Gaussian 09 GINC-KIMIK2125 CBGUSER 000068323 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 64.04220000000001 0 1 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:13OCCCCHHHHHHHH/rB:s1;s2;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32738.inp" -scrdir="/scratch/" chk=000068323.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 000068323 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 3 4 4 5 5 5 2 5 3 4 6 4 7 8 9 10 11 12 13 1.4353 1.416 1.5005 1.5006 1.0859 1.5006 1.0829 1.083 1.083 1.0829 1.0947 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 4 2 2 4 4 7 2 2 3 3 9 1 1 1 11 11 12 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 3 4 6 6 6 7 8 7 8 8 9 10 9 10 10 11 12 13 12 13 13 111.0117 116.1262 116.0296 118.3176 115.6682 117.571 118.3535 117.8249 117.7757 117.7432 114.5258 117.7279 118.3719 117.8174 117.78 114.531 110.6089 110.4838 108.4821 110.1236 108.5544 108.5234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 2 2 2 1 1 6 6 1 1 6 6 7 7 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 2 2 2 5 5 5 3 3 3 3 4 4 4 4 4 4 4 4 3 4 6 11 12 13 7 8 7 8 9 10 9 10 9 10 9 10 179.9985 -112.348 35.6758 58.1478 -64.051 177.1041 -1.1191 -146.0224 144.1558 -0.7475 145.7332 0.9519 -2.5366 -147.3179 -143.9703 -0.0168 -0.1538 143.7996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 63 100 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1074 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 6.64D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00615 0.01288 0.02134 0.03038 0.03040 0.03280 0.03580 0.04219 0.09208 0.10217 0.10624 0.10651 0.11618 0.14572 0.16020 0.16218 0.16712 0.17470 0.18518 0.25382 0.26974 0.28349 0.32547 0.34292 0.34398 0.34866 0.35417 0.35637 0.35658 0.35673 0.38828 0.41072 0.42587 RFO step: Lambda=-4.77720449D-07. 1 2 3 0.00138202 0.00000197 0.00000000 0.00000156 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.72022 2.77190 2.86526 2.90520 2.07988 2.92257 2.06593 2.06597 2.06745 2.06796 2.09634 2.09779 2.08125 1.95651 2.01744 2.07544 1.99512 2.07520 2.06079 2.02673 2.06816 2.03894 2.07848 2.00935 2.07547 2.03909 2.07761 2.03266 2.01056 1.94209 1.94363 1.85190 1.89953 1.91691 1.90927 -2.64464 -1.43397 1.13316 1.05233 -1.07036 3.13676 0.05089 -2.45453 2.52567 0.02025 2.56191 0.02189 0.01619 -2.52383 -2.54234 -0.00965 0.00008 2.53277 -0.00013 -0.00003 0.00014 0.00009 0.00012 0.00000 0.00003 0.00007 0.00007 0.00008 0.00008 0.00010 0.00007 0.00015 0.00011 0.00011 -0.00006 -0.00003 -0.00007 0.00005 -0.00001 0.00007 -0.00006 -0.00003 0.00001 0.00005 -0.00002 0.00006 -0.00008 0.00005 0.00000 0.00006 -0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00001 -0.00005 -0.00004 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00006 0.00000 -0.00002 0.00003 0.00006 -0.00002 0.00001 -0.00006 0.00006 -0.00018 0.00002 -0.00031 -0.00012 -0.00035 -0.00005 -0.00005 -0.00005 -0.00007 -0.00008 -0.00009 -0.00002 0.00005 0.00015 -0.00006 0.00027 -0.00040 -0.00010 0.00014 -0.00007 0.00006 -0.00002 -0.00004 -0.00011 0.00015 -0.00012 0.00013 -0.00008 -0.00001 0.00013 0.00010 0.00006 -0.00012 -0.00017 -0.00019 -0.00024 -0.00008 -0.00043 -0.00059 -0.00052 -0.00016 -0.00018 -0.00001 -0.00003 -0.00014 -0.00005 -0.00043 -0.00035 0.00009 -0.00005 0.00007 -0.00007 -0.00037 -0.00012 0.00043 0.00017 0.00033 -0.00009 0.00006 0.00018 0.00018 0.00020 0.00020 0.00026 0.00017 0.00048 0.00072 0.00049 -0.00021 -0.00007 -0.00065 0.00051 0.00009 0.00018 -0.00038 -0.00023 0.00010 0.00066 0.00014 0.00026 -0.00075 0.00021 -0.00005 0.00042 -0.00025 -0.00022 -0.00009 0.00184 0.00210 0.00124 -0.00338 -0.00316 -0.00328 0.00025 -0.00025 0.00083 0.00033 -0.00079 -0.00054 -0.00007 0.00018 0.00066 -0.00018 -0.00015 -0.00099 -0.00031 -0.00031 0.00045 -0.00013 0.00020 -0.00044 0.00001 0.00013 0.00012 0.00013 0.00012 0.00017 0.00014 0.00053 0.00088 0.00043 0.00006 -0.00047 -0.00075 0.00065 0.00001 0.00024 -0.00040 -0.00027 -0.00002 0.00081 0.00002 0.00039 -0.00082 0.00019 0.00008 0.00052 -0.00020 -0.00034 -0.00026 0.00164 0.00185 0.00117 -0.00381 -0.00375 -0.00380 0.00009 -0.00043 0.00083 0.00030 -0.00093 -0.00060 -0.00050 -0.00017 0.00074 -0.00023 -0.00008 -0.00106 2.71991 2.77159 2.86571 2.90507 2.08009 2.92213 2.06594 2.06610 2.06757 2.06809 2.09646 2.09796 2.08139 1.95704 2.01832 2.07587 1.99518 2.07473 2.06004 2.02739 2.06817 2.03918 2.07808 2.00908 2.07546 2.03990 2.07763 2.03304 2.00973 1.94228 1.94371 1.85242 1.89933 1.91656 1.90902 -2.64300 -1.43212 1.13432 1.04852 -1.07411 3.13296 0.05098 -2.45496 2.52650 0.02055 2.56098 0.02129 0.01569 -2.52400 -2.54160 -0.00988 0.00000 2.53171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000063 0.004509 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.856689e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 3 4 4 5 5 5 2 5 3 4 6 4 7 8 9 10 11 12 13 1.4395 1.4668 1.5162 1.5374 1.1006 1.5466 1.0932 1.0933 1.094 1.0943 1.1093 1.1101 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 1 1 1 3 4 2 2 4 4 7 2 2 3 3 9 1 1 1 11 11 12 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 3 4 6 6 6 7 8 7 8 8 9 10 9 10 10 11 12 13 12 13 13 112.0998 115.5908 118.9139 114.3117 118.9002 118.0744 116.1232 118.4968 116.8227 119.0882 115.1275 118.9159 116.8314 119.0383 116.4626 115.1964 111.2736 111.3615 106.1062 108.8351 109.8306 109.3933 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 2 2 2 1 1 6 6 1 1 6 6 7 7 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 2 2 2 5 5 5 3 3 3 3 4 4 4 4 4 4 4 3 4 6 11 12 13 7 8 7 8 9 10 9 10 9 10 9 -151.527 -82.1606 64.925 60.2939 -61.3268 179.723 2.9157 -140.6342 144.7102 1.1603 146.7866 1.254 0.9278 -144.6049 -145.6653 -0.5531 0.0047 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:13OCCCCHHHHHHHH/rB:s1;s2;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.435290 0.000000 2.491636 1.500495 0.000000 2.490457 1.500646 1.500608 0.000000 1.415977 2.349994 3.728684 3.418906 0.000000 2.172084 1.085918 2.200521 2.222532 2.578849 0.000000 2.668086 2.228785 1.082894 2.222391 4.062593 3.090999 0.000000 3.403586 2.222959 1.083037 2.222138 4.528202 2.476522 1.821896 0.000000 3.400828 2.221940 2.222916 1.082962 4.097010 2.507498 3.102084 2.510144 0.000000 2.666504 2.229103 2.222414 1.082863 3.578150 3.117334 2.509947 3.101000 1.821860 0.000000 2.072320 2.599921 4.018373 3.292410 1.094682 2.760537 4.496473 4.807263 3.770617 3.367910 0.000000 2.070621 2.645181 4.049976 3.952694 1.094461 2.449882 4.498591 4.647370 4.502963 4.351690 1.794594 0.000000 2.044987 3.291109 4.530462 4.272608 1.093353 3.635388 4.655307 5.405054 5.039820 4.228199 1.776359 1.775833 0.000000 14.0032222 3.2485733 3.0205705 -0.94883 -0.78630 -0.62098 -0.53583 -0.52633 -0.46418 -0.43696 -0.39698 -0.37684 -0.36817 -0.31696 -0.29282 -0.26988 -0.25049 -0.18753 0.07171 0.09465 0.10068 0.10514 0.11305 0.13665 0.14327 0.18783 0.19199 0.20437 0.23120 0.24219 0.24337 0.26186 0.28391 0.29542 0.29849 0.32419 0.33848 0.36688 0.39041 0.42894 0.45537 0.45905 0.49616 0.60505 0.73329 0.85791 0.88818 0.91913 0.93161 0.99049 1.03066 1.06602 1.08564 1.12674 1.13175 1.19078 1.24828 1.27621 1.69222 22.40357 22.53255 22.60361 22.63645 41.53248 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 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 -18.75786 -9.94516 -9.92678 -9.88944 -9.88829 -0.94883 -0.78630 -0.62098 -0.53583 -0.52633 -0.46418 -0.43696 -0.39698 -0.37684 -0.36817 -0.31696 -0.29282 -0.26988 -0.25049 -0.18753 0.07171 0.09465 0.10068 0.10514 0.11305 0.13665 0.14327 0.18783 0.19199 0.20437 0.23120 0.24219 0.24337 0.26186 0.28391 0.29542 0.29849 0.32419 0.33848 0.36688 0.39041 0.42894 0.45537 0.45905 0.49616 0.60505 0.73329 0.85791 0.88818 0.91913 0.93161 0.99049 1.03066 1.06602 1.08564 1.12674 1.13175 1.19078 1.24828 1.27621 1.69222 22.40357 22.53255 22.60361 22.63645 41.53248 0.58056 -0.00001 -0.00001 0.00000 0.00000 -0.12105 0.02919 0.03465 -0.00057 0.03787 -0.01228 0.01255 -0.00679 -0.02065 -0.00885 0.00169 -0.01700 0.02123 0.03127 -0.00460 -0.05555 -0.02503 -0.00169 0.01201 0.00475 0.00205 -0.00267 -0.00879 -0.01480 -0.01295 0.00481 0.00760 -0.00289 0.00825 -0.01007 -0.01048 -0.01847 0.02136 0.00730 0.00901 -0.01851 0.00447 0.00087 -0.00152 -0.00661 0.02218 0.02320 -0.00078 -0.00854 -0.00188 0.00394 -0.01032 -0.01028 0.00666 0.00485 -0.00281 0.01086 -0.02484 -0.00206 0.00119 0.14825 -0.00127 -0.00066 0.00071 0.00081 -1.73067 0.45927 0.00000 -0.00001 0.00001 0.00002 -0.16074 0.03908 0.04639 -0.00077 0.05092 -0.01644 0.01678 -0.00907 -0.02768 -0.01193 0.00228 -0.02278 0.02849 0.04190 -0.00616 -0.07397 -0.03274 -0.00220 0.01536 0.00606 0.00238 -0.00397 -0.01187 -0.01961 -0.01723 0.00666 0.01052 -0.00379 0.01170 -0.01433 -0.01471 -0.02343 0.02969 0.01052 0.01535 -0.02769 0.00657 0.00090 -0.00228 -0.01064 0.03198 0.03200 -0.00164 -0.01369 -0.00239 0.00667 -0.01715 -0.01811 0.01027 0.00688 -0.00433 0.01660 -0.04042 -0.00376 0.00085 0.24878 0.00039 0.00036 -0.00006 -0.00017 1.88680 0.00882 0.00018 0.00027 -0.00005 -0.00017 0.46066 -0.11714 -0.13728 0.00240 -0.15504 0.04813 -0.04884 0.02656 0.08268 0.03630 -0.00708 0.06757 -0.08570 -0.12382 0.01839 0.19965 0.07174 0.00398 -0.02375 -0.00971 0.00308 0.02011 0.03627 0.04870 0.04442 -0.02474 -0.03772 0.00896 -0.05110 0.06139 0.05753 0.03092 -0.10977 -0.04872 -0.12904 0.15277 -0.02957 0.00539 0.01254 0.07987 -0.13388 -0.10289 0.03404 0.10568 -0.00449 -0.06091 0.13845 0.16435 -0.06693 -0.02767 0.02355 -0.09713 0.29891 0.03707 0.01259 -2.17738 -0.00417 -0.01344 -0.01100 -0.00486 -0.46310 -0.00704 0.00040 0.00019 -0.00019 0.00006 0.38223 -0.08777 -0.14685 0.00112 -0.15371 0.07233 -0.06427 0.03260 0.10108 0.05370 -0.00774 0.09213 -0.09711 -0.18462 0.02327 0.84682 0.50088 0.03326 -0.33228 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-0.14192 0.44737 0.20693 0.05591 -0.29754 0.16996 0.01904 -0.18602 0.05881 0.01955 0.03063 -0.00008 -0.00006 -0.00037 -0.00015 0.00000 0.02049 -0.01815 0.12912 0.01192 0.02206 -0.05364 -0.06367 0.06109 0.18364 -0.12856 0.01905 -0.10056 0.12041 0.03428 0.00143 -0.01109 0.01697 0.00995 -0.02105 -0.06480 0.03588 -0.01718 0.11480 0.05881 -0.05526 0.01872 0.03070 0.00910 0.01091 0.00202 0.04063 0.01609 -0.12841 0.05171 -0.06289 0.02670 -0.05499 0.05860 -0.01634 -0.03094 -0.05137 -0.09642 0.26957 0.18654 -0.08869 0.03995 -0.00140 0.05950 0.59073 0.87084 0.62504 -0.45060 0.26416 0.12205 -0.63280 0.11615 0.00653 0.02053 -0.00374 0.00459 0.00649 -0.00054 -0.00004 0.00196 0.00073 -0.00027 -0.00644 -0.00709 0.01813 0.00157 0.01760 -0.02564 -0.00184 0.02970 0.12392 -0.08987 0.01617 -0.09656 0.10909 0.01378 -0.00551 -0.32594 0.16889 0.07384 -0.08309 -0.55161 -0.13672 -0.37011 1.64060 0.97433 -0.87054 0.19268 0.13757 0.11961 0.29185 -0.01196 0.33564 -0.10429 -1.27132 0.32249 -0.32397 0.07136 -1.35600 0.68147 -0.16851 -1.21105 -0.44387 0.10003 -1.26749 -0.98306 -0.12658 -0.32238 0.10231 -0.40384 -1.38183 -1.60515 -0.84347 0.78493 -0.92780 -0.31328 0.62932 0.23075 -0.01237 -0.09921 0.02655 -0.02812 0.04024 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13231 0.85945 0.94461 0.88553 0.96126 1.29256 1.18904 0.13237 0.44403 0.40756 1.17428 0.81436 0.75381 0.44597 0.77342 0.94127 0.89077 -0.02641 0.12949 0.14482 1.17415 0.81442 0.73589 0.56842 0.89274 0.87469 0.94976 0.14119 0.11488 0.25040 1.17417 0.81444 0.73777 0.55520 0.91099 0.85854 0.94372 0.15922 0.10379 0.24875 1.17429 0.81433 0.75129 0.65014 0.80100 0.92853 0.93951 0.10360 0.17283 0.19335 0.52074 0.25557 0.51407 0.22930 0.51788 0.24952 0.51827 0.25228 0.51411 0.23114 0.51946 0.27323 0.52034 0.27519 0.51826 0.24815 0.1828 -0.9726 1.3491 1.6732 -28.3079 -32.3377 -30.2825 -1.2686 0.2737 0.3875 2.0015 -2.0283 0.0268 -1.2686 0.2737 0.3875 10.2143 1.5666 -1.3038 -2.6835 1.5205 0.9671 -2.0768 0.9822 -1.7428 1.2766 -424.0541 -105.6113 -66.5668 1.3928 -15.0900 3.0368 -1.7325 -1.0602 0.8125 -88.4965 -80.7855 -27.6117 -0.5380 0.0092 1.7167 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:13OCCCCHHHHHHHH/rB:s1;s2;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.439477 0.000000 2.501306 1.516229 0.000000 2.564281 1.537366 1.546557 0.000000 1.466824 2.410895 3.739931 3.261492 0.000000 2.141963 1.100625 2.263480 2.273215 2.770021 0.000000 2.639058 2.225722 1.093245 2.261167 3.991636 3.135971 0.000000 3.407476 2.252983 1.093265 2.287147 4.634290 2.569829 1.845390 0.000000 3.486324 2.277490 2.287214 1.094045 3.978950 2.584422 3.165045 2.609096 0.000000 2.742090 2.253830 2.257809 1.094316 3.241667 3.153018 2.527526 3.160824 1.847658 0.000000 2.136109 2.700610 3.903046 3.005998 1.109334 3.164100 4.198791 4.843138 3.606430 2.745537 0.000000 2.137789 2.710308 4.201164 3.731761 1.110102 2.608147 4.653226 4.921393 4.235972 3.953932 1.805021 0.000000 2.064188 3.327924 4.516780 4.190094 1.101348 3.746382 4.549012 5.455246 4.997010 4.012875 1.809014 1.804780 0.000000 12.4077884 3.3567721 2.9923345 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1076 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 6.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.959715937255 -231.996812568280 -0.037096631025 -232.069209987309 -0.072397419029 -232.070053502737 -0.000843515428 -232.071692373535 -0.001638870798 -232.071708643999 -0.000016270464 -232.071710405078 -0.000001761079 -232.071723953574 -0.000013548496 -232.071723970387 -0.000000016813 -232.071723982401 -0.000000012014 -232.071723985013 -0.000000002612 -232.071723985400 -0.000000000387 -232.071723985404 -0.000000000004 -232.071723985403 0.000000000001 -232.071723985 14 2.313086193009e+02 -9.052151982975e+02 2.599743339363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.19070311e-02 -3.82660837e-01 5.30793512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.016792750 0.019071915 -0.005278760 0.005534659 0.006247813 -0.006672197 -0.010630151 0.018901026 -0.002110870 -0.010106360 -0.028027756 -0.000606177 0.016050789 -0.007432987 0.000784705 0.008758308 -0.000300381 0.007890835 0.001557320 0.004341405 -0.005301279 -0.004246065 0.004181028 0.004767184 -0.004717064 -0.007036390 0.003043046 0.003631500 -0.002002196 -0.005954184 0.002538187 -0.011203661 0.003504366 0.005039486 0.000846603 0.010660324 0.003382141 0.002413580 -0.004726992 0.028027756 0.009012812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -232.079537646935 -232.079560003524 -0.000022356589 -232.079559827689 0.000000175834 -232.079560900239 -0.000001072550 -232.079560908052 -0.000000007813 -232.079560911499 -0.000000003447 -232.079560911542 -0.000000000043 -232.079560911552 -0.000000000011 -232.079560911553 -0.000000000001 -232.079560912 9 2.309414287818e+02 -9.001965742926e+02 2.577156701018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364210. IVT= 32568 IEndB= 32568 NGot= 4160749568 MDV= 4158271635 LenX= 4158271635 LenY= 4158266838 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= 2211 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 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 -18.761226 -9.948384 -9.931989 -9.897524 -9.896878 -0.933894 -0.768824 -0.620843 -0.537526 -0.518964 -0.454407 -0.431827 -0.386683 -0.377262 -0.365813 -0.320637 -0.293641 -0.267513 -0.240226 -0.198481 0.062447 0.083847 0.092347 0.101025 0.113068 0.127839 0.135269 0.173320 0.182703 0.205659 0.223720 0.238866 0.253664 0.268416 0.280784 0.286300 0.292767 0.317052 0.320463 0.366737 0.380788 0.398348 0.427784 0.436214 0.482884 0.604638 0.736536 0.858354 0.890906 0.907180 0.931228 0.998234 1.021466 1.061941 1.073001 1.102037 1.133840 1.168636 1.234171 1.252420 1.670537 22.413820 22.526300 22.591884 22.611694 41.520281 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-0.04268 0.13205 0.26634 0.01785 -0.13776 -0.28432 0.16779 -0.02352 -0.24363 -0.60248 -0.52971 -0.83396 -0.83800 0.49380 0.98750 -0.61050 -0.61931 -1.24316 1.56368 -0.59319 0.11254 0.00716 0.09523 0.23088 0.10972 0.00449 -0.17938 0.06566 -0.00499 0.02515 -0.00006 -0.00017 -0.00039 -0.00008 -0.00019 0.01982 -0.01877 0.12825 0.02318 0.03098 -0.02371 0.04447 0.15848 -0.14946 -0.08727 0.02910 -0.15201 -0.05444 0.03090 0.00084 -0.01571 0.01766 -0.02381 -0.00093 -0.05211 0.06620 -0.01694 0.04002 0.12501 0.01949 -0.01362 -0.03991 0.00284 0.01446 0.00260 -0.02753 0.02629 0.09693 -0.05523 -0.09870 0.01018 -0.04443 0.06425 0.00689 -0.00319 -0.14314 -0.09804 0.33030 0.19262 -0.03183 -0.07837 -0.25588 0.06433 0.43491 0.51073 -1.04519 0.16186 0.28892 0.22005 0.57681 0.07155 0.01626 0.01766 -0.00251 0.00477 0.00508 -0.00062 0.00060 0.00225 0.00025 0.00105 -0.00579 -0.00767 0.02188 0.00094 0.01704 -0.01444 0.00433 0.08948 -0.10142 -0.06360 0.02479 -0.14637 -0.04127 0.01512 -0.00349 -0.29314 0.24396 -0.33744 0.13129 -0.40528 0.26577 -0.37468 0.65654 1.91295 0.42747 -0.31378 -0.38153 -0.03500 0.21360 0.16696 -0.10948 0.04077 1.05072 -0.51372 -0.36581 0.01233 -0.97317 0.66373 0.04032 -0.83554 -0.85305 0.15985 -1.34089 -0.81139 -0.03576 0.45941 0.52681 -0.25052 -0.90732 -1.14371 1.52906 -0.31418 -0.84558 -0.45740 -0.54488 0.37013 -0.06707 -0.09468 0.02305 -0.03128 0.04548 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13240 0.85938 0.94871 0.89901 0.96953 1.18141 1.26154 0.17002 0.39767 0.44032 1.17435 0.81435 0.74988 0.47389 0.76718 0.91425 0.89385 -0.00824 0.11808 0.16022 1.17423 0.81441 0.73553 0.59412 0.88664 0.85918 0.93566 0.14249 0.12142 0.23246 1.17425 0.81448 0.73527 0.57953 0.90368 0.83856 0.93130 0.18963 0.09919 0.23631 1.17437 0.81434 0.74908 0.66403 0.80431 0.87053 0.95322 0.11949 0.15746 0.19696 0.51546 0.26369 0.50951 0.24019 0.51315 0.25396 0.51251 0.25538 0.51034 0.24905 0.51239 0.27764 0.51304 0.28443 0.51423 0.25511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.259995 -0.057800 -0.496148 -0.502202 -0.503778 0.220849 0.250296 0.232891 0.232110 0.240610 0.209976 0.202533 0.230656 0.00000 4.69559081e-02 -5.62454132e-01 3.38956182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1194 -1.4296 0.8615 1.6734 -28.4424 -33.0725 -30.0008 -2.1247 -0.4248 0.2920 2.0629 -2.5673 0.5044 -2.1247 -0.4248 0.2920 9.1665 -4.3701 -5.4283 -3.5040 0.1863 -0.1312 -1.0607 -0.2842 -3.6357 1.1379 -408.5848 -120.5533 -65.8540 0.9345 -13.0988 4.4125 -1.0802 1.3516 -0.0593 -90.0717 -79.5597 -29.9786 -2.7419 -1.2223 1.0131 0 -232.0795609 5.759E-9 1.072E-4 1.533679,-1.9087178,0.3750388,-1.5796304,-0.3157993,0.2170906 C01 [X(C4H8O1)] 0.0469559 -0.5624541 0.3389562 @ -0.000001916 -0.000085553 0.000306746 0.000210992 0.000138040 -0.000324185 -0.000003173 -0.000010868 -0.000061436 -0.000015180 0.000153007 0.000081698 -0.000121533 0.000156262 -0.000134846 0.000002770 -0.000037369 0.000124068 -0.000060281 0.000036473 -0.000018578 -0.000069453 0.000011141 0.000029869 -0.000029967 -0.000098503 -0.000017516 -0.000034346 -0.000125523 -0.000049360 0.000010478 -0.000096632 0.000008709 0.000045223 -0.000011333 0.000097978 0.000066387 -0.000029140 -0.000043147 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:13OCCCCHHHHHHHH/rB:s1;s2;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000068323 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:13OCCCCHHHHHHHH/rB:s1;s2;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19923.inp" -scrdir="/scratch/" chk=000068323-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068323 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000329 0.000107 0.011981 0.003710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 179.4599287427 66 152 66 20 20 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:13OCCCCHHHHHHHH/rB:s1;s2;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.439477 0.000000 2.501306 1.516229 0.000000 2.564281 1.537366 1.546557 0.000000 1.466824 2.410895 3.739930 3.261492 0.000000 2.141963 1.100626 2.263481 2.273215 2.770021 0.000000 2.639058 2.225721 1.093244 2.261167 3.991636 3.135971 0.000000 3.407476 2.252983 1.093265 2.287147 4.634290 2.569829 1.845390 0.000000 3.486323 2.277489 2.287214 1.094044 3.978950 2.584422 3.165044 2.609096 0.000000 2.742090 2.253829 2.257809 1.094317 3.241667 3.153018 2.527526 3.160824 1.847658 0.000000 2.136109 2.700610 3.903046 3.005999 1.109334 3.164101 4.198791 4.843138 3.606430 2.745538 0.000000 2.137789 2.710309 4.201165 3.731761 1.110103 2.608147 4.653226 4.921393 4.235973 3.953933 1.805022 0.000000 2.064188 3.327924 4.516780 4.190094 1.101348 3.746382 4.549012 5.455246 4.997010 4.012875 1.809014 1.804780 0.000000 C4H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:5,3,4,2,1/E:(2,3)/rA:13OCCCCHHHHHHHH/rB:s1;s2;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 12.4077921 3.3567724 2.9923348 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= 1081 NPrTT= 5382 LenC2= 1076 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 6.80D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -231.979897065473 -232.012357245521 -0.032460180049 -232.076659609687 -0.064302364166 -232.077576197842 -0.000916588155 -232.079538138201 -0.001961940359 -232.079557562467 -0.000019424266 -232.079559722818 -0.000002160352 -232.079558027906 0.000001694912 -232.079558041165 -0.000000013258 -232.079558055320 -0.000000014155 -232.079558057326 -0.000000002007 -232.079558057393 -0.000000000067 -232.079558057396 -0.000000000003 -232.079558057395 0.000000000001 -232.079558057 14 2.309414336393e+02 -9.001966081818e+02 2.577156877425e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364190. IVT= 32548 IEndB= 32548 NGot= 402653184 MDV= 400175271 LenX= 400175271 LenY= 400170474 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= 2211 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3341905. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.19D-15 2.38D-09 XBig12= 4.29D+01 2.76D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.19D-15 2.38D-09 XBig12= 4.30D+00 3.91D-01. 39 vectors produced by pass 2 Test12= 2.19D-15 2.38D-09 XBig12= 2.18D-02 2.61D-02. 39 vectors produced by pass 3 Test12= 2.19D-15 2.38D-09 XBig12= 2.04D-06 2.25D-04. 13 vectors produced by pass 4 Test12= 2.19D-15 2.38D-09 XBig12= 3.67D-11 1.07D-06. 2 vectors produced by pass 5 Test12= 2.19D-15 2.38D-09 XBig12= 2.24D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 171 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.014 -1.021 42.485 0.024 -0.174 39.259 74.717 -0.791 68.216 0.269 0.741 61.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT114.800S Sun Jun 4 05:19:46 2017 -18.76123 -9.94838 -9.93199 -9.89752 -9.89688 -0.93389 -0.76882 -0.62084 -0.53753 -0.51896 -0.45441 -0.43183 -0.38668 -0.37726 -0.36581 -0.32064 -0.29364 -0.26751 -0.24023 -0.19848 0.06245 0.08385 0.09235 0.10102 0.11307 0.12784 0.13527 0.17332 0.18270 0.20566 0.22372 0.23886 0.25366 0.26842 0.28079 0.28630 0.29277 0.31706 0.32046 0.36674 0.38078 0.39835 0.42779 0.43621 0.48288 0.60464 0.73653 0.85836 0.89091 0.90718 0.93123 0.99823 1.02147 1.06194 1.07300 1.10204 1.13384 1.16864 1.23417 1.25242 1.67054 22.41382 22.52630 22.59188 22.61169 41.52028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C H H H H H H H H -0.259985 -0.057830 -0.496120 -0.502207 -0.503775 0.220855 0.250291 0.232884 0.232110 0.240612 0.209975 0.202534 0.230656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O C C C C -0.259985 0.163025 -0.012945 -0.029485 0.139390 0.00000 -6.00768664e-02 5.64820965e-01 3.32888381e-01 5.40140193e+01 -1.02089468e+00 4.24850386e+01 2.41295396e-02 -1.74092893e-01 3.92587279e+01 -16.0409 -5.7905 0.0008 0.0010 0.0011 6.1996 115.1159 191.8333 240.9957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 115.0735 191.8301 240.9945 384.3578 461.0764 724.9463 789.1910 807.1725 896.9261 944.0152 1013.2631 1034.9896 1056.8710 1090.1214 1112.6471 1124.9006 1161.4052 1179.4098 1215.0261 1339.8093 1425.4137 1433.2809 1457.0239 1459.2745 1472.8460 2938.0752 3016.8346 3061.8527 3097.7765 3106.0304 3110.9661 3200.9583 3220.6848 2.6971 1.0877 2.3963 2.9997 2.5056 1.8264 1.3162 1.4135 3.7116 3.1748 3.3401 1.3057 1.2454 1.2625 1.2817 1.5103 1.3555 1.8443 1.9435 1.4388 1.0912 1.1348 1.1155 1.2670 1.0540 1.0331 1.1029 1.0878 1.0527 1.0985 1.0622 1.1173 1.1152 0.0210 0.0236 0.0820 0.2611 0.3138 0.5655 0.4830 0.5426 1.7593 1.6670 2.0205 0.8240 0.8196 0.8840 0.9348 1.1260 1.0772 1.5115 1.6904 1.5218 1.3063 1.3735 1.3953 1.5897 1.3471 5.2545 5.9139 6.0083 5.9517 6.2440 6.0569 6.7449 6.8154 6.2243 0.7403 3.0903 8.7063 0.6116 8.3059 1.4300 19.7905 12.1378 19.6009 27.1908 49.5329 8.9989 9.3362 3.6511 10.5180 2.4132 23.9766 13.4501 33.9683 9.3343 1.7611 19.8743 13.1027 8.7130 73.1167 69.5847 42.9726 16.4336 33.9990 8.7723 3.2261 23.6507 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 -0.12 0.15 0.03 -0.10 0.06 -0.01 0.06 -0.12 -0.13 0.02 0.07 0.11 0.12 -0.14 0.15 -0.20 0.07 -0.07 0.14 -0.16 0.09 0.07 -0.24 -0.12 0.00 0.08 -0.26 0.09 0.14 0.30 -0.01 -0.43 0.07 0.48 -0.17 0.07 0.09 -0.06 -0.01 0.01 -0.04 -0.01 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