Gaussian 09 GINC-KIMIK2076 CBGUSER 000013252 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s3;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20173.inp" -scrdir="/scratch/" chk=000013252.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013252 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 12 14 14 14 8 13 13 7 23 24 13 14 25 7 9 11 7 10 12 9 10 15 16 17 18 19 20 21 22 26 27 28 1.3612 1.4083 1.2275 1.4141 1.0105 1.0106 1.3797 1.4444 1.0154 1.3947 1.3949 1.4944 1.3949 1.3949 1.4943 1.3948 1.3948 1.0874 1.0874 1.095 1.0956 1.095 1.095 1.0956 1.095 1.0927 1.0925 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 23 13 13 14 7 7 9 7 7 10 3 3 5 1 1 9 5 5 8 6 6 8 5 5 5 17 17 18 6 6 6 20 20 21 1 1 2 4 4 4 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 23 24 24 14 25 25 9 11 11 10 12 12 5 6 6 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 4 4 26 27 28 27 28 28 114.9445 120.6965 120.6944 118.6091 123.5602 118.2278 118.212 119.995 121.2213 118.7837 119.9925 121.2127 118.7948 119.9951 120.0006 120.0043 120.0 119.9998 120.0002 120.0039 120.6087 119.3874 120.0041 120.605 119.3909 110.5777 111.7923 110.5752 107.1227 109.5293 107.1154 110.5725 111.7852 110.5797 107.1179 109.541 107.1164 123.6477 110.7454 125.6067 108.1821 111.4151 108.174 109.8574 109.3062 109.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 23 23 24 24 14 14 25 25 13 13 13 25 25 25 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 1 1 10 10 1 1 9 9 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 13 13 7 7 7 7 13 13 13 13 14 14 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 9 10 2 4 5 6 5 6 1 2 1 2 26 27 28 26 27 28 3 6 3 6 8 15 8 15 17 18 19 17 18 19 3 5 3 5 8 16 8 16 20 21 22 20 21 22 5 15 5 15 6 16 6 16 90.0009 -90.0108 -0.1227 -179.9985 -0.0445 179.9585 -179.9541 0.0488 -179.9988 0.1283 -0.0178 -179.8906 121.2053 0.3507 -120.4951 -58.7758 -179.6303 59.5238 -179.9891 0.0079 0.0283 -179.9747 -0.0125 179.963 179.9705 -0.054 60.738 179.9991 -60.7506 -119.2448 0.0163 119.2666 179.9983 0.0013 -0.0419 179.9611 -0.0058 -179.9734 -179.9666 0.0658 60.7495 179.9965 -60.7535 -119.2903 -0.0432 119.2068 179.9961 0.0203 0.0079 -179.9679 -179.987 -0.019 0.0013 179.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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 28 28 28 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= 32214 LenC2= 5785 LenP2D= 19368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.35D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00832 0.00841 0.01102 0.01425 0.01433 0.01505 0.01585 0.01603 0.01643 0.01960 0.01960 0.02120 0.02156 0.02157 0.02157 0.02176 0.02205 0.02274 0.06965 0.07066 0.07111 0.07222 0.07222 0.07315 0.07887 0.14803 0.15374 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16085 0.16125 0.16380 0.18328 0.21738 0.23458 0.23897 0.24360 0.24994 0.25000 0.25007 0.25014 0.25239 0.28134 0.32977 0.33121 0.33536 0.34171 0.34200 0.34236 0.34237 0.34244 0.34451 0.34504 0.34562 0.35077 0.35110 0.37601 0.39790 0.42584 0.42775 0.43291 0.44958 0.45327 0.45879 0.45904 0.46484 0.46500 0.46557 0.49242 0.49869 0.90150 RFO step: Lambda=-4.59470746D-07. 1 2 0.00097819 0.00000076 0.00000237 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.71104 2.70068 2.36635 2.64759 1.91699 1.91699 2.60204 2.76560 1.92755 2.70594 2.66707 2.86714 2.70594 2.66707 2.86714 2.65670 2.65670 2.06982 2.06982 2.09660 2.08313 2.09675 2.09675 2.08313 2.09660 2.09009 2.08213 2.09019 2.05686 2.10890 2.10890 2.06483 2.13110 2.04290 2.10919 2.07748 2.09604 2.10966 2.07749 2.09604 2.10966 2.09107 2.09106 2.10106 2.08520 2.08521 2.11095 2.09970 2.09782 2.08566 2.09970 2.09783 2.08566 1.95113 1.93787 1.95313 1.87070 1.87428 1.87248 1.95313 1.93787 1.95112 1.87248 1.87428 1.87070 2.18632 1.87702 2.21984 1.94447 1.88171 1.94492 1.89560 1.90053 1.89535 1.60294 -1.60291 -0.00009 3.14154 -0.01869 3.12388 -3.12386 0.01871 3.14100 -0.00055 0.00016 -3.14140 2.08340 0.00506 -2.07324 -1.05897 -3.13731 1.06758 -3.13938 0.00122 0.00395 -3.13862 -0.00038 -3.13882 3.13945 0.00101 1.05741 -3.13761 -1.04584 -2.08240 0.00576 2.09753 3.13938 -0.00123 -0.00396 3.13861 0.00038 3.13883 -3.13944 -0.00100 1.04574 3.13751 -1.05752 -2.09764 -0.00587 2.08229 3.07591 -0.06882 -0.00046 3.13800 -3.07591 0.06881 0.00046 -3.13801 0.00021 -0.00003 -0.00018 0.00013 0.00000 0.00000 0.00004 0.00005 0.00001 -0.00012 0.00009 0.00005 -0.00012 0.00008 0.00005 0.00006 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00009 0.00006 -0.00015 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00004 -0.00004 0.00007 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00009 -0.00001 -0.00007 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00028 -0.00016 -0.00016 0.00027 -0.00002 -0.00002 0.00000 -0.00010 0.00006 -0.00028 0.00006 0.00002 -0.00028 0.00006 0.00002 0.00001 0.00001 -0.00010 -0.00010 -0.00012 -0.00006 -0.00011 -0.00011 -0.00006 -0.00012 -0.00007 -0.00020 -0.00007 -0.00044 0.00001 0.00001 -0.00006 0.00023 0.00024 -0.00048 0.00002 0.00015 -0.00017 0.00002 0.00015 -0.00017 -0.00005 -0.00005 0.00010 0.00002 0.00002 0.00001 -0.00007 0.00006 0.00002 -0.00007 0.00006 0.00002 -0.00011 0.00023 -0.00001 -0.00014 0.00022 -0.00020 -0.00001 0.00023 -0.00011 -0.00020 0.00022 -0.00014 0.00037 -0.00029 -0.00004 -0.00015 0.00020 -0.00016 0.00012 -0.00013 0.00013 -0.00037 0.00039 0.00008 -0.00017 -0.00062 -0.00067 0.00066 0.00061 0.00016 -0.00010 0.00016 -0.00010 0.00010 -0.00009 -0.00029 0.00010 -0.00009 -0.00029 -0.00011 -0.00006 -0.00019 -0.00014 0.00016 -0.00030 0.00025 -0.00021 0.00029 0.00020 0.00009 0.00020 0.00011 0.00000 0.00011 0.00006 0.00019 0.00014 -0.00016 0.00030 -0.00025 0.00021 -0.00008 -0.00019 -0.00028 0.00000 -0.00010 -0.00020 0.00050 0.00096 -0.00027 0.00019 -0.00050 -0.00096 0.00027 -0.00019 0.00034 0.00006 -0.00011 0.00009 0.00003 0.00003 0.00012 0.00021 -0.00004 -0.00011 0.00012 0.00008 -0.00011 0.00012 0.00008 0.00010 0.00011 0.00009 0.00009 0.00009 0.00010 0.00004 0.00004 0.00010 0.00009 0.00016 0.00003 0.00015 0.00028 -0.00015 -0.00015 0.00020 0.00026 0.00026 -0.00052 -0.00005 0.00016 -0.00011 -0.00005 0.00016 -0.00011 -0.00009 -0.00009 0.00018 -0.00004 -0.00004 0.00007 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00008 0.00009 -0.00023 -0.00007 0.00001 0.00010 0.00011 -0.00007 -0.00023 0.00009 0.00011 0.00010 0.00001 0.00005 0.00027 -0.00032 0.00016 0.00004 0.00014 -0.00006 -0.00024 -0.00005 0.00019 -0.00012 -0.00004 0.00003 -0.00192 -0.00104 0.00103 0.00191 -0.00002 0.00005 -0.00003 0.00004 -0.00028 -0.00033 -0.00038 -0.00027 -0.00032 -0.00037 0.00025 -0.00064 0.00050 -0.00038 0.00000 0.00006 -0.00025 -0.00020 0.00034 0.00026 0.00020 0.00060 0.00052 0.00046 -0.00026 0.00063 -0.00050 0.00039 0.00000 -0.00005 0.00025 0.00019 -0.00019 -0.00025 -0.00033 -0.00044 -0.00050 -0.00058 0.00032 0.00026 0.00064 0.00059 -0.00032 -0.00026 -0.00064 -0.00058 0.00062 -0.00010 -0.00027 0.00036 0.00001 0.00001 0.00012 0.00011 0.00002 -0.00039 0.00019 0.00010 -0.00039 0.00019 0.00010 0.00012 0.00012 -0.00001 -0.00001 -0.00003 0.00004 -0.00007 -0.00007 0.00004 -0.00003 0.00009 -0.00016 0.00009 -0.00016 -0.00014 -0.00014 0.00014 0.00049 0.00050 -0.00099 -0.00003 0.00031 -0.00029 -0.00003 0.00031 -0.00028 -0.00014 -0.00014 0.00028 -0.00003 -0.00002 0.00007 -0.00015 0.00006 0.00009 -0.00015 0.00005 0.00010 -0.00002 0.00000 -0.00008 -0.00013 0.00032 -0.00009 -0.00008 0.00000 -0.00002 -0.00009 0.00032 -0.00013 0.00040 -0.00003 -0.00037 0.00001 0.00024 -0.00002 0.00006 -0.00037 0.00009 -0.00019 0.00026 0.00004 -0.00014 -0.00254 -0.00170 0.00169 0.00252 0.00014 -0.00005 0.00013 -0.00006 -0.00018 -0.00042 -0.00066 -0.00017 -0.00041 -0.00065 0.00015 -0.00069 0.00031 -0.00053 0.00017 -0.00024 0.00000 -0.00041 0.00063 0.00046 0.00029 0.00080 0.00063 0.00046 -0.00015 0.00069 -0.00031 0.00053 -0.00016 0.00025 0.00000 0.00041 -0.00027 -0.00044 -0.00061 -0.00044 -0.00060 -0.00077 0.00082 0.00122 0.00037 0.00077 -0.00082 -0.00122 -0.00037 -0.00077 2.71166 2.70057 2.36608 2.64794 1.91699 1.91699 2.60216 2.76571 1.92757 2.70555 2.66726 2.86723 2.70555 2.66726 2.86723 2.65682 2.65682 2.06982 2.06982 2.09658 2.08317 2.09668 2.09668 2.08317 2.09658 2.09018 2.08196 2.09027 2.05670 2.10876 2.10876 2.06497 2.13159 2.04340 2.10820 2.07746 2.09635 2.10938 2.07746 2.09635 2.10937 2.09093 2.09092 2.10134 2.08517 2.08519 2.11102 2.09955 2.09788 2.08575 2.09955 2.09788 2.08575 1.95111 1.93787 1.95304 1.87057 1.87460 1.87239 1.95304 1.93788 1.95111 1.87239 1.87460 1.87057 2.18672 1.87699 2.21947 1.94448 1.88195 1.94491 1.89566 1.90016 1.89543 1.60275 -1.60265 -0.00005 3.14140 -0.02123 3.12218 -3.12217 0.02124 3.14114 -0.00060 0.00029 -3.14146 2.08322 0.00464 -2.07390 -1.05914 -3.13772 1.06693 -3.13924 0.00053 0.00426 -3.13915 -0.00022 -3.13907 3.13945 0.00060 1.05804 -3.13715 -1.04555 -2.08160 0.00639 2.09799 3.13923 -0.00054 -0.00427 3.13914 0.00022 3.13907 -3.13944 -0.00059 1.04547 3.13707 -1.05813 -2.09808 -0.00647 2.08151 3.07672 -0.06759 -0.00009 3.13878 -3.07673 0.06759 0.00009 -3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000044 0.004633 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.777631e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 12 14 14 14 8 13 13 7 23 24 13 14 25 7 9 11 7 10 12 9 10 15 16 17 18 19 20 21 22 26 27 28 1.4346 1.4291 1.2522 1.401 1.0144 1.0144 1.3769 1.4635 1.02 1.4319 1.4114 1.5172 1.4319 1.4114 1.5172 1.4059 1.4059 1.0953 1.0953 1.1095 1.1023 1.1096 1.1096 1.1023 1.1095 1.106 1.1018 1.1061 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 23 13 13 14 7 7 9 7 7 10 3 3 5 1 1 9 5 5 8 6 6 8 5 5 5 17 17 18 6 6 6 20 20 21 1 1 2 4 4 4 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 23 24 24 14 25 25 9 11 11 10 12 12 5 6 6 9 10 10 8 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 4 4 26 27 28 27 28 28 117.8491 120.831 120.8308 118.3063 122.103 117.0494 120.8476 119.031 120.0941 120.8748 119.0312 120.0943 120.8745 119.8093 119.8091 120.3816 119.4732 119.4737 120.9485 120.3039 120.1964 119.4995 120.3038 120.1966 119.4994 111.7913 111.0318 111.9058 107.183 107.3883 107.2853 111.9059 111.0318 111.7912 107.2853 107.3882 107.1831 125.267 107.5454 127.1876 111.4097 107.8142 111.436 108.6099 108.8924 108.5953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 8 8 23 23 24 24 14 14 25 25 13 13 13 25 25 25 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 12 12 7 7 12 12 7 7 7 10 10 10 1 1 10 10 1 1 9 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 7 7 7 7 13 13 13 13 14 14 14 14 14 14 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 9 10 2 4 5 6 5 6 1 2 1 2 26 27 28 26 27 28 3 6 3 6 8 15 8 15 17 18 19 17 18 19 3 5 3 5 8 16 8 16 20 21 22 20 21 22 5 15 5 15 6 16 6 91.8415 -91.8401 -0.0051 179.9969 -1.0709 178.9851 -178.9838 1.0722 179.9663 -0.0317 0.009 -179.9889 119.37 0.2898 -118.7879 -60.6743 -179.7545 61.1678 -179.8735 0.0702 0.2264 -179.8299 -0.0219 -179.8414 179.8774 0.0579 60.5853 -179.772 -59.9224 -119.313 0.3298 120.1793 179.8735 -0.0702 -0.227 179.8293 0.0219 179.8416 -179.8768 -0.0571 59.9163 179.7659 -60.5913 -120.186 -0.3364 119.3064 176.2364 -3.9429 -0.0263 179.7944 -176.2364 3.9427 0.0263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:11,12,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s3;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325002 0.000000 5.564990 5.989083 0.000000 2.294170 2.319954 7.626202 0.000000 3.658674 4.297766 2.432530 5.679377 0.000000 3.658627 4.299173 2.432767 5.679424 2.416000 0.000000 4.150850 4.717780 1.414141 6.232755 1.394750 1.394947 0.000000 1.361211 2.670956 4.203779 3.532562 2.415970 2.415930 2.789639 0.000000 2.386800 3.302868 3.708559 4.366968 1.394907 2.789661 2.415853 1.394760 0.000000 2.386800 3.304615 3.708682 4.367041 2.789681 1.394854 2.415947 1.394763 2.415800 0.000000 4.873691 5.363131 2.876817 6.742048 1.494386 3.794635 2.517794 3.774281 2.487243 4.283846 0.000000 4.873737 5.365456 2.876908 6.742244 3.794469 1.494324 2.517802 3.774283 4.283768 2.487285 5.035400 0.000000 1.408289 1.227484 6.290051 1.379665 4.412677 4.412746 4.913712 2.335189 3.182054 3.182137 5.540004 5.540184 0.000000 3.676957 2.900138 8.732804 1.444442 6.828002 6.828095 7.378877 4.810797 5.564973 5.565066 7.816186 7.816440 2.488620 0.000000 2.619221 3.481471 4.591282 4.248882 2.161709 3.877054 3.405407 2.148585 1.087438 3.397118 2.694214 5.371064 3.260687 5.382635 0.000000 2.619283 3.484442 4.591429 4.249072 3.877081 2.161627 3.405509 2.148630 3.397147 1.087444 5.371149 2.694293 3.260882 5.382853 4.287600 0.000000 5.535848 5.607111 2.867298 7.259747 2.140704 4.148743 2.837222 4.408886 3.205842 4.785951 1.095037 5.245880 6.003462 8.209928 3.444230 5.854459 0.000000 4.838119 5.336359 3.959180 6.509047 2.156226 4.572158 3.430804 3.974183 2.580961 4.786994 1.095645 5.922740 5.433147 7.534844 2.319274 5.850364 1.762389 0.000000 5.536132 6.305489 2.867054 7.544181 2.140661 4.148980 2.837259 4.409189 3.205932 4.786308 1.095020 5.246409 6.372852 8.700544 3.443956 5.854736 1.788815 1.762292 0.000000 5.536279 6.307595 2.866941 7.544480 4.148762 2.140593 2.837162 4.409258 4.786215 3.206087 5.246288 1.095047 6.373105 8.700890 5.854629 3.444217 5.525006 6.187051 5.228000 0.000000 4.838176 5.339572 3.959206 6.509368 4.571966 2.156036 3.430756 3.974166 4.786893 2.580948 5.922688 1.095582 5.433444 7.535277 5.850258 2.319331 6.186550 6.728000 6.187060 1.762291 0.000000 5.535651 5.609077 2.867642 7.259613 4.148545 2.140684 2.837299 4.408701 4.785779 3.205670 5.245957 1.095049 6.003322 8.209817 5.854284 3.444006 5.227100 6.186607 5.525320 1.788975 1.762277 0.000000 6.142567 6.525103 1.010475 8.182382 2.649039 3.349217 2.116551 4.798916 4.036423 4.526800 2.521484 3.887030 6.851108 9.271741 4.750156 5.478730 2.343412 3.606104 2.343321 3.817799 4.969525 3.818071 0.000000 6.142661 6.525853 1.010591 8.182525 3.349080 2.649275 2.116624 4.798997 4.526777 4.036592 3.887055 2.521562 6.851246 9.271905 5.478693 4.750340 3.817837 4.969615 3.818015 2.343116 3.606117 2.343846 1.737900 0.000000 2.396264 3.195352 7.952238 1.015351 5.965760 5.965634 6.538931 3.752790 4.609999 4.609891 7.027588 7.027530 2.063869 2.122261 4.447090 4.446955 7.668839 6.762018 7.726850 7.726933 6.761958 7.668490 8.512269 8.512337 0.000000 4.249238 3.645107 9.373083 2.065255 7.594858 7.307034 8.015444 5.422714 6.345096 5.997610 8.682817 8.151912 3.182591 1.092657 6.262888 5.622483 9.097810 8.467167 9.531747 9.031993 7.729957 8.572390 9.987748 9.832201 2.459103 0.000000 3.983306 2.518883 8.507601 2.105309 6.716921 6.714822 7.221354 4.895552 5.570096 5.567505 7.667976 7.664172 2.609413 1.092499 5.446300 5.441635 7.920341 7.434264 8.624647 8.621221 7.429128 7.916138 9.028550 9.027527 3.008790 1.788415 0.000000 4.246989 3.637034 9.366798 2.065197 7.300373 7.590741 8.009669 5.418740 5.991555 6.342091 8.143881 8.679650 3.178549 1.092717 5.615657 6.261743 8.563724 7.721373 9.024561 9.529070 8.465470 9.093276 9.824995 9.982144 2.463240 1.782531 1.788433 0.000000 1.4287993 0.3546723 0.3079652 -9.93121 -9.92761 -9.92440 -9.89215 -9.89212 -9.88365 -9.88364 -9.88140 -9.88138 -1.01851 -0.93706 -0.85007 -0.83169 -0.75927 -0.71020 -0.68246 -0.64683 -0.62096 -0.61231 -0.56350 -0.52677 -0.52513 -0.48146 -0.47491 -0.46076 -0.42518 -0.41797 -0.40245 -0.39182 -0.38341 -0.36991 -0.36988 -0.36501 -0.36229 -0.35888 -0.35094 -0.33811 -0.32541 -0.31157 -0.30054 -0.29914 -0.25043 -0.24050 -0.22042 -0.21067 -0.20091 -0.15852 -0.01262 -0.00052 0.01271 0.05809 0.06627 0.09156 0.09666 0.10780 0.11321 0.13068 0.13547 0.13621 0.14958 0.15160 0.15213 0.16302 0.16439 0.17433 0.18522 0.19004 0.19102 0.19893 0.21188 0.22562 0.23466 0.24051 0.24900 0.25660 0.25990 0.26521 0.27582 0.29502 0.30935 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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 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78833 -18.73163 -14.02141 -13.99481 -10.03269 -9.93121 -9.92761 -9.92440 -9.89215 -9.89212 -9.88365 -9.88364 -9.88140 -9.88138 -1.01851 -0.93706 -0.85007 -0.83169 -0.75927 -0.71020 -0.68246 -0.64683 -0.62096 -0.61231 -0.56350 -0.52677 -0.52513 -0.48146 -0.47491 -0.46076 -0.42518 -0.41797 -0.40245 -0.39182 -0.38341 -0.36991 -0.36988 -0.36501 -0.36229 -0.35888 -0.35094 -0.33811 -0.32541 -0.31157 -0.30054 -0.29914 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13220 0.85948 0.93761 0.88168 1.01106 1.31357 1.16193 0.17729 0.48603 0.36136 1.13247 0.85923 0.97239 0.83726 1.27190 1.07293 1.06122 0.41283 0.39504 0.23026 1.15902 0.83143 0.80708 0.76719 0.96616 0.98330 1.20664 0.22926 0.19862 0.56556 1.15906 0.83133 0.81920 0.67743 0.94409 1.21408 0.98231 0.08831 0.50138 0.15626 1.17426 0.81397 0.75158 0.32498 0.91640 0.89852 0.82073 -0.11519 -0.21618 0.20072 1.17426 0.81397 0.75158 0.32498 0.91640 0.89849 0.82071 -0.11518 -0.21618 0.20074 1.17433 0.81384 0.75885 0.38856 0.81988 0.96279 0.81727 0.01055 -0.02801 0.16698 1.17427 0.81399 0.76828 0.25971 0.76503 0.96958 0.86158 -0.04990 -0.16089 0.17207 1.17432 0.81397 0.74930 0.54830 0.91873 0.92977 0.79851 0.16859 0.26344 0.25167 1.17432 0.81397 0.74929 0.54827 0.91874 0.92977 0.79854 0.16859 0.26345 0.25172 1.17415 0.81429 0.72299 0.72733 0.93101 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AuxInfo=1/0/N:11,12,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s3;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382657 0.000000 5.649746 6.316924 0.000000 2.263814 2.355497 7.769905 0.000000 3.749144 4.584856 2.451107 5.807256 0.000000 3.749147 4.584892 2.451104 5.807227 2.484915 0.000000 4.248938 5.035853 1.401042 6.378087 1.431922 1.431921 0.000000 1.434619 2.833032 4.216922 3.603553 2.443512 2.443510 2.815881 0.000000 2.453419 3.509200 3.730372 4.452491 1.411355 2.841032 2.450263 1.405865 0.000000 2.453425 3.509248 3.730371 4.452454 2.841035 1.411354 2.450263 1.405864 2.446582 0.000000 5.000149 5.684412 2.890802 6.915564 1.517223 3.873049 2.555600 3.838781 2.547863 4.358241 0.000000 5.000151 5.684463 2.890801 6.915508 3.873051 1.517223 2.555601 3.838777 4.358239 2.547859 5.110255 0.000000 1.429136 1.252219 6.489662 1.376942 4.595875 4.595870 5.115954 2.452775 3.316658 3.316654 5.760560 5.760547 0.000000 3.668420 2.921630 8.965115 1.463494 7.020863 7.021087 7.598835 4.914253 5.695402 5.695675 8.060924 8.061318 2.485891 0.000000 2.668556 3.624041 4.624508 4.310354 2.178678 3.936161 3.448858 2.166249 1.095303 3.432293 2.763803 5.453380 3.355816 5.477565 0.000000 2.668565 3.624123 4.624507 4.310286 3.936163 2.178680 3.448859 2.166247 3.432292 1.095302 5.453382 2.763799 3.355808 5.478066 4.324787 0.000000 5.694641 5.982026 2.894571 7.503729 2.186936 4.240831 2.889565 4.491623 3.284942 4.877413 1.109475 5.327374 6.273989 8.542151 3.530820 5.953455 0.000000 4.965514 5.626489 3.978485 6.679297 2.172006 4.656336 3.473364 4.046406 2.643408 4.867214 1.102346 6.008454 5.641480 7.766881 2.396403 5.938596 1.780092 0.000000 5.676912 6.638364 2.884278 7.705506 2.188422 4.241273 2.886933 4.497870 3.291233 4.881374 1.109551 5.326862 6.599618 8.928593 3.540406 5.958741 1.788242 1.781324 0.000000 5.676964 6.638433 2.884195 7.705507 4.241253 2.188424 2.886896 4.497899 4.881379 3.291269 5.326819 1.109551 6.599648 8.929013 5.958748 3.540464 5.605137 6.279694 5.311697 0.000000 4.965515 5.626604 3.978483 6.679233 4.656336 2.172006 3.473364 4.046400 4.867210 2.643402 6.008453 1.102346 5.641484 7.767454 5.938592 2.396397 6.279990 6.826733 6.279709 1.781324 0.000000 5.694597 5.982006 2.894654 7.503608 4.240858 2.186935 2.889606 4.491588 4.877406 3.284899 5.327419 1.109475 6.273912 8.542460 5.953446 3.530756 5.312889 6.280010 5.605263 1.788242 1.780093 0.000000 6.231003 6.854594 1.014425 8.331300 2.658909 3.376111 2.109214 4.816266 4.059361 4.554116 2.518113 3.904123 7.053605 9.511555 4.785303 5.516542 2.343290 3.610687 2.339392 3.837232 4.992813 3.840029 0.000000 6.231001 6.854600 1.014425 8.331279 3.376113 2.658902 2.109212 4.816261 4.554115 4.059355 3.904124 2.518108 7.053596 9.511662 5.516541 4.785296 3.839942 4.992815 3.837322 2.339288 3.610681 2.343385 1.741851 0.000000 2.316597 3.221941 7.965800 1.020017 5.984089 5.984109 6.565221 3.751080 4.608597 4.608625 7.090660 7.090693 2.052760 2.170973 4.442060 4.442108 7.800413 6.835849 7.770042 7.770136 6.835890 7.800384 8.530501 8.530507 0.000000 4.287992 3.678917 9.621135 2.132332 7.810498 7.519800 8.254537 5.561541 6.504091 6.157554 8.945542 8.417707 3.217710 1.106025 6.389966 5.751133 9.442515 8.718967 9.779867 9.280119 7.986078 8.923638 10.241844 10.088178 2.580153 0.000000 3.923057 2.454985 8.751905 2.083851 6.899116 6.897624 7.438900 4.951046 5.668371 5.666584 7.908355 7.905669 2.535066 1.101814 5.500320 5.497064 8.254016 7.654027 8.854064 8.851609 7.650361 8.251259 9.282240 9.281452 3.017211 1.793063 0.000000 4.286347 3.673583 9.616683 2.132699 7.514822 7.807700 8.250407 5.558577 6.152927 6.502070 8.411722 8.943478 3.214727 1.106080 5.745765 6.389379 8.916963 7.979618 9.274686 9.778208 8.717985 9.439570 10.083068 10.237861 2.583207 1.799703 1.792944 0.000000 1.4090036 0.3341112 0.2900716 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 32214 LenC2= 5732 LenP2D= 19146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.253008905614 -648.207353674549 0.045655231065 -648.470597447446 -0.263243772897 -648.415775613352 0.054821834094 -648.557198620714 -0.141423007362 -648.598015696451 -0.040817075738 -648.598375570812 -0.000359874360 -648.598441937710 -0.000066366899 -648.598449333211 -0.000007395500 -648.598427688093 0.000021645118 -648.598427749024 -0.000000060931 -648.598427979409 -0.000000230385 -648.598428208700 -0.000000229291 -648.598428235760 -0.000000027060 -648.598428237302 -0.000000001542 -648.598428237449 -0.000000000146 -648.598428237449 0.000000000000 -648.598428237470 -0.000000000021 -648.598428237 18 6.463104499192e+02 -3.280608542315e+03 1.102639644302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18715734e-01 -1.91853265e-03 -4.42967916e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046607565 -0.000095343 -0.021795104 -0.009060001 -0.000066223 0.037521386 0.008740444 -0.000112763 -0.002730819 -0.019921147 -0.000199662 -0.008692001 0.009652401 0.021250928 -0.003274386 0.009533985 -0.021075009 -0.003191828 -0.031471546 -0.000102684 0.008896640 -0.038226961 0.000022760 0.006424141 0.004704201 -0.000247617 -0.002520389 0.004706783 0.000221174 -0.002535258 -0.001030763 0.004028275 0.000128006 -0.001048685 -0.004034293 0.000118476 0.025045864 0.000248543 -0.017993836 0.003193988 0.000111434 -0.003993237 0.002441027 0.004731002 -0.000098156 0.002444606 -0.004728019 -0.000100091 -0.006127049 0.002877363 0.007098520 0.002991775 0.002654907 -0.000730366 -0.009136676 0.002972385 -0.002923150 -0.009129483 -0.002977397 -0.002894992 0.003009493 -0.002699203 -0.000745145 -0.006139003 -0.002862718 0.007087096 -0.001623019 0.002680822 0.000576150 -0.001573293 -0.002587888 0.000563977 -0.002420499 -0.000015514 -0.004746535 0.008855595 -0.006339775 0.003569968 -0.003881359 -0.000010003 0.003292196 0.008861757 0.006354518 0.003688738 0.046607565 0.011050394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.611460376859 -648.611680233419 -0.000219856560 -648.611673721366 0.000006512053 -648.611682576366 -0.000008855000 -648.611626214499 0.000056361867 -648.611626281259 -0.000000066761 -648.611626544214 -0.000000262955 -648.611626650604 -0.000000106390 -648.611626678842 -0.000000028238 -648.611626680284 -0.000000001442 -648.611626680457 -0.000000000173 -648.611626680459 -0.000000000002 -648.611626680462 -0.000000000003 -648.611626680 13 6.454553777052e+02 -3.245844404901e+03 1.085777921934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787014 -18.733273 -14.023813 -14.001748 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0.571250 0.586356 0.589665 0.613498 0.620428 0.645400 0.663534 0.687844 0.711926 0.722664 0.769919 0.770651 0.802341 0.812296 0.835523 0.856908 0.887611 0.895763 0.922030 0.930397 0.945844 0.959415 0.984138 0.996388 1.013932 1.031846 1.054053 1.065648 1.077988 1.084085 1.092753 1.093781 1.111483 1.120875 1.169820 1.237071 1.259862 1.286049 1.318371 1.340173 1.373459 1.427503 1.440591 1.677078 1.773626 22.312706 22.364546 22.540397 22.550871 22.594864 22.642328 22.644992 22.688689 22.729145 22.813574 31.467358 31.504461 41.546204 41.566660 29.115877 29.117604 22.046508 22.047088 15.960236 15.956588 15.955976 15.958346 15.954253 15.956700 15.955975 15.956355 15.953005 15.954605 2.428744 2.755747 2.055665 1.816985 1.630912 1.475089 1.671057 1.555467 1.570831 1.507643 1.805688 1.398714 1.590254 1.716748 1.337326 1.298541 1.650816 1.332305 1.212449 1.947566 1.024498 1.358127 0.937537 1.398770 1.337796 1.328731 1.274627 1.802250 1.233074 1.501825 1.439850 1.485722 1.483212 2.380079 2.412565 1.909480 1.207652 1.564232 1.444152 1.657637 2.406941 1.286834 1.785102 1.075356 1.785019 1.520383 1.362046 1.522227 1.288852 1.117927 1.164771 1.005604 1.044281 1.217967 1.090651 0.997343 0.954486 1.247849 1.302826 1.285386 1.996944 1.817399 1.588764 1.333720 1.746454 1.727271 1.347319 1.372864 0.997032 1.133543 2.026012 1.786367 1.499933 1.399292 1.682385 1.993843 2.321711 2.254837 1.717368 1.697300 1.961410 1.564925 2.172405 1.702709 2.105103 2.283401 2.213938 1.607568 2.040538 2.116964 2.298853 2.044074 2.891844 1.943317 2.093631 2.355323 2.183880 2.751808 2.362131 2.229401 3.135526 2.419431 2.259179 2.431362 2.347688 2.513189 2.493320 2.296838 2.632356 2.892161 2.997589 3.079717 2.939003 2.806746 2.890129 2.790267 2.942998 3.009930 3.010727 2.870613 2.828688 2.528144 2.539614 2.559689 2.669743 2.532241 2.667319 2.672383 2.915199 3.066160 2.658761 3.088134 2.796082 2.655857 2.670190 3.638000 3.097535 3.400104 5.106828 5.379088 57.409405 57.397237 57.400479 57.401265 57.412559 57.392459 57.398068 57.395475 57.394148 57.384536 80.074029 80.070904 105.844240 105.844546 6.454553777052D+02 PT948.500S 2017-04-21T01:49:26.000+02:00 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.322194 -0.245531 -0.714261 -0.373442 0.430207 0.430236 0.114959 0.426285 -0.616596 -0.616668 -0.859374 -0.859365 0.254991 -0.612818 0.244674 0.244667 0.227782 0.241592 0.223695 0.223668 0.241586 0.227802 0.318376 0.318381 0.323333 0.227929 0.271897 0.228189 0.00000 -9.93920 -9.93726 -9.92718 -9.90246 -9.90244 -9.89256 -9.89256 -9.89081 -9.89079 -0.99235 -0.91789 -0.84470 -0.83565 -0.75536 -0.70530 -0.67673 -0.64340 -0.61748 -0.61319 -0.55531 -0.52571 -0.52181 -0.47895 -0.47508 -0.46261 -0.42076 -0.41098 -0.39796 -0.38741 -0.37892 -0.37005 -0.36582 -0.36445 -0.35837 -0.35215 -0.35138 -0.33632 -0.32891 -0.31370 -0.30170 -0.29703 -0.25631 -0.23947 -0.21738 -0.21168 -0.20393 -0.16044 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78701 -18.73327 -14.02381 -14.00175 -10.03310 -9.93920 -9.93726 -9.92718 -9.90246 -9.90244 -9.89256 -9.89256 -9.89081 -9.89079 -0.99235 -0.91789 -0.84470 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85939 0.94127 0.90418 0.98233 1.30705 1.14963 0.20996 0.49676 0.38102 1.13252 0.85918 0.97510 0.84759 1.27243 1.07656 1.03382 0.42944 0.40396 0.23084 1.15902 0.83142 0.80812 0.76718 0.96353 0.98427 1.20867 0.21064 0.20404 0.56567 1.15908 0.83132 0.81991 0.68553 0.94140 1.20788 0.98030 0.08674 0.49401 0.16827 1.17432 0.81403 0.74877 0.36914 0.90479 0.88040 0.81573 -0.11038 -0.20133 0.21840 1.17432 0.81403 0.74877 0.36914 0.90479 0.88040 0.81573 -0.11036 -0.20137 0.21841 1.17439 0.81390 0.75795 0.42450 0.81699 0.94752 0.80292 0.00204 -0.05600 0.18062 1.17438 0.81405 0.76587 0.30230 0.73188 0.95577 0.86022 -0.06150 -0.16643 0.18345 1.17435 0.81401 0.74935 0.56278 0.91339 0.92634 0.78899 0.15207 0.24558 0.25480 1.17435 0.81401 0.74935 0.56278 0.91339 0.92635 0.78899 0.15206 0.24559 0.25479 1.17419 0.81432 0.72056 0.74228 0.92188 0.89057 0.91779 0.25888 0.19410 0.21736 1.17419 0.81432 0.72056 0.74228 0.92187 0.89058 0.91779 0.25885 0.19414 0.21735 1.17456 0.81441 0.80069 0.13661 0.83407 0.78119 0.84192 0.09725 0.15943 0.09344 1.17424 0.81446 0.73177 0.69468 0.82315 0.94919 0.91840 0.10816 0.20413 0.18533 0.51371 0.24293 0.51371 0.24293 0.50769 0.26666 0.51135 0.24840 0.50795 0.26986 0.50795 0.26986 0.51135 0.24840 0.50769 0.26665 0.49680 0.18165 0.49680 0.18165 0.49082 0.18013 0.51162 0.26190 0.50462 0.22434 0.51161 0.26179 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.363919 -0.261445 -0.702560 -0.374449 0.386129 0.386131 0.135179 0.440022 -0.581672 -0.581666 -0.851920 -0.851922 0.266432 -0.603504 0.243360 0.243364 0.225648 0.240253 0.222197 0.222191 0.240254 0.225654 0.321547 0.321547 0.329046 0.226473 0.271036 0.226594 0.00000 -5.27109746e-01 4.97870953e-06 -5.74301402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3398 0.0000 -1.4597 1.9814 -50.0263 -75.1749 -90.5319 -0.0042 -9.2902 -0.0038 21.8847 -3.2639 -18.6209 -0.0042 -9.2902 -0.0038 28.0240 0.0303 -18.2650 -12.6542 -0.0104 -5.5425 1.7507 -0.0033 -3.5451 0.0064 -2951.2913 -903.1948 -250.6292 -0.1406 -115.1062 0.1180 0.0770 -32.9181 0.0699 -754.4079 -682.3658 -202.3264 0.0600 -9.1604 -0.0208 0 -648.6116267 5.468E-9 8.334E-5 16.2707552,-2.4266022,-13.8441529,-0.0031044,-6.907028,-0.0028117 C01 [X(C10H14N2O2)] -0.5271097 0.000005 -0.5743014 @ 0.000258550 -0.000002930 -0.000010000 0.000102245 -0.000005853 -0.000160594 -0.000177153 -0.000000221 -0.000055782 -0.000137776 -0.000004690 0.000058887 -0.000215319 -0.000168046 0.000018861 -0.000214598 0.000166658 0.000019124 0.000368413 0.000000809 -0.000013154 -0.000155383 -0.000001977 0.000000988 0.000059411 0.000083715 0.000018800 0.000058757 -0.000082568 0.000019010 -0.000037003 0.000043177 0.000001549 -0.000037852 -0.000042815 0.000001484 -0.000197279 0.000011443 0.000145872 -0.000016739 -0.000000712 0.000040335 -0.000004656 0.000003449 -0.000025830 -0.000004885 -0.000003845 -0.000025884 0.000025140 0.000006329 0.000005627 0.000001560 0.000013880 -0.000003006 0.000024377 -0.000002838 -0.000008971 0.000024776 0.000002753 -0.000009055 0.000001659 -0.000014159 -0.000002860 0.000025228 -0.000006343 0.000005542 0.000020367 0.000013821 0.000022065 0.000020471 -0.000013774 0.000021851 0.000105305 0.000006772 -0.000003168 0.000040957 -0.000010588 -0.000007517 0.000020183 0.000002719 -0.000039241 0.000041244 0.000005833 -0.000014931 180.11919999999992 AuxInfo=1/0/N:11,12,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s3;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000013252 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s3;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21904.inp" -scrdir="/scratch/" chk=000013252-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 000013252 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000370 0.000083 0.009988 0.002699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.904500e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.9994653623 168 392 168 52 52 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:11,12,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s3;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382657 0.000000 5.649745 6.316923 0.000000 2.263814 2.355498 7.769904 0.000000 3.749144 4.584856 2.451107 5.807256 0.000000 3.749147 4.584892 2.451104 5.807227 2.484915 0.000000 4.248938 5.035854 1.401042 6.378087 1.431923 1.431920 0.000000 1.434619 2.833033 4.216922 3.603553 2.443512 2.443510 2.815881 0.000000 2.453418 3.509200 3.730372 4.452491 1.411354 2.841032 2.450263 1.405865 0.000000 2.453425 3.509248 3.730370 4.452454 2.841035 1.411354 2.450263 1.405865 2.446583 0.000000 5.000148 5.684412 2.890802 6.915564 1.517223 3.873049 2.555600 3.838781 2.547863 4.358242 0.000000 5.000151 5.684464 2.890802 6.915509 3.873052 1.517224 2.555601 3.838777 4.358240 2.547859 5.110255 0.000000 1.429136 1.252220 6.489662 1.376942 4.595875 4.595870 5.115955 2.452776 3.316658 3.316654 5.760561 5.760548 0.000000 3.668421 2.921630 8.965115 1.463494 7.020863 7.021087 7.598836 4.914253 5.695402 5.695675 8.060925 8.061319 2.485891 0.000000 2.668556 3.624041 4.624508 4.310354 2.178677 3.936160 3.448858 2.166249 1.095302 3.432294 2.763803 5.453380 3.355816 5.477565 0.000000 2.668565 3.624124 4.624507 4.310286 3.936163 2.178680 3.448859 2.166247 3.432293 1.095302 5.453382 2.763800 3.355808 5.478066 4.324787 0.000000 5.694641 5.982026 2.894570 7.503729 2.186935 4.240830 2.889564 4.491622 3.284942 4.877413 1.109475 5.327373 6.273989 8.542151 3.530820 5.953455 0.000000 4.965514 5.626489 3.978484 6.679297 2.172006 4.656335 3.473364 4.046406 2.643408 4.867214 1.102346 6.008454 5.641480 7.766881 2.396402 5.938596 1.780092 0.000000 5.676911 6.638364 2.884277 7.705505 2.188421 4.241272 2.886932 4.497869 3.291233 4.881374 1.109551 5.326862 6.599618 8.928593 3.540406 5.958741 1.788242 1.781324 0.000000 5.676964 6.638434 2.884195 7.705508 4.241253 2.188424 2.886896 4.497899 4.881380 3.291269 5.326819 1.109552 6.599648 8.929014 5.958748 3.540464 5.605136 6.279694 5.311696 0.000000 4.965514 5.626604 3.978483 6.679233 4.656336 2.172006 3.473363 4.046399 4.867210 2.643401 6.008453 1.102346 5.641485 7.767454 5.938591 2.396397 6.279990 6.826732 6.279708 1.781324 0.000000 5.694597 5.982006 2.894654 7.503608 4.240858 2.186935 2.889606 4.491588 4.877406 3.284899 5.327419 1.109474 6.273912 8.542460 5.953446 3.530755 5.312888 6.280009 5.605262 1.788242 1.780092 0.000000 6.231003 6.854594 1.014424 8.331300 2.658909 3.376110 2.109214 4.816266 4.059362 4.554116 2.518113 3.904123 7.053606 9.511555 4.785303 5.516542 2.343289 3.610687 2.339392 3.837232 4.992812 3.840029 0.000000 6.231001 6.854601 1.014425 8.331280 3.376113 2.658902 2.109212 4.816261 4.554115 4.059355 3.904124 2.518108 7.053596 9.511663 5.516540 4.785297 3.839941 4.992814 3.837321 2.339288 3.610681 2.343385 1.741850 0.000000 2.316597 3.221941 7.965799 1.020017 5.984088 5.984109 6.565221 3.751080 4.608597 4.608624 7.090660 7.090693 2.052760 2.170974 4.442060 4.442108 7.800413 6.835849 7.770041 7.770136 6.835890 7.800383 8.530500 8.530506 0.000000 4.287993 3.678917 9.621135 2.132333 7.810498 7.519800 8.254538 5.561541 6.504092 6.157555 8.945543 8.417708 3.217710 1.106026 6.389967 5.751134 9.442515 8.718968 9.779867 9.280120 7.986079 8.923638 10.241844 10.088178 2.580154 0.000000 3.923057 2.454985 8.751905 2.083852 6.899116 6.897623 7.438901 4.951047 5.668371 5.666584 7.908355 7.905670 2.535066 1.101814 5.500320 5.497065 8.254016 7.654027 8.854063 8.851610 7.650361 8.251259 9.282241 9.281453 3.017212 1.793063 0.000000 4.286347 3.673583 9.616682 2.132698 7.514821 7.807699 8.250407 5.558577 6.152926 6.502070 8.411722 8.943478 3.214726 1.106080 5.745764 6.389379 8.916962 7.979618 9.274685 9.778207 8.717985 9.439569 10.083068 10.237860 2.583207 1.799703 1.792943 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:11,12,14,9,10,5,6,8,7,13,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:28OO1NNC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;;;s3s5s6;s1;s5s8;s6s8;s5;s6;s1s2s4;s4;s9;s10;s11;s11;s11;s12;s12;s12;s3;s3;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4090035 0.3341112 0.2900716 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= 32214 LenC2= 5732 LenP2D= 19146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.285502976282 -648.207364596313 0.078138379969 -648.476384652727 -0.269020056414 -648.432532402528 0.043852250199 -648.574048835647 -0.141516433119 -648.610916318751 -0.036867483104 -648.611545889924 -0.000629571173 -648.611662105423 -0.000116215499 -648.611679798430 -0.000017693008 -648.611625561194 0.000054237236 -648.611625451306 0.000000109888 -648.611625837420 -0.000000386115 -648.611626016030 -0.000000178609 -648.611626055751 -0.000000039721 -648.611626056348 -0.000000000597 -648.611626056458 -0.000000000110 -648.611626056480 -0.000000000023 -648.611626056477 0.000000000003 -648.611626056 18 6.454553837508e+02 -3.245844399990e+03 1.085777924821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191937. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 3.10D+02 1.17D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 8.67D+01 2.67D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.03D-01 6.66D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.44D-04 1.27D-03. 55 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.94D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.49D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 6.52D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.914 0.009 128.702 -11.930 0.003 83.405 306.533 0.009 228.473 -39.595 0.006 156.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1195.100S 2017-04-21T01:54:27.000+02:00 -18.78701 -18.73327 -14.02381 -14.00175 -10.03310 -9.93920 -9.93726 -9.92718 -9.90246 -9.90244 -9.89256 -9.89256 -9.89081 -9.89079 -0.99235 -0.91789 -0.84470 -0.83565 -0.75536 -0.70530 -0.67673 -0.64340 -0.61748 -0.61319 -0.55531 -0.52571 -0.52181 -0.47895 -0.47508 -0.46261 -0.42076 -0.41098 -0.39796 -0.38741 -0.37892 -0.37005 -0.36582 -0.36445 -0.35837 -0.35215 -0.35138 -0.33632 -0.32891 -0.31370 -0.30170 -0.29703 -0.25631 -0.23947 -0.21738 -0.21168 -0.20393 -0.16044 -0.01981 -0.00701 0.00763 0.05320 0.06174 0.08530 0.08542 0.09929 0.11005 0.12166 0.12662 0.12875 0.14619 0.14758 0.14975 0.15420 0.16179 0.17462 0.17673 0.18265 0.18454 0.18585 0.19713 0.21314 0.23234 0.23565 0.23927 0.24977 0.25941 0.26696 0.27078 0.28517 0.30029 0.30374 0.32519 0.32910 0.33806 0.34182 0.35137 0.36904 0.38301 0.39056 0.39150 0.39593 0.41492 0.42641 0.43026 0.43128 0.45462 0.45925 0.46828 0.47162 0.47221 0.48475 0.50331 0.52405 0.56485 0.57125 0.58636 0.58967 0.61350 0.62043 0.64540 0.66353 0.68784 0.71193 0.72266 0.76992 0.77065 0.80234 0.81230 0.83552 0.85691 0.88761 0.89576 0.92203 0.93040 0.94585 0.95942 0.98414 0.99639 1.01393 1.03185 1.05405 1.06565 1.07799 1.08408 1.09275 1.09378 1.11148 1.12088 1.16982 1.23707 1.25986 1.28605 1.31837 1.34017 1.37346 1.42750 1.44059 1.67708 1.77363 22.31271 22.36455 22.54040 22.55087 22.59486 22.64233 22.64499 22.68869 22.72915 22.81357 31.46736 31.50446 41.54620 41.56666 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 O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.363919 -0.261444 -0.702562 -0.374448 0.386130 0.386132 0.135181 0.440031 -0.581677 -0.581670 -0.851920 -0.851921 0.266428 -0.603505 0.243360 0.243364 0.225648 0.240253 0.222197 0.222191 0.240254 0.225654 0.321546 0.321547 0.329046 0.226474 0.271036 0.226594 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 O N N C C C C C C C C C C -0.363919 -0.261444 -0.059469 -0.045402 0.386130 0.386132 0.135181 0.440031 -0.338317 -0.338306 -0.163821 -0.163822 0.266428 0.120599 0.00000 -5.28079260e-01 1.11561166e-04 -5.73400958e-01 1.85914133e+02 9.04188129e-03 1.28702098e+02 -1.19296924e+01 3.42411594e-03 8.34051275e+01 -28.2940 -0.0004 -0.0004 0.0005 2.2971 2.5791 7.3504 43.4414 61.8136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.2064 43.4257 61.7944 101.5959 122.9954 152.0794 185.0930 188.9063 209.9485 222.4568 239.7936 289.1478 295.9776 303.2659 338.1400 339.6508 372.8247 373.9659 495.7818 501.4047 503.3958 557.0403 558.8857 582.4917 629.4928 673.4447 691.0955 737.3265 768.9213 856.6888 874.8753 893.8294 911.9193 955.9288 1004.5068 1006.2354 1042.6010 1043.2796 1076.4843 1120.1667 1127.3152 1134.8638 1148.1818 1192.5909 1246.9775 1259.9611 1331.6055 1383.2709 1395.1901 1403.3248 1430.8387 1436.4115 1452.9275 1461.4093 1474.6441 1475.5143 1484.2469 1490.4994 1499.4964 1515.8839 1607.5663 1620.5921 1644.9129 1697.7630 2948.9458 2949.7958 2976.4576 3015.2114 3015.3046 3052.8467 3086.4052 3086.7179 3109.2286 3145.4183 3148.0411 3577.3999 3582.2080 3719.7769 5.1567 4.1939 4.7829 1.1265 2.8517 3.0385 1.7397 1.0673 1.7119 2.3648 4.2274 2.7942 4.4005 1.2336 4.6140 3.4384 6.1596 1.0675 5.0805 4.0109 3.1660 3.2308 4.2952 1.1087 5.6520 5.2696 12.2469 3.8675 4.0064 3.1969 1.3132 1.7733 2.6396 3.6718 1.3527 1.8207 1.5343 1.4891 4.0300 1.9316 1.2803 1.7827 1.7094 2.3509 1.3013 4.0613 4.2695 2.3524 1.2875 1.9166 1.1599 3.0335 1.6187 1.3313 1.0462 1.0450 1.0441 1.2422 1.6347 1.4989 8.2004 3.1152 1.4188 9.4572 1.0396 1.0396 1.0354 1.0974 1.0974 1.1026 1.0951 1.0949 1.0980 1.0925 1.0925 1.0771 1.0447 1.1033 0.0024 0.0047 0.0108 0.0069 0.0254 0.0414 0.0351 0.0224 0.0445 0.0690 0.1432 0.1376 0.2271 0.0668 0.3108 0.2337 0.5044 0.0880 0.7358 0.5941 0.4727 0.5907 0.7905 0.2216 1.3196 1.4081 3.4463 1.2388 1.3956 1.3824 0.5922 0.8347 1.2933 1.9769 0.8042 1.0861 0.9826 0.9549 2.7515 1.4280 0.9586 1.3528 1.3278 1.9700 1.1922 3.7986 4.4604 2.6520 1.4766 2.2238 1.3991 3.6877 2.0133 1.6752 1.3404 1.3405 1.3553 1.6260 2.1656 2.0294 12.4859 4.8204 2.2617 16.0608 5.3267 5.3296 5.4047 5.8785 5.8788 6.0547 6.1464 6.1466 6.2537 6.3681 6.3793 8.1215 7.8985 8.9943 0.9767 8.2582 6.0196 0.1951 0.0472 1.9901 1.4278 0.0002 0.1616 0.0013 4.0538 1.2617 0.4042 270.8765 13.3755 0.6560 11.2302 0.0906 0.2834 0.7972 0.0041 8.1855 5.1807 125.2282 2.7716 2.0121 22.5948 7.7145 2.5938 14.3145 0.1925 47.6514 0.0560 33.4905 11.3720 49.2588 10.9428 0.0315 309.4558 10.2082 0.0246 180.6167 9.8043 242.8267 4.3433 29.2102 3.3489 0.0866 12.5790 14.7834 29.7598 6.6795 216.8271 65.1834 27.3169 0.0321 14.3997 12.8479 238.6610 47.5245 3.7265 8.5707 156.9678 275.5026 57.6391 42.5276 93.5271 0.0308 56.5987 40.0015 17.3740 14.8065 4.3329 9.2792 6.6308 37.9811 50.8197 24.3010 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.20 0.00 0.00 0.35 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.06 -0.03 0.06 -0.06 -0.03 -0.06 0.00 -0.01 0.00 0.00 -0.12 0.00 0.06 -0.09 0.06 -0.06 -0.09 -0.06 0.13 -0.01 0.13 -0.13 -0.01 -0.13 0.00 0.06 0.00 0.00 0.12 0.00 0.11 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