Gaussian 09 GINC-KIMIK2063 CBGUSER 000231475 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,10,11,9,6,4,8,7,3,5,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s2;s7;s8;s4;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3988.inp" -scrdir="/scratch/" chk=000231475.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231475 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 16 14 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 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 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 1.0078250 1.0078250 0 2 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 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 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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 5 30 4 10 11 4 5 6 14 15 7 8 16 9 12 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 1.3848 0.9852 1.5028 1.4936 1.4946 1.5075 1.4113 1.3964 1.1155 1.1158 1.4076 1.4041 1.0927 1.4012 1.494 1.4014 1.4952 1.0882 1.1007 1.1033 1.0994 1.1018 1.0996 1.1016 1.099 1.0992 1.0995 1.0973 1.0999 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 4 4 5 2 2 2 3 3 14 1 1 3 3 3 8 5 5 9 6 6 9 7 7 8 2 2 2 18 18 19 2 2 2 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 30 10 11 11 5 6 6 3 14 15 14 15 15 3 7 7 8 16 16 9 12 12 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.6895 110.7867 109.7905 110.1873 119.9976 121.7789 118.2054 110.8926 108.1231 112.98 108.1808 110.0711 106.3629 114.9391 122.9564 122.1042 120.8712 118.7175 120.408 118.0803 121.1013 120.8185 119.8176 119.941 120.2367 120.9208 119.386 119.6932 108.9653 108.8236 114.9139 107.26 108.5914 108.024 108.8336 115.0424 109.0198 108.2131 106.9693 108.468 111.6299 111.5678 111.988 108.5508 106.4114 106.4012 112.4164 110.6324 112.0351 107.3426 106.9917 107.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 16 16 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 9 1 1 2 2 2 2 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 5 5 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 3 7 3 14 15 3 14 15 18 19 20 18 19 20 21 22 23 21 22 23 2 14 15 2 14 15 1 7 1 7 8 16 8 16 9 12 9 12 9 13 9 13 8 17 8 17 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 29 -178.6955 1.5032 -68.2144 173.3388 55.9018 169.8559 51.4091 -66.0279 176.2422 59.5875 -61.6627 -62.0606 -178.7154 60.0345 -178.2442 60.1648 -61.9006 59.4692 -62.1219 175.8127 139.6768 -101.9113 13.918 -41.8955 76.5164 -167.6543 -1.2857 178.5174 -179.769 0.0342 -178.6815 1.9781 -0.2267 -179.5671 179.8599 -0.1382 0.0726 -179.9255 0.311 179.5182 179.6403 -1.1525 0.0109 -179.9156 -179.991 0.0825 -60.7787 60.8729 -179.9806 119.2233 -119.1251 0.0214 -0.1997 179.7265 -179.4045 0.5218 152.5178 -87.4911 31.9879 -28.2784 91.7127 -148.8083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5960 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.42D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00439 0.00457 0.00534 0.00828 0.00846 0.01479 0.01541 0.01571 0.01790 0.01880 0.01967 0.01993 0.02057 0.02073 0.02082 0.02235 0.04872 0.06251 0.06826 0.06931 0.06998 0.07140 0.07211 0.07229 0.07272 0.07288 0.09883 0.13492 0.14601 0.15867 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16025 0.16039 0.16061 0.16108 0.16318 0.16595 0.17747 0.18822 0.23303 0.23436 0.23489 0.24421 0.24854 0.24997 0.25092 0.26500 0.28406 0.31889 0.32061 0.32114 0.32441 0.32902 0.33127 0.33370 0.33483 0.33549 0.33623 0.33699 0.33736 0.33742 0.33783 0.33830 0.33921 0.34069 0.34193 0.34273 0.34531 0.35102 0.41112 0.41599 0.43073 0.45168 0.45446 0.47161 0.49514 0.51028 RFO step: Lambda=-8.78291391D-08. 1 2 3 0.00191547 0.00000273 0.00000000 0.00000236 0.00000016 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.67782 1.86907 2.80292 2.79225 2.78815 2.88200 2.67753 2.66989 2.09571 2.11002 2.68578 2.67644 2.07214 2.67366 2.87209 2.67707 2.87276 2.07447 2.08808 2.08506 2.11661 2.08846 2.11710 2.08793 2.09730 2.09637 2.08346 2.08765 2.09357 2.08736 1.92770 1.96139 1.95972 1.95418 2.09953 2.12127 2.06203 1.97370 1.87663 1.95907 1.89685 1.90390 1.84833 2.03740 2.11983 2.12594 2.12908 2.04276 2.11132 2.05974 2.10245 2.12099 2.06164 2.11037 2.11105 2.12789 2.07103 2.08427 1.91459 1.91554 1.97062 1.88857 1.88801 1.88449 1.91189 1.98147 1.91650 1.88047 1.88573 1.88512 1.96153 1.95920 1.92982 1.88068 1.86240 1.86490 1.94794 1.94306 1.94391 1.87195 1.88407 1.86917 -3.08606 0.06121 -1.25388 2.93525 0.90932 2.80759 0.71354 -1.31239 3.04981 0.97702 -1.12627 -1.00872 -3.08150 1.09839 -3.06961 1.11076 -1.00134 0.98802 -1.11480 3.05629 2.70531 -1.49543 0.51216 -0.46531 1.61713 -2.65846 -0.01318 3.12272 -3.12671 0.00919 -3.11720 0.03291 -0.00404 -3.13711 3.13032 -0.01245 -0.00532 3.13510 -0.00472 3.11980 3.12802 -0.03064 -0.00394 3.13885 3.13884 -0.00155 -1.05234 1.07105 -3.13143 2.08803 -2.07177 0.00894 0.00883 -3.13397 -3.11569 0.02469 2.69167 -1.50039 0.58450 -0.46748 1.62365 -2.57464 0.00009 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00010 0.00004 0.00010 0.00023 0.00018 -0.00005 -0.00012 -0.00006 -0.00004 0.00010 0.00002 0.00008 0.00003 -0.00001 0.00008 -0.00004 0.00001 0.00004 -0.00005 -0.00008 0.00012 -0.00008 0.00011 -0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00022 -0.00003 -0.00038 -0.00033 -0.00019 0.00017 0.00001 0.00017 0.00010 -0.00026 -0.00004 -0.00006 0.00009 -0.00009 0.00012 -0.00003 0.00007 -0.00007 0.00000 0.00003 0.00004 -0.00007 -0.00010 -0.00005 0.00015 0.00002 -0.00015 0.00013 0.00000 0.00015 -0.00022 0.00016 -0.00009 0.00002 0.00000 -0.00026 0.00016 -0.00001 0.00015 -0.00003 0.00001 -0.00006 -0.00010 0.00000 0.00004 0.00012 -0.00012 -0.00003 -0.00012 0.00006 0.00017 0.00005 0.00042 0.00036 -0.00110 -0.00122 -0.00125 -0.00031 -0.00044 -0.00047 0.00041 0.00013 0.00015 -0.00039 -0.00068 -0.00066 -0.00085 -0.00066 -0.00057 -0.00023 -0.00004 0.00005 0.00245 0.00266 0.00271 0.00219 0.00240 0.00245 -0.00015 -0.00009 0.00010 0.00016 0.00023 0.00009 -0.00003 -0.00017 -0.00010 0.00004 -0.00017 -0.00002 -0.00008 -0.00013 0.00006 0.00002 0.00005 0.00004 -0.00010 -0.00010 0.00061 0.00057 0.00061 0.00076 0.00072 0.00076 0.00007 0.00008 0.00012 0.00012 0.00145 0.00143 0.00140 0.00141 0.00139 0.00135 0.00011 0.00001 0.00018 0.00004 0.00005 -0.00006 0.00000 0.00001 -0.00006 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00009 -0.00015 -0.00020 -0.00012 0.00007 -0.00007 0.00001 -0.00011 -0.00014 0.00004 0.00002 0.00011 0.00009 0.00004 -0.00006 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00018 0.00001 0.00011 0.00009 0.00001 -0.00005 -0.00009 -0.00012 0.00008 0.00011 0.00008 -0.00001 -0.00006 -0.00002 0.00002 0.00001 0.00007 0.00000 -0.00010 -0.00001 0.00005 0.00004 0.00003 -0.00020 0.00000 0.00025 0.00039 0.00034 0.00071 0.00084 0.00080 0.00038 0.00036 0.00048 -0.00012 -0.00014 -0.00002 -0.00013 -0.00014 -0.00009 0.00034 0.00033 0.00038 -0.00038 -0.00061 -0.00043 -0.00018 -0.00041 -0.00023 0.00034 0.00014 0.00015 -0.00005 -0.00033 -0.00007 -0.00014 0.00013 -0.00003 -0.00009 0.00018 0.00013 0.00019 0.00031 -0.00009 0.00003 -0.00013 -0.00018 -0.00007 -0.00013 0.00078 0.00076 0.00079 0.00073 0.00070 0.00074 -0.00005 0.00000 -0.00017 -0.00011 0.00222 0.00222 0.00218 0.00234 0.00233 0.00230 0.00021 0.00006 0.00029 0.00027 0.00023 -0.00011 -0.00013 -0.00005 -0.00010 0.00009 -0.00001 0.00006 0.00003 -0.00003 0.00010 -0.00003 0.00000 0.00004 -0.00005 -0.00010 0.00013 -0.00008 0.00012 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00031 -0.00018 -0.00058 -0.00045 -0.00012 0.00010 0.00001 0.00005 -0.00003 -0.00022 -0.00001 0.00005 0.00018 -0.00005 0.00006 -0.00001 0.00004 -0.00005 0.00001 0.00001 0.00007 -0.00008 -0.00009 -0.00009 0.00018 0.00004 -0.00019 0.00016 -0.00001 -0.00003 -0.00022 0.00027 -0.00001 0.00002 -0.00004 -0.00035 0.00004 0.00007 0.00026 0.00005 0.00000 -0.00013 -0.00012 0.00002 0.00005 0.00019 -0.00012 -0.00013 -0.00013 0.00011 0.00021 0.00008 0.00022 0.00036 -0.00085 -0.00084 -0.00091 0.00040 0.00040 0.00033 0.00079 0.00049 0.00063 -0.00051 -0.00081 -0.00068 -0.00098 -0.00080 -0.00066 0.00011 0.00029 0.00043 0.00207 0.00205 0.00228 0.00201 0.00199 0.00222 0.00020 0.00005 0.00025 0.00010 -0.00011 0.00002 -0.00016 -0.00004 -0.00014 -0.00005 0.00002 0.00010 0.00011 0.00018 -0.00003 0.00005 -0.00008 -0.00014 -0.00017 -0.00023 0.00140 0.00133 0.00141 0.00149 0.00143 0.00150 0.00002 0.00008 -0.00005 0.00000 0.00367 0.00365 0.00358 0.00375 0.00372 0.00365 2.67803 1.86912 2.80320 2.79252 2.78838 2.88189 2.67740 2.66984 2.09561 2.11011 2.68577 2.67650 2.07217 2.67363 2.87219 2.67703 2.87276 2.07451 2.08803 2.08496 2.11674 2.08837 2.11722 2.08787 2.09731 2.09635 2.08346 2.08761 2.09353 2.08735 1.92739 1.96122 1.95914 1.95373 2.09942 2.12137 2.06205 1.97375 1.87660 1.95885 1.89684 1.90395 1.84851 2.03734 2.11989 2.12593 2.12912 2.04270 2.11133 2.05975 2.10252 2.12091 2.06154 2.11029 2.11123 2.12793 2.07084 2.08442 1.91457 1.91551 1.97041 1.88884 1.88800 1.88452 1.91184 1.98113 1.91654 1.88054 1.88599 1.88517 1.96153 1.95907 1.92970 1.88070 1.86246 1.86509 1.94781 1.94294 1.94378 1.87206 1.88428 1.86925 -3.08584 0.06157 -1.25472 2.93441 0.90842 2.80799 0.71394 -1.31205 3.05061 0.97751 -1.12564 -1.00923 -3.08232 1.09771 -3.07059 1.10996 -1.00200 0.98813 -1.11451 3.05672 2.70738 -1.49338 0.51444 -0.46330 1.61912 -2.65624 -0.01299 3.12277 -3.12646 0.00929 -3.11730 0.03293 -0.00420 -3.13715 3.13018 -0.01250 -0.00530 3.13520 -0.00462 3.11998 3.12799 -0.03059 -0.00402 3.13871 3.13868 -0.00178 -1.05094 1.07238 -3.13002 2.08952 -2.07034 0.01044 0.00885 -3.13389 -3.11575 0.02470 2.69534 -1.49674 0.58808 -0.46373 1.62738 -2.57099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.008953 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.002866e-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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 5 30 4 10 11 4 5 6 14 15 7 8 16 9 12 9 13 17 18 19 20 21 22 23 24 25 26 27 28 29 1.417 0.9891 1.4832 1.4776 1.4754 1.5251 1.4169 1.4128 1.109 1.1166 1.4213 1.4163 1.0965 1.4148 1.5198 1.4166 1.5202 1.0978 1.105 1.1034 1.1201 1.1052 1.1203 1.1049 1.1098 1.1094 1.1025 1.1047 1.1079 1.1046 -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 = -0.0001|-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 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 5 4 4 10 4 4 5 2 2 2 3 3 14 1 1 3 3 3 8 5 5 9 6 6 9 7 7 8 2 2 2 18 18 19 2 2 2 21 21 22 7 7 7 24 24 25 8 8 8 27 27 28 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 30 10 11 11 5 6 6 3 14 15 14 15 15 3 7 7 8 16 16 9 12 12 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.4492 112.3796 112.2835 111.9665 120.2944 121.5396 118.1458 113.0844 107.523 112.2465 108.6817 109.0853 105.9017 116.7342 121.4574 121.8076 121.9872 117.0414 120.9696 118.0145 120.4616 121.5238 118.123 120.9156 120.9541 121.9189 118.6613 119.4198 109.6979 109.7525 112.9084 108.2069 108.1749 107.9734 109.5431 113.5301 109.8075 107.7433 108.0444 108.0096 112.3872 112.2537 110.5707 107.7548 106.7078 106.8508 111.6086 111.3294 111.3776 107.2548 107.9495 107.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 16 16 5 5 12 12 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 1 1 2 2 2 2 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 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 3 7 3 14 15 3 14 15 18 19 20 18 19 20 21 22 23 21 22 23 2 14 15 2 14 15 1 7 1 7 8 16 8 16 9 12 9 12 9 13 9 13 8 17 8 17 24 25 26 24 25 26 7 17 7 17 27 28 29 27 28 -176.818 3.5068 -71.8419 168.1774 52.1005 160.8633 40.8827 -75.1943 174.7414 55.9793 -64.5305 -57.7952 -176.5572 62.9329 -175.8757 63.6418 -57.3725 56.6094 -63.8731 175.1125 155.0031 -85.6817 29.3448 -26.6605 92.6546 -152.3188 -0.7552 178.9187 -179.1472 0.5268 -178.6022 1.8859 -0.2313 -179.7432 179.3541 -0.7135 -0.3046 179.6278 -0.2707 178.7515 179.2223 -1.7554 -0.2258 179.8427 179.8425 -0.089 -60.2945 61.3664 -179.4175 119.6355 -118.7036 0.5125 0.5057 -179.5633 -178.5161 1.4148 154.2211 -85.9659 33.4895 -26.7845 93.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,9,6,4,8,7,3,5,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s2;s7;s8;s4;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.040912 0.000000 2.357415 2.479215 0.000000 2.749468 1.502758 1.507477 0.000000 1.384771 3.693014 1.411286 2.528149 0.000000 3.637468 2.936110 1.396385 2.537630 2.409244 0.000000 2.453488 4.862670 2.466681 3.837215 1.407585 2.819599 0.000000 4.166593 4.294065 2.435884 3.828211 2.784144 1.404116 2.438272 0.000000 3.702221 5.083223 2.817484 4.324486 2.408624 2.427370 1.401212 1.401351 0.000000 4.210110 1.493556 3.013383 2.466184 3.920735 3.460423 4.960254 4.585529 5.219569 0.000000 4.995402 1.494572 3.787409 2.452127 4.926346 4.316314 6.198682 5.708044 6.506252 2.450529 0.000000 2.934970 6.166441 3.834746 5.052549 2.527018 4.313577 1.493986 3.809112 2.518008 6.141748 7.437362 0.000000 5.661336 5.235818 3.799956 5.047000 4.279264 2.510516 3.805328 1.495163 2.511876 5.522881 6.589913 5.028669 0.000000 3.298453 2.132014 2.136862 1.115495 3.116264 2.942533 4.356771 4.219596 4.780884 3.417278 2.606031 5.555106 5.338520 0.000000 2.254728 2.193754 2.161481 1.115800 2.616247 3.439896 4.020488 4.592466 4.812435 2.736761 2.798965 4.986463 5.926882 1.786235 0.000000 4.502901 2.652302 2.147136 2.734755 3.398353 1.092704 3.912276 2.172260 3.420762 3.360926 3.897181 5.406248 2.726509 2.986952 3.793716 0.000000 4.598499 6.138376 3.905628 5.412619 3.397727 3.412155 2.154968 2.158391 1.088172 6.205277 7.574439 2.721250 2.715519 5.844917 5.879580 4.318747 0.000000 5.307447 2.123838 3.962124 3.414987 4.950923 4.142893 5.902314 5.220615 5.998557 1.100662 2.699220 7.115516 5.931136 4.238470 3.765900 3.810707 6.931888 0.000000 3.927251 2.123999 2.638224 2.693881 3.393739 2.905452 4.204190 3.798595 4.355871 1.103307 3.403238 5.385547 4.737342 3.730272 3.045823 3.014283 5.278410 1.774645 0.000000 4.044968 2.196092 3.493550 2.799695 4.106267 4.242596 5.224540 5.320119 5.731620 1.099403 2.770867 6.215934 6.395049 3.780311 2.611236 4.312637 6.714947 1.786540 1.782303 0.000000 5.946982 2.123876 4.587886 3.405821 5.785658 4.899216 6.985361 6.250302 7.162707 2.676499 1.101785 8.266709 6.961536 3.621248 3.802036 4.314272 8.198149 2.453677 3.675689 3.086517 0.000000 4.901276 2.198645 4.218185 2.772228 5.131963 5.010653 6.485963 6.378227 7.000656 2.789121 1.099566 7.579399 7.400729 2.980011 2.666383 4.769606 8.081739 3.146216 3.801086 2.660652 1.783334 0.000000 5.317638 2.126098 4.023049 2.697705 5.209183 4.466485 6.464943 5.864688 6.720133 3.402011 1.101570 7.731093 6.681574 2.373021 3.179104 3.965746 7.782856 3.677164 4.229002 3.796942 1.770831 1.786026 0.000000 2.948094 6.298019 4.199017 5.271817 2.861977 4.827562 2.156431 4.455003 3.246622 6.044303 7.539318 1.098990 5.705010 5.924548 5.031226 5.898400 3.480190 7.008926 5.288892 5.957653 8.335230 7.568348 7.965835 0.000000 2.946871 6.540425 4.197853 5.259613 2.861739 4.825255 2.155813 4.453954 3.245527 6.689826 7.689010 1.099183 5.699574 5.590419 5.100466 5.898145 3.478296 7.720440 6.060940 6.705139 8.606713 7.760131 7.875342 1.784550 0.000000 4.018646 6.996481 4.627371 5.960275 3.446877 4.836322 2.161235 4.029181 2.629954 6.939878 8.331075 1.099498 4.999397 6.442325 5.998537 5.910095 2.368711 7.850593 6.089974 7.094871 9.113521 8.548590 8.610619 1.760530 1.760567 0.000000 6.182498 6.108354 4.570561 5.909826 4.809679 3.396229 4.064220 2.165831 2.681849 6.202058 7.514675 5.063978 1.097293 6.294617 6.703076 3.728874 2.471807 6.588630 5.300723 7.018616 7.861750 8.284626 7.685152 5.693805 5.834474 4.819153 0.000000 6.128366 5.746849 4.278023 5.454848 4.773523 3.017456 4.304899 2.145760 3.049558 6.262154 6.995357 5.477272 1.099909 5.529869 6.380925 3.125815 3.165023 6.689473 5.582921 7.149814 7.408721 7.840605 6.916508 6.291912 5.986740 5.409252 1.770136 0.000000 6.146469 4.962993 4.059237 5.093503 4.802264 2.686615 4.561583 2.162126 3.382273 5.198947 6.252554 5.872315 1.098552 5.418146 6.048228 2.498592 3.699518 5.415574 4.482780 6.169881 6.461114 7.146365 6.380827 6.442389 6.582272 5.927422 1.765051 1.768840 0.000000 0.985194 5.001938 3.211249 3.734082 1.973982 4.375721 2.528743 4.660775 3.913591 5.050989 5.956741 2.460501 6.140010 4.247426 3.193111 5.323483 4.642855 6.138031 4.679227 4.805401 6.899494 5.804255 6.289914 2.317069 2.332864 3.554177 6.528964 6.606151 6.730679 0.000000 1.1122360 0.5418029 0.4001758 -9.89863 -9.89798 -9.89324 -9.89311 -9.89188 -9.88712 -9.87953 -9.87566 -0.97280 -0.82022 -0.77448 -0.70965 -0.69593 -0.63406 -0.62316 -0.61099 -0.60820 -0.54715 -0.52585 -0.49813 -0.47950 -0.43711 -0.40820 -0.40795 -0.38957 -0.38824 -0.38290 -0.36994 -0.36263 -0.35361 -0.34632 -0.34453 -0.33866 -0.33346 -0.31330 -0.31174 -0.30684 -0.30348 -0.29281 -0.27654 -0.26964 -0.20590 -0.17717 -0.15512 -0.02365 -0.00840 0.03298 0.08441 0.10151 0.10536 0.11014 0.11247 0.11891 0.12134 0.14289 0.14337 0.15534 0.16179 0.16386 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0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,9,6,4,8,7,3,5,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s2;s7;s8;s4;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222699 0.000000 2.412882 2.509931 0.000000 2.824186 1.483239 1.525089 0.000000 1.417043 3.787429 1.416888 2.552166 0.000000 3.702607 2.910847 1.412846 2.564419 2.427408 0.000000 2.475888 4.959035 2.479982 3.871601 1.421254 2.832726 0.000000 4.248053 4.309675 2.474284 3.875711 2.831890 1.416312 2.475500 0.000000 3.744747 5.137502 2.832961 4.357823 2.431197 2.429880 1.414842 1.416642 0.000000 4.634436 1.477594 3.103220 2.460115 4.195929 3.388225 5.238251 4.602291 5.377091 0.000000 5.173241 1.475427 3.797955 2.456934 4.996160 4.262962 6.260979 5.676844 6.515529 2.447683 0.000000 2.933051 6.306851 3.867305 5.102872 2.553439 4.352519 1.519845 3.872039 2.561314 6.521944 7.548843 0.000000 5.767787 5.241602 3.865177 5.117424 4.351879 2.555255 3.867106 1.520198 2.556025 5.461085 6.536374 5.115493 0.000000 3.146855 2.102478 2.153899 1.109002 3.023437 3.087371 4.309576 4.349978 4.816787 3.387746 2.539172 5.473028 5.541278 0.000000 2.416719 2.168119 2.164769 1.116573 2.673050 3.424407 4.075849 4.610328 4.839204 2.700703 2.879091 5.073849 5.954866 1.776279 0.000000 4.557572 2.521269 2.146433 2.728579 3.407355 1.096530 3.928809 2.192405 3.436240 3.067637 3.753051 5.448444 2.785699 3.186452 3.727623 0.000000 4.635926 6.204964 3.930706 5.455555 3.424307 3.427224 2.167198 2.177094 1.097762 6.379023 7.592111 2.756124 2.759886 5.892305 5.914118 4.351361 0.000000 5.729122 2.122466 4.039619 3.411158 5.215423 4.047205 6.176848 5.206550 6.144183 1.104965 2.684504 7.508160 5.813907 4.211033 3.745184 3.473519 7.097079 0.000000 4.363410 2.121949 2.741228 2.683095 3.706827 2.831676 4.532107 3.835019 4.556309 1.103366 3.399830 5.815321 4.687396 3.728866 2.965061 2.708655 5.495059 1.788919 0.000000 4.583969 2.174000 3.624842 2.805456 4.464621 4.217838 5.595134 5.395391 5.964195 1.120064 2.780402 6.712753 6.386810 3.729988 2.580731 4.073429 6.968289 1.802101 1.798516 0.000000 6.169661 2.118770 4.595106 3.408242 5.877010 4.806343 7.064203 6.179740 7.162772 2.672309 1.105163 8.413634 6.838673 3.569549 3.870012 4.096704 8.205906 2.432051 3.669122 3.100381 0.000000 5.170647 2.179866 4.283805 2.804061 5.283281 5.007094 6.638104 6.411981 7.090143 2.796577 1.120319 7.792700 7.403881 2.905315 2.784404 4.657505 8.182561 3.134391 3.811324 2.664129 1.797540 0.000000 5.325077 2.121901 3.982299 2.691611 5.154454 4.424253 6.400701 5.811343 6.647705 3.401353 1.104886 7.678270 6.645847 2.301800 3.260856 3.919425 7.714284 3.673295 4.226499 3.803799 1.788471 1.800362 0.000000 2.945180 6.503847 4.240934 5.327359 2.898249 4.880463 2.196943 4.535647 3.305499 6.524562 7.735571 1.109844 5.812851 5.825463 5.087041 5.951444 3.530543 7.533154 5.810668 6.549028 8.598489 7.850445 7.987726 0.000000 2.948330 6.662844 4.246782 5.327346 2.903041 4.879730 2.194908 4.528284 3.298337 7.065873 7.775177 1.109351 5.793122 5.492355 5.261725 5.953675 3.521127 8.090445 6.485964 7.221331 8.716416 7.970676 7.775988 1.792571 0.000000 4.018392 7.115639 4.647833 6.001037 3.464151 4.857066 2.168642 4.067755 2.652704 7.281813 8.416432 1.102521 5.061624 6.380161 6.067904 5.939483 2.384031 8.206419 6.481348 7.551809 9.226707 8.737527 8.540368 1.775069 1.776318 0.000000 6.276562 6.165598 4.632313 5.982894 4.874569 3.438954 4.112470 2.183662 2.712135 6.226623 7.516451 5.133989 1.104735 6.474341 6.721223 3.794718 2.495306 6.585035 5.339955 7.087282 7.819062 8.336682 7.683987 5.790927 5.905666 4.862333 0.000000 6.238718 5.681429 4.345435 5.522536 4.853165 3.064620 4.382366 2.182557 3.115372 6.132186 6.847647 5.583685 1.107871 5.741482 6.447827 3.182050 3.241111 6.462969 5.485520 7.099215 7.153588 7.777094 6.784313 6.415653 6.099062 5.498635 1.781542 0.000000 6.255582 4.971518 4.123898 5.163115 4.870300 2.734026 4.616135 2.180661 3.416506 5.051876 6.214274 5.951424 1.104585 5.663864 6.038083 2.568714 3.734837 5.210207 4.319102 6.050558 6.347898 7.132038 6.414631 6.540522 6.672899 5.980501 1.786805 1.779595 0.000000 0.989067 5.191908 3.249911 3.809448 1.991381 4.414941 2.521372 4.709605 3.922389 5.510753 6.155955 2.419343 6.211095 4.103193 3.360885 5.358242 4.640741 6.606909 5.147970 5.405670 7.149964 6.113277 6.303213 2.268312 2.309339 3.517011 6.580951 6.688908 6.802843 0.000000 1.0864916 0.5280254 0.3849021 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 5946 LenP2D= 19970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.294328389680 -558.387924610539 -0.093596220859 -558.557679181465 -0.169754570926 -558.563103893361 -0.005424711896 -558.573673417209 -0.010569523848 -558.574114492681 -0.000441075471 -558.574125676332 -0.000011183652 -558.574129567477 -0.000003891144 -558.574122850914 0.000006716563 -558.574122854418 -0.000000003504 -558.574123032046 -0.000000177629 -558.574123092157 -0.000000060110 -558.574123099184 -0.000000007028 -558.574123099308 -0.000000000124 -558.574123099337 -0.000000000029 -558.574123099344 -0.000000000007 -558.574123099 16 5.561364827798e+02 -2.909403414582e+03 9.901362624191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16329871e-01 5.54677658e-01 -1.95466144e-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 27 28 29 30 8 7 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 1 1 -0.002473598 0.023041262 0.000272729 -0.007853902 0.014732878 -0.000160779 0.000569451 0.006393536 0.000730889 -0.006502262 -0.003945533 0.002613593 -0.004381708 -0.012785252 0.001377541 -0.001657248 -0.004293984 0.001099449 0.002703348 -0.002157322 -0.000034651 0.000070108 -0.007156457 -0.001808627 -0.001423015 0.000116776 0.000005442 0.006353912 -0.014371018 0.005783675 0.007167606 -0.016065577 0.000976194 0.006455691 0.005874631 -0.001204597 0.002177615 -0.010897272 0.000258044 -0.002483067 -0.000692286 -0.004005630 -0.000957794 -0.002472414 -0.001113813 -0.002170143 -0.000687325 -0.000618120 0.005547296 -0.001281576 -0.001299499 -0.002626257 -0.001336597 -0.000933793 0.000455604 0.000444549 -0.000061044 -0.003191914 0.010861470 -0.000330250 -0.001616249 -0.000812698 -0.001923929 -0.001041042 0.010744180 -0.002540722 0.000362775 0.000681820 0.002793172 -0.000312780 0.005735651 -0.004657216 0.001085720 0.005798006 0.004001095 0.000922860 -0.002185448 -0.000185300 0.004607240 -0.000141587 -0.002179685 0.001597759 -0.003461570 0.004390988 -0.003555682 -0.001975376 -0.000598451 0.002169675 0.002294534 -0.000646705 0.023041262 0.005307402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.579878520022 -558.579900553967 -0.000022033945 -558.579900376888 0.000000177079 -558.579900680935 -0.000000304047 -558.579900686543 -0.000000005609 -558.579900689443 -0.000000002900 -558.579900689644 -0.000000000200 -558.579900689638 0.000000000005 -558.579900690 8 5.556878498698e+02 -2.891853790107e+03 9.815926845230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 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 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 -18.784156 -13.981622 -9.951009 -9.910690 -9.908958 -9.903291 -9.903252 -9.899164 -9.898733 -9.898659 -9.892128 -9.883496 -9.881940 -0.959876 -0.827900 -0.769092 -0.703899 -0.692570 -0.633073 -0.627069 -0.610739 -0.606651 -0.544385 -0.521539 -0.498225 -0.476023 -0.433503 -0.411525 -0.410473 -0.389708 -0.385304 -0.382020 -0.369049 -0.359953 -0.352286 -0.347694 -0.341574 -0.337627 -0.331738 -0.315922 -0.313494 -0.311971 -0.307474 -0.294425 -0.277962 -0.268185 -0.204991 -0.179410 -0.153028 -0.024833 -0.013336 0.032461 0.082731 0.096496 0.102317 0.105236 0.108296 0.117371 0.119584 0.141621 0.142408 0.151951 0.158755 0.160088 0.168258 0.171763 0.173354 0.178283 0.179821 0.186516 0.187890 0.201272 0.207794 0.212014 0.218248 0.234970 0.243603 0.252773 0.263702 0.267957 0.269412 0.283171 0.294388 0.302429 0.314502 0.321566 0.324836 0.331430 0.338641 0.347323 0.354058 0.365119 0.380167 0.383089 0.392824 0.406500 0.413335 0.425797 0.438911 0.444713 0.446725 0.465323 0.471936 0.489321 0.498461 0.525666 0.531818 0.560457 0.566427 0.601895 0.642436 0.653837 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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 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85946 0.94644 0.89871 1.15506 0.98976 1.31020 0.37594 0.23776 0.53139 1.15939 0.83095 0.83239 0.72620 0.92168 1.16156 0.92628 0.10612 0.37062 0.06799 1.17435 0.81390 0.75276 0.39279 0.89353 0.91811 0.78744 -0.14222 -0.16779 0.23755 1.17430 0.81414 0.72746 0.67887 0.83876 0.87920 0.92719 0.06678 0.16275 0.20342 1.17442 0.81380 0.76147 0.43306 0.94860 0.75474 0.83431 0.10211 0.05500 0.20751 1.17436 0.81391 0.74651 0.59507 0.93242 0.92269 0.76595 0.13505 0.21577 0.24462 1.17433 0.81400 0.74744 0.37271 0.88271 0.91079 0.80816 -0.18996 -0.10731 0.23464 1.17439 0.81405 0.75381 0.37610 0.91417 0.89502 0.77350 -0.26128 -0.13355 0.20568 1.17438 0.81397 0.74842 0.57335 0.92565 0.90747 0.78284 0.24229 0.17028 0.26511 1.17429 0.81434 0.73301 0.69414 0.95411 0.93197 0.78943 0.22762 0.22404 0.08720 1.17430 0.81433 0.73461 0.68320 0.81978 0.93208 0.92016 0.11542 0.21564 0.20568 1.17419 0.81432 0.71880 0.74813 0.90385 0.90925 0.91784 0.23095 0.23861 0.21511 1.17420 0.81432 0.72311 0.73181 0.92886 0.87745 0.92227 0.24869 0.16675 0.23643 0.51185 0.26488 0.50901 0.26215 0.51081 0.20653 0.51716 0.24949 0.51380 0.26741 0.51287 0.23767 0.50863 0.30317 0.51337 0.26707 0.50923 0.30415 0.51371 0.26037 0.50753 0.26458 0.50731 0.25983 0.51011 0.24087 0.51115 0.27054 0.50795 0.26041 0.51033 0.26462 0.48478 0.14840 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 30 O N 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 H H -0.437014 -0.103187 0.339576 -0.472877 -0.085015 -0.546345 0.352495 0.488111 -0.603758 -0.630147 -0.615198 -0.871057 -0.823873 0.223273 0.228847 0.282659 0.233355 0.218792 0.249460 0.188199 0.219551 0.186622 0.225921 0.227896 0.232860 0.249012 0.218315 0.231648 0.225054 0.366823 0.00000 4.65320695e-01 3.65110413e-01 -1.77969926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1827 0.9280 -0.4524 1.5699 -68.9215 -74.0776 -81.2407 4.2547 -0.2891 0.0179 5.8251 0.6690 -6.4941 4.2547 -0.2891 0.0179 12.4613 9.0036 14.0826 26.0474 6.9899 0.9662 -4.6119 -0.4637 0.5731 -2.0430 -2476.8005 -1118.5211 -263.8297 -10.1082 -32.2020 22.4300 -32.8701 -26.3595 -27.2047 -601.9481 -480.6101 -243.2294 1.9754 0.4045 -6.1768 0 -558.5799007 9.836E-9 2.844E-5 4.3308061,0.4973916,-4.8281977,3.1632792,-0.2149561,0.0132906 C01 [X(C11H17N1O1)] 0.4653207 0.3651104 -0.1779699 @ -0.000067380 0.000090148 0.000012177 -0.000001171 -0.000051269 -0.000014794 0.000024195 0.000070626 -0.000007370 0.000030256 0.000044214 0.000053740 -0.000019359 -0.000134832 -0.000018073 0.000030987 -0.000009801 0.000042007 0.000009789 -0.000035621 -0.000000803 -0.000004363 -0.000012830 0.000006153 -0.000023335 0.000033948 -0.000004859 0.000013181 -0.000060557 -0.000023881 -0.000008391 -0.000044545 0.000033628 0.000042061 0.000026779 -0.000000819 0.000006758 -0.000041697 -0.000000192 -0.000001460 -0.000018027 -0.000020895 -0.000001359 0.000007596 -0.000021681 -0.000014694 0.000002769 -0.000007032 0.000010984 0.000010359 -0.000000414 -0.000005005 0.000011675 0.000003151 -0.000011724 0.000011456 0.000013760 -0.000008956 0.000024328 -0.000013488 0.000011364 0.000014076 -0.000010950 -0.000003119 0.000030928 -0.000017755 0.000005090 0.000014952 -0.000011542 -0.000008567 -0.000002336 0.000003525 -0.000010669 -0.000008619 -0.000000587 -0.000007292 -0.000012197 -0.000008327 0.000006311 0.000017855 0.000025389 -0.000021575 0.000014332 0.000003635 -0.000000897 0.000015578 -0.000005045 0.000028342 -0.000009290 -0.000008655 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,9,6,4,8,7,3,5,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s2;s7;s8;s4;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000231475 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,10,11,9,6,4,8,7,3,5,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s2;s7;s8;s4;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4572.inp" -scrdir="/scratch/" chk=000231475-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231475 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 16 14 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 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 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 1.0078250 1.0078250 0 2 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 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 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| 0.000134 0.000040 0.169471 0.031705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.300892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.9933313982 164 380 164 49 49 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 30 30 30 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,9,6,4,8,7,3,5,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s2;s7;s8;s4;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.222699 0.000000 2.412882 2.509931 0.000000 2.824185 1.483239 1.525089 0.000000 1.417043 3.787428 1.416888 2.552166 0.000000 3.702607 2.910847 1.412846 2.564419 2.427408 0.000000 2.475888 4.959035 2.479982 3.871601 1.421255 2.832726 0.000000 4.248054 4.309675 2.474284 3.875711 2.831890 1.416312 2.475500 0.000000 3.744747 5.137502 2.832960 4.357823 2.431197 2.429880 1.414842 1.416642 0.000000 4.634436 1.477595 3.103221 2.460116 4.195929 3.388225 5.238252 4.602291 5.377090 0.000000 5.173241 1.475427 3.797956 2.456935 4.996160 4.262962 6.260980 5.676844 6.515529 2.447683 0.000000 2.933051 6.306851 3.867304 5.102871 2.553439 4.352519 1.519845 3.872040 2.561314 6.521944 7.548843 0.000000 5.767787 5.241602 3.865177 5.117425 4.351879 2.555256 3.867106 1.520198 2.556025 5.461086 6.536375 5.115493 0.000000 3.146855 2.102478 2.153899 1.109002 3.023437 3.087371 4.309576 4.349979 4.816787 3.387747 2.539172 5.473028 5.541279 0.000000 2.416719 2.168119 2.164769 1.116572 2.673050 3.424407 4.075849 4.610328 4.839204 2.700703 2.879092 5.073849 5.954866 1.776279 0.000000 4.557573 2.521269 2.146434 2.728580 3.407356 1.096530 3.928809 2.192405 3.436240 3.067638 3.753052 5.448443 2.785699 3.186452 3.727623 0.000000 4.635926 6.204963 3.930706 5.455555 3.424307 3.427224 2.167198 2.177094 1.097763 6.379023 7.592111 2.756124 2.759886 5.892305 5.914118 4.351360 0.000000 5.729122 2.122466 4.039619 3.411158 5.215423 4.047205 6.176849 5.206550 6.144183 1.104964 2.684505 7.508159 5.813907 4.211033 3.745184 3.473520 7.097079 0.000000 4.363410 2.121949 2.741228 2.683095 3.706827 2.831675 4.532106 3.835019 4.556309 1.103367 3.399831 5.815321 4.687396 3.728866 2.965061 2.708655 5.495059 1.788919 0.000000 4.583968 2.173999 3.624842 2.805455 4.464621 4.217838 5.595133 5.395391 5.964194 1.120063 2.780402 6.712752 6.386810 3.729988 2.580730 4.073429 6.968288 1.802101 1.798516 0.000000 6.169660 2.118769 4.595106 3.408242 5.877009 4.806342 7.064203 6.179740 7.162771 2.672309 1.105162 8.413633 6.838673 3.569549 3.870011 4.096704 8.205905 2.432051 3.669122 3.100381 0.000000 5.170646 2.179866 4.283805 2.804061 5.283281 5.007094 6.638103 6.411981 7.090143 2.796577 1.120320 7.792699 7.403881 2.905315 2.784403 4.657506 8.182561 3.134391 3.811324 2.664129 1.797540 0.000000 5.325077 2.121901 3.982299 2.691611 5.154454 4.424252 6.400701 5.811343 6.647705 3.401353 1.104886 7.678270 6.645847 2.301800 3.260856 3.919426 7.714284 3.673294 4.226499 3.803798 1.788470 1.800362 0.000000 2.945180 6.503847 4.240934 5.327359 2.898249 4.880463 2.196943 4.535647 3.305499 6.524563 7.735572 1.109844 5.812851 5.825463 5.087041 5.951444 3.530543 7.533154 5.810669 6.549028 8.598489 7.850445 7.987726 0.000000 2.948330 6.662844 4.246782 5.327346 2.903042 4.879730 2.194908 4.528285 3.298338 7.065873 7.775177 1.109351 5.793122 5.492356 5.261725 5.953675 3.521128 8.090445 6.485964 7.221331 8.716415 7.970676 7.775988 1.792571 0.000000 4.018392 7.115639 4.647832 6.001037 3.464151 4.857066 2.168642 4.067755 2.652704 7.281813 8.416432 1.102521 5.061624 6.380161 6.067904 5.939483 2.384030 8.206418 6.481347 7.551808 9.226707 8.737526 8.540368 1.775069 1.776319 0.000000 6.276562 6.165598 4.632313 5.982895 4.874569 3.438954 4.112470 2.183661 2.712135 6.226624 7.516452 5.133989 1.104735 6.474341 6.721223 3.794718 2.495307 6.585035 5.339954 7.087282 7.819062 8.336682 7.683987 5.790927 5.905667 4.862333 0.000000 6.238718 5.681429 4.345435 5.522536 4.853166 3.064621 4.382366 2.182557 3.115372 6.132187 6.847647 5.583685 1.107872 5.741482 6.447826 3.182050 3.241111 6.462970 5.485520 7.099215 7.153588 7.777094 6.784313 6.415653 6.099061 5.498634 1.781543 0.000000 6.255582 4.971517 4.123898 5.163116 4.870300 2.734026 4.616135 2.180660 3.416505 5.051876 6.214275 5.951424 1.104586 5.663864 6.038082 2.568713 3.734837 5.210207 4.319101 6.050557 6.347897 7.132038 6.414631 6.540522 6.672899 5.980500 1.786805 1.779596 0.000000 0.989068 5.191908 3.249911 3.809448 1.991382 4.414942 2.521372 4.709606 3.922389 5.510754 6.155956 2.419343 6.211095 4.103194 3.360885 5.358243 4.640741 6.606909 5.147971 5.405670 7.149964 6.113277 6.303214 2.268311 2.309339 3.517011 6.580952 6.688908 6.802843 0.000000 C11H17NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,10,11,9,6,4,8,7,3,5,2,1/E:(3,4)/CRV:5.3,6.3,8.3,9.3,10.3,11.3/rA:30ONC3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s6;s7s8;s2;s2;s7;s8;s4;s4;s6;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0864915 0.5280254 0.3849021 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= 6328 NPrTT= 31699 LenC2= 5946 LenP2D= 19970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.314999652305 -558.400235058558 -0.085235406253 -558.561304560113 -0.161069501555 -558.568653095510 -0.007348535396 -558.579298245323 -0.010645149813 -558.579893505527 -0.000595260205 -558.579909295737 -0.000015790210 -558.579914338000 -0.000005042263 -558.579904292391 0.000010045609 -558.579904256592 0.000000035799 -558.579904476158 -0.000000219567 -558.579904527861 -0.000000051703 -558.579904536094 -0.000000008233 -558.579904536240 -0.000000000145 -558.579904536257 -0.000000000018 -558.579904536267 -0.000000000010 -558.579904536 16 5.556878691324e+02 -2.891853847780e+03 9.815927427127e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791968. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.55D+02 9.97D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 6.90D+01 1.80D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 2.19D-01 5.19D-02. 90 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 3.84D-05 5.75D-04. 45 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 3.94D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 1.72D-13 5.77D-08. 2 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 2.48D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.141 -0.654 146.088 5.980 -1.122 84.698 259.899 2.731 275.200 16.093 -3.111 133.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.300S Wed Jan 3 11:16:18 2018 -18.78415 -13.98163 -9.95101 -9.91069 -9.90896 -9.90329 -9.90325 -9.89916 -9.89873 -9.89866 -9.89212 -9.88349 -9.88194 -0.95987 -0.82790 -0.76908 -0.70390 -0.69257 -0.63307 -0.62707 -0.61074 -0.60665 -0.54439 -0.52154 -0.49822 -0.47602 -0.43350 -0.41152 -0.41047 -0.38971 -0.38530 -0.38202 -0.36905 -0.35995 -0.35228 -0.34769 -0.34157 -0.33763 -0.33174 -0.31592 -0.31349 -0.31197 -0.30747 -0.29442 -0.27796 -0.26818 -0.20499 -0.17941 -0.15303 -0.02483 -0.01334 0.03246 0.08273 0.09651 0.10232 0.10524 0.10830 0.11737 0.11958 0.14162 0.14241 0.15195 0.15876 0.16009 0.16826 0.17177 0.17335 0.17829 0.17982 0.18653 0.18790 0.20128 0.20780 0.21201 0.21825 0.23497 0.24360 0.25277 0.26370 0.26796 0.26943 0.28317 0.29440 0.30244 0.31452 0.32159 0.32484 0.33143 0.33864 0.34732 0.35405 0.36513 0.38017 0.38309 0.39283 0.40649 0.41331 0.42584 0.43892 0.44472 0.44675 0.46534 0.47194 0.48935 0.49846 0.52565 0.53181 0.56047 0.56643 0.60189 0.64243 0.65384 0.67226 0.69377 0.72975 0.75114 0.76937 0.79428 0.79888 0.82074 0.85437 0.87703 0.90038 0.93433 0.95120 0.95810 0.98391 0.99206 1.01652 1.02308 1.02476 1.04767 1.06677 1.07958 1.08485 1.09911 1.10978 1.12582 1.14101 1.16290 1.17106 1.19937 1.24045 1.27773 1.28069 1.30226 1.31566 1.38351 1.44544 1.50675 1.72705 22.32565 22.54468 22.55737 22.59824 22.60244 22.63309 22.65290 22.66396 22.71955 22.72392 22.82118 31.53369 41.52877 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 30 O N 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 H H -0.436974 -0.103241 0.339627 -0.472879 -0.085181 -0.546227 0.352516 0.487987 -0.603709 -0.630109 -0.615179 -0.871034 -0.823918 0.223272 0.228828 0.282672 0.233351 0.218784 0.249451 0.188209 0.219543 0.186632 0.225928 0.227908 0.232862 0.249010 0.218330 0.231657 0.225065 0.366819 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 N C C C C C C C C C C C -0.070155 -0.103241 0.339627 -0.020778 -0.085181 -0.263555 0.352516 0.487987 -0.370358 0.026335 0.016924 -0.161254 -0.148866 0.00000 4.82285609e-01 -3.26280022e-01 2.05537298e-01 1.60141082e+02 -6.53597347e-01 1.46087824e+02 5.97954881e+00 -1.12182324e+00 8.46978601e+01 -18.5690 -5.1379 -0.0006 -0.0005 0.0005 6.8786 9.9968 35.1338 77.3022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.6347 34.9894 77.2090 100.1028 121.7790 153.9984 180.0459 222.7329 234.4355 241.2645 250.0516 273.1797 296.2138 299.5484 338.8612 348.3791 353.6327 430.0158 454.0860 500.0982 521.1792 562.5921 570.3991 641.5606 731.3552 755.9028 820.9218 871.9693 919.6066 932.6018 960.3993 990.4583 1004.6293 1012.2267 1035.5729 1041.7046 1046.9298 1049.8645 1092.4530 1135.9784 1137.6292 1163.5474 1169.2588 1221.8251 1250.5027 1267.0114 1289.2753 1327.2028 1354.9511 1386.9989 1396.3773 1397.0358 1418.0840 1420.0565 1439.7191 1455.8184 1461.9361 1462.6528 1472.2619 1475.6392 1477.7606 1478.2647 1480.5076 1486.9382 1493.5480 1614.1029 1624.1496 2848.4604 2860.6401 2892.7030 2948.0824 2969.8513 2990.3847 3014.9307 3015.2443 3024.0011 3049.6768 3074.4046 3079.0870 3084.4254 3084.7508 3113.1342 3131.3494 3581.4515 1.0144 2.8317 2.8661 3.2308 3.3778 1.1537 2.5080 2.0392 1.2742 1.1809 2.6629 2.5395 1.5479 2.0452 2.8399 3.1270 2.7540 2.3361 5.7419 3.3809 3.8017 4.1303 3.2813 3.9879 4.0279 5.3998 4.7206 1.3022 2.3619 1.4020 3.1671 1.8524 1.8264 1.4496 1.5506 1.5075 2.0716 1.5477 1.2501 2.6530 1.4339 1.5453 1.7723 1.7437 1.4804 2.3666 1.5486 6.0697 1.5826 2.9692 1.4430 1.2417 1.1436 2.6579 1.2110 1.8921 1.0595 1.0931 1.0555 1.0741 1.0470 1.0643 1.1591 1.0559 1.4403 6.4765 6.7039 1.0569 1.0574 1.0681 1.0402 1.0387 1.0886 1.0976 1.0723 1.0728 1.0949 1.1010 1.0996 1.1005 1.0941 1.0914 1.0913 1.0653 0.0001 0.0020 0.0101 0.0191 0.0295 0.0161 0.0479 0.0596 0.0413 0.0405 0.0981 0.1117 0.0800 0.1081 0.1921 0.2236 0.2029 0.2545 0.6976 0.4982 0.6084 0.7702 0.6290 0.9671 1.2694 1.8179 1.8744 0.5833 1.1768 0.7184 1.7211 1.0707 1.0861 0.8751 0.9798 0.9638 1.3378 1.0051 0.8791 2.0171 1.0934 1.2326 1.4276 1.5337 1.3640 2.2384 1.5167 6.2993 1.7118 3.3654 1.6577 1.4279 1.3549 3.1580 1.4789 2.3627 1.3341 1.3778 1.3480 1.3781 1.3471 1.3703 1.4969 1.3755 1.8929 9.9415 10.4192 5.0523 5.0982 5.2657 5.3264 5.3977 5.7356 5.8785 5.7441 5.7798 5.9995 6.1312 6.1422 6.1688 6.1338 6.2319 6.3046 8.0507 0.5604 0.1986 1.6168 1.7860 0.8299 0.1293 1.9012 7.8407 4.3996 3.3068 1.4697 6.5911 65.7163 39.3140 3.7671 6.9041 2.6420 1.2502 4.1459 0.8613 1.5225 11.4833 4.3286 2.5371 3.7822 27.6514 8.0144 17.3200 11.4562 8.6668 1.8582 4.9357 8.2112 10.2206 18.7363 1.7194 43.7436 19.8145 6.3038 65.2648 8.4290 120.4844 6.4511 11.2837 41.4072 4.5225 16.3516 3.5505 7.5784 7.4672 26.3930 7.7773 4.0597 2.0182 1.9645 46.5540 15.4827 6.2995 9.7420 15.8526 17.3115 16.7771 6.4777 13.5352 42.2095 1.8048 0.4035 75.2139 184.3408 71.8732 45.5517 45.6047 23.2127 23.1350 45.8847 37.9583 24.9241 32.8814 19.9684 43.5911 10.4978 21.7489 4.5571 25.7584 8 7 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 1 1 0.00 0.00 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