Gaussian 09 GINC-KIMIK2133 CBGUSER 000009733 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 121.0687032 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/E:(1,2)/CRV:6.3,9.1/rA:21FO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s2s3;s1s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1696.inp" -scrdir="/scratch/" chk=000009733.chk nprocshared=8 mem=31GB #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 000009733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 0 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 8 5 8 19 5 6 7 10 11 12 13 14 15 16 17 18 9 20 21 1.3599 1.228 1.4592 1.3769 1.016 1.5384 1.5311 1.5308 1.0975 1.0959 1.0957 1.0955 1.0956 1.0947 1.0951 1.095 1.095 1.5047 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 5 6 6 7 3 3 3 4 4 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 1 1 1 8 8 20 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 19 19 6 7 10 7 10 10 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 8 20 21 20 21 21 122.6888 117.7373 119.574 109.7134 112.5671 108.7717 109.631 107.9256 108.1081 112.4574 108.67 106.9012 109.9622 110.7753 107.9183 111.3329 110.6077 111.6482 107.8218 108.1922 107.0543 111.1988 110.9302 110.5096 108.1735 108.017 107.8881 126.4235 122.0114 111.565 111.2221 108.0025 108.0102 109.9659 109.9538 109.6357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 19 19 19 5 5 19 19 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 11 12 4 11 12 2 9 2 9 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 20 21 1 20 21 89.995 -31.9836 -148.2203 -89.9654 148.056 31.8194 0.0042 -179.8949 179.9638 0.0647 57.8051 179.0478 -61.7504 -179.8251 -58.5825 60.6193 -60.0407 61.202 -179.5962 58.2623 178.1227 -62.7762 -65.8367 54.0238 173.1248 176.6334 -63.5061 55.595 -61.0408 178.528 58.9119 61.3754 -59.0559 -178.6719 178.7912 58.3599 -61.2562 -0.3115 -119.9034 119.2821 179.5928 60.0008 -60.8137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2929 LenP2D= 10441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.52D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00247 0.00299 0.00336 0.00340 0.01077 0.02396 0.03696 0.03946 0.04416 0.04626 0.04872 0.05349 0.05434 0.05489 0.05543 0.05559 0.07089 0.08346 0.09651 0.13322 0.14995 0.15284 0.15603 0.15947 0.16012 0.16042 0.16055 0.16127 0.16602 0.16822 0.17242 0.20753 0.22373 0.23815 0.27037 0.27726 0.28970 0.29132 0.29810 0.33768 0.34038 0.34121 0.34170 0.34209 0.34230 0.34251 0.34287 0.34314 0.34399 0.34860 0.37964 0.38359 0.41730 0.45440 0.52171 0.84856 RFO step: Lambda=-3.50781558D-09. 1 2 0.00038542 0.00000009 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.77947 2.39932 2.78096 2.59210 1.93339 2.93405 2.92175 2.92161 2.09497 2.08686 2.09434 2.09377 2.08856 2.09007 2.09298 2.08839 2.08959 2.89458 2.08480 2.08473 2.13812 2.09911 2.04544 1.95143 1.90604 1.87170 1.94009 1.89680 1.89572 1.98571 1.86497 1.89801 1.91202 1.91010 1.89050 1.93405 1.93412 1.95231 1.87763 1.88933 1.87353 1.93524 1.93544 1.94463 1.87839 1.88496 1.88268 2.19114 2.08109 2.01094 1.94314 1.87692 1.87608 1.91937 1.91876 1.92889 1.74792 -0.36450 -2.40164 -1.35807 2.81269 0.77556 0.02191 -3.12616 3.12894 -0.01913 1.06550 -3.13177 -1.06144 -3.06320 -0.97729 1.09304 -1.01207 1.07385 -3.13901 1.06153 -3.13851 -1.04851 -1.07359 1.00954 3.09955 3.12418 -1.07586 1.01414 -1.08286 3.11460 1.01724 1.07834 -1.00739 -3.10475 -3.11880 1.07866 -1.01869 -3.13220 1.07249 -1.05515 0.01544 -2.06306 2.09249 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00002 -0.00076 -0.00074 -0.00073 -0.00060 -0.00058 -0.00057 0.00010 -0.00002 -0.00006 -0.00018 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00011 -0.00011 -0.00010 -0.00012 -0.00012 -0.00010 -0.00011 -0.00011 -0.00009 -0.00017 -0.00018 -0.00017 -0.00016 -0.00017 -0.00016 -0.00017 -0.00018 -0.00017 0.00012 0.00014 0.00016 0.00024 0.00025 0.00027 0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00007 -0.00003 0.00030 0.00026 0.00025 0.00046 0.00042 0.00041 -0.00012 -0.00020 -0.00027 -0.00035 -0.00019 -0.00017 -0.00015 -0.00019 -0.00017 -0.00015 -0.00016 -0.00013 -0.00012 -0.00021 -0.00022 -0.00020 -0.00024 -0.00025 -0.00023 -0.00022 -0.00023 -0.00021 -0.00017 -0.00018 -0.00018 -0.00017 -0.00018 -0.00018 -0.00022 -0.00023 -0.00023 -0.00010 -0.00008 -0.00007 -0.00003 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00011 -0.00005 -0.00046 -0.00049 -0.00048 -0.00014 -0.00016 -0.00016 -0.00001 -0.00022 -0.00033 -0.00053 -0.00023 -0.00021 -0.00019 -0.00023 -0.00021 -0.00019 -0.00019 -0.00018 -0.00016 -0.00033 -0.00033 -0.00030 -0.00036 -0.00037 -0.00033 -0.00033 -0.00033 -0.00030 -0.00034 -0.00036 -0.00035 -0.00033 -0.00035 -0.00034 -0.00039 -0.00041 -0.00040 0.00002 0.00006 0.00009 0.00021 0.00025 0.00028 2.77952 2.39931 2.78097 2.59212 1.93338 2.93400 2.92176 2.92162 2.09498 2.08687 2.09434 2.09377 2.08856 2.09006 2.09298 2.08838 2.08960 2.89457 2.08481 2.08474 2.13814 2.09909 2.04542 1.95143 1.90608 1.87172 1.94007 1.89677 1.89572 1.98571 1.86497 1.89799 1.91203 1.91011 1.89051 1.93406 1.93411 1.95228 1.87763 1.88932 1.87358 1.93523 1.93542 1.94464 1.87842 1.88496 1.88268 2.19116 2.08108 2.01093 1.94316 1.87691 1.87606 1.91932 1.91887 1.92884 1.74746 -0.36498 -2.40212 -1.35821 2.81253 0.77540 0.02190 -3.12638 3.12861 -0.01966 1.06527 -3.13198 -1.06164 -3.06343 -0.97750 1.09285 -1.01226 1.07367 -3.13917 1.06121 -3.13885 -1.04881 -1.07395 1.00918 3.09922 3.12386 -1.07620 1.01384 -1.08320 3.11424 1.01689 1.07800 -1.00774 -3.10509 -3.11919 1.07825 -1.01909 -3.13218 1.07255 -1.05506 0.01565 -2.06281 2.09276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001827 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.018012e-09 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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 8 5 8 19 5 6 7 10 11 12 13 14 15 16 17 18 9 20 21 1.4708 1.2697 1.4716 1.3717 1.0231 1.5526 1.5461 1.546 1.1086 1.1043 1.1083 1.108 1.1052 1.106 1.1076 1.1051 1.1058 1.5317 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 5 5 5 6 6 7 3 3 3 4 4 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 1 1 1 8 8 20 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 19 19 6 7 10 7 10 10 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 9 9 8 20 21 20 21 21 122.5055 120.2699 117.1949 111.8088 109.2078 107.2406 111.1588 108.6788 108.6169 113.773 106.8549 108.7481 109.5505 109.4409 108.3175 110.8128 110.817 111.8593 107.5805 108.2508 107.3456 110.8813 110.8928 111.4191 107.6237 108.0004 107.8698 125.5428 119.2375 115.2186 111.3337 107.5396 107.4913 109.9718 109.9366 110.5171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 19 19 19 5 5 19 19 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 4 11 12 4 11 12 2 9 2 9 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 20 21 1 20 100.1486 -20.8842 -137.6036 -77.8117 161.1554 44.436 1.2554 -179.1157 179.2749 -1.0962 61.0485 -179.4373 -60.8163 -175.5085 -55.9944 62.6267 -57.9873 61.5268 -179.8521 60.8213 -179.8236 -60.0751 -61.5124 57.8427 177.5911 179.0024 -61.6424 58.106 -62.0434 178.4531 58.2837 61.784 -57.7194 -177.8888 -178.6939 61.8027 -58.3668 -179.4616 61.4491 -60.4554 0.8844 -118.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/E:(1,2)/CRV:6.3,9.1/rA:21FO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s2s3;s1s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.657584 0.000000 3.571893 2.326292 0.000000 5.567958 3.588001 2.492115 0.000000 4.846621 2.904003 1.459165 1.538353 0.000000 5.943273 4.541363 2.940852 1.531146 2.509979 0.000000 6.973370 4.733776 3.850863 1.530848 2.552948 2.502570 0.000000 2.365346 1.227987 1.376897 3.339210 2.489008 3.956388 4.694207 0.000000 1.359878 2.393972 2.383918 4.579774 3.780362 4.822000 6.031790 1.504720 0.000000 5.158570 3.129826 2.737879 1.097524 2.158175 2.140888 2.143003 3.136303 4.377522 0.000000 4.923643 2.609767 2.086593 2.172225 1.095873 3.465180 2.791262 2.626915 4.067760 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6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13093 0.86140 1.02122 0.91561 1.21691 1.36677 1.35888 0.38346 0.46656 0.45715 1.13248 0.85922 0.97510 0.83927 1.29434 1.05892 1.04465 0.43041 0.23207 0.34491 1.15913 0.83120 0.82331 0.68708 0.98234 1.00508 1.13873 0.13346 0.19551 0.39997 1.17432 0.81419 0.72991 0.51027 0.87121 0.86321 0.89090 0.02575 0.01479 0.13065 1.17430 0.81423 0.73501 0.62171 0.79669 0.93209 0.91947 0.04560 0.20944 0.15221 1.17423 0.81431 0.72650 0.67969 0.92207 0.87736 0.92117 0.24304 0.13422 0.23002 1.17422 0.81431 0.72599 0.68569 0.88160 0.91735 0.92384 0.15125 0.21010 0.21936 1.17446 0.81422 0.79457 0.19557 0.88527 0.86708 0.77525 0.10811 0.07163 0.14156 1.17429 0.81411 0.75817 0.58618 0.78367 0.91362 0.92871 0.08207 0.12906 0.14015 0.51924 0.23626 0.51383 0.22947 0.51913 0.26822 0.51520 0.28165 0.51473 0.25741 0.51661 0.26565 0.51447 0.28146 0.51412 0.26534 0.51503 0.26034 0.50050 0.19851 0.51811 0.27131 0.51792 0.26941 -3.1390 -3.9000 2.4963 5.5942 -62.2013 -55.7909 -53.0412 -6.6949 4.3951 -0.0102 -5.1902 1.2202 3.9699 -6.6949 4.3951 -0.0102 -2.6055 1.8471 -1.1081 10.8637 -7.1635 10.7711 9.1746 -0.7794 3.8348 1.3822 -1885.4435 -317.0047 -164.8616 -1.0611 33.7666 -11.1753 -1.4565 -11.1059 -6.1137 -345.9283 -302.5262 -77.1373 -1.1956 -3.3850 2.7817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/E:(1,2)/CRV:6.3,9.1/rA:21FO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s2s3;s1s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655133 0.000000 2.654486 2.349117 0.000000 4.901931 3.777692 2.533470 0.000000 4.111277 2.908124 1.471622 1.552630 0.000000 4.853205 4.848047 3.066351 1.546121 2.566089 0.000000 6.378947 4.789828 3.861616 1.546047 2.525943 2.550763 0.000000 2.479683 1.269665 1.371680 3.459973 2.493328 4.189079 4.735099 0.000000 1.470833 2.420350 2.453194 4.724851 3.850300 5.110064 6.123762 1.531744 0.000000 4.880367 3.396525 2.746969 1.108611 2.158702 2.171957 2.171085 3.272158 4.492190 0.000000 4.658153 2.482005 2.080291 2.185801 1.104320 3.516235 2.724690 2.562444 4.067774 2.493854 0.000000 4.517227 3.808838 2.107690 2.187322 1.108275 2.814121 2.779615 3.288100 4.497923 3.080452 1.793625 0.000000 5.212268 5.472395 3.445771 2.198966 2.833412 1.107974 2.822458 4.735665 5.635785 3.101121 3.834260 2.628862 0.000000 5.730869 5.632728 4.074136 2.196944 3.528789 1.105219 2.792003 5.077349 5.967472 2.530165 4.359866 3.824573 1.785738 0.000000 3.999494 4.651145 2.769835 2.210690 2.842570 1.106016 3.524214 3.796774 4.428182 2.523352 3.851078 3.196356 1.794000 1.781476 0.000000 6.702029 5.416795 4.192033 2.199459 2.794365 2.825503 1.107559 5.240103 6.598864 3.100675 3.093022 2.589194 2.645377 3.165721 3.851598 0.000000 7.083170 5.583767 4.708827 2.197771 3.499921 2.792148 1.105127 5.542312 6.865456 2.531291 3.744745 3.798735 3.161088 2.577379 3.806606 1.785821 0.000000 6.735646 4.537207 4.132514 2.204902 2.770803 3.520648 1.105763 4.765765 6.252374 2.517208 2.505876 3.135600 3.845618 3.805238 4.384788 1.790621 1.787171 0.000000 2.138922 3.227716 1.023105 3.016377 2.174927 3.032346 4.406840 2.052068 2.536991 3.344689 2.998358 2.459698 3.259256 4.063498 2.482716 4.605866 5.181594 4.865858 0.000000 2.087700 2.756601 3.169599 5.567472 4.491216 6.054188 6.874108 2.172032 1.103228 5.391078 4.543369 5.027333 6.489631 6.964853 5.427577 7.285175 7.696641 6.897033 3.289482 0.000000 2.087049 2.749714 3.179617 5.091530 4.491468 5.444165 6.516493 2.171556 1.103192 4.635394 4.681299 5.281208 6.127777 6.154555 4.698635 7.129143 7.131637 6.636098 3.296270 1.813086 0.000000 2.7261658 0.7923397 0.6600516 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2939 LenP2D= 10422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.79D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -464.839357597561 -464.762430126279 0.076927471282 -464.988761382448 -0.226331256168 -464.945297400900 0.043463981547 -465.057158678432 -0.111861277531 -465.084003641009 -0.026844962578 -465.084217840767 -0.000214199758 -465.084256150685 -0.000038309917 -465.084257764054 -0.000001613369 -465.084402764097 -0.000145000043 -465.084402805928 -0.000000041832 -465.084402856495 -0.000000050566 -465.084402921870 -0.000000065376 -465.084402928774 -0.000000006904 -465.084402928852 -0.000000000077 -465.084402928863 -0.000000000011 -465.084402928866 -0.000000000003 -465.084402929 17 4.634776738448e+02 -2.028933276763e+03 6.307780652250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22516970. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23497348e+00 -1.53439669e+00 9.82113216e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.045865631 0.025072728 -0.026800832 -0.006439341 0.044130917 -0.017077665 -0.001527121 0.003609707 0.002930453 -0.004714649 -0.007479386 -0.000895371 -0.001595935 0.003619915 -0.001997928 0.000396934 -0.003031220 -0.004868193 0.004172523 0.005184932 0.002583420 -0.004128671 -0.029604418 0.013293368 -0.018744549 -0.026109112 0.018665441 0.005272357 0.003662087 -0.003702348 0.002350632 0.005736235 0.000155084 -0.007082858 -0.000949451 0.005533131 -0.003963106 -0.002724104 0.006647118 -0.004272351 -0.001881397 -0.004307381 0.005924065 -0.003877686 -0.001176716 -0.004420604 -0.002418033 0.006043503 -0.003457691 -0.001336152 -0.004699460 -0.000854710 0.007737997 0.000686074 0.001285460 -0.004244458 0.000868781 -0.004250391 -0.010455940 -0.002346943 0.000184373 -0.004643162 0.010466463 0.045865631 0.012062626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.107183604301 -465.107206198577 -0.000022594276 -465.107205432310 0.000000766267 -465.107206373207 -0.000000940896 -465.107206380189 -0.000000006982 -465.107206382813 -0.000000002624 -465.107206382869 -0.000000000056 -465.107206382887 -0.000000000018 -465.107206383 8 4.628473647672e+02 -2.019484228525e+03 6.264977578816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22516999. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 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 O O O O O O O O O O O O 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 -24.266724 -18.740045 -14.033294 -10.008820 -9.988584 -9.935167 -9.910287 -9.889322 -9.887792 -1.083365 -0.951870 -0.852284 -0.732223 -0.680708 -0.625877 -0.619253 -0.540362 -0.515251 -0.482890 -0.449865 -0.444724 -0.416634 -0.406859 -0.400018 -0.364666 -0.356983 -0.347616 -0.341949 -0.332552 -0.321435 -0.309603 -0.298943 -0.293486 -0.289762 -0.221836 -0.212002 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13100 0.86140 1.01996 0.93188 1.39621 1.09096 1.42074 0.51863 0.36949 0.51263 1.13253 0.85919 0.97384 0.85979 1.29297 1.02503 1.05569 0.45016 0.22220 0.39420 1.15917 0.83119 0.82702 0.69139 0.96437 0.99557 1.15223 0.10463 0.15437 0.46888 1.17436 0.81420 0.72860 0.52748 0.86613 0.86587 0.87116 0.03547 0.04178 0.10518 1.17433 0.81424 0.73307 0.63443 0.78370 0.94000 0.90777 0.03768 0.20529 0.13612 1.17426 0.81435 0.72486 0.69226 0.91558 0.87223 0.91426 0.23723 0.14290 0.21909 1.17426 0.81434 0.72462 0.69514 0.87757 0.90843 0.91652 0.15721 0.20680 0.21993 1.17453 0.81426 0.79528 0.23011 0.87890 0.86834 0.74598 0.09363 0.04990 0.17227 1.17453 0.81403 0.76660 0.62996 0.94275 0.60034 0.99835 0.14649 0.02998 0.20126 0.51502 0.25887 0.50902 0.23986 0.51298 0.27604 0.50960 0.28770 0.51053 0.26529 0.51163 0.27195 0.50963 0.28767 0.51039 0.27089 0.51066 0.26680 0.48713 0.17686 0.50900 0.24924 0.50914 0.25059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O N C C C C C C H H H H H H H H H H H H -0.252901 -0.265603 -0.348821 -0.030242 -0.366622 -0.707025 -0.694824 0.176809 -0.304285 0.226111 0.251124 0.210981 0.202698 0.224175 0.216418 0.202696 0.218726 0.222545 0.336009 0.241761 0.240270 0.00000 -5.71264477e-01 -6.82111962e-01 -1.71516923e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4520 -1.7338 -0.0436 2.2619 -50.0673 -63.4593 -53.4313 -0.3658 -0.9794 -1.3362 5.5853 -7.8067 2.2213 -0.3658 -0.9794 -1.3362 65.0049 30.1933 -26.7552 -3.9469 13.6321 -8.7257 16.6203 9.3515 -9.7099 0.5761 -1528.2297 -456.9727 -195.6256 73.5885 -77.8369 64.5562 -25.6220 -87.4761 -22.5917 -383.2463 -275.4675 -104.8248 -10.2424 -41.2262 19.6613 0 -465.1072064 8.684E-9 6.837E-6 4.1525676,-5.8040622,1.6514946,-0.2719672,-0.7281317,-0.9934679 C01 [X(C6H12F1N1O1)] -0.5712645 -0.682112 -0.0171517 @ 0.000000203 -0.000012308 0.000003773 0.000004894 -0.000007827 0.000010942 -0.000002753 -0.000004448 0.000017835 0.000011593 0.000003152 0.000012549 -0.000010538 -0.000000589 -0.000006343 0.000003526 -0.000003855 -0.000013845 -0.000007913 -0.000001518 -0.000007263 -0.000005391 0.000010390 -0.000006781 -0.000010306 0.000012240 0.000009691 0.000004141 0.000000707 -0.000005026 -0.000000546 -0.000002560 0.000002649 -0.000005980 -0.000003897 -0.000002189 0.000000763 -0.000001575 -0.000007306 0.000001320 0.000004681 -0.000005028 0.000004349 0.000005100 -0.000001537 -0.000000076 -0.000002460 -0.000007230 0.000005307 0.000003071 -0.000007833 -0.000000980 0.000001409 0.000000218 -0.000001358 -0.000000109 -0.000009068 -0.000001800 0.000003446 0.000011586 0.000011544 -0.000003049 0.000010205 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/E:(1,2)/CRV:6.3,9.1/rA:21FO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s2s3;s1s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000009733 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 121.0687032 0 1 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/E:(1,2)/CRV:6.3,9.1/rA:21FO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s2s3;s1s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8605.inp" -scrdir="/scratch/" chk=000009733-Freq.chk nprocshared=8 mem=31GB #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 000009733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 0 2 0 0 0 0 0 0 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 (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| 0.000222 0.000054 0.142354 0.036606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.397877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 465.0319030995 114 264 114 36 36 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 21 21 21 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 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/E:(1,2)/CRV:6.3,9.1/rA:21FO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s2s3;s1s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655133 0.000000 2.654486 2.349117 0.000000 4.901931 3.777693 2.533470 0.000000 4.111277 2.908124 1.471622 1.552630 0.000000 4.853205 4.848047 3.066350 1.546121 2.566089 0.000000 6.378948 4.789829 3.861616 1.546047 2.525944 2.550763 0.000000 2.479682 1.269665 1.371680 3.459974 2.493328 4.189079 4.735099 0.000000 1.470834 2.420349 2.453193 4.724851 3.850300 5.110064 6.123762 1.531743 0.000000 4.880367 3.396525 2.746969 1.108612 2.158702 2.171957 2.171085 3.272158 4.492190 0.000000 4.658153 2.482006 2.080291 2.185801 1.104321 3.516235 2.724691 2.562444 4.067773 2.493853 0.000000 4.517227 3.808839 2.107690 2.187321 1.108275 2.814121 2.779615 3.288100 4.497923 3.080452 1.793626 0.000000 5.212268 5.472395 3.445771 2.198966 2.833412 1.107974 2.822458 4.735665 5.635786 3.101121 3.834260 2.628862 0.000000 5.730868 5.632728 4.074136 2.196944 3.528789 1.105219 2.792003 5.077349 5.967472 2.530165 4.359866 3.824573 1.785737 0.000000 3.999494 4.651145 2.769835 2.210690 2.842570 1.106015 3.524214 3.796774 4.428182 2.523352 3.851078 3.196356 1.794000 1.781476 0.000000 6.702029 5.416795 4.192033 2.199458 2.794365 2.825504 1.107559 5.240103 6.598863 3.100675 3.093021 2.589194 2.645377 3.165721 3.851598 0.000000 7.083170 5.583767 4.708827 2.197771 3.499921 2.792148 1.105127 5.542312 6.865455 2.531291 3.744744 3.798735 3.161088 2.577379 3.806606 1.785821 0.000000 6.735645 4.537207 4.132513 2.204902 2.770802 3.520648 1.105764 4.765764 6.252373 2.517208 2.505875 3.135600 3.845618 3.805239 4.384788 1.790620 1.787171 0.000000 2.138922 3.227716 1.023104 3.016376 2.174926 3.032346 4.406840 2.052068 2.536991 3.344688 2.998357 2.459698 3.259256 4.063497 2.482715 4.605865 5.181593 4.865857 0.000000 2.087700 2.756600 3.169599 5.567472 4.491216 6.054187 6.874108 2.172032 1.103228 5.391077 4.543368 5.027333 6.489631 6.964853 5.427576 7.285175 7.696640 6.897032 3.289483 0.000000 2.087049 2.749714 3.179618 5.091531 4.491468 5.444165 6.516493 2.171556 1.103193 4.635394 4.681299 5.281209 6.127778 6.154555 4.698635 7.129143 7.131636 6.636097 3.296270 1.813087 0.000000 C6H12FNO 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 0 121.0687032 AuxInfo=1/0/N:6,7,9,5,4,8,1,3,2/E:(1,2)/CRV:6.3,9.1/rA:21FO1NCCCCC3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s2s3;s1s8;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.7261658 0.7923397 0.6600517 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= 3081 NPrTT= 15450 LenC2= 2939 LenP2D= 10422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.79D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -464.874139984005 -464.741849176196 0.132290807809 -464.993266958945 -0.251417782748 -464.960844674715 0.032422284230 -465.084146974542 -0.123302299827 -465.106343311483 -0.022196336941 -465.107102531605 -0.000759220122 -465.107194061356 -0.000091529751 -465.107200056094 -0.000005994738 -465.107197666957 0.000002389137 -465.107197333553 0.000000333404 -465.107197822409 -0.000000488856 -465.107197848383 -0.000000025974 -465.107197856013 -0.000000007630 -465.107197856167 -0.000000000154 -465.107197856172 -0.000000000006 -465.107197856178 -0.000000000005 -465.107197856 17 4.628474233060e+02 -2.019484294416e+03 6.264977701543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22517191. IVT= 59368 IEndB= 59368 NGot= 4160749568 MDV= 4139202911 LenX= 4139202911 LenY= 4139189474 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22513927. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 9.76D+01 5.09D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 5.51D+01 1.64D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 1.73D-01 8.28D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 7.56D-05 1.25D-03. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 3.66D-09 9.04D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 2.29D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.628 2.773 75.973 4.591 3.210 59.829 120.784 8.456 143.984 10.378 18.276 98.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.100S 2017-04-17T05:29:30.000+02:00 -24.26673 -18.74005 -14.03329 -10.00882 -9.98859 -9.93517 -9.91029 -9.88932 -9.88779 -1.08337 -0.95187 -0.85228 -0.73222 -0.68071 -0.62588 -0.61925 -0.54036 -0.51525 -0.48289 -0.44987 -0.44473 -0.41664 -0.40686 -0.40001 -0.36467 -0.35698 -0.34761 -0.34195 -0.33255 -0.32144 -0.30961 -0.29894 -0.29349 -0.28976 -0.22184 -0.21200 -0.02763 0.00809 0.06643 0.08143 0.10177 0.11024 0.11204 0.12021 0.13495 0.14067 0.14737 0.16357 0.17562 0.18206 0.18458 0.19007 0.19742 0.20773 0.22817 0.23458 0.25662 0.26452 0.27393 0.28489 0.29415 0.30396 0.31222 0.32657 0.34417 0.35288 0.36428 0.38432 0.39831 0.40627 0.44071 0.47328 0.49884 0.50290 0.52315 0.59424 0.64680 0.65778 0.71547 0.76203 0.78979 0.81931 0.85611 0.85769 0.90361 0.93268 0.95102 0.95302 0.97141 0.99438 1.04295 1.04813 1.06270 1.07443 1.08580 1.12291 1.14867 1.15843 1.18910 1.22705 1.23781 1.31486 1.45172 1.66016 1.84718 22.36617 22.48087 22.53267 22.60456 22.62575 22.65840 31.46731 41.54270 52.92711 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 F O N C C C C C C H H H H H H H H H H H H -0.252862 -0.265626 -0.348807 -0.030195 -0.366764 -0.707046 -0.694804 0.176962 -0.304506 0.226128 0.251146 0.211010 0.202702 0.224182 0.216411 0.202700 0.218703 0.222529 0.336007 0.241812 0.240317 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F O N C C C C C C -0.252862 -0.265626 -0.012800 0.195933 0.095393 -0.063751 -0.050872 0.176962 0.177624 0.00000 4.68647000e-01 7.20228963e-01 2.30781251e-01 9.06278490e+01 2.77304640e+00 7.59732461e+01 4.59146663e+00 3.20991876e+00 5.98293786e+01 -10.0657 -5.7948 -0.0011 -0.0007 -0.0007 11.7197 21.1839 64.9739 72.3764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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