Gaussian 09 GINC-KIMIK2027 CBGUSER 000234572 EM64L-G09RevD.01 18-Dec-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 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,12,4,6,8,9,10,11,3,5,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29O1NC3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s5;s8;s9s10;s2;s10;s11;s4;s4;s6;s6;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1355.inp" -scrdir="/scratch/" chk=000234572.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 000234572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 6 6 6 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 7 5 7 12 4 5 8 6 15 16 9 7 17 18 10 19 11 20 11 13 14 21 22 23 24 25 26 27 28 29 1.2191 1.4302 1.413 1.484 1.5017 1.4165 1.3957 1.5284 1.1087 1.1127 1.4043 1.5124 1.1107 1.1121 1.4018 1.0901 1.401 1.0877 1.4111 1.495 1.4953 1.1021 1.1017 1.1099 1.0993 1.0993 1.0974 1.0996 1.0997 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 7 4 4 5 3 3 3 6 6 15 2 2 3 4 4 4 7 7 17 1 1 2 3 3 10 5 5 11 8 8 11 9 9 10 2 2 2 21 21 22 10 10 10 24 24 25 11 11 11 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 12 12 5 8 8 6 15 16 15 16 16 3 9 9 7 17 18 17 18 18 2 6 6 10 19 19 11 20 20 11 13 13 10 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 122.3462 119.4575 118.1912 119.8232 120.9732 119.1921 111.1253 111.1721 108.9581 109.5977 110.12 105.7269 118.9817 121.2859 119.7322 112.4664 110.8559 110.5977 108.7603 108.3707 105.517 119.8663 123.2843 116.828 121.4239 119.2606 119.3153 120.5381 120.4013 119.0594 119.2266 119.7372 121.0361 119.8857 119.3524 120.7617 110.9231 110.8479 109.7202 109.5441 107.7105 107.9968 111.2568 111.243 112.6251 107.4078 107.0118 107.0137 111.1897 111.1664 112.8179 107.2727 107.0635 107.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 7 7 12 12 5 5 12 12 5 5 5 7 7 7 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 3 15 15 15 16 16 16 2 2 3 3 4 4 17 17 18 18 3 3 19 19 5 5 20 20 8 8 13 13 8 8 8 11 11 11 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 3 9 3 9 1 6 1 6 21 22 23 21 22 23 6 15 16 6 15 16 2 9 2 9 10 19 10 19 7 17 18 7 17 18 7 17 18 11 20 11 20 1 2 1 2 1 2 11 13 11 13 10 14 10 14 9 14 9 14 24 25 26 24 25 26 27 28 29 27 28 29 -15.3026 164.5291 163.8578 -16.3105 178.5989 -3.0315 -0.5716 177.798 69.9307 -51.9962 -171.1866 -110.8741 127.199 8.0087 33.0997 155.4611 -88.4101 -148.1414 -25.78 90.3488 -1.2545 178.9112 179.9645 0.1301 -178.5758 1.2395 0.1908 -179.9939 -49.0443 -171.0479 72.2714 -172.313 65.6834 -50.9972 71.7838 -50.2198 -166.9004 179.7871 -0.6268 -0.3825 179.2036 -146.1486 35.5428 -22.9644 158.7269 91.272 -87.0367 -0.2584 179.7966 179.9263 -0.0187 0.3149 -179.8258 -179.2767 0.5826 0.0041 -179.8532 179.9483 0.091 120.2385 -120.0496 0.0908 -59.7055 60.0064 -179.8532 120.5932 -119.9614 0.293 -59.5488 59.8966 -179.849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6162 LenP2D= 21039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.31D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00621 0.00798 0.00832 0.00941 0.01205 0.01403 0.01488 0.01537 0.01593 0.01795 0.01998 0.02056 0.02081 0.02105 0.02814 0.03741 0.04627 0.05505 0.06001 0.07141 0.07158 0.07163 0.07171 0.07199 0.07592 0.08869 0.09131 0.09436 0.11830 0.15451 0.15889 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16034 0.16087 0.16349 0.19838 0.21337 0.23402 0.23856 0.24151 0.24874 0.24995 0.25001 0.25329 0.28240 0.28884 0.30227 0.31368 0.32291 0.32383 0.32519 0.32692 0.32724 0.32867 0.33208 0.33466 0.33489 0.33719 0.33731 0.33758 0.33793 0.33951 0.33969 0.34692 0.34970 0.35193 0.39023 0.40174 0.41217 0.41522 0.43583 0.44691 0.45477 0.47697 0.79251 RFO step: Lambda=-7.60687623D-08. 1 2 3 0.00140580 0.00000120 0.00000000 0.00000099 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D71 2.39586 2.71046 2.66090 2.78882 2.86776 2.68953 2.66199 2.91428 2.08741 2.09794 2.67775 2.88737 2.08255 2.09536 2.67674 2.07444 2.67362 2.06798 2.69500 2.86854 2.87001 2.09051 2.08603 2.07941 2.09264 2.09272 2.08495 2.09244 2.09209 2.08465 2.13643 2.08858 2.05637 2.06581 2.14527 2.07190 1.91731 1.93342 1.91668 1.92887 1.90312 1.86355 2.08880 2.11199 2.08207 1.95840 1.95980 1.91717 1.86766 1.88110 1.87596 2.12455 2.13678 2.02152 2.14085 2.06593 2.07637 2.12185 2.09517 2.06614 2.06533 2.10425 2.11361 2.08422 2.09207 2.10689 1.94355 1.92568 1.87432 1.90477 1.89494 1.92020 1.94950 1.94989 1.94154 1.85992 1.87948 1.87942 1.94721 1.94650 1.94455 1.86043 1.88035 1.88083 -0.33164 2.83753 2.87591 -0.23811 -3.11854 -0.00422 -0.04174 3.07258 1.20191 -0.91606 -3.00888 -1.87673 2.28849 0.19567 0.62312 2.75905 -1.46990 -2.54073 -0.40480 1.64943 -0.01312 3.10137 -3.13341 -0.01892 -3.10344 0.02925 0.01582 -3.13468 -0.92012 -3.02472 1.17195 -3.05874 1.11984 -0.96667 1.18114 -0.92347 -3.00997 3.12406 -0.02548 0.00995 -3.13960 -2.53270 0.63637 -0.37561 2.79346 1.63752 -1.47659 -0.00304 3.13862 -3.13568 0.00598 0.00293 3.13903 -3.13083 0.00526 -0.00643 3.14072 3.13510 -0.00095 2.10229 -2.09936 0.00156 -1.03923 1.04230 -3.13997 2.09814 -2.10669 -0.00422 -1.04903 1.02933 3.13180 -0.00003 0.00002 0.00006 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00128 0.00114 0.00113 0.00087 0.00108 0.00115 0.00121 0.00143 0.00149 0.00017 0.00024 -0.00016 -0.00009 -0.00024 -0.00032 0.00011 0.00002 -0.00118 -0.00094 -0.00089 -0.00129 -0.00105 -0.00100 -0.00128 -0.00104 -0.00099 0.00008 0.00010 0.00000 0.00002 0.00074 0.00038 0.00053 0.00016 0.00074 0.00037 -0.00004 -0.00003 0.00005 0.00006 0.00006 0.00009 0.00004 0.00007 -0.00004 -0.00007 -0.00006 -0.00008 -0.00021 -0.00014 -0.00017 -0.00020 -0.00013 -0.00016 -0.00085 -0.00080 -0.00079 -0.00083 -0.00077 -0.00076 0.00001 0.00008 0.00014 -0.00007 0.00000 0.00007 -0.00003 0.00002 0.00002 -0.00006 0.00007 0.00009 0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00003 0.00005 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00028 -0.00032 -0.00011 0.00011 0.00000 -0.00001 0.00003 0.00005 -0.00012 -0.00003 0.00008 -0.00005 0.00013 -0.00007 -0.00010 0.00004 0.00001 0.00003 -0.00012 0.00013 -0.00011 0.00025 -0.00015 0.00005 0.00003 -0.00008 0.00004 0.00006 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00006 -0.00003 0.00006 -0.00003 -0.00014 0.00008 0.00001 0.00001 -0.00006 -0.00005 0.00004 0.00006 -0.00001 0.00003 -0.00008 -0.00006 0.00004 0.00008 -0.00053 -0.00079 -0.00020 -0.00047 0.00024 0.00029 -0.00006 0.00000 0.00055 0.00058 0.00046 0.00085 0.00087 0.00076 0.00019 0.00005 0.00020 0.00044 0.00029 0.00045 0.00026 0.00052 0.00002 0.00029 -0.00041 -0.00029 -0.00016 -0.00004 -0.00043 -0.00043 -0.00063 -0.00039 -0.00038 -0.00059 -0.00040 -0.00040 -0.00060 0.00004 -0.00018 -0.00022 -0.00045 0.00019 0.00014 0.00020 0.00015 0.00031 0.00026 -0.00003 0.00002 -0.00015 -0.00010 0.00002 0.00007 0.00024 0.00029 0.00011 0.00006 0.00005 0.00000 -0.00037 -0.00042 -0.00039 -0.00032 -0.00036 -0.00033 -0.00116 -0.00122 -0.00116 -0.00112 -0.00117 -0.00111 -0.00013 0.00014 0.00016 -0.00006 -0.00003 0.00008 -0.00001 0.00015 -0.00002 0.00001 -0.00002 0.00012 0.00002 -0.00006 0.00011 0.00001 0.00012 0.00000 -0.00003 0.00005 0.00001 0.00004 -0.00004 0.00002 0.00005 0.00004 0.00005 0.00007 0.00002 0.00004 0.00007 0.00007 -0.00016 -0.00031 0.00035 -0.00002 -0.00022 0.00011 0.00016 0.00012 -0.00020 0.00004 -0.00024 0.00017 0.00008 -0.00046 0.00004 -0.00004 0.00005 0.00033 0.00012 -0.00004 0.00040 -0.00034 -0.00005 0.00012 -0.00007 -0.00005 0.00002 0.00003 0.00007 -0.00003 -0.00004 -0.00002 0.00004 -0.00001 0.00018 -0.00016 0.00010 0.00008 -0.00034 0.00013 0.00005 0.00006 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00010 -0.00002 -0.00006 -0.00005 0.00001 -0.00157 -0.00191 -0.00132 -0.00166 0.00054 0.00096 0.00030 0.00072 0.00190 0.00178 0.00166 0.00214 0.00201 0.00189 0.00106 0.00113 0.00135 0.00165 0.00172 0.00193 0.00043 0.00077 -0.00014 0.00020 -0.00064 -0.00061 -0.00006 -0.00003 -0.00161 -0.00137 -0.00152 -0.00168 -0.00144 -0.00159 -0.00168 -0.00144 -0.00159 0.00012 -0.00009 -0.00021 -0.00042 0.00094 0.00052 0.00072 0.00031 0.00105 0.00063 -0.00008 -0.00001 -0.00011 -0.00004 0.00008 0.00015 0.00029 0.00036 0.00006 -0.00001 -0.00001 -0.00008 -0.00059 -0.00056 -0.00055 -0.00051 -0.00049 -0.00048 -0.00202 -0.00202 -0.00195 -0.00194 -0.00194 -0.00188 2.39573 2.71061 2.66106 2.78877 2.86773 2.68960 2.66199 2.91443 2.08739 2.09795 2.67773 2.88750 2.08257 2.09530 2.67685 2.07445 2.67374 2.06798 2.69498 2.86859 2.87002 2.09055 2.08598 2.07943 2.09269 2.09275 2.08500 2.09250 2.09210 2.08469 2.13650 2.08865 2.05622 2.06550 2.14562 2.07187 1.91709 1.93353 1.91684 1.92899 1.90292 1.86359 2.08856 2.11216 2.08215 1.95794 1.95984 1.91713 1.86771 1.88143 1.87608 2.12450 2.13718 2.02118 2.14080 2.06605 2.07630 2.12181 2.09519 2.06617 2.06540 2.10422 2.11357 2.08419 2.09210 2.10688 1.94373 1.92552 1.87442 1.90486 1.89460 1.92032 1.94956 1.94995 1.94152 1.85987 1.87944 1.87940 1.94722 1.94661 1.94453 1.86037 1.88031 1.88084 -0.33321 2.83563 2.87459 -0.23976 -3.11800 -0.00326 -0.04144 3.07330 1.20381 -0.91428 -3.00722 -1.87460 2.29050 0.19756 0.62418 2.76018 -1.46856 -2.53907 -0.40307 1.65137 -0.01269 3.10213 -3.13355 -0.01873 -3.10409 0.02863 0.01576 -3.13470 -0.92173 -3.02610 1.17043 -3.06042 1.11840 -0.96826 1.17946 -0.92490 -3.01156 3.12418 -0.02557 0.00973 -3.14002 -2.53177 0.63689 -0.37488 2.79377 1.63857 -1.47596 -0.00312 3.13861 -3.13578 0.00594 0.00302 3.13918 -3.13055 0.00562 -0.00636 3.14070 3.13509 -0.00103 2.10171 -2.09993 0.00100 -1.03974 1.04181 -3.14045 2.09612 -2.10871 -0.00617 -1.05097 1.02739 3.12993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.006036 0.001406 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.450912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 6 6 6 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 7 5 7 12 4 5 8 6 15 16 9 7 17 18 10 19 11 20 11 13 14 21 22 23 24 25 26 27 28 29 1.2678 1.4343 1.4081 1.4758 1.5176 1.4232 1.4087 1.5422 1.1046 1.1102 1.417 1.5279 1.102 1.1088 1.4165 1.0977 1.4148 1.0943 1.4261 1.518 1.5187 1.1063 1.1039 1.1004 1.1074 1.1074 1.1033 1.1073 1.1071 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 7 4 4 5 3 3 3 6 6 15 2 2 3 4 4 4 7 7 17 1 1 2 3 3 10 5 5 11 8 8 11 9 9 10 2 2 2 21 21 22 10 10 10 24 24 25 11 11 11 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 12 12 5 8 8 6 15 16 15 16 16 3 9 9 7 17 18 17 18 18 2 6 6 10 19 19 11 20 20 11 13 13 10 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 122.4086 119.6666 117.8214 118.3622 122.9149 118.711 109.8537 110.7767 109.8176 110.516 109.0408 106.7738 119.6795 121.008 119.2939 112.208 112.2884 109.8456 107.0091 107.7792 107.4847 121.7275 122.4285 115.8247 122.6618 118.3689 118.9674 121.5732 120.0442 118.3811 118.3347 120.5645 121.1008 119.4168 119.8665 120.7159 111.3571 110.3335 107.3905 109.1354 108.5721 110.0192 111.6984 111.7202 111.2418 106.5655 107.6863 107.6828 111.5671 111.5264 111.4145 106.595 107.7363 107.7635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 7 7 12 12 5 5 12 12 5 5 5 7 7 7 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 3 15 15 15 16 16 16 2 2 3 3 4 4 17 17 18 18 3 3 19 19 5 5 20 20 8 8 13 13 8 8 8 11 11 11 9 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 3 9 3 9 1 6 1 6 21 22 23 21 22 23 6 15 16 6 15 16 2 9 2 9 10 19 10 19 7 17 18 7 17 18 7 17 18 11 20 11 20 1 2 1 2 1 2 11 13 11 13 10 14 10 14 9 14 9 14 24 25 26 24 25 26 27 28 29 27 28 -19.0015 162.5787 164.7772 -13.6426 -178.6792 -0.2416 -2.3917 176.046 68.8643 -52.4861 -172.3959 -107.5288 131.1208 11.211 35.7023 158.082 -84.2193 -145.5728 -23.1932 94.5055 -0.7518 177.6953 -179.5312 -1.0842 -177.8142 1.6756 0.9064 -179.6038 -52.719 -173.304 67.1481 -175.2531 64.162 -55.386 67.6743 -52.9107 -172.4587 178.9957 -1.46 0.5699 -179.8858 -145.1132 36.4612 -21.5207 160.0537 93.8229 -84.6026 -0.1742 179.8297 -179.6611 0.3428 0.1681 179.8529 -179.3835 0.3013 -0.3682 179.9497 179.6279 -0.0541 120.4525 -120.2847 0.0892 -59.5435 59.7193 -179.9069 120.2146 -120.7046 -0.2416 -60.1048 58.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:13,14,12,4,6,8,9,10,11,3,5,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29O1NC3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s5;s8;s9s10;s2;s10;s11;s4;s4;s6;s6;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279964 0.000000 4.101644 2.452569 0.000000 3.615494 2.856892 1.501700 0.000000 3.590173 1.430220 1.416469 2.525316 0.000000 2.407716 2.492490 2.499070 1.528357 2.865005 0.000000 1.219104 1.412957 2.891075 2.527785 2.490865 1.512361 0.000000 5.494497 3.726083 1.395677 2.521956 2.425439 3.746975 4.280750 0.000000 4.741525 2.470521 2.439536 3.813027 1.404269 4.237708 3.758484 2.793641 0.000000 6.316403 4.247760 2.439892 3.817661 2.817693 4.885687 5.132902 1.401812 2.433957 0.000000 5.995277 3.751382 2.818748 4.320243 2.436017 5.079202 4.916757 2.426493 1.401026 1.411080 0.000000 2.732650 1.483977 3.792416 4.308385 2.516988 3.857532 2.485911 4.929641 2.912231 5.154533 4.305495 0.000000 7.785871 5.742475 3.799755 5.025509 4.312546 6.206430 6.589890 2.505791 3.810831 1.494965 2.530081 6.618370 0.000000 7.238950 4.970547 4.313971 5.815398 3.797709 6.524916 6.238656 3.804328 2.500520 2.526945 1.495299 5.201336 2.946653 0.000000 4.505763 3.892810 2.164969 1.108737 3.418325 2.168392 3.475475 2.671952 4.581192 4.059786 4.841095 5.366104 5.032291 6.313946 0.000000 3.805839 3.220862 2.139831 1.112692 3.023000 2.178055 2.885697 3.036224 4.273987 4.287624 4.786468 4.520571 5.440853 6.251755 1.770922 0.000000 2.572046 3.384291 3.462362 2.185898 3.909429 1.110670 2.145055 4.643669 5.302209 5.870903 6.141363 4.614012 7.137523 7.600328 2.558416 2.470065 0.000000 2.934419 2.969664 2.865921 2.183717 3.209784 1.112119 2.141076 3.937924 4.434893 4.996628 5.197949 4.291442 6.252529 6.588018 2.461095 3.097558 1.769545 0.000000 6.119300 4.600157 2.150223 2.722313 3.412687 4.093276 4.920203 1.090081 3.883721 2.156317 3.413045 5.892141 2.699543 4.680344 2.444705 3.151774 4.822415 4.257280 0.000000 4.879859 2.712368 3.429463 4.691196 2.168163 4.876110 4.098347 3.881230 1.087688 3.414188 2.150879 2.571805 4.678813 2.685567 5.536179 5.109451 5.914757 5.054729 4.971295 0.000000 3.400075 2.141221 4.263546 4.954241 2.896841 4.445870 3.162494 5.271159 2.920604 5.297603 4.278049 1.102071 6.711105 4.966730 5.936412 5.343901 5.285257 4.633049 6.287920 2.301175 0.000000 3.561387 2.140011 4.029317 4.685203 2.772247 4.534050 3.260526 5.015715 2.889582 5.092317 4.171998 1.101712 6.490361 4.933935 5.767284 4.706898 5.276548 5.102314 5.996600 2.471617 1.800190 0.000000 2.259891 2.132054 4.557234 4.763953 3.431775 4.045671 2.538947 5.805925 4.003638 6.171833 5.395484 1.109917 7.651115 6.310232 5.824744 4.879558 4.578537 4.531961 6.697318 3.669717 1.786252 1.789216 0.000000 8.293843 6.234454 4.450895 5.711508 4.826579 6.746487 7.110081 3.238738 4.170904 2.152920 2.851602 7.049090 1.099313 2.912747 5.681072 6.267752 7.723517 6.629768 3.466308 4.920246 6.976593 7.000348 8.107660 0.000000 8.348965 6.231896 4.448202 5.698790 4.824684 6.930665 7.184659 3.237493 4.172460 2.152750 2.853363 6.956286 1.099316 2.917852 5.801515 5.948306 7.848492 7.096570 3.464568 4.926731 7.082690 6.656357 8.003495 1.772027 0.000000 8.108561 6.232677 4.015048 4.990561 4.832935 6.283271 6.893435 2.620448 4.602022 2.168308 3.454235 7.265617 1.097428 4.035625 4.775179 5.368906 7.111227 6.325319 2.346894 5.560007 7.450096 7.187530 8.241250 1.766000 1.766025 0.000000 7.927521 5.649574 4.825623 6.298216 4.447538 7.172714 6.918242 4.164472 3.235850 2.845499 2.152607 5.862375 2.908575 1.099613 6.771660 6.584543 8.206124 7.346775 4.924379 3.458538 5.752826 5.424457 6.956310 3.032897 2.469933 3.966768 0.000000 7.863643 5.647639 4.824932 6.305609 4.445996 6.989941 6.835418 4.164305 3.231971 2.847466 2.152376 5.967474 2.914210 1.099691 6.665143 6.870194 8.081351 6.892266 4.924752 3.447423 5.617454 5.837171 7.070624 2.470421 3.046580 3.970689 1.771033 0.000000 7.180876 4.953877 4.838968 6.312212 4.018699 6.827079 6.306496 4.597195 2.616058 3.453975 2.170950 4.873224 4.036248 1.097428 6.937753 6.734078 7.906576 6.898706 5.562015 2.333288 4.491853 4.561474 5.955091 3.970672 3.974069 5.119183 1.766831 1.766635 0.000000 1.4028525 0.4663380 0.3579829 -9.90761 -9.90663 -9.90643 -9.90616 -9.90249 -9.89718 -9.89532 -9.88929 -9.88758 -0.97088 -0.86574 -0.78443 -0.74200 -0.69992 -0.69229 -0.64911 -0.63178 -0.61776 -0.57076 -0.54416 -0.54135 -0.47007 -0.46697 -0.43752 -0.43388 -0.40663 -0.40287 -0.39041 -0.38866 -0.38619 -0.37399 -0.36095 -0.35674 -0.34914 -0.34194 -0.33870 -0.33523 -0.32746 -0.32161 -0.30074 -0.29808 -0.28728 -0.24959 -0.21530 -0.20296 -0.17842 -0.03761 -0.03028 0.00182 0.06943 0.08367 0.09748 0.10128 0.10691 0.11358 0.11658 0.11926 0.12631 0.14460 0.14510 0.14680 0.16009 0.16844 0.17038 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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|28 H 1S|2S|29 H 1S|2S 1.13242 0.85927 0.96972 0.83343 1.09931 1.28480 1.03226 0.23406 0.40395 0.37415 1.15919 0.83102 0.81924 0.73243 0.96358 0.95947 1.15823 0.06848 0.10483 0.42922 1.17429 0.81392 0.75166 0.35994 0.92760 0.89678 0.79811 -0.10857 -0.22442 0.20319 1.17421 0.81421 0.71969 0.65834 0.87439 0.90616 0.91364 0.09632 0.19474 0.20323 1.17433 0.81388 0.75854 0.35215 0.83162 0.93999 0.82189 -0.03606 -0.10621 0.19733 1.17422 0.81420 0.72396 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3.1224 -0.8828 0.4756 -11.1698 11.6227 -0.4529 3.1224 -0.8828 0.4756 88.8800 -1.9827 2.3423 -14.9499 -13.5022 4.1943 -10.8812 -1.8525 1.7565 -3.0559 -3253.3106 -1006.1881 -141.3093 50.6833 -28.9992 -18.0721 -0.8182 -9.8497 2.8857 -625.4122 -499.1208 -205.9215 6.7374 -4.9496 4.8847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:13,14,12,4,6,8,9,10,11,3,5,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29O1NC3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s5;s8;s9s10;s2;s10;s11;s4;s4;s6;s6;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338319 0.000000 4.183101 2.470713 0.000000 3.671285 2.855782 1.517551 0.000000 3.650462 1.434316 1.423236 2.525984 0.000000 2.453485 2.488316 2.504174 1.542169 2.847166 0.000000 1.267836 1.408085 2.921635 2.548355 2.490950 1.527933 0.000000 5.586231 3.749035 1.408666 2.571098 2.436428 3.769614 4.321330 0.000000 4.804433 2.481777 2.450927 3.828780 1.417006 4.230514 3.763466 2.793372 0.000000 6.423149 4.291647 2.478790 3.881686 2.857424 4.920433 5.185663 1.416470 2.453085 0.000000 6.083573 3.783950 2.854416 4.371083 2.471642 5.100393 4.950227 2.440858 1.414821 1.426135 0.000000 2.773322 1.475782 3.803580 4.303406 2.516061 3.848097 2.469886 4.940642 2.910670 5.182499 4.318543 0.000000 7.916494 5.809434 3.861232 5.117833 4.375237 6.266768 6.667544 2.548991 3.853790 1.517968 2.564088 6.668706 0.000000 7.337657 5.019911 4.373010 5.889316 3.854593 6.564897 6.285643 3.843931 2.539366 2.559899 1.518744 5.226728 2.985986 0.000000 4.561069 3.901155 2.170803 1.104611 3.423414 2.189178 3.503193 2.715627 4.603448 4.121773 4.896654 5.367071 5.123410 6.396574 0.000000 3.803628 3.159485 2.162829 1.110184 3.000152 2.174374 2.852053 3.123407 4.270540 4.379801 4.840339 4.458109 5.577004 6.326963 1.777777 0.000000 2.561115 3.361243 3.477997 2.209510 3.890769 1.102039 2.129365 4.686798 5.293070 5.920992 6.168656 4.586118 7.218224 7.644167 2.588479 2.498725 0.000000 2.982409 2.935888 2.809475 2.183757 3.129099 1.108817 2.144458 3.888276 4.356495 4.949914 5.138676 4.246494 6.230092 6.546029 2.499725 3.092122 1.782763 0.000000 6.213647 4.625732 2.158443 2.772240 3.425683 4.121830 4.967045 1.097746 3.891102 2.171997 3.435085 5.908506 2.742029 4.727843 2.487149 3.263497 4.878855 4.223641 0.000000 4.928024 2.718609 3.445580 4.705342 2.181328 4.866962 4.092799 3.887615 1.094326 3.436239 2.161288 2.560971 4.722928 2.714517 5.560905 5.090447 5.895979 4.981366 4.985359 0.000000 3.414086 2.142622 4.272043 4.950211 2.896460 4.419586 3.132988 5.274928 2.922301 5.318419 4.287391 1.106251 6.752181 4.988551 5.943566 5.288294 5.233230 4.562877 6.296899 2.300099 0.000000 3.628575 2.128060 4.036548 4.683488 2.766722 4.539263 3.263533 5.018927 2.867221 5.105749 4.163416 1.103878 6.526407 4.932626 5.763745 4.657205 5.278475 5.060159 6.008091 2.429471 1.800816 0.000000 2.246893 2.087935 4.536147 4.716779 3.401982 4.000495 2.479655 5.791049 3.986737 6.179780 5.393971 1.100375 7.682753 6.326794 5.782737 4.767222 4.509455 4.472442 6.685234 3.652975 1.791653 1.805831 0.000000 8.421643 6.309866 4.522494 5.815255 4.896962 6.808733 7.188937 3.290665 4.223455 2.184832 2.893660 7.102082 1.107379 2.955219 5.794453 6.407846 7.799159 6.608948 3.520093 4.973407 7.019019 7.035953 8.142961 0.000000 8.498353 6.309952 4.520698 5.798453 4.901839 7.006509 7.276831 3.289968 4.227958 2.185134 2.895166 7.022010 1.107418 2.957115 5.891897 6.093608 7.949088 7.087327 3.515762 4.981453 7.140565 6.708216 8.053686 1.775372 0.000000 8.222669 6.281117 4.052993 5.064859 4.874106 6.327763 6.956301 2.644917 4.629049 2.176024 3.479347 7.300946 1.103309 4.077651 4.847261 5.502438 7.181942 6.293053 2.371927 5.591825 7.476212 7.213220 8.254408 1.784921 1.784913 0.000000 8.042488 5.704249 4.893782 6.381717 4.513054 7.228514 6.978791 4.217008 3.279617 2.889620 2.183794 5.896390 2.959406 1.107270 6.858239 6.677473 8.273318 7.320041 4.985206 3.490095 5.784634 5.433177 6.982103 3.084109 2.520152 4.024407 0.000000 7.970223 5.712730 4.895299 6.396714 4.513295 7.040071 6.894198 4.211866 3.281874 2.881471 2.183144 6.004037 2.942938 1.107085 6.771573 6.965410 8.132222 6.860663 4.979491 3.491812 5.648388 5.845603 7.097585 2.502075 3.066472 4.007841 1.775359 0.000000 7.241370 4.973794 4.874581 6.356099 4.049691 6.835141 6.317717 4.619562 2.633675 3.478280 2.178748 4.870838 4.078237 1.103150 6.993498 6.767675 7.912264 6.828033 5.594880 2.341207 4.489036 4.532537 5.948527 4.017498 4.024060 5.161629 1.785275 1.785435 0.000000 1.3927790 0.4555254 0.3514339 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 6555 NPrTT= 33235 LenC2= 6156 LenP2D= 20964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.169562595019 -595.148852956777 0.020709638242 -595.368721761697 -0.219868804919 -595.398202796287 -0.029481034591 -595.483129776483 -0.084926980196 -595.486360211555 -0.003230435072 -595.486666976191 -0.000306764636 -595.486690361192 -0.000023385001 -595.486692560842 -0.000002199650 -595.486742636352 -0.000050075510 -595.486742815314 -0.000000178962 -595.486742782791 0.000000032523 -595.486742898043 -0.000000115252 -595.486742911057 -0.000000013015 -595.486742911319 -0.000000000261 -595.486742911365 -0.000000000046 -595.486742911359 0.000000000006 -595.486742911 17 5.929888617033e+02 -3.144473735498e+03 1.076529292047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42990387e+00 -1.34099404e-01 4.82358836e-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 28 29 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 1 1 -0.067715231 0.019657475 0.000723826 0.002729510 0.002869774 0.004927585 -0.001507988 -0.003139189 -0.001169077 -0.001502128 -0.009306637 0.004785740 -0.011299823 -0.001528444 -0.002620974 -0.004278487 -0.011139113 -0.004607777 0.050437225 -0.008438900 0.000393417 -0.000305299 0.001354219 -0.000647290 -0.003038578 0.001374499 0.000802121 0.002769348 -0.004776121 0.000626724 -0.001223570 0.004039327 0.000154230 -0.006390963 -0.002127120 -0.000364342 0.008558127 -0.002451638 -0.000137324 0.007360641 0.005617930 -0.000958586 0.001053918 0.002298734 0.000962949 -0.002252651 0.000668034 -0.001374772 0.001790516 0.005883926 -0.000075855 0.001819722 0.001879201 0.001886255 0.000302149 -0.004498740 0.000265547 -0.000595521 0.003982633 -0.000161537 0.001542892 0.001697014 -0.001491398 0.003143847 -0.000580010 0.000699690 0.005441702 -0.005557511 -0.002216730 0.004408807 0.001844420 -0.003376645 0.004590363 0.002342389 0.002837396 -0.001803045 -0.003889988 0.000357148 0.004615986 -0.000201863 0.002917583 0.004439240 -0.000768637 -0.003013930 -0.003090707 0.002894333 -0.000123973 0.067715231 0.009985816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.493840512121 -595.493853109016 -0.000012596895 -595.493852118536 0.000000990481 -595.493853242281 -0.000001123745 -595.493853258900 -0.000000016619 -595.493853265161 -0.000000006261 -595.493853265412 -0.000000000251 -595.493853265448 -0.000000000036 -595.493853265444 0.000000000004 -595.493853265 9 5.924644010824e+02 -3.129654539192e+03 1.069386507412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732173 -14.043038 -9.997733 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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|28 H 1S|2S|29 H 1S|2S 1.13252 0.85919 0.97306 0.85734 1.06003 1.28115 1.03555 0.24976 0.42046 0.39010 1.15919 0.83102 0.82040 0.72682 0.96260 0.96696 1.15185 0.06989 0.09865 0.42302 1.17433 0.81394 0.75115 0.37764 0.92022 0.89129 0.79307 -0.10851 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0.51106 0.26059 0.51091 0.25460 0.50268 0.21435 0.50821 0.26663 0.50821 0.26686 0.51223 0.25680 0.50798 0.26573 0.50805 0.26570 0.51249 0.25718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H -0.259174 -0.210406 0.411478 -0.554307 0.252640 -0.489739 0.140268 -0.664850 -0.586590 0.347286 0.365928 -0.658780 -0.820882 -0.818576 0.232945 0.228443 0.248518 0.239437 0.237819 0.248801 0.228347 0.234498 0.282966 0.225156 0.224928 0.230973 0.226292 0.226250 0.230332 0.00000 1.59891348e+00 -1.23631517e-01 6.91877513e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0640 -0.3142 0.1759 4.0800 -96.5525 -72.8452 -85.1201 3.3477 -1.3325 0.4156 -11.7132 11.9941 -0.2808 3.3477 -1.3325 0.4156 103.1317 -1.7252 1.9383 -13.3835 -14.1737 5.6307 -10.1738 -1.4073 1.7865 -2.8313 -3341.8807 -1011.4916 -144.9460 58.7236 -37.1635 -16.8298 -1.0598 -10.6419 3.1196 -640.3598 -513.7515 -208.2448 7.0359 -4.6965 5.2994 0 -595.4938533 5.622E-9 2.467E-5 -8.7084967,8.9172919,-0.2087952,2.4889615,-0.9907051,0.3089729 C01 [X(C12H15N1O1)] 1.5989135 -0.1236315 0.0691878 @ 0.000038433 0.000013498 0.000012560 0.000074478 0.000028136 0.000039438 0.000020838 -0.000054709 0.000009874 0.000013527 0.000014395 0.000021205 -0.000002092 0.000019262 0.000009513 0.000028611 -0.000034325 -0.000036024 -0.000157353 -0.000003615 -0.000036711 -0.000024749 0.000007934 -0.000008763 -0.000018229 0.000009750 0.000009391 0.000000855 0.000012983 -0.000015171 0.000019946 -0.000000796 0.000001417 -0.000017354 -0.000047060 0.000023519 0.000003144 0.000005392 0.000003857 -0.000004339 -0.000001283 -0.000011180 -0.000001245 -0.000003557 -0.000000223 -0.000008480 0.000003403 -0.000010093 -0.000000969 -0.000007880 0.000001858 0.000007215 0.000006029 0.000012169 0.000013147 -0.000006851 0.000001641 0.000002571 0.000000296 -0.000009332 -0.000019582 0.000014771 -0.000009468 0.000005137 -0.000007838 -0.000008727 -0.000005126 0.000005195 -0.000011072 0.000012221 0.000007101 -0.000010866 0.000012449 0.000012891 0.000004475 -0.000002715 -0.000010168 0.000002604 0.000008259 0.000008599 0.000016786 0.000015207 -0.000002896 0.000003783 -0.000013809 0.000011345 -0.000006460 174.13449999999995 AuxInfo=1/0/N:13,14,12,4,6,8,9,10,11,3,5,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29O1NC3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s5;s8;s9s10;s2;s10;s11;s4;s4;s6;s6;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000234572 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,12,4,6,8,9,10,11,3,5,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29O1NC3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s5;s8;s9s10;s2;s10;s11;s4;s4;s6;s6;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1882.inp" -scrdir="/scratch/" chk=000234572-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 000234572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000025 0.015113 0.003889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.719928e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.3097458018 170 396 170 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:13,14,12,4,6,8,9,10,11,3,5,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29O1NC3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s5;s8;s9s10;s2;s10;s11;s4;s4;s6;s6;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338320 0.000000 4.183102 2.470713 0.000000 3.671285 2.855782 1.517552 0.000000 3.650462 1.434316 1.423236 2.525984 0.000000 2.453486 2.488317 2.504174 1.542169 2.847165 0.000000 1.267837 1.408086 2.921635 2.548355 2.490950 1.527933 0.000000 5.586232 3.749036 1.408666 2.571099 2.436428 3.769614 4.321330 0.000000 4.804433 2.481777 2.450926 3.828780 1.417006 4.230513 3.763465 2.793372 0.000000 6.423149 4.291647 2.478790 3.881686 2.857425 4.920433 5.185663 1.416470 2.453085 0.000000 6.083573 3.783950 2.854416 4.371083 2.471643 5.100393 4.950227 2.440859 1.414822 1.426134 0.000000 2.773322 1.475782 3.803581 4.303407 2.516061 3.848098 2.469886 4.940642 2.910670 5.182499 4.318543 0.000000 7.916495 5.809434 3.861232 5.117834 4.375237 6.266768 6.667544 2.548991 3.853790 1.517968 2.564087 6.668706 0.000000 7.337657 5.019910 4.373010 5.889316 3.854594 6.564897 6.285643 3.843931 2.539366 2.559899 1.518744 5.226728 2.985986 0.000000 4.561069 3.901156 2.170803 1.104611 3.423414 2.189178 3.503193 2.715627 4.603448 4.121774 4.896655 5.367072 5.123411 6.396575 0.000000 3.803628 3.159486 2.162829 1.110184 3.000152 2.174375 2.852053 3.123407 4.270540 4.379801 4.840339 4.458109 5.577004 6.326963 1.777777 0.000000 2.561115 3.361243 3.477997 2.209510 3.890769 1.102040 2.129365 4.686798 5.293070 5.920992 6.168656 4.586118 7.218224 7.644167 2.588479 2.498725 0.000000 2.982409 2.935888 2.809475 2.183757 3.129099 1.108817 2.144457 3.888276 4.356494 4.949914 5.138677 4.246494 6.230093 6.546029 2.499725 3.092122 1.782763 0.000000 6.213648 4.625732 2.158443 2.772240 3.425683 4.121830 4.967045 1.097745 3.891101 2.171997 3.435084 5.908506 2.742029 4.727843 2.487149 3.263498 4.878855 4.223641 0.000000 4.928025 2.718609 3.445581 4.705343 2.181329 4.866962 4.092799 3.887616 1.094327 3.436239 2.161288 2.560971 4.722927 2.714517 5.560906 5.090447 5.895980 4.981366 4.985359 0.000000 3.414086 2.142622 4.272043 4.950212 2.896460 4.419587 3.132988 5.274928 2.922301 5.318419 4.287391 1.106250 6.752180 4.988550 5.943567 5.288294 5.233230 4.562876 6.296899 2.300099 0.000000 3.628575 2.128060 4.036548 4.683488 2.766722 4.539263 3.263533 5.018927 2.867221 5.105748 4.163416 1.103878 6.526407 4.932626 5.763745 4.657205 5.278476 5.060158 6.008090 2.429471 1.800816 0.000000 2.246893 2.087934 4.536147 4.716779 3.401982 4.000495 2.479655 5.791049 3.986737 6.179779 5.393972 1.100375 7.682753 6.326794 5.782737 4.767222 4.509454 4.472441 6.685234 3.652976 1.791653 1.805831 0.000000 8.421643 6.309865 4.522493 5.815255 4.896962 6.808732 7.188936 3.290664 4.223455 2.184831 2.893660 7.102081 1.107379 2.955219 5.794453 6.407846 7.799159 6.608948 3.520093 4.973406 7.019019 7.035952 8.142961 0.000000 8.498354 6.309951 4.520698 5.798453 4.901839 7.006508 7.276831 3.289967 4.227958 2.185134 2.895166 7.022010 1.107417 2.957115 5.891897 6.093608 7.949088 7.087327 3.515761 4.981453 7.140564 6.708216 8.053685 1.775372 0.000000 8.222669 6.281116 4.052992 5.064859 4.874106 6.327762 6.956301 2.644917 4.629049 2.176024 3.479347 7.300945 1.103308 4.077651 4.847261 5.502438 7.181942 6.293053 2.371927 5.591824 7.476212 7.213220 8.254407 1.784921 1.784912 0.000000 8.042488 5.704249 4.893782 6.381717 4.513054 7.228514 6.978790 4.217008 3.279618 2.889620 2.183793 5.896389 2.959406 1.107270 6.858239 6.677473 8.273318 7.320041 4.985206 3.490094 5.784634 5.433177 6.982103 3.084109 2.520152 4.024406 0.000000 7.970223 5.712730 4.895298 6.396715 4.513295 7.040070 6.894197 4.211866 3.281874 2.881471 2.183144 6.004037 2.942938 1.107084 6.771574 6.965410 8.132221 6.860663 4.979491 3.491811 5.648388 5.845602 7.097584 2.502075 3.066472 4.007841 1.775358 0.000000 7.241371 4.973794 4.874581 6.356099 4.049692 6.835141 6.317717 4.619562 2.633676 3.478280 2.178748 4.870838 4.078236 1.103150 6.993498 6.767675 7.912264 6.828033 5.594880 2.341207 4.489036 4.532537 5.948527 4.017498 4.024060 5.161628 1.785274 1.785434 0.000000 C12H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:13,14,12,4,6,8,9,10,11,3,5,7,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:29O1NC3CC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s2s6;s3;s5;s8;s9s10;s2;s10;s11;s4;s4;s6;s6;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3927787 0.4555254 0.3514338 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= 6555 NPrTT= 33235 LenC2= 6156 LenP2D= 20964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.58D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.185614409981 -595.121532598920 0.064081811062 -595.364479676107 -0.242947077188 -595.419525880962 -0.055046204855 -595.488856356071 -0.069330475109 -595.493418000189 -0.004561644118 -595.493777090800 -0.000359090611 -595.493827689101 -0.000050598301 -595.493831329530 -0.000003640429 -595.493856433567 -0.000025104037 -595.493856626797 -0.000000193230 -595.493856633241 -0.000000006444 -595.493856693712 -0.000000060471 -595.493856711831 -0.000000018118 -595.493856712203 -0.000000000372 -595.493856712251 -0.000000000048 -595.493856712259 -0.000000000008 -595.493856712 17 5.924643891860e+02 -3.129654463677e+03 1.069386471977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148943. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 4.36D+02 1.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 1.31D+02 2.28D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 4.45D-01 5.54D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 1.84D-04 1.07D-03. 50 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 2.27D-08 1.25D-05. 4 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 1.92D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 1.48D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.471 -2.128 142.483 -0.430 1.387 79.420 375.308 0.095 261.730 -1.671 5.371 130.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.100S 2017-12-18T12:44:59.000+01:00 -18.73217 -14.04304 -9.99773 -9.94801 -9.92377 -9.91487 -9.91325 -9.91053 -9.90978 -9.90765 -9.90354 -9.90209 -9.89519 -9.89396 -0.94681 -0.86702 -0.78119 -0.73965 -0.69849 -0.68916 -0.65023 -0.63131 -0.61898 -0.57132 -0.54643 -0.54116 -0.47131 -0.46618 -0.43587 -0.43368 -0.40787 -0.40164 -0.38909 -0.38701 -0.38501 -0.37345 -0.35795 -0.35543 -0.34852 -0.34239 -0.34093 -0.33729 -0.32820 -0.31971 -0.30158 -0.29496 -0.29035 -0.24962 -0.21677 -0.20107 -0.18239 -0.04546 -0.03461 -0.00517 0.06903 0.08120 0.09180 0.09815 0.10368 0.11095 0.11465 0.11746 0.12272 0.14141 0.14245 0.14447 0.15608 0.16575 0.16787 0.17111 0.17681 0.17935 0.18115 0.19359 0.20120 0.20436 0.20814 0.22118 0.22539 0.24153 0.25884 0.26271 0.26834 0.27639 0.28043 0.28360 0.29983 0.30887 0.32235 0.32920 0.33548 0.34596 0.35363 0.36153 0.36784 0.37728 0.39646 0.40011 0.40185 0.40603 0.41674 0.42382 0.43525 0.44347 0.44791 0.46389 0.47860 0.48352 0.49409 0.49935 0.51319 0.53554 0.55243 0.57040 0.59265 0.60615 0.63730 0.68124 0.69084 0.69698 0.73735 0.75457 0.77562 0.80223 0.85038 0.86426 0.86821 0.87179 0.89196 0.91572 0.93382 0.96095 0.98515 1.00206 1.01487 1.04105 1.05508 1.06995 1.09013 1.09583 1.11392 1.12506 1.13779 1.15048 1.16339 1.19299 1.19546 1.20586 1.24318 1.26727 1.34206 1.36265 1.36866 1.42656 1.51724 1.67112 22.30672 22.44230 22.54509 22.55929 22.60059 22.62395 22.63323 22.65027 22.66569 22.71023 22.73185 22.81801 31.53100 41.55877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H -0.259171 -0.210407 0.411479 -0.554315 0.252655 -0.489734 0.140257 -0.664855 -0.586586 0.347298 0.365894 -0.658775 -0.820872 -0.818572 0.232947 0.228443 0.248519 0.239436 0.237825 0.248804 0.228346 0.234496 0.282964 0.225152 0.224927 0.230971 0.226293 0.226251 0.230331 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 -0.259171 -0.210407 0.411479 -0.092925 0.252655 -0.001779 0.140257 -0.427031 -0.337782 0.347298 0.365894 0.087031 -0.139821 -0.135698 0.00000 -1.59999819e+00 -1.15708904e-01 -5.66856163e-02 2.02471303e+02 -2.12763056e+00 1.42483435e+02 -4.30290021e-01 1.38710521e+00 7.94197674e+01 -16.6556 -4.8197 -0.0006 -0.0005 -0.0004 4.9201 71.4151 80.1420 109.1132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.4092 80.1297 109.1088 133.2671 152.8794 169.2288 217.2029 225.2358 241.3028 282.5541 290.2663 349.3364 368.4522 381.4070 397.3125 448.7039 466.5056 490.7452 551.9303 569.6042 618.2399 628.5726 682.1010 716.5020 748.0343 762.7354 857.4854 869.3305 888.7811 891.8256 972.4127 997.7094 1008.4286 1025.5575 1030.3328 1052.5104 1059.7247 1115.4523 1120.5208 1153.5103 1162.9402 1198.3550 1207.4528 1239.0502 1273.4832 1305.7182 1314.1535 1327.8757 1343.3731 1379.7492 1393.1243 1406.0722 1414.7732 1424.4821 1448.7826 1461.7457 1462.3836 1473.3313 1474.2142 1478.7837 1479.2631 1498.7248 1511.8734 1582.7919 1599.2495 1632.6226 2965.2987 2966.0800 2968.9923 2981.3473 2989.6626 3036.5348 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