Gaussian 09 GINC-KIMIK2031 CBGUSER 000075178 EM64L-G09RevD.01 10-Jun-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 307.4339609999999 0 1 AuxInfo=1/0/N:11,17,9,15,13,16,14,12,10,3,2,1,8,7,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,17.4/rA:28ClClClP4OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s9;s1s10;s10;s2s13;s12;s3s14s15;s6;s8;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9115.inp" -scrdir="/scratch/" chk=000075178.chk nprocshared=4 mem=7GB #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 000075178 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 35 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 4 5 6 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 17 17 17 12 14 16 5 6 7 8 10 17 9 18 11 19 20 12 13 21 22 23 15 14 24 16 16 25 26 27 28 1.7252 1.7289 1.7289 1.6219 1.6293 1.5082 1.66 1.3687 1.4181 1.4553 1.0196 1.5193 1.095 1.0955 1.3923 1.3921 1.0952 1.0951 1.0946 1.3949 1.3949 1.0835 1.3949 1.395 1.0882 1.0927 1.0926 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 4 9 8 8 8 11 11 19 5 5 12 9 9 9 21 21 22 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 6 6 6 26 26 27 4 4 4 4 4 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 7 8 7 8 8 10 17 9 18 18 11 19 20 19 20 20 12 13 13 21 22 23 22 23 23 10 15 15 14 24 24 13 16 16 16 25 25 14 15 15 26 27 28 27 28 28 101.0028 112.2362 107.7473 110.3595 107.2521 116.9484 125.4907 120.3114 118.6648 116.5385 108.9778 111.1819 109.6531 109.8657 109.946 108.5845 107.5311 121.0427 118.5705 120.3868 111.1241 111.1941 110.2046 108.2546 107.9825 107.9607 121.1397 119.0566 119.8038 119.8076 121.6515 118.5388 117.7964 122.1951 120.0086 120.0031 119.8938 120.103 122.1907 117.8191 119.9901 108.5453 110.5856 109.9898 108.8516 108.8329 109.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 18 18 18 8 8 8 19 19 19 20 20 20 5 5 13 13 5 5 12 12 1 1 10 10 10 10 24 24 2 2 13 13 12 12 25 25 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 6 6 6 8 8 8 8 8 8 10 10 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 10 10 10 17 17 17 9 18 9 18 9 18 12 13 26 27 28 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 14 24 14 24 16 25 16 25 2 16 2 16 3 15 3 15 3 14 3 14 -172.2974 70.1613 -59.9975 52.6778 171.5823 -59.9992 -172.5261 54.057 -64.5136 162.0695 59.9967 -73.4201 150.0171 -30.0074 173.2268 53.8821 -67.803 165.3401 -72.8654 45.1125 -58.068 63.7265 -178.2956 -59.7983 60.8639 -179.4583 178.5779 -60.7599 58.9179 61.1846 -178.1532 -58.4753 0.0061 179.9799 -179.969 0.0048 -179.9746 -0.5077 0.0011 179.468 179.9751 -0.0232 0.0007 -179.9976 179.9801 -0.0125 0.4966 -179.4959 -0.0093 -179.9742 179.9829 0.018 -179.9786 -0.0121 0.0197 179.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 9870 NPrTT= 47357 LenC2= 8322 LenP2D= 25292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.41D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00260 0.00454 0.00476 0.00486 0.01286 0.01512 0.01954 0.02157 0.02161 0.02171 0.02183 0.02240 0.02415 0.02457 0.02529 0.03053 0.04492 0.05600 0.05643 0.05746 0.08506 0.09960 0.10299 0.10839 0.11703 0.11853 0.13217 0.13763 0.14844 0.15587 0.15923 0.16024 0.16042 0.16077 0.16124 0.16278 0.16654 0.19265 0.20163 0.21504 0.22792 0.23110 0.23866 0.24032 0.24997 0.25040 0.25505 0.26075 0.29108 0.30792 0.31266 0.32579 0.33107 0.33847 0.34210 0.34251 0.34331 0.34360 0.34402 0.34505 0.34588 0.34989 0.35528 0.36087 0.37366 0.40325 0.41836 0.42752 0.43833 0.44396 0.45954 0.46684 0.47131 0.48293 0.50754 0.56710 0.73851 RFO step: Lambda=-1.50623988D-07. 1 2 3 0.00229782 0.00000264 0.00000000 0.00000176 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 3.43366 3.41219 3.41367 3.37337 3.25085 2.99073 3.23705 2.64231 2.80052 2.80103 1.93454 2.91265 2.09104 2.08799 2.67496 2.67213 2.08680 2.08913 2.08955 2.65520 2.66039 2.06663 2.67014 2.66628 2.06483 2.07827 2.09136 2.08414 1.67691 2.07666 1.74132 1.95130 1.97443 2.01113 2.11786 2.09535 2.15111 2.06243 2.06948 1.97587 1.88598 1.87467 1.92873 1.92951 1.86474 2.09066 2.11223 2.07913 1.93376 1.94164 1.92289 1.89126 1.88955 1.88311 2.08483 2.08200 2.11631 2.09316 2.08284 2.10718 2.06858 2.11398 2.10062 2.07995 2.10657 2.09665 2.12122 2.06496 2.09700 1.82063 1.93624 1.92916 1.91668 1.92961 1.92897 3.03984 0.96158 -1.24006 0.95040 3.12460 -0.85356 2.69450 -0.46729 -1.82631 1.29508 0.44899 -2.71281 2.01649 -1.17732 3.11045 1.04779 -1.09835 1.84621 -2.29486 -0.28883 -1.27510 0.86702 2.87304 -1.06935 1.03572 3.12328 3.09561 -1.08251 1.00506 1.03484 3.13991 -1.05571 -0.08320 3.06878 3.10963 -0.02158 -3.07773 0.06537 0.01198 -3.12810 -3.11616 0.01804 0.01506 -3.13392 3.14087 0.00372 -0.00225 -3.13940 -0.00280 3.13580 3.13423 -0.01036 3.13972 0.00102 0.00547 -3.13323 -0.00001 0.00000 0.00002 -0.00009 0.00009 0.00000 -0.00006 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00003 -0.00008 0.00007 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 -0.00018 0.00005 -0.00001 -0.00010 -0.00012 -0.00006 -0.00008 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00021 0.00027 0.00014 -0.00026 0.00011 -0.00002 0.00078 -0.00004 -0.00001 0.00008 -0.00007 -0.00011 0.00013 -0.00002 0.00006 -0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00005 0.00000 0.00002 0.00000 0.00007 -0.00004 0.00004 -0.00009 0.00005 0.00004 -0.00007 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00006 0.00001 0.00000 0.00001 0.00018 0.00052 0.00027 -0.00021 -0.00013 -0.00030 0.00066 0.00000 0.00052 -0.00013 0.00023 -0.00042 -0.00079 -0.00093 0.00091 0.00094 0.00093 0.00012 0.00022 0.00022 0.00077 0.00087 0.00087 0.00006 0.00003 -0.00001 -0.00008 -0.00011 -0.00015 -0.00005 -0.00008 -0.00012 0.00022 0.00005 0.00035 0.00018 -0.00007 -0.00012 -0.00020 -0.00025 -0.00020 -0.00022 -0.00003 -0.00005 0.00008 0.00007 0.00013 0.00012 0.00007 0.00007 0.00008 0.00008 -0.00010 -0.00010 -0.00008 -0.00009 0.00000 -0.00002 0.00005 0.00002 0.00012 -0.00002 -0.00017 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00001 0.00005 0.00010 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00000 -0.00029 0.00030 -0.00024 0.00010 0.00018 -0.00008 0.00010 -0.00004 0.00052 -0.00028 -0.00024 0.00005 0.00004 -0.00007 -0.00009 0.00018 -0.00012 0.00007 0.00001 -0.00009 0.00009 -0.00012 0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00008 0.00007 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 0.00007 -0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00014 0.00012 0.00003 -0.00012 -0.00006 -0.00009 0.00064 0.00059 0.00071 0.00095 0.00117 0.00131 -0.00146 -0.00165 -0.00184 -0.00204 -0.00160 -0.00180 -0.00055 -0.00066 -0.00072 -0.00071 -0.00070 0.00262 0.00256 0.00241 0.00282 0.00276 0.00260 -0.00012 -0.00008 -0.00015 -0.00014 -0.00010 -0.00016 -0.00005 -0.00001 -0.00007 -0.00008 -0.00012 0.00001 -0.00002 0.00014 0.00010 0.00004 0.00000 -0.00005 0.00003 -0.00001 0.00007 -0.00001 -0.00003 0.00003 0.00001 -0.00017 -0.00002 -0.00015 -0.00001 0.00017 0.00003 0.00009 -0.00005 0.00015 -0.00002 0.00005 -0.00016 0.00017 -0.00003 -0.00027 -0.00014 -0.00010 -0.00012 0.00001 0.00004 0.00002 -0.00003 0.00008 0.00011 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00049 0.00056 -0.00010 -0.00016 0.00029 -0.00010 0.00088 -0.00009 0.00050 -0.00020 -0.00031 -0.00005 0.00017 -0.00009 -0.00003 0.00017 -0.00017 0.00011 0.00003 -0.00015 0.00004 -0.00012 0.00002 0.00004 0.00004 -0.00003 0.00005 -0.00017 0.00012 0.00003 -0.00003 0.00001 -0.00003 -0.00002 0.00005 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00011 0.00007 0.00009 -0.00012 -0.00006 -0.00008 0.00082 0.00111 0.00098 0.00074 0.00104 0.00102 -0.00080 -0.00165 -0.00132 -0.00217 -0.00137 -0.00222 -0.00134 -0.00158 0.00019 0.00023 0.00023 0.00274 0.00278 0.00262 0.00359 0.00363 0.00348 -0.00006 -0.00006 -0.00016 -0.00022 -0.00021 -0.00031 -0.00009 -0.00009 -0.00019 0.00014 -0.00007 0.00037 0.00016 0.00007 -0.00002 -0.00016 -0.00025 -0.00025 -0.00019 -0.00004 0.00002 0.00007 0.00004 0.00016 0.00013 -0.00010 0.00005 -0.00008 0.00008 0.00007 -0.00008 0.00001 -0.00014 3.43381 3.41217 3.41372 3.37321 3.25102 2.99070 3.23679 2.64217 2.80042 2.80091 1.93454 2.91269 2.09107 2.08796 2.67504 2.67224 2.08678 2.08912 2.08955 2.65520 2.66035 2.06665 2.67011 2.66625 2.06482 2.07828 2.09140 2.08414 1.67642 2.07722 1.74122 1.95114 1.97472 2.01102 2.11874 2.09527 2.15161 2.06223 2.06917 1.97582 1.88614 1.87458 1.92869 1.92967 1.86457 2.09077 2.11226 2.07899 1.93380 1.94152 1.92292 1.89131 1.88959 1.88308 2.08488 2.08183 2.11643 2.09319 2.08281 2.10719 2.06855 2.11396 2.10067 2.07990 2.10660 2.09666 2.12122 2.06497 2.09700 1.82074 1.93631 1.92925 1.91656 1.92955 1.92889 3.04066 0.96269 -1.23908 0.95114 3.12564 -0.85255 2.69370 -0.46894 -1.82763 1.29290 0.44762 -2.71503 2.01515 -1.17891 3.11064 1.04803 -1.09812 1.84895 -2.29207 -0.28621 -1.27151 0.87065 2.87652 -1.06942 1.03566 3.12313 3.09539 -1.08272 1.00475 1.03475 3.13982 -1.05590 -0.08306 3.06871 3.10999 -0.02142 -3.07766 0.06536 0.01182 -3.12835 -3.11641 0.01785 0.01502 -3.13390 3.14094 0.00377 -0.00210 -3.13927 -0.00291 3.13585 3.13415 -0.01028 3.13979 0.00094 0.00548 -3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.009403 0.002297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.484806e-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 2 3 4 4 4 4 5 6 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 17 17 17 12 14 16 5 6 7 8 10 17 9 18 11 19 20 12 13 21 22 23 15 14 24 16 16 25 26 27 28 1.817 1.8057 1.8064 1.7851 1.7203 1.5826 1.713 1.3983 1.482 1.4822 1.0237 1.5413 1.1065 1.1049 1.4155 1.414 1.1043 1.1055 1.1057 1.4051 1.4078 1.0936 1.413 1.4109 1.0927 1.0998 1.1067 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 4 9 8 8 8 11 11 19 5 5 12 9 9 9 21 21 22 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 6 6 6 26 26 27 4 4 4 4 4 4 5 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 7 8 7 8 8 10 17 9 18 18 11 19 20 19 20 20 12 13 13 21 22 23 22 23 23 10 15 15 14 24 24 13 16 16 16 25 25 14 15 15 26 27 28 27 28 28 96.08 118.9839 99.7701 111.8011 113.1263 115.229 121.3445 120.0549 123.2493 118.1685 118.5724 113.2091 108.0584 107.4105 110.5081 110.5526 106.8418 119.786 121.0219 119.1256 110.7963 111.2477 110.1737 108.3615 108.263 107.8941 119.4519 119.2896 121.2558 119.9293 119.338 120.7326 118.5209 121.1219 120.3567 119.1724 120.6973 120.1289 121.5372 118.3134 120.1492 104.3146 110.9386 110.5326 109.8174 110.5588 110.5221 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 8 5 7 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 18 18 18 8 8 8 19 19 19 20 20 20 5 5 13 13 5 5 12 12 1 1 10 10 10 10 24 24 2 2 13 13 12 12 25 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 6 6 6 8 8 8 8 8 8 10 10 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 10 10 10 17 17 17 9 18 9 18 9 18 12 13 26 27 28 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 14 24 14 24 16 25 16 25 2 16 2 16 3 15 3 15 3 14 3 174.17 55.0942 -71.05 54.4538 179.0264 -48.9055 154.3835 -26.774 -104.64 74.2026 25.725 -155.4325 115.5366 -67.4558 178.2154 60.0341 -62.9309 105.7802 -131.4855 -16.5488 -73.0579 49.6764 164.6131 -61.2694 59.3422 178.9509 177.3654 -62.023 57.5858 59.2919 179.9035 -60.4878 -4.767 175.828 178.1684 -1.2365 -176.3408 3.7457 0.6863 -179.2272 -178.5431 1.0337 0.8628 -179.5605 179.9587 0.2134 -0.1291 -179.8744 -0.1607 179.668 179.578 -0.5934 179.8927 0.0586 0.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.4339609999999 AuxInfo=1/0/N:11,17,9,15,13,16,14,12,10,3,2,1,8,7,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,17.4/rA:28ClClClP4OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s9;s1s10;s10;s2s13;s12;s3s14s15;s6;s8;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243045 0.000000 5.359200 3.237091 0.000000 4.505323 5.443909 6.944563 0.000000 3.005625 5.049013 5.881329 1.621935 0.000000 4.899775 7.035230 8.320751 1.629251 2.508750 0.000000 5.597895 5.102991 7.185261 1.508168 2.599348 2.576583 0.000000 4.917337 5.541370 6.964904 1.660011 2.650984 2.648456 2.701738 0.000000 6.315354 6.482186 8.199190 2.681613 4.008100 3.227151 3.312428 1.455268 0.000000 2.720084 3.982837 4.512624 2.661169 1.368732 3.843390 3.325484 3.243606 4.671447 0.000000 6.861078 7.177117 8.611515 3.995506 5.060135 4.453353 4.777048 2.454375 1.519320 5.545204 0.000000 1.725198 4.517849 3.987242 3.881575 2.403574 4.820250 4.696785 4.262720 5.714412 1.392254 6.362438 0.000000 4.012538 2.680284 4.026892 3.049559 2.373574 4.541206 3.167370 3.478955 4.739465 1.392100 5.647227 2.416007 0.000000 4.514790 1.728901 2.739406 4.421716 3.650681 5.917600 4.478093 4.623473 5.830391 2.411237 6.543593 2.789737 1.394862 0.000000 2.694370 4.026885 2.680734 5.031754 3.670302 6.134383 5.664017 5.238690 6.647175 2.411367 7.169882 1.394912 2.789758 2.415962 0.000000 3.995541 2.739436 1.728929 5.249943 4.152986 6.597241 5.574827 5.389537 6.697359 2.784469 7.250933 2.416168 2.416072 1.394858 1.394994 0.000000 4.460207 7.823267 8.629151 2.645290 2.952380 1.418086 3.893282 3.181397 3.807249 4.222242 4.661415 4.847079 5.214682 6.504826 6.214053 6.930024 0.000000 4.874318 4.802536 6.191322 2.303806 2.894116 3.564692 3.126362 1.019557 2.030350 3.031274 2.635842 3.969539 3.022288 3.958356 4.721349 4.716661 4.047318 0.000000 6.982793 6.158855 8.259733 3.027131 4.447560 3.800066 3.145887 2.094956 1.095042 4.992109 2.154659 6.160114 4.762419 5.789559 6.984612 6.824281 4.644862 2.399445 0.000000 6.619452 7.339914 9.042259 2.819450 4.259630 2.788184 3.448769 2.097922 1.095453 5.176754 2.137571 6.226852 5.406819 6.612509 7.298284 7.466007 3.343753 2.939116 1.766864 0.000000 6.492559 7.717664 8.788590 4.213897 5.074051 4.420043 5.261244 2.728226 2.169618 5.617736 1.095230 6.256615 5.965256 6.874314 7.128560 7.407554 4.285864 3.003984 3.072288 2.494221 0.000000 6.880606 6.615549 7.992765 4.373488 5.252660 5.136617 5.085405 2.737425 2.170408 5.466625 1.095121 6.207875 5.404756 6.101152 6.822707 6.774364 5.379502 2.487060 2.512748 3.060599 1.774887 0.000000 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73032 -100.72841 -100.72831 -76.52502 -18.82607 -18.79971 -18.73077 -14.02812 -10.01135 -9.99154 -9.99008 -9.98939 -9.95243 -9.94934 -9.94891 -9.94084 -9.90352 -9.21091 -9.20908 -9.20900 -7.03667 -7.03482 -7.03475 -7.02273 -7.02196 -7.02094 -7.02080 -7.02008 -7.02007 -6.50184 -4.71866 -4.71713 -4.71610 -1.05298 -0.99331 -0.91970 -0.87637 -0.86878 -0.84448 -0.81943 -0.78148 -0.71926 -0.70497 -0.68676 -0.66388 -0.62420 -0.59569 -0.58224 -0.55517 -0.53406 -0.50209 -0.48714 -0.47638 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97455 1.00964 1.09220 0.91932 1.80180 1.78561 1.80112 0.22690 0.22827 0.22739 0.91703 0.71053 0.90354 0.90087 0.57898 0.91426 0.74383 1.22402 0.97465 1.00950 1.09303 0.91922 1.80216 1.78542 1.80089 0.22682 0.22828 0.22740 0.92224 0.70810 0.90084 0.89568 0.57900 0.90955 0.74382 1.22403 0.97457 1.00969 1.09216 0.91913 1.78441 1.80272 1.80139 0.22834 0.22683 0.22740 0.69574 0.92876 0.90672 0.55460 0.91430 0.92204 0.74216 1.22745 0.95236 1.02812 1.02672 0.13172 1.82923 1.83192 1.83462 0.16567 0.16470 0.16410 0.55713 0.59061 0.62092 0.31969 0.23154 0.20343 1.13208 0.85961 0.91398 0.93878 1.01451 1.22118 1.28934 0.24267 0.43546 0.49317 1.13223 0.85953 0.92621 0.93908 1.17759 1.10202 1.20206 0.41421 0.30422 0.42024 1.13255 0.85914 0.95467 0.99838 1.16665 1.14227 1.07720 0.45280 0.42838 0.36238 1.15914 0.83114 0.80763 0.82899 0.96221 1.10740 1.06640 0.22256 0.36506 0.34507 1.17426 0.81432 0.73387 0.60045 0.83799 0.89670 0.92087 0.11807 0.14045 0.07526 1.17432 0.81399 0.77287 0.19191 0.77672 0.93581 0.86769 -0.02293 -0.11497 0.02427 1.17421 0.81433 0.72699 0.67111 0.92787 0.93362 0.86722 0.22033 0.21612 0.11545 1.17429 0.81393 0.74133 0.68359 0.93598 0.81537 0.87216 0.16029 -0.00618 0.21156 1.17426 0.81400 0.74932 0.51848 0.91243 0.91372 0.84261 0.02774 0.12923 0.21714 1.17432 0.81390 0.74143 0.65643 0.93152 0.81455 0.86233 0.02666 -0.04036 0.16270 1.17433 0.81402 0.75199 0.49886 0.90465 0.90308 0.83097 0.04554 0.05770 0.19538 1.17431 0.81394 0.74296 0.64115 0.81023 0.92958 0.87482 -0.03989 0.03241 0.16146 1.17426 0.81435 0.74876 0.66556 0.98915 0.82502 0.85814 0.21105 0.10276 0.12626 0.49284 0.16603 0.51933 0.23552 0.51754 0.23860 0.51195 0.25627 0.51472 0.27561 0.51211 0.25986 0.50517 0.15063 0.50873 0.20633 0.51525 0.24280 0.51730 0.25307 0.51518 0.23099 -1.3402 -0.3576 5.1848 5.3672 -122.9640 -123.5746 -137.3798 -2.6481 -11.1697 3.7650 5.0088 4.3982 -9.4070 -2.6481 -11.1697 3.7650 -147.0284 -12.6092 9.4503 -53.9542 -24.7195 35.5851 -11.4413 -7.5070 6.5299 -13.4678 -5701.0253 -2099.0703 -930.8650 -159.0328 -100.0675 -96.4075 68.4180 -70.9748 88.1597 -1234.5393 -1159.4957 -507.1489 30.3565 -26.0829 -40.9370 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 0 307.4339609999999 AuxInfo=1/0/N:11,17,9,15,13,16,14,12,10,3,2,1,8,7,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,17.4/rA:28ClClClP4OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s9;s1s10;s10;s2s13;s12;s3s14s15;s6;s8;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427532 0.000000 5.541224 3.291119 0.000000 4.224272 5.964560 7.185456 0.000000 3.028277 5.213380 6.029615 1.785109 0.000000 4.940823 7.309632 8.570640 1.720277 2.607008 0.000000 5.530261 5.514570 7.359604 1.582626 2.903320 2.736110 0.000000 3.743530 6.626620 7.217865 1.712974 2.675575 2.865029 2.783890 0.000000 4.952677 7.277468 7.928263 2.813456 4.070016 3.908853 3.260396 1.482239 0.000000 2.799029 4.093991 4.633563 2.781817 1.398251 3.959526 3.493519 3.290003 4.510961 0.000000 5.814130 8.797986 9.377052 3.786357 5.137907 4.318520 4.343251 2.524542 1.541306 5.802664 0.000000 1.817013 4.610947 4.080973 3.824845 2.434190 4.935432 4.727834 3.780806 4.949010 1.415530 6.173188 0.000000 4.113278 2.769454 4.124016 3.422382 2.447963 4.711420 3.498766 4.173069 5.155649 1.414032 6.576242 2.439605 0.000000 4.622226 1.805655 2.815999 4.740322 3.727090 6.098009 4.730652 5.233409 6.075501 2.442923 7.560028 2.805496 1.407817 0.000000 2.788149 4.120938 2.769780 5.047893 3.726087 6.277807 5.711404 4.936682 5.912842 2.458028 7.221479 1.405072 2.833138 2.447413 0.000000 4.101617 2.809675 1.806438 5.419683 4.224042 6.767789 5.707864 5.559680 6.415769 2.827423 7.853635 2.428502 2.447257 1.412975 1.410934 0.000000 4.544861 8.166097 8.973100 2.776550 3.029791 1.481973 4.108268 3.361631 4.531976 4.392165 4.687694 5.036526 5.436942 6.754725 6.439010 7.182740 0.000000 2.913747 6.874041 7.020442 2.374424 2.705593 3.284458 3.668210 1.023712 2.167131 3.223785 2.953859 3.352718 4.349951 5.309799 4.538062 5.392316 3.351887 0.000000 4.874358 7.151423 7.465177 3.577397 4.518109 4.851756 3.977265 2.106725 1.106532 4.649531 2.189760 4.841292 5.251107 5.946130 5.600725 6.109200 5.383966 2.459578 0.000000 5.674329 6.954674 8.027854 2.800345 4.274054 3.986468 2.673033 2.097129 1.104916 4.684128 2.189111 5.358887 5.048423 5.982840 6.259760 6.534200 4.920950 3.008133 1.775870 0.000000 6.218024 9.110379 9.950546 3.638870 5.145725 3.773606 4.163706 2.812007 2.191732 6.027446 1.104288 6.570145 6.790612 7.910465 7.730197 8.334424 4.182910 3.351096 3.108807 2.536456 0.000000 5.467790 9.265714 9.498950 4.255798 5.332375 4.659195 5.104384 2.804831 2.198366 5.987636 1.105518 6.137733 6.937936 7.880400 7.193806 7.999399 4.686321 2.841625 2.561434 3.113233 1.791859 0.000000 6.746075 9.353507 9.958233 4.699807 6.111411 5.305412 4.998020 3.470500 2.184903 6.673975 1.105744 7.030446 7.330269 8.230264 7.974537 8.529585 5.759530 3.933877 2.517074 2.535407 1.790930 1.787747 0.000000 4.969091 2.901787 4.995612 3.260351 2.682587 4.445685 2.936212 4.352898 5.249368 2.170446 6.632594 3.429121 1.093614 2.179798 3.926722 3.442247 5.400255 4.742596 5.507057 4.941522 6.709622 7.135160 7.355443 0.000000 2.923957 4.984938 2.889167 5.923512 4.607507 7.096335 6.690931 5.598676 6.517408 3.449131 7.737520 2.176156 3.925795 3.437898 1.092661 2.175390 7.096994 5.053079 6.091650 6.981858 8.325217 7.578595 8.466114 5.019378 0.000000 5.562958 9.015916 9.969926 3.655829 3.993329 2.052241 4.785738 4.349559 5.391135 5.376452 5.355874 6.071863 6.337672 7.684325 7.467670 8.176678 1.099775 4.403376 6.314841 5.703406 4.675377 5.372541 6.377826 6.191008 8.130543 0.000000 4.364622 8.616755 9.157053 3.041430 3.460202 2.143190 4.465072 3.022635 4.051048 4.707060 3.972632 5.137631 5.865949 7.115131 6.530270 7.400989 1.106699 2.857844 4.853199 4.638753 3.549305 3.785252 5.053696 5.950979 7.080583 1.805424 0.000000 3.901341 7.745692 8.352804 3.055981 2.625918 2.135210 4.459458 3.694117 5.050166 3.894014 5.414688 4.417169 5.015580 6.262910 5.795614 6.591496 1.102882 3.484913 5.761780 5.485213 5.067142 5.331443 6.511202 5.109775 6.415675 1.810451 1.815740 0.000000 0.4708214 0.1672010 0.1499586 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= 213 213 213 213 213 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 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 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 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 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 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 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 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 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= 9870 NPrTT= 47357 LenC2= 8246 LenP2D= 24845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.36D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2349.70172478294 -2349.55938798653 0.142336796413 -2349.95233954232 -0.392951555792 -2350.08426349832 -0.131923955996 -2350.20192429959 -0.117660801276 -2350.20673906849 -0.004814768898 -2350.20891788149 -0.002178813003 -2350.20921086378 -0.000292982291 -2350.20922090348 -0.000010039697 -2350.20917785380 0.000043049684 -2350.20917836923 -0.000000515431 -2350.20917827751 0.000000091717 -2350.20917858965 -0.000000312135 -2350.20917862919 -0.000000039548 -2350.20917863157 -0.000000002377 -2350.20917863161 -0.000000000036 -2350.20917863167 -0.000000000062 -2350.20917863166 0.000000000005 -2350.20917863 18 2.344169873898e+03 -9.160044451495e+03 2.665480653091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.27270475e-01 -1.40705097e-01 2.03987485e+00 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 17 17 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014653322 -0.034608376 0.009775313 0.013453382 0.033401926 -0.009555684 0.035512920 0.010995128 0.008527272 -0.024182893 0.006810491 -0.004009963 0.027755688 -0.053892171 0.015635505 -0.027578950 -0.004239306 -0.018268065 0.005736178 0.050442093 -0.064631650 0.009314769 0.007359676 0.036406561 -0.017999180 0.007682950 0.002018781 0.000532532 0.009962938 -0.003305783 -0.000452649 -0.000913044 0.003810909 0.011944696 0.012361715 -0.002487021 0.009925883 0.009009024 0.000564199 -0.010221613 -0.014795540 0.003485585 0.001085350 -0.004746487 0.001631784 -0.013437504 -0.008475959 -0.001643884 -0.007319489 -0.023982212 0.016266661 0.009497214 -0.005705693 0.005118149 -0.002777576 0.008762520 -0.005431537 -0.003344536 -0.003518967 -0.004746377 -0.000028305 -0.004918533 0.002895214 0.005274719 0.003728143 0.003865977 -0.004671175 0.004575490 0.000659623 -0.006189326 0.002090339 -0.006438443 0.002086537 -0.001936663 0.001582413 -0.004938392 -0.000161299 -0.003861855 0.000089955 0.000778512 0.010243914 0.005585086 -0.006066695 0.001892403 0.064631650 0.016001597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2350.25656082851 -2350.25662920708 -0.000068378567 -2350.25661561077 0.000013596302 -2350.25663058865 -0.000014977881 -2350.25690684626 -0.000276257600 -2350.25690728774 -0.000000441487 -2350.25690709730 0.000000190442 -2350.25690746719 -0.000000369886 -2350.25690748985 -0.000000022666 -2350.25690749147 -0.000000001615 -2350.25690749167 -0.000000000198 -2350.25690749169 -0.000000000024 -2350.25690749169 -0.000000000004 -2350.25690749 13 2.342339759324e+03 -9.063637272325e+03 2.618806108636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735495 -100.726032 -100.723012 -76.525120 -18.819327 -18.804182 -18.759776 -14.034512 -10.008965 -9.999091 -9.998346 -9.998003 -9.961819 -9.956250 -9.952499 -9.947986 -9.901321 -9.214244 -9.204915 -9.201896 -7.040161 -7.031170 -7.028173 -7.026425 -7.025673 -7.016787 -7.016205 -7.013816 -7.013113 -6.494253 -4.711301 -4.710239 -4.709581 -0.998529 -0.955577 -0.901429 -0.855894 -0.844647 -0.821296 -0.796299 -0.769834 -0.709027 -0.695960 -0.678960 -0.654734 -0.605977 -0.591994 -0.569980 -0.547652 -0.515064 -0.485219 -0.479516 -0.467307 -0.447543 -0.432888 -0.422091 -0.418336 -0.413913 -0.406643 -0.404849 -0.387887 -0.377785 -0.375080 -0.370919 -0.360588 -0.344473 -0.339587 -0.322627 -0.316301 -0.310037 -0.305334 -0.298631 -0.295125 -0.283491 -0.277821 -0.273406 -0.261937 -0.254550 -0.249511 -0.232957 -0.229718 -0.083077 -0.075143 -0.067386 -0.054360 -0.036455 -0.011032 0.004648 0.026622 0.045137 0.060326 0.071904 0.089220 0.091241 0.099718 0.111747 0.123495 0.130692 0.143214 0.145591 0.152845 0.159440 0.169366 0.170813 0.175366 0.179398 0.189374 0.189499 0.220092 0.222810 0.236141 0.237434 0.254816 0.263453 0.273767 0.285632 0.292515 0.304306 0.310693 0.318283 0.318753 0.332494 0.337767 0.347382 0.354613 0.361931 0.364236 0.369413 0.374325 0.396002 0.400159 0.411201 0.423305 0.427561 0.481452 0.485817 0.488526 0.498030 0.515113 0.518118 0.552889 0.569253 0.592895 0.608315 0.610696 0.621228 0.633862 0.640510 0.655444 0.668858 0.678646 0.688138 0.704236 0.705994 0.717298 0.728757 0.747262 0.759469 0.795329 0.808738 0.837254 0.842277 0.861910 0.862855 0.889293 0.895277 0.901888 0.924232 0.952571 0.958328 0.968769 0.987643 0.998498 1.011352 1.032300 1.050129 1.067144 1.070499 1.086967 1.099339 1.105117 1.123040 1.143673 1.174192 1.229316 1.262420 1.343909 1.361728 1.565825 1.575618 1.736172 4.642415 4.660299 4.726470 5.837765 5.839413 5.859099 5.874973 5.875484 5.882871 5.900817 5.904366 5.942437 6.223000 8.687147 8.821203 8.891455 22.202925 22.467842 22.485378 22.495777 22.543973 22.607523 22.610632 22.639773 22.740403 31.438738 41.453977 41.490441 41.536256 166.581013 217.575876 217.728058 217.805582 137.016933 137.016868 137.016858 106.133507 29.116484 29.117593 29.118540 22.047454 15.956710 15.956258 15.955711 15.955447 15.958977 15.954167 15.960507 15.953633 15.957357 21.398485 21.398285 21.398284 20.479286 20.478628 20.478584 20.497546 20.498371 20.497950 20.498249 20.497900 20.498339 15.609422 14.674515 14.676599 14.675414 2.490144 2.626769 2.737780 1.933897 2.032505 2.539629 2.747954 2.511971 2.022092 1.740256 2.282303 1.769632 1.790593 1.610407 1.742858 1.958021 1.693425 1.436775 1.783969 1.820636 1.501425 1.508629 1.523005 1.961102 1.198906 1.334822 1.136854 1.906116 1.357598 1.702567 1.924438 2.073397 1.148467 1.914862 1.188332 2.046097 2.160185 2.124774 2.375503 2.346046 2.201411 2.514947 2.235730 2.152571 2.250808 1.735179 1.931700 1.993929 2.115363 1.889523 2.600119 2.781944 2.873630 2.621134 2.942970 2.169862 2.219206 1.893997 1.917801 1.961451 1.166833 1.138934 1.416454 1.547210 1.800008 1.408396 1.527900 1.334117 1.006743 1.179499 1.144108 1.250670 1.482762 1.364311 1.770320 1.486924 1.322986 1.336026 1.331756 1.352651 1.389128 1.711928 1.785714 1.347748 1.727297 1.551751 1.668395 1.805725 1.769593 2.144653 2.263494 2.411590 1.843836 1.703163 2.290387 2.025918 2.166351 2.031797 2.076642 2.284421 2.363197 2.057713 2.332941 2.474644 2.509238 2.593858 2.665480 2.652091 2.860698 2.463592 2.703687 2.766147 3.093280 2.991471 2.547198 2.920322 2.901082 2.757992 2.777875 2.834520 2.768398 2.797205 2.701469 2.723034 2.772920 2.598505 2.724365 2.805517 3.112628 2.937509 2.952016 3.006837 2.959947 2.916925 2.837654 2.922502 3.054833 2.967009 3.178188 2.928341 2.582239 3.090654 2.799761 2.668959 2.729116 3.050406 2.766460 2.813822 2.917131 3.528672 3.888527 3.082443 2.859493 3.244247 3.288867 5.057923 5.029194 5.371405 11.493794 11.455674 11.516177 16.525573 16.522131 16.520520 16.520214 16.570940 16.574176 16.548723 16.549733 16.510188 25.439308 34.809257 34.881547 34.912951 57.406583 57.406629 57.403759 57.395603 57.407755 57.391731 57.381756 57.396986 57.384233 80.073292 105.848645 105.847985 105.842660 431.442308 561.800711 561.972946 562.049206 2.342339759324D+03 PT10429.100S 2017-06-10T13:36:28.000+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 Cl Cl Cl P O O O N C C C C C C C C C H H H H H H H H H H H 0.040139 0.049350 0.043341 1.377899 -0.540788 -0.477388 -0.574429 -0.695602 -0.312260 0.580324 -0.667246 -0.402322 -0.298925 -0.143482 -0.176529 -0.140961 -0.515314 0.341132 0.245154 0.243855 0.231777 0.209675 0.228030 0.344205 0.284948 0.241950 0.229632 0.253834 0.00000 -18.80418 -18.75978 -14.03451 -10.00896 -9.99909 -9.99835 -9.99800 -9.96182 -9.95625 -9.95250 -9.94799 -9.90132 -9.21424 -9.20491 -9.20190 -7.04016 -7.03117 -7.02817 -7.02642 -7.02567 -7.01679 -7.01620 -7.01382 -7.01311 -6.49425 -4.71130 -4.71024 -4.70958 -0.99853 -0.95558 -0.90143 -0.85589 -0.84465 -0.82130 -0.79630 -0.76983 -0.70903 -0.69596 -0.67896 -0.65473 -0.60598 -0.59199 -0.56998 -0.54765 -0.51506 -0.48522 -0.47952 -0.46731 -0.44754 -0.43289 -0.42209 -0.41834 -0.41391 -0.40664 -0.40485 -0.38789 -0.37779 -0.37508 -0.37092 -0.36059 -0.34447 -0.33959 -0.32263 -0.31630 -0.31004 -0.30533 -0.29863 -0.29512 -0.28349 -0.27782 -0.27341 -0.26194 -0.25455 -0.24951 -0.23296 -0.22972 -0.08308 -0.07514 -0.06739 -0.05436 -0.03645 -0.01103 0.00465 0.02662 0.04514 0.06033 0.07190 0.08922 0.09124 0.09972 0.11175 0.12350 0.13069 0.14321 0.14559 0.15285 0.15944 0.16937 0.17081 0.17537 0.17940 0.18937 0.18950 0.22009 0.22281 0.23614 0.23743 0.25482 0.26345 0.27377 0.28563 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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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97471 1.01017 1.09002 0.92864 1.79861 1.79665 1.79204 0.22753 0.22809 0.22815 0.87135 0.84231 0.78723 0.87986 0.85782 0.75037 0.74385 1.22400 0.97489 1.00986 1.09473 0.92229 1.79962 1.79582 1.79177 0.22728 0.22805 0.22814 0.88672 0.83307 0.78427 0.87292 0.83227 0.73924 0.74384 1.22400 0.97485 1.00993 1.09422 0.92161 1.78276 1.80150 1.80297 0.22883 0.22755 0.22714 0.66960 0.90599 0.92816 0.57296 0.93505 0.94019 0.74224 1.22733 0.95397 1.02740 1.02833 0.24104 1.82773 1.82991 1.83138 0.16622 0.16495 0.16515 0.52960 0.56440 0.57897 0.35565 0.17118 0.19783 1.13237 0.85937 0.93575 0.94158 0.96934 1.13879 1.31441 0.26126 0.46449 0.52184 1.13246 0.85933 0.94280 0.95055 1.17383 1.03147 1.18830 0.45116 0.29402 0.44760 1.13274 0.85900 0.97035 1.00883 1.17249 1.03685 1.10035 0.48162 0.39781 0.42360 1.15916 0.83132 0.80099 0.80477 1.17824 0.99464 0.93180 0.52415 0.27597 0.25389 1.17435 0.81435 0.73485 0.61151 0.88798 0.78656 0.94185 0.09367 0.09584 0.15743 1.17440 0.81402 0.76963 0.26685 0.77481 0.85823 0.90914 0.00811 0.08309 -0.19494 1.17427 0.81440 0.72844 0.66852 0.87067 0.92221 0.91223 0.12491 0.21987 0.19588 1.17445 0.81391 0.74185 0.71130 0.90335 0.82667 0.81979 0.11182 0.17738 0.04023 1.17435 0.81405 0.75418 0.53008 0.89214 0.82336 0.91346 0.03019 0.16770 0.19231 1.17444 0.81397 0.74266 0.66253 0.90236 0.82047 0.82808 -0.00293 0.15628 -0.04005 1.17435 0.81407 0.75315 0.50645 0.89290 0.82065 0.91247 0.02736 0.14694 0.14476 1.17443 0.81399 0.74100 0.67312 0.77751 0.86514 0.91017 -0.01459 0.16965 -0.01480 1.17438 0.81435 0.75050 0.67785 0.98126 0.75641 0.88642 0.20642 0.09291 0.15113 0.48344 0.16307 0.51384 0.26059 0.50996 0.23639 0.50890 0.26170 0.51024 0.28286 0.50826 0.26953 0.50141 0.19206 0.50561 0.20922 0.51083 0.24025 0.51178 0.27049 0.50983 0.23196 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 Cl Cl Cl P O O O N C C C C C C C C C H H H H H H H H H H H -0.031390 0.011221 0.008820 1.396717 -0.539194 -0.471522 -0.583631 -0.754938 -0.298394 0.536653 -0.631392 -0.320747 -0.291811 -0.057821 -0.193108 -0.095604 -0.491627 0.353485 0.225570 0.253654 0.229400 0.206896 0.222208 0.306532 0.285167 0.248914 0.217732 0.258210 0.00000 -7.17018428e-01 -6.89011428e-01 1.99134516e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8225 -1.7513 5.0615 5.6575 -127.9222 -126.4476 -129.6794 2.3217 -9.5839 4.8704 0.0942 1.5688 -1.6630 2.3217 -9.5839 4.8704 -153.1896 -55.9976 26.9504 -63.5000 -42.8860 53.3923 -24.7723 -17.2790 14.4879 -13.2845 -6457.3778 -1322.8207 -1607.2738 -188.1311 338.3949 -179.6097 215.8334 327.5159 185.5517 -1211.2337 -1359.4838 -498.6806 88.8306 93.4383 -70.6999 0 -2350.2569075 4.564E-9 3.354E-5 0.0700303,1.1663584,-1.2363887,1.7261272,-7.1253891,3.621055 C01 [X(C9H11Cl3N1O3P1)] -0.7170184 -0.6890114 1.9913452 @ -0.000000720 0.000006786 -0.000003369 0.000004195 -0.000001204 -0.000003848 0.000024764 -0.000000394 0.000002571 0.000125183 -0.000006794 0.000076838 -0.000083639 0.000062974 0.000031116 -0.000079931 -0.000066986 -0.000053702 -0.000012347 0.000007545 0.000004073 0.000076662 0.000082076 -0.000100266 0.000005246 -0.000064566 0.000033064 -0.000029681 -0.000019022 0.000009366 -0.000007678 -0.000005953 -0.000005466 0.000008434 -0.000006896 -0.000018723 0.000030639 0.000040199 -0.000016344 -0.000020263 -0.000019337 0.000024397 0.000016521 0.000000719 0.000006803 -0.000036282 -0.000008903 -0.000002688 0.000025020 0.000021903 -0.000021118 -0.000069297 -0.000041923 0.000011174 0.000007334 0.000018601 -0.000010018 0.000003447 -0.000002688 0.000002118 0.000001189 0.000010363 0.000011818 0.000007134 0.000003161 0.000005625 0.000000488 0.000005351 0.000005128 0.000015499 -0.000004931 -0.000020987 0.000001843 -0.000003998 -0.000002134 -0.000005508 0.000000143 0.000009728 -0.000002392 -0.000007272 0.000015319 -0.000005861 0.000001045 0.000009524 307.4339609999999 AuxInfo=1/0/N:11,17,9,15,13,16,14,12,10,3,2,1,8,7,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,17.4/rA:28ClClClP4OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s9;s1s10;s10;s2s13;s12;s3s14s15;s6;s8;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000075178 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H11Cl3NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.4339609999999 0 1 AuxInfo=1/0/N:11,17,9,15,13,16,14,12,10,3,2,1,8,7,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,17.4/rA:28ClClClP4OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s9;s1s10;s10;s2s13;s12;s3s14s15;s6;s8;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21265.inp" -scrdir="/scratch/" chk=000075178-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 000075178 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 35 35 35 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000163 0.000057 0.081703 0.031722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.451869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.2345745991 224 500 224 81 81 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 0 307.4339609999999 AuxInfo=1/0/N:11,17,9,15,13,16,14,12,10,3,2,1,8,7,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,17.4/rA:28ClClClP4OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s9;s1s10;s10;s2s13;s12;s3s14s15;s6;s8;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427532 0.000000 5.541224 3.291118 0.000000 4.224272 5.964559 7.185456 0.000000 3.028276 5.213379 6.029615 1.785110 0.000000 4.940822 7.309632 8.570640 1.720278 2.607008 0.000000 5.530260 5.514569 7.359604 1.582626 2.903320 2.736111 0.000000 3.743530 6.626619 7.217864 1.712974 2.675574 2.865029 2.783890 0.000000 4.952676 7.277467 7.928263 2.813455 4.070016 3.908853 3.260395 1.482238 0.000000 2.799029 4.093991 4.633562 2.781817 1.398251 3.959526 3.493519 3.290003 4.510960 0.000000 5.814130 8.797985 9.377052 3.786357 5.137907 4.318520 4.343251 2.524542 1.541306 5.802663 0.000000 1.817013 4.610946 4.080973 3.824845 2.434189 4.935432 4.727833 3.780805 4.949009 1.415530 6.173188 0.000000 4.113278 2.769453 4.124016 3.422382 2.447963 4.711420 3.498765 4.173069 5.155648 1.414032 6.576242 2.439605 0.000000 4.622226 1.805655 2.815999 4.740322 3.727090 6.098010 4.730651 5.233408 6.075501 2.442923 7.560027 2.805496 1.407817 0.000000 2.788149 4.120938 2.769780 5.047892 3.726087 6.277807 5.711403 4.936682 5.912841 2.458027 7.221479 1.405072 2.833139 2.447413 0.000000 4.101618 2.809674 1.806438 5.419683 4.224043 6.767789 5.707864 5.559680 6.415769 2.827423 7.853636 2.428502 2.447257 1.412975 1.410935 0.000000 4.544860 8.166096 8.973099 2.776550 3.029790 1.481973 4.108267 3.361630 4.531975 4.392165 4.687694 5.036525 5.436942 6.754725 6.439009 7.182740 0.000000 2.913747 6.874040 7.020441 2.374424 2.705593 3.284458 3.668210 1.023712 2.167130 3.223785 2.953859 3.352717 4.349951 5.309799 4.538061 5.392316 3.351886 0.000000 4.874358 7.151423 7.465177 3.577397 4.518109 4.851756 3.977265 2.106725 1.106533 4.649530 2.189760 4.841292 5.251107 5.946130 5.600725 6.109201 5.383965 2.459577 0.000000 5.674330 6.954674 8.027854 2.800346 4.274055 3.986469 2.673034 2.097130 1.104916 4.684128 2.189111 5.358887 5.048423 5.982840 6.259760 6.534201 4.920950 3.008133 1.775871 0.000000 6.218023 9.110378 9.950546 3.638869 5.145724 3.773605 4.163706 2.812007 2.191731 6.027445 1.104287 6.570144 6.790611 7.910465 7.730196 8.334424 4.182910 3.351095 3.108806 2.536456 0.000000 5.467790 9.265713 9.498950 4.255797 5.332375 4.659195 5.104384 2.804831 2.198366 5.987636 1.105518 6.137732 6.937936 7.880399 7.193806 7.999399 4.686321 2.841625 2.561433 3.113233 1.791858 0.000000 6.746075 9.353507 9.958234 4.699807 6.111411 5.305412 4.998020 3.470500 2.184904 6.673975 1.105744 7.030446 7.330270 8.230264 7.974537 8.529586 5.759530 3.933877 2.517074 2.535407 1.790930 1.787746 0.000000 4.969090 2.901786 4.995611 3.260351 2.682587 4.445685 2.936212 4.352898 5.249368 2.170445 6.632594 3.429121 1.093613 2.179798 3.926722 3.442247 5.400254 4.742595 5.507057 4.941523 6.709621 7.135160 7.355444 0.000000 2.923957 4.984938 2.889167 5.923512 4.607507 7.096335 6.690930 5.598675 6.517407 3.449130 7.737520 2.176156 3.925795 3.437898 1.092661 2.175391 7.096993 5.053078 6.091649 6.981858 8.325216 7.578595 8.466114 5.019378 0.000000 5.562958 9.015916 9.969926 3.655829 3.993329 2.052240 4.785738 4.349559 5.391134 5.376453 5.355874 6.071863 6.337672 7.684325 7.467670 8.176678 1.099775 4.403376 6.314841 5.703406 4.675377 5.372541 6.377826 6.191008 8.130543 0.000000 4.364622 8.616755 9.157053 3.041431 3.460203 2.143190 4.465073 3.022635 4.051048 4.707060 3.972632 5.137632 5.865949 7.115132 6.530270 7.400990 1.106700 2.857844 4.853199 4.638754 3.549304 3.785251 5.053695 5.950979 7.080583 1.805424 0.000000 3.901341 7.745692 8.352804 3.055982 2.625918 2.135210 4.459458 3.694116 5.050166 3.894014 5.414688 4.417169 5.015580 6.262911 5.795615 6.591496 1.102881 3.484913 5.761779 5.485214 5.067141 5.331442 6.511202 5.109776 6.415675 1.810451 1.815740 0.000000 C9H11Cl3NO3P 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 0 307.4339609999999 AuxInfo=1/0/N:11,17,9,15,13,16,14,12,10,3,2,1,8,7,6,5,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.1,17.4/rA:28ClClClP4OOO1NCC3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s5;s9;s1s10;s10;s2s13;s12;s3s14s15;s6;s8;s9;s9;s11;s11;s11;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4708214 0.1672010 0.1499586 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= 9870 NPrTT= 47357 LenC2= 8246 LenP2D= 24845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.36D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2349.75563317685 -2349.43751053015 0.318122646707 -2349.88264418157 -0.445133651427 -2349.02913507111 0.853509110463 -2350.22873304559 -1.199597974481 -2350.25256880725 -0.023835761654 -2350.25637459263 -0.003805785386 -2350.25669938903 -0.000324796401 -2350.25677377588 -0.000074386851 -2350.25678365377 -0.000009877886 -2350.25690096011 -0.000117306344 -2350.25689456660 0.000006393518 -2350.25690221570 -0.000007649109 -2350.25690219198 0.000000023727 -2350.25690227480 -0.000000082824 -2350.25690228126 -0.000000006461 -2350.25690228163 -0.000000000369 -2350.25690228170 -0.000000000067 -2350.25690228164 0.000000000058 -2350.25690228 19 2.342339804384e+03 -9.063637943791e+03 2.618806662526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236384. 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= 25200 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= 1.33D-14 1.15D-09 XBig12= 3.61D+02 9.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.33D-14 1.15D-09 XBig12= 7.89D+01 1.54D+00. 84 vectors produced by pass 2 Test12= 1.33D-14 1.15D-09 XBig12= 7.04D-01 1.31D-01. 84 vectors produced by pass 3 Test12= 1.33D-14 1.15D-09 XBig12= 1.54D-03 4.12D-03. 70 vectors produced by pass 4 Test12= 1.33D-14 1.15D-09 XBig12= 3.49D-07 5.03D-05. 16 vectors produced by pass 5 Test12= 1.33D-14 1.15D-09 XBig12= 3.00D-11 6.40D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.15D-09 XBig12= 8.54D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.579 15.954 166.777 -17.911 3.757 114.297 361.759 37.986 347.010 -54.341 9.665 184.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1764.700S 2017-06-10T13:44:05.000+02:00 -100.73547 -100.72603 -100.72302 -76.52511 -18.81932 -18.80419 -18.75977 -14.03451 -10.00897 -9.99909 -9.99834 -9.99800 -9.96183 -9.95624 -9.95250 -9.94798 -9.90133 -9.21422 -9.20492 -9.20190 -7.04014 -7.03117 -7.02818 -7.02640 -7.02565 -7.01679 -7.01620 -7.01382 -7.01312 -6.49424 -4.71129 -4.71023 -4.70957 -0.99853 -0.95558 -0.90142 -0.85589 -0.84464 -0.82129 -0.79630 -0.76983 -0.70902 -0.69596 -0.67896 -0.65474 -0.60598 -0.59199 -0.56998 -0.54765 -0.51506 -0.48521 -0.47952 -0.46731 -0.44754 -0.43289 -0.42210 -0.41833 -0.41392 -0.40664 -0.40485 -0.38788 -0.37779 -0.37508 -0.37092 -0.36059 -0.34448 -0.33958 -0.32263 -0.31630 -0.31003 -0.30533 -0.29861 -0.29511 -0.28348 -0.27782 -0.27340 -0.26193 -0.25455 -0.24951 -0.23295 -0.22972 -0.08308 -0.07514 -0.06738 -0.05436 -0.03645 -0.01103 0.00465 0.02661 0.04514 0.06033 0.07191 0.08921 0.09122 0.09971 0.11174 0.12350 0.13069 0.14322 0.14559 0.15284 0.15943 0.16937 0.17081 0.17536 0.17941 0.18937 0.18949 0.22010 0.22280 0.23614 0.23744 0.25482 0.26346 0.27376 0.28562 0.29251 0.30432 0.31067 0.31821 0.31879 0.33249 0.33778 0.34740 0.35460 0.36195 0.36426 0.36941 0.37434 0.39598 0.40016 0.41118 0.42330 0.42757 0.48146 0.48582 0.48852 0.49805 0.51508 0.51810 0.55289 0.56925 0.59289 0.60828 0.61071 0.62121 0.63384 0.64051 0.65544 0.66884 0.67865 0.68809 0.70423 0.70597 0.71731 0.72876 0.74725 0.75945 0.79535 0.80874 0.83723 0.84223 0.86192 0.86284 0.88928 0.89528 0.90187 0.92422 0.95255 0.95833 0.96878 0.98764 0.99848 1.01135 1.03228 1.05014 1.06714 1.07050 1.08695 1.09933 1.10511 1.12302 1.14364 1.17416 1.22930 1.26246 1.34389 1.36176 1.56583 1.57560 1.73618 4.64243 4.66033 4.72647 5.83775 5.83939 5.85910 5.87495 5.87547 5.88287 5.90081 5.90437 5.94241 6.22301 8.68714 8.82121 8.89144 22.20293 22.46784 22.48538 22.49578 22.54398 22.60752 22.61063 22.63978 22.74041 31.43874 41.45397 41.49045 41.53626 166.58102 217.57588 217.72807 217.80558 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 Cl Cl Cl P O O O N C C C C C C C C C H H H H H H H H H H H -0.031328 0.011239 0.008821 1.396426 -0.539115 -0.471478 -0.583634 -0.754652 -0.298497 0.536673 -0.631437 -0.320789 -0.291775 -0.057975 -0.192924 -0.095627 -0.491762 0.353483 0.225606 0.253651 0.229412 0.206919 0.222232 0.306444 0.285144 0.248937 0.217776 0.258230 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 15 16 17 Cl Cl Cl P O O O N C C C C C C C C C -0.031328 0.011239 0.008821 1.396426 -0.539115 -0.471478 -0.583634 -0.401169 0.180760 0.536673 0.027126 -0.320789 0.014669 -0.057975 0.092220 -0.095627 0.233181 0.00000 1.07683125e+00 1.85015912e+00 6.09613413e-01 2.26578501e+02 1.59537498e+01 1.66777126e+02 -1.79114163e+01 3.75735909e+00 1.14297487e+02 -6.7215 -0.0029 -0.0018 0.0028 4.4490 8.0997 14.0321 19.0954 36.5035 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 13.3792 18.9170 36.3208 39.7630 49.8324 69.4079 80.2125 130.7446 137.6752 149.4877 168.0901 179.4701 190.3477 193.6303 212.2686 239.6771 250.5581 296.9312 309.5112 321.3200 342.4395 369.3960 396.8478 409.2696 425.7826 450.5997 495.0578 502.2591 520.5651 585.7243 624.5397 635.3748 657.5640 689.3900 734.5152 748.5750 808.1078 851.5774 878.8676 891.0805 926.2765 967.3906 1030.7819 1054.6528 1084.4433 1108.3372 1110.2152 1115.4417 1130.2115 1135.0219 1221.4705 1233.2827 1273.6597 1322.7632 1346.1671 1362.2222 1387.7549 1402.8036 1424.0117 1441.2345 1464.2312 1469.2594 1471.4239 1473.0103 1482.3693 1553.7193 1578.6446 2981.2946 2981.8425 2999.8310 3058.2450 3081.6324 3088.6741 3093.4020 3133.6615 3179.1085 3182.6113 3529.4433 6.3095 6.6323 3.0507 4.7375 3.4209 7.7062 4.1444 6.9040 2.1391 5.5225 1.5185 8.8877 4.6052 8.4681 3.9177 3.4086 2.0199 8.2484 21.0692 6.7965 10.1714 4.5903 4.2254 3.4441 7.2225 3.3860 1.6998 8.2568 4.6525 7.6700 9.0709 7.2364 7.8369 3.5815 10.3361 2.4091 1.4846 1.4612 1.4619 8.6852 2.3888 10.6218 6.4024 4.7616 2.5353 1.8621 1.2770 3.1275 1.4661 1.5307 3.4887 1.4119 1.1472 8.5760 1.2479 10.9245 1.2299 1.2392 1.1235 3.0693 1.0509 1.0461 1.0477 1.0546 1.0708 9.5005 8.3699 1.0328 1.0347 1.0631 1.1011 1.0990 1.1012 1.1023 1.1041 1.0930 1.0934 1.0769 0.0007 0.0014 0.0024 0.0044 0.0050 0.0219 0.0157 0.0695 0.0239 0.0727 0.0253 0.1687 0.0983 0.1871 0.1040 0.1154 0.0747 0.4285 1.1892 0.4134 0.7027 0.3690 0.3921 0.3399 0.7715 0.4051 0.2455 1.2272 0.7428 1.5504 2.0846 1.7212 1.9965 1.0029 3.2856 0.7954 0.5712 0.6243 0.6653 4.0632 1.2076 5.8567 4.0080 3.1205 1.7567 1.3477 0.9274 2.2927 1.1034 1.1618 3.0668 1.2653 1.0965 8.8410 1.3323 11.9440 1.3955 1.4367 1.3423 3.7563 1.3275 1.3305 1.3365 1.3482 1.3863 13.5127 12.2896 5.4087 5.4203 5.6365 6.0676 6.1490 6.1895 6.2145 6.3882 6.5085 6.5252 7.9040 1.0864 4.4063 1.5530 1.2055 2.8076 0.1066 1.7605 0.1123 1.0551 0.3009 1.7577 0.4254 3.3301 0.3318 0.9090 4.4671 4.8619 8.5656 1.9351 36.7195 16.7973 12.6490 8.6793 9.3954 7.5360 15.1306 62.3988 21.6359 101.5288 50.9086 10.2013 84.9823 117.4795 2.3380 231.5297 96.8578 11.3800 3.9952 36.9153 90.2054 21.4725 163.7422 110.5081 66.6358 28.2776 101.9410 5.3495 109.1561 27.9471 16.4957 72.2970 13.0314 22.2526 62.3865 1.8008 14.1771 32.0291 41.5110 5.1281 282.1351 11.9448 10.2411 12.7581 3.5004 18.1922 2.1473 10.7866 19.0310 47.9719 27.1285 1.5641 39.3473 28.2714 35.5513 13.6832 5.1983 0.2860 33.4243 17 17 17 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.08 -0.16 0.10 -0.03 0.16 0.01 -0.01 0.00 0.00 0.01 -0.04 0.02 0.06 -0.01 0.02 0.08 0.00 -0.03 0.00 -0.13 -0.03 -0.07 0.03 -0.13 -0.16 0.03 0.01 0.04 -0.02 -0.11 -0.29 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