Gaussian 09 GINC-KIMIK2021 CBGUSER 000164956 EM64L-G09RevD.01 11-Sep-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 181.04226099999994 1 1 AuxInfo=1/0/N:8,9,10,12,7,11,6,4,5,3,2,1/E:(1,2,3)/CRV:7.4,9.1,12.4/rA:29P4OOOO1N4CCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31341.inp" -scrdir="/scratch/" chk=000164956.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 000164956 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 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 2 3 4 5 11 12 26 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 1.6175 1.619 1.6185 1.5019 1.4214 1.4174 0.9809 1.5219 1.522 1.5219 1.5219 1.5159 1.0965 1.0967 1.094 1.095 1.0927 1.0941 1.094 1.094 1.094 1.0926 1.095 1.092 1.0918 1.0928 1.0925 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 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 7 7 7 8 8 9 6 6 6 11 11 13 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 2 7 7 24 3 3 3 27 27 28 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 11 12 26 8 9 10 9 10 10 11 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 7 24 25 24 25 25 27 28 29 28 29 29 104.946 102.9387 114.6499 104.2004 114.7003 114.0784 118.3118 120.0417 118.8877 109.4738 109.4615 109.4774 109.4716 109.47 109.4731 109.2737 108.5058 108.3732 111.4372 111.2646 107.8948 108.8172 107.8965 110.3301 109.8038 111.5724 108.3496 108.3659 108.7054 108.383 110.3852 110.5483 110.3848 108.7536 110.2891 107.9281 111.3759 109.8833 108.5479 109.566 106.1851 107.0874 112.5331 112.3174 108.8301 110.0227 110.5645 108.5762 109.9121 108.8712 108.8529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 26 26 26 7 24 25 27 28 29 11 13 14 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 24 25 2 24 25 2 24 25 66.7543 175.5289 -59.9984 53.2776 -54.5769 179.9994 170.3904 -80.2739 45.5434 -179.9979 58.2231 -57.9334 62.9036 -58.689 -178.0418 58.7473 -179.5619 -62.6513 178.7434 -59.5658 57.3447 -61.2565 60.4343 177.3449 49.1065 168.1958 -73.6111 -70.8833 48.2059 166.3991 169.1149 -71.7958 46.3973 59.763 179.7565 -60.2405 179.7605 -60.2461 59.7569 -60.2397 59.7537 179.7567 -50.4714 71.9339 -169.6381 -170.4776 -48.0723 70.3558 69.5217 -168.0731 -49.645 -178.4431 -60.5559 62.6768 61.6536 179.5408 -57.2265 -58.8128 59.0744 -177.6929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29705 LenC2= 5632 LenP2D= 18337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.34D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00146 0.00221 0.00253 0.00320 0.00516 0.00652 0.01675 0.02389 0.03328 0.03913 0.04755 0.04983 0.05253 0.05530 0.05769 0.05770 0.05785 0.05833 0.05889 0.05969 0.06185 0.06442 0.08572 0.10320 0.10916 0.11486 0.12394 0.12616 0.12688 0.14388 0.14646 0.15107 0.15250 0.15679 0.15865 0.15953 0.16002 0.16032 0.16073 0.16096 0.16148 0.16242 0.16312 0.16680 0.16927 0.17411 0.18602 0.20200 0.20954 0.23067 0.26532 0.29975 0.30301 0.30979 0.31351 0.33225 0.34057 0.34164 0.34255 0.34344 0.34345 0.34353 0.34365 0.34404 0.34461 0.34480 0.34531 0.34588 0.34636 0.34648 0.34826 0.35475 0.37225 0.39061 0.43650 0.47652 0.48042 0.51314 0.61015 0.71878 RFO step: Lambda=-4.73472317D-08. 1 2 3 0.00156252 0.00000278 0.00000000 0.00000258 0.00000001 0.00000001 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 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.31229 3.21395 3.22468 3.00394 2.79142 2.82910 1.87405 2.92291 2.90691 2.89354 2.88396 2.92998 2.08423 2.08175 2.08383 2.07947 2.07791 2.08013 2.07972 2.07951 2.08061 2.07887 2.08015 2.09026 2.07981 2.08300 2.08353 2.07595 1.84933 1.68013 1.97027 1.88276 1.96606 2.08387 2.00968 2.11806 2.03028 1.94056 1.87244 1.92894 1.88985 1.92220 1.90855 2.00729 1.86330 1.84298 1.93877 1.90037 1.90708 1.90289 1.88889 1.91337 1.94397 1.91019 1.90430 1.90847 1.90277 1.89783 1.91767 1.91962 1.91724 1.90605 1.90899 1.90251 1.91869 1.91807 1.90939 1.89890 1.92875 1.81071 1.95685 1.96048 1.90286 1.92889 1.92233 1.80887 1.93077 1.93332 1.93648 1.66015 -2.69195 -0.49954 1.04261 -0.74126 -3.07824 2.83946 -1.54083 0.73237 1.39198 -0.76358 -2.80095 0.99731 -1.14138 3.06928 1.00424 -3.11974 -1.09130 3.06762 -1.05636 0.97209 -1.13611 1.02310 3.05154 0.66847 2.78561 -1.42231 -1.38438 0.73276 2.80802 2.81270 -1.35335 0.72191 0.94749 3.04438 -1.14879 3.04348 -1.14281 0.94721 -1.14503 0.95186 3.04188 -1.07144 1.02901 3.11598 3.06071 -1.12202 0.96495 0.98601 3.08646 -1.10976 -2.63865 -0.49996 1.65002 1.52586 -2.61863 -0.46865 -0.57506 1.56363 -2.56957 0.00002 -0.00004 -0.00003 0.00005 0.00001 -0.00004 0.00000 -0.00001 0.00007 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00018 -0.00009 -0.00016 0.00003 0.00009 -0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00002 -0.00014 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00006 -0.00008 0.00011 0.00009 -0.00003 -0.00025 -0.00004 0.00018 -0.00012 -0.00004 0.00009 0.00004 0.00005 -0.00002 -0.00008 0.00012 -0.00009 0.00000 -0.00005 0.00011 -0.00006 0.00004 -0.00004 -0.00004 0.00021 -0.00010 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00026 -0.00003 0.00003 0.00003 0.00019 0.00003 -0.00011 0.00014 -0.00003 0.00004 -0.00002 -0.00002 0.00056 0.00065 0.00054 -0.00027 -0.00022 -0.00035 -0.00039 -0.00045 -0.00024 0.00037 0.00053 0.00048 0.00344 0.00337 0.00335 0.00024 0.00028 0.00042 0.00020 0.00024 0.00037 0.00020 0.00024 0.00038 -0.00134 -0.00140 -0.00153 -0.00124 -0.00131 -0.00143 -0.00128 -0.00134 -0.00147 -0.00011 -0.00011 -0.00014 -0.00025 -0.00025 -0.00028 -0.00018 -0.00018 -0.00021 -0.00031 -0.00030 -0.00030 -0.00026 -0.00024 -0.00024 -0.00032 -0.00031 -0.00031 -0.00121 -0.00141 -0.00119 -0.00131 -0.00151 -0.00130 -0.00142 -0.00162 -0.00140 -0.00003 -0.00001 0.00001 0.00004 0.00000 -0.00007 0.00000 -0.00005 0.00014 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00006 -0.00003 -0.00003 0.00005 -0.00003 -0.00004 -0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00005 0.00002 -0.00007 -0.00009 0.00002 0.00007 0.00004 -0.00004 0.00001 -0.00005 0.00002 0.00004 0.00002 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00010 0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 -0.00053 -0.00049 -0.00048 0.00033 0.00031 0.00030 -0.00006 -0.00008 -0.00002 0.00175 0.00174 0.00171 -0.00014 -0.00014 -0.00016 -0.00013 -0.00012 -0.00015 -0.00012 -0.00012 -0.00014 0.00057 0.00056 0.00052 0.00053 0.00052 0.00048 0.00057 0.00056 0.00052 -0.00050 -0.00050 -0.00050 -0.00052 -0.00051 -0.00051 -0.00054 -0.00053 -0.00054 0.00022 0.00021 0.00020 0.00025 0.00024 0.00024 0.00027 0.00026 0.00026 0.00019 0.00020 0.00017 0.00018 0.00019 0.00015 0.00025 0.00026 0.00023 0.00016 -0.00010 -0.00014 0.00007 0.00008 -0.00009 -0.00002 -0.00007 0.00021 0.00001 -0.00002 -0.00015 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00011 -0.00001 0.00017 0.00005 -0.00006 -0.00019 -0.00006 0.00014 -0.00015 0.00000 0.00011 0.00004 0.00004 -0.00004 -0.00007 0.00013 -0.00005 -0.00001 -0.00006 0.00006 -0.00004 -0.00003 -0.00013 -0.00003 0.00028 -0.00006 -0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00023 -0.00005 0.00002 0.00004 0.00022 -0.00001 -0.00014 0.00024 -0.00001 0.00002 -0.00006 -0.00005 0.00051 0.00064 0.00050 -0.00080 -0.00071 -0.00083 -0.00007 -0.00014 0.00006 0.00031 0.00045 0.00046 0.00520 0.00511 0.00506 0.00011 0.00015 0.00026 0.00007 0.00011 0.00022 0.00008 0.00012 0.00024 -0.00077 -0.00085 -0.00101 -0.00071 -0.00079 -0.00095 -0.00071 -0.00078 -0.00095 -0.00061 -0.00060 -0.00064 -0.00077 -0.00076 -0.00079 -0.00072 -0.00071 -0.00075 -0.00010 -0.00009 -0.00010 -0.00001 0.00000 -0.00001 -0.00006 -0.00005 -0.00006 -0.00101 -0.00121 -0.00103 -0.00113 -0.00132 -0.00114 -0.00116 -0.00136 -0.00118 3.31245 3.21385 3.22453 3.00401 2.79150 2.82901 1.87403 2.92284 2.90712 2.89355 2.88394 2.92982 2.08421 2.08174 2.08384 2.07949 2.07790 2.08013 2.07973 2.07951 2.08062 2.07888 2.08015 2.09026 2.07982 2.08299 2.08356 2.07596 1.84927 1.68002 1.97026 1.88293 1.96611 2.08381 2.00948 2.11800 2.03042 1.94041 1.87245 1.92905 1.88989 1.92224 1.90851 2.00722 1.86344 1.84293 1.93876 1.90031 1.90714 1.90284 1.88886 1.91324 1.94394 1.91047 1.90424 1.90843 1.90279 1.89783 1.91770 1.91966 1.91721 1.90610 1.90897 1.90249 1.91869 1.91806 1.90941 1.89868 1.92870 1.81073 1.95688 1.96070 1.90285 1.92875 1.92256 1.80886 1.93078 1.93326 1.93644 1.66066 -2.69131 -0.49904 1.04181 -0.74197 -3.07907 2.83939 -1.54097 0.73243 1.39229 -0.76314 -2.80048 1.00250 -1.13627 3.07434 1.00434 -3.11959 -1.09104 3.06769 -1.05624 0.97231 -1.13603 1.02322 3.05178 0.66770 2.78477 -1.42332 -1.38509 0.73197 2.80707 2.81199 -1.35413 0.72097 0.94687 3.04378 -1.14942 3.04271 -1.14357 0.94642 -1.14575 0.95115 3.04114 -1.07154 1.02892 3.11588 3.06070 -1.12202 0.96494 0.98595 3.08641 -1.10981 -2.63967 -0.50117 1.64899 1.52473 -2.61995 -0.46979 -0.57622 1.56228 -2.57075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.009604 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.191543e-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 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 2 3 4 5 11 12 26 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 1.7528 1.7007 1.7064 1.5896 1.4772 1.4971 0.9917 1.5467 1.5383 1.5312 1.5261 1.5505 1.1029 1.1016 1.1027 1.1004 1.0996 1.1008 1.1005 1.1004 1.101 1.1001 1.1008 1.1061 1.1006 1.1023 1.1026 1.0985 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 7 7 7 8 8 9 6 6 6 11 11 13 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 2 7 7 24 3 3 3 27 27 28 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 11 12 26 8 9 10 9 10 10 11 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 7 24 25 24 25 25 27 28 29 28 29 29 105.959 96.2646 112.8884 107.8741 112.6467 119.3969 115.1461 121.3561 116.3263 111.186 107.2831 110.5201 108.2804 110.1341 109.3519 115.0093 106.7595 105.5949 111.0835 108.8834 109.2674 109.0273 108.2255 109.6281 111.3813 109.4457 109.1084 109.3472 109.021 108.7378 109.8746 109.9859 109.8496 109.2089 109.3772 109.006 109.933 109.8971 109.4001 108.7991 110.5092 103.7458 112.1192 112.3275 109.0259 110.5171 110.1413 103.6404 110.6248 110.7712 110.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 13 13 13 14 14 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 12 12 12 26 26 26 7 24 25 27 28 29 11 13 14 11 13 14 11 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 24 25 2 24 25 2 24 95.1197 -154.2376 -28.6214 59.7374 -42.4713 -176.37 162.689 -88.2831 41.962 79.7547 -43.7501 -160.4824 57.1415 -65.3962 175.8569 57.5385 -178.748 -62.5267 175.7618 -60.5247 55.6966 -65.0942 58.6193 174.8406 38.3007 159.6039 -81.4924 -79.3191 41.9841 160.8879 161.1557 -77.5411 41.3627 54.287 174.4302 -65.8206 174.3787 -65.4781 54.2711 -65.6054 54.5378 174.2871 -61.3893 58.9579 178.5323 175.3658 -64.2871 55.2874 56.4939 176.8411 -63.5845 -151.1838 -28.6455 94.5391 87.4255 -150.0363 -26.8517 -32.9486 89.5897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.04226099999994 AuxInfo=1/0/N:8,9,10,12,7,11,6,4,5,3,2,1/E:(1,2,3)/CRV:7.4,9.1,12.4/rA:29P4OOOO1N4CCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617527 0.000000 1.618983 2.566766 0.000000 1.618539 2.531494 2.554684 0.000000 1.501926 2.626528 2.628512 2.618972 0.000000 5.087573 3.731802 5.427686 6.262033 5.519396 0.000000 3.925057 2.400360 4.464472 4.897322 4.584373 1.521946 0.000000 5.300158 4.184011 5.826802 6.620028 5.305815 1.521950 2.485370 0.000000 6.378385 4.884610 6.774054 7.375449 6.883648 1.521941 2.485174 2.485332 0.000000 5.349593 4.224197 5.228281 6.626635 5.879491 1.521913 2.485396 2.485285 2.485326 0.000000 2.611081 1.421431 3.131693 3.877428 3.199416 2.477385 1.515923 2.894033 3.822367 2.920866 0.000000 2.632086 3.032151 1.417425 3.027353 3.931296 5.635761 4.625196 6.365793 6.813884 5.288582 3.619628 0.000000 4.236730 2.694918 4.563880 4.984190 5.179297 2.139655 1.096541 3.431628 2.697992 2.705528 2.171517 4.382511 0.000000 4.217481 2.670450 5.080091 4.997099 4.745400 2.138039 1.096672 2.722242 2.677653 3.430209 2.169467 5.326532 1.773162 0.000000 5.298816 4.148798 6.108844 6.481033 5.205812 2.141782 2.619276 1.093988 2.798677 3.423999 3.102051 6.717547 3.639506 2.398356 0.000000 6.359761 5.260802 6.793524 7.706104 6.317476 2.130661 3.416008 1.095035 2.597822 2.794136 3.936689 7.296970 4.238491 3.643176 1.790991 0.000000 4.801623 3.970307 5.221495 6.262344 4.647046 2.160098 2.842941 1.092738 3.430728 2.623649 2.656102 5.920718 3.813151 3.255452 1.808304 1.773861 0.000000 6.542286 5.005835 6.807297 7.399892 7.262335 2.136012 2.696530 3.428216 1.094055 2.700709 4.100239 6.619535 2.444719 3.002493 3.766452 3.618935 4.258672 0.000000 7.215434 5.797990 7.520116 8.318819 7.616337 2.140363 3.430846 2.705900 1.094022 2.701814 4.610730 7.596572 3.693582 3.680306 3.183985 2.355997 3.633507 1.796576 0.000000 6.516866 4.985809 7.153215 7.400587 6.938193 2.136218 2.700767 2.696927 1.094035 3.428321 4.089352 7.276749 3.038348 2.427696 2.562896 2.879323 3.742564 1.798362 1.796556 0.000000 5.405254 4.237204 5.127480 6.514088 6.188844 2.140952 2.628600 3.425338 2.785880 1.094013 3.163090 4.894797 2.385366 3.635874 4.237620 3.799441 3.608117 2.550980 3.160974 3.759091 0.000000 4.830043 3.986824 4.576556 6.244711 5.229419 2.159413 2.827820 2.634910 3.432999 1.092558 2.663712 4.818533 3.210247 3.810886 3.607745 3.058116 2.301415 3.741580 3.641055 4.259956 1.806064 0.000000 6.397163 5.292200 6.244536 7.708889 6.827596 2.131017 3.418377 2.781814 2.609197 1.095005 3.952485 6.308908 3.642029 4.237013 3.794647 2.645172 3.020252 2.904436 2.361247 3.625317 1.791860 1.775904 0.000000 2.787403 2.019460 3.518843 4.198152 2.815791 2.755802 2.181558 2.551666 4.156999 3.330564 1.091989 4.330480 3.093699 2.537935 2.640793 3.602967 2.073181 4.676273 4.816586 4.309147 3.861334 2.908249 4.217768 0.000000 2.799286 2.030891 2.707426 4.160139 3.490092 2.769650 2.178778 3.315822 4.178214 2.598216 1.091809 3.078617 2.526013 3.090028 3.815060 4.224405 2.893450 4.342968 4.839803 4.684985 2.728464 2.087675 3.641421 1.775982 0.000000 2.261785 3.452171 2.990547 0.980869 2.878570 7.171253 5.840927 7.441619 8.323316 7.496788 4.744095 3.540608 5.957255 5.928192 7.289194 8.523447 7.008301 8.371021 9.249887 8.340150 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-0.08839 -0.96551 0.14364 -0.11566 0.15823 -0.05971 -0.02452 0.44615 -0.16446 -0.48044 -0.04373 -0.03435 0.08917 -0.12969 0.00690 0.02094 0.00736 0.02867 -0.10648 0.05329 -0.00018 -0.00614 0.03314 -0.05913 0.04169 -0.02712 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74217 1.22744 0.95226 1.02838 1.03740 0.09819 1.83099 1.83430 1.83046 0.16520 0.16381 0.16566 0.57550 0.61812 0.56766 0.31448 0.18647 0.23767 1.13215 0.85960 0.91625 0.95308 0.98344 1.33200 1.18465 0.22141 0.50669 0.43292 1.13220 0.85955 0.92373 0.93463 1.30585 0.98985 1.19473 0.52073 0.18706 0.43929 1.13214 0.85972 0.92180 0.93576 1.02831 1.30892 1.17858 0.29522 0.54643 0.47432 1.13260 0.85907 0.96288 0.98849 1.18751 1.04814 1.13921 0.47465 0.36406 0.41891 1.15943 0.83087 0.83169 0.75164 1.00024 1.00069 1.00054 0.18874 0.15450 0.17169 1.17433 0.81405 0.73876 0.63615 0.76225 0.99741 0.87501 0.00551 0.31092 0.07046 1.17427 0.81421 0.73961 0.71268 0.99200 0.79457 0.89807 0.20408 0.08484 0.15003 1.17430 0.81420 0.74198 0.70278 0.79920 0.99329 0.88521 0.08786 0.19804 0.13955 1.17427 0.81421 0.73949 0.71031 0.99405 0.79379 0.89673 0.20750 0.08419 0.14721 1.17425 0.81421 0.73930 0.63052 0.75994 1.00660 0.87738 0.00385 0.16704 0.10936 1.17427 0.81434 0.74980 0.66503 0.98186 0.76877 0.92041 0.17365 0.08579 0.16990 0.51110 0.19774 0.50962 0.18746 0.50872 0.20528 0.50903 0.22319 0.51036 0.21270 0.50914 0.21885 0.50874 0.22166 0.50875 0.21533 0.50961 0.21345 0.51075 0.21404 0.50877 0.22156 0.51894 0.19834 0.52241 0.22930 0.45683 0.10399 0.51373 0.22557 0.52106 0.27144 0.51241 0.22382 -11.9238 3.7511 0.9843 12.5387 -20.4151 -72.6272 -80.7806 7.2226 6.2032 -2.3522 37.5259 -14.6862 -22.8396 7.2226 6.2032 -2.3522 -87.7282 27.3678 0.3358 -23.8864 9.9232 28.5871 -44.9114 4.4921 6.6011 -8.0864 -2116.8949 -573.8034 -369.1575 -25.3561 99.1142 74.1012 -21.9688 -12.1651 -2.6630 -571.1519 -579.8689 -158.7896 -26.2776 17.7473 10.8685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.04226099999994 AuxInfo=1/0/N:8,9,10,12,7,11,6,4,5,3,2,1/E:(1,2,3)/CRV:7.4,9.1,12.4/rA:29P4OOOO1N4CCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752790 0.000000 1.700748 2.757552 0.000000 1.706426 2.576222 2.754261 0.000000 1.589616 2.786847 2.738869 2.846352 0.000000 4.420174 3.813070 5.533300 5.616934 3.727415 0.000000 3.354188 2.462127 4.648267 4.326259 3.127127 1.546738 0.000000 4.224147 4.141394 5.053743 5.674470 3.204478 1.538272 2.545275 0.000000 5.323581 4.876503 6.651378 6.261429 4.420896 1.531198 2.478753 2.487664 0.000000 5.501300 4.559421 6.394273 6.743001 5.039895 1.526125 2.525143 2.512272 2.494456 0.000000 2.730323 1.477157 3.600521 3.916435 3.080129 2.612300 1.550477 3.078237 3.907654 3.133350 0.000000 2.789923 3.327841 1.497093 3.198455 4.133972 6.657995 5.609085 6.353187 7.832042 7.355054 4.368950 0.000000 4.130497 2.959269 5.477277 4.799064 4.089764 2.143053 1.102926 3.472903 2.667274 2.710147 2.202439 6.269244 0.000000 2.877630 2.504879 4.397609 3.681521 2.429579 2.126520 1.101613 2.744667 2.606677 3.441472 2.173272 5.469281 1.797732 0.000000 3.474903 3.792786 4.393626 4.879474 2.224559 2.165246 2.615846 1.102713 2.879929 3.440716 3.096857 5.787252 3.650353 2.385048 0.000000 5.227131 5.229337 6.032910 6.641343 4.044178 2.153140 3.458135 1.100411 2.555308 2.880388 4.150917 7.376475 4.256131 3.602056 1.819795 0.000000 4.279342 4.107580 4.766792 5.877264 3.512646 2.170653 2.965614 1.099585 3.425545 2.611019 2.957698 5.979779 3.906788 3.373610 1.797887 1.792258 0.000000 5.732607 5.043482 7.156272 6.460822 5.052097 2.161711 2.648970 3.447934 1.100755 2.772050 4.145056 8.212144 2.363936 2.869725 3.816375 3.618236 4.284369 0.000000 6.228998 5.833617 7.446022 7.270550 5.206649 2.157354 3.441256 2.753675 1.100540 2.675137 4.745772 8.675603 3.645161 3.643752 3.351086 2.378172 3.632975 1.801812 0.000000 4.981351 4.864073 6.395629 5.802416 3.902165 2.153618 2.738941 2.654317 1.100431 3.443764 4.163488 7.651536 3.089496 2.398177 2.622687 2.725782 3.721643 1.802951 1.801271 0.000000 5.998003 4.845684 7.016219 7.040295 5.678302 2.155682 2.764892 3.465036 2.692484 1.101014 3.515651 7.867014 2.487244 3.717896 4.283285 3.818793 3.669342 2.511492 2.950983 3.724484 0.000000 5.273748 4.232902 5.919037 6.609608 5.034685 2.157153 2.746991 2.778799 3.451220 1.100090 2.757770 6.760295 3.049285 3.752452 3.658887 3.344613 2.440200 3.750344 3.705236 4.282380 1.802301 0.000000 6.320782 5.544622 7.142471 7.641431 5.665056 2.152888 3.476383 2.699086 2.748483 1.100767 4.115247 8.183927 3.719331 4.260053 3.760785 2.642353 2.793151 3.182077 2.467120 3.713857 1.802459 1.796204 0.000000 2.832931 2.133165 3.304028 4.337984 2.951200 2.713435 2.217880 2.635967 4.162966 3.167732 1.106117 4.225796 3.086000 2.742227 2.705787 3.702003 2.192438 4.639388 4.831525 4.405882 3.843445 2.615899 3.961220 0.000000 3.609111 2.041048 4.274631 4.607852 4.161348 3.178779 2.216262 3.867717 4.472413 3.212350 1.100586 4.746130 2.412654 3.051813 4.084707 4.878174 3.612710 4.523027 5.256632 4.917435 3.374503 2.644907 4.248996 1.796803 0.000000 2.323004 3.499520 3.231618 0.991704 3.072751 6.187628 5.002445 6.126731 6.686333 7.426972 4.752878 3.739969 5.509691 4.207968 5.218161 7.012248 6.412626 6.933943 7.668660 6.083539 7.758790 7.368124 8.266238 5.096315 5.523633 0.000000 3.035169 3.702016 2.147801 2.824464 4.453906 7.233261 6.057917 7.018355 8.277201 8.040503 4.964871 1.102275 6.633820 5.776729 6.354737 8.042653 6.777952 8.587552 9.187847 8.001646 8.474940 7.534101 8.914784 4.999514 5.363625 3.223664 0.000000 3.091308 3.001880 2.143283 3.546007 4.520442 6.446683 5.339624 6.332138 7.697692 6.956634 3.960008 1.102558 5.878287 5.392439 5.926893 7.397347 5.893580 7.981490 8.550135 7.660097 7.379339 6.280687 7.841052 3.923677 4.096277 4.287506 1.812961 0.000000 3.649322 4.290060 2.055183 4.181615 4.786729 7.351994 6.446313 6.872626 8.582650 7.990558 5.159751 1.098544 7.176336 6.337888 6.325943 7.841655 6.384519 9.045882 9.354486 8.408202 8.588995 7.325432 8.740951 4.824490 5.521608 4.597474 1.811262 1.813468 0.000000 1.6045628 0.3858583 0.3733965 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 29705 LenC2= 5639 LenP2D= 18302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.07D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -934.146385493185 -933.995614658882 0.150770834303 -934.386375974913 -0.390761316031 -934.546854378569 -0.160478403656 -934.602784295987 -0.055929917418 -934.605976322063 -0.003192026076 -934.606549968613 -0.000573646550 -934.606648983518 -0.000099014905 -934.606653142234 -0.000004158716 -934.606672592956 -0.000019450722 -934.606672109809 0.000000483147 -934.606672835331 -0.000000725522 -934.606672885933 -0.000000050602 -934.606672897608 -0.000000011675 -934.606672898357 -0.000000000748 -934.606672898390 -0.000000000033 -934.606672898389 0.000000000000 -934.606672898 17 9.320463126244e+02 -4.079093724766e+03 1.264695203943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69120325e+00 1.47581577e+00 3.87250933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033505299 -0.010962924 -0.002935168 -0.038193330 0.011026345 0.059622652 0.001057733 0.021469835 -0.043337681 0.020443784 0.007345637 0.045068545 -0.000895427 -0.061321689 -0.054187576 0.000908027 0.000408702 -0.003502654 0.004066547 -0.000969493 0.005399935 -0.009086485 0.000116598 -0.002342685 0.003494727 -0.000179222 -0.000683059 -0.008330693 0.000697585 -0.001502567 0.003274267 -0.003319298 -0.010400131 0.003924960 0.030239382 0.010044527 0.000519674 0.004106025 0.001617908 0.000666393 -0.004247744 0.001238821 0.001210391 -0.004145971 0.000644045 -0.003975916 -0.001332257 -0.001684435 0.002791146 -0.001723877 -0.001169203 -0.001123212 0.002948862 0.003515576 -0.003971785 0.000384113 -0.001079484 -0.001540321 -0.002748208 0.003356695 0.001312829 0.004002740 0.000971469 0.002839312 0.000870900 -0.001728981 -0.003428137 0.002027846 -0.001994677 -0.005574227 -0.006635775 -0.007315286 -0.004193808 0.008279230 -0.007893703 0.002744100 -0.004128839 0.000950576 0.003647257 0.002590432 0.007321635 -0.007417150 0.003762547 0.007107201 0.001324048 0.001438517 -0.005102297 0.061321689 0.015180446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.655267794414 -934.655280079630 -0.000012285217 -934.655279974028 0.000000105602 -934.655280107475 -0.000000133446 -934.655280111704 -0.000000004230 -934.655280112965 -0.000000001261 -934.655280113190 -0.000000000225 -934.655280113209 -0.000000000019 -934.655280113216 -0.000000000008 -934.655280113 9 9.307806965340e+02 -4.064170875510e+03 1.258495177329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.653009 -18.931159 -18.925933 -18.920890 -18.881514 -14.290585 -10.115644 -10.109554 -10.106201 -10.103134 -10.090580 -10.059788 -6.621719 -4.838525 -4.837788 -4.837366 -1.119470 -1.088882 -1.071739 -1.060238 -1.014234 -0.861744 -0.840575 -0.831849 -0.778512 -0.756730 -0.716781 -0.686240 -0.637976 -0.630797 -0.618988 -0.604908 -0.592989 -0.573111 -0.553701 -0.543216 -0.531792 -0.522845 -0.518213 -0.516600 -0.512343 -0.511016 -0.506541 -0.499010 -0.495136 -0.470846 -0.445163 -0.434526 -0.402896 -0.395559 -0.382392 -0.377114 -0.370011 -0.193997 -0.150613 -0.118909 -0.108269 -0.090780 -0.087867 -0.083593 -0.077994 -0.067058 -0.060345 -0.051843 -0.041742 -0.029433 -0.024801 -0.021604 -0.010525 -0.007169 -0.002105 0.014320 0.018823 0.031725 0.036392 0.046408 0.065718 0.070706 0.073368 0.081238 0.084106 0.105654 0.126091 0.133124 0.139465 0.142699 0.151654 0.154455 0.156145 0.162868 0.183050 0.190671 0.196349 0.203434 0.215570 0.255616 0.265746 0.272342 0.298980 0.301926 0.335179 0.379763 0.383987 0.454902 0.475654 0.503601 0.524479 0.531707 0.537556 0.554305 0.615075 0.632575 0.643785 0.662314 0.696807 0.706705 0.727898 0.751529 0.759068 0.766083 0.783264 0.796839 0.809835 0.841122 0.844606 0.888817 0.896267 0.907102 0.927595 0.959185 0.961645 0.982091 0.989536 0.994707 1.003302 1.029367 1.073506 1.092094 1.146984 1.151670 1.177206 1.307975 1.356247 1.434255 1.449410 1.629220 4.476867 4.512333 4.586746 6.054407 22.296891 22.374824 22.392658 22.407135 22.424341 22.454735 31.279719 41.272188 41.314712 41.349291 41.422808 166.401415 106.133578 29.117587 29.117356 29.117456 29.118814 22.050442 15.959127 15.956638 15.956059 15.955983 15.955693 15.958880 15.609975 14.676094 14.677707 14.674818 2.474798 1.829273 2.634618 2.725532 2.850669 1.579584 1.426450 1.421211 1.780557 1.714112 1.638746 1.953508 1.224313 1.196407 1.350109 1.824018 1.623155 1.438597 1.068089 1.527056 1.593373 1.336084 1.180159 1.312744 1.248907 1.230918 1.262880 1.794760 1.366042 2.058040 1.986495 2.291717 2.289557 2.216156 2.301409 2.282242 2.321858 3.271370 1.956190 2.395091 2.319724 2.009709 2.018042 1.845057 1.663012 1.590334 1.877593 1.361670 1.883081 1.468273 1.519988 1.039524 1.306628 1.597110 1.402952 1.360347 1.406883 1.392710 1.460532 1.407944 1.800581 1.299149 1.199213 1.617307 1.656906 1.351138 1.512257 1.589910 1.568048 1.365472 1.577569 1.434656 1.517995 1.634161 1.474735 2.050305 1.928722 1.298517 1.580833 1.489887 1.765251 2.262722 1.798090 2.062255 2.236653 2.355790 2.580623 2.631633 2.328751 2.329169 2.492827 2.323157 2.559060 2.471070 2.579825 2.676053 2.822385 2.770063 2.820895 2.858071 3.017381 2.957423 3.068684 2.832062 2.923813 2.939455 2.948025 2.936182 2.823628 2.800806 2.773557 2.760442 2.884994 2.615354 2.595408 2.629826 2.812847 2.680523 2.688873 2.622231 2.710009 2.686088 2.750006 2.866775 3.127214 4.590753 4.549138 4.818769 4.639993 5.340554 11.474832 11.480928 11.507445 25.406806 57.392543 57.395618 57.391204 57.397887 57.397577 57.385024 80.069774 105.856309 105.850380 105.849414 105.842814 431.384985 9.307806965340D+02 PT4011.600S 2017-09-11T19:32:34.000+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 29 P O O O O N C C C C C C H H H H H H H H H H H H H H H H H 1.423876 -0.522182 -0.487634 -0.681202 -0.575505 -0.090029 -0.384860 -0.564363 -0.536402 -0.561745 -0.282456 -0.503807 0.291160 0.302918 0.285996 0.267778 0.276940 0.272011 0.269601 0.275924 0.276941 0.275212 0.269668 0.282724 0.248292 0.439176 0.260700 0.207496 0.263773 1.00000 -14.29058 -10.11564 -10.10955 -10.10620 -10.10313 -10.09058 -10.05979 -6.62172 -4.83852 -4.83779 -4.83737 -1.11947 -1.08888 -1.07174 -1.06024 -1.01423 -0.86174 -0.84058 -0.83185 -0.77851 -0.75673 -0.71678 -0.68624 -0.63798 -0.63080 -0.61899 -0.60491 -0.59299 -0.57311 -0.55370 -0.54322 -0.53179 -0.52284 -0.51821 -0.51660 -0.51234 -0.51102 -0.50654 -0.49901 -0.49514 -0.47085 -0.44516 -0.43453 -0.40290 -0.39556 -0.38239 -0.37711 -0.37001 -0.19400 -0.15061 -0.11891 -0.10827 -0.09078 -0.08787 -0.08359 -0.07799 -0.06706 -0.06034 -0.05184 -0.04174 -0.02943 -0.02480 -0.02160 -0.01052 -0.00717 -0.00211 0.01432 0.01882 0.03172 0.03639 0.04641 0.06572 0.07071 0.07337 0.08124 0.08411 0.10565 0.12609 0.13312 0.13946 0.14270 0.15165 0.15446 0.15614 0.16287 0.18305 0.19067 0.19635 0.20343 0.21557 0.25562 0.26575 0.27234 0.29898 0.30193 0.33518 0.37976 0.38399 0.45490 0.47565 0.50360 0.52448 0.53171 0.53756 0.55430 0.61508 0.63257 0.64379 0.66231 0.69681 0.70671 0.72790 0.75153 0.75907 0.76608 0.78326 0.79684 0.80984 0.84112 0.84461 0.88882 0.89627 0.90710 0.92760 0.95918 0.96165 0.98209 0.98954 0.99471 1.00330 1.02937 1.07351 1.09209 1.14698 1.15167 1.17721 1.30798 1.35625 1.43426 1.44941 1.62922 4.47687 4.51233 4.58675 6.05441 22.29689 22.37482 22.39266 22.40714 22.42434 22.45473 31.27972 41.27219 41.31471 41.34929 41.42281 166.40141 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.65301 -18.93116 -18.92593 -18.92089 -18.88151 -14.29058 -10.11564 -10.10955 -10.10620 -10.10313 -10.09058 -10.05979 -6.62172 -4.83852 -4.83779 -4.83737 -1.11947 -1.08888 -1.07174 -1.06024 -1.01423 -0.86174 -0.84058 -0.83185 -0.77851 -0.75673 -0.71678 -0.68624 -0.63798 -0.63080 -0.61899 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74227 1.22729 0.95416 1.02695 1.05620 0.21103 1.83027 1.82988 1.82804 0.16494 0.16520 0.16605 0.56667 0.55998 0.53513 0.25632 0.20092 0.27829 1.13249 0.85928 0.94697 0.95176 1.04014 1.11111 1.23127 0.32520 0.42372 0.45348 1.13246 0.85933 0.94393 0.95102 1.09193 1.15931 1.14125 0.34840 0.41651 0.44208 1.13236 0.85949 0.94030 0.95425 1.23018 1.14077 1.06759 0.48945 0.44343 0.39069 1.13270 0.85908 0.96180 1.01300 1.10100 1.02415 1.19650 0.45299 0.39033 0.50846 1.15948 0.83085 0.83190 0.76674 0.99440 0.99256 0.99366 0.18210 0.18061 0.17578 1.17440 0.81405 0.74110 0.63562 0.83430 0.91502 0.86011 0.09144 0.17348 0.09721 1.17429 0.81420 0.73718 0.73564 0.95136 0.83807 0.88235 0.18847 0.12227 0.14729 1.17431 0.81420 0.73957 0.70916 0.88203 0.92140 0.86341 0.14314 0.17178 0.13315 1.17430 0.81424 0.73828 0.71021 0.90141 0.86849 0.90253 0.15685 0.13381 0.15873 1.17438 0.81421 0.74138 0.64662 0.73240 0.98316 0.87483 0.03842 0.20594 0.11439 1.17440 0.81432 0.75492 0.68561 0.81824 0.80027 0.99722 0.11978 0.10690 0.19839 0.51116 0.20827 0.50501 0.18751 0.49573 0.15976 0.50810 0.22761 0.50947 0.23670 0.50750 0.22527 0.50683 0.22739 0.50587 0.20927 0.50720 0.22373 0.50944 0.21684 0.50645 0.22115 0.51287 0.25028 0.51121 0.20891 0.46032 0.11786 0.50923 0.23670 0.51013 0.23982 0.50793 0.22604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O N C C C C C C H H H H H H H H H H H H H H H H H 1.400414 -0.475414 -0.486234 -0.648504 -0.639995 -0.108087 -0.336737 -0.591132 -0.552140 -0.558840 -0.325727 -0.470063 0.280569 0.307481 0.344510 0.264296 0.253834 0.267225 0.265774 0.284861 0.269077 0.273717 0.272409 0.236849 0.279880 0.421823 0.254068 0.250053 0.266031 1.00000 -3.30354923e+00 5.91479505e-01 -1.66054649e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3968 1.5034 -0.4221 8.5407 -16.2651 -75.7175 -70.7581 3.3584 5.7151 -7.4475 37.9818 -21.4706 -16.5112 3.3584 5.7151 -7.4475 -30.0192 -33.4520 -35.7252 -6.3182 -4.8730 -5.9114 7.4427 -27.4071 -21.7415 -18.3993 -2091.8992 -507.9215 -460.0247 -30.5981 -73.2980 -114.0201 3.5155 -70.8537 -24.4217 -495.7716 -464.1154 -163.9080 -55.0363 -39.0076 -71.5673 0 -934.6552801 2.795E-9 2.561E-5 28.2385553,-15.9628602,-12.2756951,2.4968769,4.2490084,-5.5370423 C01 [X(C6H17N1O4P1)] -3.1415587 0.2631518 -0.5265632 @ 0.000082164 0.000056448 -0.000027097 0.000002650 0.000018355 0.000015052 0.000033711 -0.000018618 0.000049201 -0.000026463 0.000007526 -0.000022071 -0.000028831 -0.000040930 0.000006611 -0.000012603 0.000078789 0.000038164 0.000025479 -0.000004588 -0.000018387 0.000075647 -0.000071905 -0.000051932 -0.000009616 -0.000000687 0.000019251 -0.000000143 -0.000024965 0.000006132 -0.000069465 -0.000011753 0.000024337 -0.000062766 -0.000011283 -0.000020223 0.000004809 0.000003934 -0.000009942 0.000001093 0.000016145 0.000002227 -0.000013144 -0.000002727 0.000028888 -0.000008155 0.000000200 0.000013260 -0.000024191 0.000002300 0.000006577 0.000002135 0.000013987 -0.000001912 -0.000003748 -0.000002425 0.000008330 0.000001054 0.000004428 0.000002130 -0.000005088 0.000001231 -0.000011940 0.000003991 -0.000003319 -0.000008302 -0.000001215 -0.000012170 0.000002745 0.000006659 -0.000003296 -0.000013102 0.000017148 -0.000001209 -0.000023414 -0.000004589 0.000012954 0.000005394 0.000008149 -0.000001383 -0.000006527 0.000002618 -0.000002311 -0.000007455 0.000002711 -0.000002730 -0.000005994 181.04226099999994 AuxInfo=1/0/N:8,9,10,12,7,11,6,4,5,3,2,1/E:(1,2,3)/CRV:7.4,9.1,12.4/rA:29P4OOOO1N4CCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000164956 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H17NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.04226099999994 1 1 AuxInfo=1/0/N:8,9,10,12,7,11,6,4,5,3,2,1/E:(1,2,3)/CRV:7.4,9.1,12.4/rA:29P4OOOO1N4CCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32600.inp" -scrdir="/scratch/" chk=000164956-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 000164956 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 31 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000447 0.000095 0.057088 0.022958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.2397125756 162 368 162 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.04226099999994 AuxInfo=1/0/N:8,9,10,12,7,11,6,4,5,3,2,1/E:(1,2,3)/CRV:7.4,9.1,12.4/rA:29P4OOOO1N4CCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.752790 0.000000 1.700749 2.757552 0.000000 1.706426 2.576222 2.754261 0.000000 1.589615 2.786847 2.738869 2.846352 0.000000 4.420174 3.813070 5.533300 5.616934 3.727414 0.000000 3.354188 2.462127 4.648267 4.326259 3.127127 1.546739 0.000000 4.224147 4.141394 5.053743 5.674469 3.204477 1.538271 2.545275 0.000000 5.323581 4.876503 6.651378 6.261429 4.420895 1.531197 2.478753 2.487664 0.000000 5.501300 4.559421 6.394273 6.743001 5.039895 1.526125 2.525144 2.512272 2.494456 0.000000 2.730323 1.477157 3.600521 3.916435 3.080129 2.612300 1.550477 3.078236 3.907654 3.133350 0.000000 2.789924 3.327842 1.497094 3.198456 4.133972 6.657996 5.609086 6.353187 7.832043 7.355054 4.368950 0.000000 4.130497 2.959269 5.477277 4.799065 4.089763 2.143052 1.102926 3.472902 2.667273 2.710146 2.202439 6.269245 0.000000 2.877630 2.504879 4.397608 3.681520 2.429579 2.126520 1.101613 2.744666 2.606677 3.441473 2.173272 5.469282 1.797733 0.000000 3.474902 3.792786 4.393626 4.879474 2.224559 2.165247 2.615847 1.102713 2.879930 3.440716 3.096857 5.787252 3.650353 2.385048 0.000000 5.227131 5.229337 6.032910 6.641343 4.044178 2.153140 3.458136 1.100411 2.555308 2.880388 4.150917 7.376476 4.256131 3.602056 1.819795 0.000000 4.279342 4.107580 4.766792 5.877264 3.512645 2.170653 2.965615 1.099585 3.425545 2.611019 2.957698 5.979780 3.906787 3.373610 1.797887 1.792258 0.000000 5.732607 5.043483 7.156272 6.460823 5.052098 2.161712 2.648971 3.447934 1.100756 2.772050 4.145056 8.212145 2.363935 2.869726 3.816376 3.618237 4.284370 0.000000 6.228998 5.833616 7.446022 7.270550 5.206649 2.157354 3.441257 2.753675 1.100540 2.675138 4.745772 8.675604 3.645161 3.643753 3.351086 2.378172 3.632976 1.801813 0.000000 4.981350 4.864073 6.395629 5.802415 3.902165 2.153618 2.738941 2.654317 1.100431 3.443764 4.163487 7.651536 3.089495 2.398176 2.622687 2.725783 3.721644 1.802951 1.801271 0.000000 5.998004 4.845684 7.016220 7.040296 5.678302 2.155682 2.764893 3.465036 2.692484 1.101014 3.515651 7.867015 2.487244 3.717897 4.283286 3.818793 3.669342 2.511492 2.950984 3.724484 0.000000 5.273748 4.232902 5.919037 6.609608 5.034685 2.157153 2.746992 2.778799 3.451220 1.100091 2.757770 6.760295 3.049285 3.752452 3.658888 3.344614 2.440200 3.750344 3.705236 4.282381 1.802301 0.000000 6.320783 5.544622 7.142471 7.641431 5.665056 2.152888 3.476383 2.699086 2.748483 1.100767 4.115247 8.183927 3.719331 4.260054 3.760786 2.642353 2.793151 3.182077 2.467121 3.713857 1.802458 1.796204 0.000000 2.832931 2.133164 3.304028 4.337983 2.951200 2.713435 2.217880 2.635967 4.162966 3.167732 1.106117 4.225797 3.085999 2.742228 2.705788 3.702003 2.192438 4.639389 4.831525 4.405881 3.843445 2.615899 3.961221 0.000000 3.609111 2.041048 4.274631 4.607852 4.161347 3.178779 2.216262 3.867716 4.472413 3.212350 1.100586 4.746131 2.412653 3.051813 4.084707 4.878174 3.612709 4.523027 5.256632 4.917434 3.374503 2.644907 4.248995 1.796803 0.000000 2.323004 3.499520 3.231618 0.991704 3.072752 6.187628 5.002445 6.126731 6.686333 7.426972 4.752878 3.739969 5.509692 4.207968 5.218161 7.012248 6.412626 6.933944 7.668660 6.083539 7.758790 7.368124 8.266238 5.096315 5.523633 0.000000 3.035169 3.702016 2.147802 2.824464 4.453906 7.233261 6.057917 7.018355 8.277201 8.040503 4.964871 1.102275 6.633820 5.776729 6.354736 8.042653 6.777952 8.587552 9.187847 8.001645 8.474940 7.534101 8.914784 4.999514 5.363624 3.223664 0.000000 3.091309 3.001880 2.143284 3.546007 4.520442 6.446683 5.339624 6.332138 7.697692 6.956634 3.960008 1.102558 5.878287 5.392439 5.926893 7.397347 5.893580 7.981490 8.550135 7.660097 7.379339 6.280687 7.841052 3.923677 4.096276 4.287507 1.812962 0.000000 3.649322 4.290059 2.055183 4.181615 4.786729 7.351994 6.446313 6.872626 8.582650 7.990558 5.159750 1.098544 7.176336 6.337888 6.325942 7.841655 6.384518 9.045882 9.354486 8.408202 8.588995 7.325432 8.740951 4.824490 5.521608 4.597474 1.811262 1.813469 0.000000 C6H17NO4P(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.04226099999994 AuxInfo=1/0/N:8,9,10,12,7,11,6,4,5,3,2,1/E:(1,2,3)/CRV:7.4,9.1,12.4/rA:29P4OOOO1N4CCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s6;s2s7;s3;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6045628 0.3858583 0.3733965 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= 6105 NPrTT= 29705 LenC2= 5639 LenP2D= 18302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.07D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -934.198393350981 -934.021935536674 0.176457814307 -934.357192442130 -0.335256905456 -933.265477031373 1.091715410756 -934.593538405619 -1.328061374245 -934.652972758343 -0.059434352724 -934.654736494672 -0.001763736329 -934.655220201471 -0.000483706799 -934.655298021825 -0.000077820354 -934.655302398540 -0.000004376715 -934.655337371950 -0.000034973410 -934.655337272519 0.000000099431 -934.655337834452 -0.000000561934 -934.655337931439 -0.000000096986 -934.655337991235 -0.000000059797 -934.655337993134 -0.000000001899 -934.655337993203 -0.000000000069 -934.655337993201 0.000000000003 -934.655337993204 -0.000000000003 -934.655337993 19 9.307805539358e+02 -4.064170847508e+03 1.258495243003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340032. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.42D-15 1.11D-09 XBig12= 1.19D+02 2.71D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.42D-15 1.11D-09 XBig12= 3.61D+01 1.26D+00. 87 vectors produced by pass 2 Test12= 6.42D-15 1.11D-09 XBig12= 8.78D-02 4.91D-02. 87 vectors produced by pass 3 Test12= 6.42D-15 1.11D-09 XBig12= 1.60D-05 5.35D-04. 41 vectors produced by pass 4 Test12= 6.42D-15 1.11D-09 XBig12= 5.35D-10 2.23D-06. 5 vectors produced by pass 5 Test12= 6.42D-15 1.11D-09 XBig12= 4.17D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 394 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.821 -2.493 96.501 1.347 0.147 90.865 184.347 -9.468 163.296 11.511 -6.788 171.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187.200S 2017-09-11T19:37:48.000+02:00 -76.65301 -18.93118 -18.92593 -18.92087 -18.88152 -14.29059 -10.11564 -10.10956 -10.10621 -10.10313 -10.09057 -10.05979 -6.62172 -4.83852 -4.83779 -4.83737 -1.11947 -1.08888 -1.07174 -1.06023 -1.01423 -0.86174 -0.84058 -0.83184 -0.77851 -0.75673 -0.71678 -0.68624 -0.63797 -0.63080 -0.61899 -0.60492 -0.59299 -0.57311 -0.55370 -0.54322 -0.53179 -0.52284 -0.51821 -0.51660 -0.51234 -0.51101 -0.50654 -0.49901 -0.49513 -0.47085 -0.44516 -0.43453 -0.40290 -0.39556 -0.38239 -0.37711 -0.37001 -0.19401 -0.15062 -0.11893 -0.10827 -0.09078 -0.08786 -0.08359 -0.07799 -0.06706 -0.06037 -0.05185 -0.04175 -0.02944 -0.02480 -0.02161 -0.01053 -0.00717 -0.00212 0.01432 0.01882 0.03173 0.03640 0.04640 0.06572 0.07071 0.07337 0.08124 0.08411 0.10564 0.12609 0.13313 0.13946 0.14272 0.15165 0.15445 0.15615 0.16286 0.18305 0.19067 0.19636 0.20344 0.21557 0.25560 0.26570 0.27232 0.29897 0.30190 0.33521 0.37977 0.38399 0.45488 0.47561 0.50358 0.52448 0.53170 0.53754 0.55430 0.61509 0.63259 0.64379 0.66231 0.69682 0.70670 0.72791 0.75153 0.75905 0.76608 0.78325 0.79683 0.80984 0.84113 0.84462 0.88882 0.89626 0.90710 0.92758 0.95918 0.96165 0.98209 0.98952 0.99472 1.00330 1.02937 1.07350 1.09209 1.14699 1.15167 1.17721 1.30799 1.35625 1.43427 1.44943 1.62922 4.47693 4.51233 4.58675 6.05442 22.29689 22.37483 22.39266 22.40713 22.42435 22.45473 31.27971 41.27219 41.31471 41.34929 41.42280 166.40142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O N C C C C C C H H H H H H H H H H H H H H H H H 1.400109 -0.475278 -0.486094 -0.648513 -0.639917 -0.108164 -0.336745 -0.590859 -0.552097 -0.559083 -0.325817 -0.470065 0.280572 0.307484 0.344453 0.264247 0.253766 0.267209 0.265772 0.284837 0.269153 0.273794 0.272460 0.236903 0.279881 0.421832 0.254071 0.250063 0.266023 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O N C C C C C C 1.400109 -0.475278 -0.486094 -0.226681 -0.639917 -0.108164 0.251311 0.271608 0.265722 0.256324 0.190967 0.300092 1.00000 3.13605620e+00 5.72014846e-01 -2.31296277e-01 1.30821455e+02 -2.49337283e+00 9.65007709e+01 1.34719977e+00 1.47414275e-01 9.08653231e+01 -22.5487 -6.1996 -0.0019 -0.0018 -0.0011 10.2821 15.3280 49.2585 67.4042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8064 49.0769 67.3991 76.0137 90.1740 116.7728 161.6172 168.1203 206.3095 209.6643 217.6843 239.0995 255.1573 275.6535 283.2042 333.7070 336.1958 354.6418 362.1816 374.9921 427.3813 435.7555 457.1936 513.7003 578.1721 673.6573 717.5050 741.1765 815.4569 883.2374 917.6776 943.1071 945.4955 980.3750 999.8648 1036.7794 1047.1329 1052.4155 1064.2874 1109.2805 1114.1106 1123.1878 1134.8662 1201.1241 1218.0516 1252.8457 1267.2806 1319.6301 1350.5174 1398.3991 1425.7729 1425.9961 1433.2593 1442.3866 1455.3465 1456.5223 1461.8734 1464.7330 1466.8947 1472.8993 1475.2026 1484.8892 1487.9348 1503.5860 3008.7695 3009.4438 3014.4129 3023.3764 3025.8351 3039.0690 3100.9086 3121.3650 3122.2667 3129.2616 3140.1152 3142.0354 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