 4.525765 4.234759 5.758031 5.291769 6.579700 6.372558 0.000000 5.339019 7.046101 2.088885 1.105772 2.219172 2.225490 3.345734 3.356454 4.697157 4.716067 5.754655 5.751293 2.670093 0.000000 3.044882 5.306223 2.512500 2.194264 1.107055 3.398769 2.229053 3.305064 2.969697 4.558774 4.326702 4.955148 3.940057 2.754109 0.000000 3.391434 5.432052 3.377183 2.211433 1.108761 2.983887 2.180075 3.034674 3.097810 4.311434 4.361023 4.835116 4.610808 2.407714 1.790192 0.000000 5.388053 6.219553 3.462928 2.221579 2.977542 1.109642 3.011241 2.177048 4.293453 3.122932 4.842914 4.365821 3.958546 2.414695 4.014485 3.094841 0.000000 5.748020 6.363606 2.704754 2.238909 3.416660 1.106077 3.294474 2.210527 4.560040 2.961841 4.967178 4.315909 2.864458 2.790411 4.200327 4.031950 1.780404 0.000000 4.644955 5.931408 1.030098 2.086348 2.679722 2.804063 2.967907 3.034174 3.947316 4.040167 4.766006 4.794706 2.096003 2.965712 2.622148 3.737178 3.850500 2.869916 0.000000 5.354647 4.656991 4.945772 4.353995 4.605426 2.960881 3.449865 2.183981 3.950377 1.094997 3.453312 2.181297 5.521633 5.172909 5.456635 5.141969 3.290566 2.927118 4.584531 0.000000 4.592218 2.723272 6.341911 5.823245 5.413679 4.823323 3.904230 3.429497 3.445942 2.183751 2.170819 1.098371 7.268673 6.781744 6.040620 5.913626 5.229476 5.102854 5.730363 2.511845 0.000000 6.976867 8.307064 2.115061 3.436734 4.594550 4.180558 5.222397 5.019996 6.324121 5.981380 7.116382 6.958452 1.104446 3.674992 4.474768 5.442375 5.010815 3.770655 2.399642 6.215060 7.812110 0.000000 6.922163 7.936765 2.196394 2.857287 4.319653 2.984160 4.727412 4.095679 5.987185 4.960539 6.612412 6.167046 1.117197 3.080426 4.638636 5.067206 3.672920 2.286303 2.598069 4.974913 6.967086 1.794694 0.000000 7.042347 8.604286 2.115223 2.774711 4.146622 3.651076 5.086834 4.868212 6.383483 6.031431 7.316588 7.156515 1.106258 2.477305 4.239105 4.695925 4.152663 3.425286 2.989346 6.260166 8.092940 1.782993 1.791716 0.000000 0.990286 3.701752 4.629163 4.152972 2.640569 4.777990 2.525667 3.936511 1.972709 4.711067 3.252421 4.426324 6.102466 4.821020 2.344099 2.830796 5.274585 5.691460 4.372974 5.793222 5.384096 6.576932 6.650908 6.531760 0.000000 3.702617 0.989660 7.221109 6.757896 5.841575 6.209955 4.410151 4.687557 3.248238 3.937927 1.976151 2.528747 8.419435 7.729727 6.172746 6.245451 6.670112 6.738133 6.541925 4.652382 2.347066 8.866831 8.395811 9.220072 4.680873 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,10,12,6,5,8,4,7,11,9,3,2,1/CRV:2.3,3.3,6.3,8.3,9.3,10.3/rA:26OONCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6s7;s1s7;s8;s2s9;s10s11;s3;s4;s5;s5;s6;s6;s3;s10;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5937306 0.4873781 0.4152740 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= 5460 NPrTT= 27807 LenC2= 5139 LenP2D= 17775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.91D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.039024276465 -593.097636430926 -0.058612154462 -593.257275283407 -0.159638852480 -593.268403337182 -0.011128053776 -593.275384480450 -0.006981143268 -593.276380822525 -0.000996342075 -593.276414667569 -0.000033845044 -593.276420349453 -0.000005681884 -593.276408722016 0.000011627437 -593.276408713971 0.000000008045 -593.276408908405 -0.000000194434 -593.276408970236 -0.000000061831 -593.276408976383 -0.000000006147 -593.276408976460 -0.000000000077 -593.276408976489 -0.000000000029 -593.276408976492 -0.000000000003 -593.276408976 16 5.903909864672e+02 -2.960928184747e+03 9.888763136515e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.59D+02 9.03D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 7.12D+01 1.76D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.38D-01 5.13D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 1.08D-04 9.81D-04. 47 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 1.50D-08 1.12D-05. 5 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 7.24D-13 8.69D-08. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 5.10D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.228 -0.839 125.248 -11.918 2.053 77.731 265.333 13.709 256.379 -36.516 1.644 127.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1104.700S 2017-11-23T00:47:21.000+01:00 -18.78626 -18.78540 -13.97930 -9.96202 -9.96089 -9.93386 -9.91183 -9.90715 -9.90584 -9.90584 -9.90350 -9.89973 -9.89695 -0.97184 -0.95597 -0.82691 -0.78097 -0.72566 -0.68054 -0.64658 -0.63365 -0.59558 -0.55754 -0.54208 -0.52141 -0.48886 -0.47161 -0.44032 -0.42884 -0.40835 -0.40030 -0.38880 -0.37734 -0.37046 -0.35368 -0.34566 -0.34254 -0.32286 -0.31767 -0.30855 -0.30630 -0.30204 -0.29961 -0.28451 -0.26855 -0.20215 -0.17779 -0.16619 -0.02784 -0.01771 0.02214 0.04467 0.07325 0.08350 0.09974 0.10321 0.10704 0.11777 0.12245 0.13543 0.14330 0.14649 0.15864 0.16499 0.17509 0.18166 0.18499 0.19146 0.20041 0.21698 0.23565 0.23801 0.24541 0.24858 0.27816 0.28069 0.29694 0.30280 0.30899 0.31681 0.32410 0.33626 0.34228 0.36124 0.36455 0.37756 0.38140 0.39015 0.39724 0.40480 0.41678 0.42450 0.42778 0.44714 0.45441 0.46761 0.46976 0.50070 0.50793 0.52141 0.55439 0.57381 0.57624 0.58934 0.60859 0.62512 0.66318 0.68985 0.69733 0.71486 0.73003 0.75338 0.76607 0.78965 0.80260 0.84573 0.87394 0.88589 0.90531 0.92538 0.95001 0.96365 0.97496 1.00651 1.01346 1.02004 1.03942 1.07772 1.09500 1.11892 1.13387 1.13911 1.14195 1.15753 1.17838 1.18861 1.23758 1.35755 1.40078 1.43125 1.52169 1.72774 1.74298 22.28742 22.52481 22.57089 22.57689 22.59978 22.64390 22.67074 22.68583 22.71569 22.80618 31.50878 41.52688 41.52762 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.397776 -0.409267 -0.300430 -0.126665 -0.586939 -0.575999 0.129961 0.354524 -0.031213 -0.458676 0.169842 -0.361955 -0.635754 0.226270 0.239974 0.239976 0.222864 0.222631 0.268159 0.240019 0.215372 0.226899 0.191584 0.224050 0.361476 0.351073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.036300 -0.058195 -0.032270 0.099605 -0.106989 -0.130504 0.129961 0.354524 -0.031213 -0.218657 0.169842 -0.146583 0.006779 0.00000 7.32828844e-01 8.47284369e-01 -1.42779034e-01 1.57227988e+02 -8.38631262e-01 1.25247866e+02 -1.19184581e+01 2.05309682e+00 7.77313233e+01 -4.8520 -0.0011 -0.0007 -0.0006 5.0234 11.2275 50.6390 98.7016 116.0604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.5714 98.6922 116.0438 138.7180 213.6495 232.5349 249.2429 270.9376 297.3427 320.7626 330.6989 349.1145 353.9756 435.0277 472.0847 491.9360 502.2143 562.1284 583.7204 620.1980 658.3175 711.7174 746.4680 755.8886 784.5940 851.6730 879.6442 898.0866 905.5009 918.4012 988.2026 1009.3285 1035.0923 1098.1102 1119.8563 1133.3892 1137.4825 1141.2751 1149.9468 1166.0875 1195.5490 1237.4089 1241.3841 1259.7806 1277.8326 1303.2325 1310.2629 1336.1697 1406.7772 1434.5838 1445.8270 1448.5836 1455.7402 1460.2741 1471.2400 1494.8885 1504.4439 1596.7059 1638.5550 2879.0135 2967.4725 2969.7587 3012.2300 3023.9687 3030.7999 3037.0785 3074.4532 3109.7710 3147.7439 3434.1192 3568.5356 3577.7617 3.8872 3.3569 2.5003 3.0347 1.3853 4.3728 3.7405 2.1118 5.7238 1.7320 1.1387 2.2166 1.7607 3.3763 4.4821 4.0374 3.7104 3.7951 4.0699 2.6686 2.3716 4.4266 6.2163 3.8215 1.5322 1.9070 2.0306 1.7046 2.3595 2.1271 4.0431 1.6603 2.1273 1.4330 1.3094 1.6671 1.2827 1.6057 1.4380 2.3872 1.4806 1.7987 1.8641 1.9378 2.4475 1.4784 1.9660 1.2803 4.8972 1.1363 1.2944 1.6989 1.3547 1.3221 1.0801 1.0458 3.6235 8.0955 7.0321 1.0554 1.0652 1.0604 1.0754 1.0927 1.0950 1.0965 1.0993 1.0884 1.0953 1.0742 1.0657 1.0660 0.0059 0.0193 0.0198 0.0344 0.0373 0.1393 0.1369 0.0913 0.2982 0.1050 0.0734 0.1592 0.1300 0.3765 0.5885 0.5757 0.5514 0.7065 0.8170 0.6048 0.6056 1.3211 2.0408 1.2865 0.5557 0.8150 0.9257 0.8101 1.1398 1.0571 2.3262 0.9966 1.3429 1.0181 0.9675 1.2617 0.9778 1.2322 1.1204 1.9125 1.2469 1.6227 1.6925 1.8119 2.3546 1.4794 1.9886 1.3467 5.7101 1.3779 1.5942 2.1004 1.6915 1.6610 1.3775 1.3769 4.8321 12.1603 11.1239 5.1540 5.5264 5.5101 5.7490 5.8870 5.9263 5.9587 6.1221 6.2017 6.3941 7.4641 7.9959 8.0398 0.2131 0.8029 1.0005 0.7551 1.7074 4.3777 4.8826 4.9794 18.7024 97.3484 4.4375 15.9122 148.4841 1.8297 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