Gaussian 09 GINC-KIMIK2035 CBGUSER 000028255 EM64L-G09RevD.01 29-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 138.1024 0 1 AuxInfo=1/0/N:10,8,9,11,4,6,3,7,5,2,1/E:(2,3)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5;s5;s7;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12843.inp" -scrdir="/scratch/" chk=000028255.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 000028255 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R29 R30 R31 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 29 7 11 28 4 5 12 13 6 14 15 8 9 7 16 17 10 18 19 20 21 22 23 24 25 26 27 30 31 32 1.4342 0.9726 1.4635 1.4543 1.0194 1.5319 1.5424 1.0976 1.0986 1.5351 1.095 1.0954 1.5299 1.5292 1.538 1.0974 1.0983 1.5283 1.0978 1.0949 1.0946 1.0963 1.096 1.0961 1.0949 1.0946 1.0961 1.0963 1.0951 1.0953 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 5 7 7 11 4 4 4 5 5 12 3 3 3 6 6 14 1 1 1 3 3 8 4 4 4 7 7 16 2 2 2 6 6 10 5 5 5 19 19 20 5 5 5 22 22 23 7 7 7 25 25 26 2 2 2 30 30 31 1 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 11 28 28 5 12 13 12 13 13 6 14 15 14 15 15 3 8 9 8 9 9 7 16 17 16 17 17 6 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 30 31 32 31 32 32 108.0455 110.7058 110.3437 109.6988 115.4908 109.3992 107.5019 109.2333 108.3269 106.5023 110.9679 109.1045 110.2444 110.1673 108.9087 107.38 107.3289 107.5963 106.5295 112.5071 112.2629 110.2795 113.0762 109.1418 109.0768 109.3104 109.405 106.6258 110.8917 109.5947 109.4567 110.5951 107.3607 108.8886 111.519 111.4582 110.7143 108.7859 105.8139 108.3378 111.0228 111.0448 111.3436 106.3763 108.3208 108.5526 112.4471 111.8277 110.2157 108.5464 106.2834 107.238 112.1326 108.6047 112.7338 106.8398 109.6366 106.5626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 29 29 29 11 11 11 28 28 28 7 7 7 28 28 28 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 4 4 4 16 16 16 17 17 17 2 2 2 6 6 6 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 8 9 6 10 18 6 10 18 30 31 32 30 31 32 6 14 15 6 14 15 6 14 15 1 8 9 1 8 9 1 8 9 7 16 17 7 16 17 7 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 10 18 2 10 18 2 10 18 25 26 27 25 26 27 25 26 27 58.9058 -179.7862 -61.5304 177.1696 -60.4501 58.9034 -61.1977 61.1826 -179.4639 -50.6091 -168.4424 73.7072 -172.6205 69.5462 -48.3042 -177.0447 -55.4796 62.2097 59.2583 -179.1766 -61.4873 -56.007 65.5581 -176.7526 54.9463 -63.2231 171.6756 178.7304 60.5609 -64.5404 -65.6443 176.1863 51.085 177.0045 -61.1006 55.0353 56.0642 177.9592 -65.905 -61.4637 60.4313 176.5671 -55.031 -176.8291 62.5034 62.9808 -58.8173 -179.4848 -170.8409 67.361 -53.3065 60.1664 -57.9658 -179.0547 -57.0411 -175.1733 63.7378 176.6434 58.5112 -62.5777 -55.551 -177.3476 63.9791 -177.3513 60.8522 -57.8212 66.234 -55.5625 -174.2359 69.9013 -52.524 -171.7119 -167.5419 70.0329 -49.1551 -49.801 -172.2262 68.5858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 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= 5886 NPrTT= 28735 LenC2= 5476 LenP2D= 18306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.86D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00253 0.00302 0.00345 0.00362 0.00369 0.00382 0.00434 0.00876 0.01238 0.02160 0.03425 0.03481 0.03672 0.03911 0.04298 0.04725 0.04774 0.04814 0.05130 0.05462 0.05519 0.05571 0.05583 0.05629 0.05710 0.06133 0.06208 0.06741 0.06878 0.07648 0.08314 0.08501 0.08735 0.12210 0.12262 0.12370 0.12521 0.15587 0.15775 0.15956 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16022 0.16049 0.16100 0.16325 0.16510 0.16997 0.17686 0.19488 0.21606 0.22333 0.22741 0.24197 0.28485 0.29000 0.29220 0.29408 0.29542 0.29858 0.30432 0.33263 0.33859 0.33918 0.33964 0.34009 0.34074 0.34106 0.34118 0.34123 0.34150 0.34158 0.34217 0.34241 0.34261 0.34281 0.34288 0.34317 0.34354 0.34728 0.37080 0.37598 0.41922 0.44460 0.52473 RFO step: Lambda=-1.91278183D-07. 1 2 3 0.00207735 0.00000192 0.00000000 0.00000128 0.00000014 0.00000014 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 R29 R30 R31 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 A52 A53 A54 A55 A56 A57 A58 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.81969 1.87499 2.80591 2.78418 1.94552 2.91646 2.93959 2.09764 2.10348 2.91692 2.08861 2.09507 2.90668 2.92275 2.92889 2.09723 2.10251 2.93822 2.09896 2.08286 2.08813 2.08619 2.09351 2.08671 2.08974 2.08958 2.09331 2.09096 2.09045 2.08836 2.11174 1.88560 2.03668 1.94013 1.96368 2.01209 1.91671 1.90170 1.89469 1.88186 1.84969 1.96433 1.92115 1.91472 1.90157 1.89622 1.86290 1.91355 1.81431 1.90064 1.97148 1.92315 1.93681 1.98111 1.91914 1.91435 1.89760 1.89382 1.85326 1.90763 1.98789 1.85293 1.93662 1.88542 1.88882 1.92877 1.93366 1.91832 1.90105 1.88313 1.89788 1.93785 1.91893 1.94271 1.88996 1.87963 1.89316 1.94444 1.92824 1.94093 1.88618 1.88019 1.88150 1.90648 1.90958 2.01563 1.87317 1.87454 1.87923 1.01725 3.12949 -1.08811 2.88856 -1.21765 0.85896 -1.11077 1.06619 -3.14038 -1.05902 -3.10481 1.05540 2.95136 0.90557 -1.21741 -3.00680 -0.88197 1.16293 1.12994 -3.02842 -0.98352 -0.88893 1.23591 -3.00238 1.05699 -0.95739 -3.13455 -3.06809 1.20072 -0.97644 -1.07159 -3.08596 1.02006 3.08358 -1.06972 0.96209 0.94766 3.07755 -1.17382 -1.07561 1.05427 3.08608 -0.96312 -3.07187 1.11341 1.10984 -0.99891 -3.09682 -3.00364 1.17079 -0.92712 1.15077 -0.94034 -3.03858 -0.94867 -3.03978 1.14516 3.13761 1.04650 -1.05174 -1.13185 2.94479 0.87699 3.00953 0.80298 -1.26482 1.00107 -1.20548 3.00991 0.92789 -1.16890 3.02567 3.08927 0.99248 -1.09613 -1.12817 3.05822 0.96961 -0.00001 0.00003 0.00008 0.00008 0.00003 -0.00007 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00004 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00001 -0.00005 -0.00004 -0.00002 -0.00010 0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00006 0.00009 -0.00007 0.00011 0.00005 -0.00019 -0.00003 -0.00001 -0.00002 -0.00015 0.00003 0.00005 0.00004 0.00007 -0.00002 0.00001 0.00002 0.00000 0.00007 -0.00004 0.00003 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00006 -0.00008 0.00006 -0.00011 -0.00002 -0.00020 -0.00045 -0.00008 -0.00004 0.00011 0.00010 -0.00010 -0.00010 -0.00007 0.00005 -0.00001 0.00003 0.00010 0.00007 0.00002 -0.00022 -0.00005 -0.00014 0.00003 0.00014 -0.00006 0.00008 0.00012 0.00000 -0.00006 -0.00002 -0.00001 -0.00005 0.00010 -0.00036 -0.00011 0.00028 0.00012 -0.00003 -0.00009 -0.00002 -0.00012 0.00001 0.00019 0.00003 -0.00012 0.00016 -0.00016 0.00011 -0.00001 0.00003 -0.00014 -0.00021 0.00002 -0.00010 0.00033 0.00011 -0.00022 0.00004 -0.00010 0.00013 -0.00013 0.00030 -0.00006 0.00000 0.00003 0.00077 0.00096 0.00064 0.00021 0.00040 0.00008 0.00033 0.00028 -0.00008 0.00091 0.00086 0.00051 0.00000 0.00010 -0.00009 -0.00003 0.00007 -0.00012 -0.00009 0.00001 -0.00018 -0.00078 -0.00065 -0.00081 -0.00064 -0.00052 -0.00068 -0.00067 -0.00054 -0.00070 -0.00022 -0.00016 -0.00025 -0.00030 -0.00024 -0.00033 -0.00008 -0.00002 -0.00011 -0.00014 -0.00008 -0.00003 -0.00022 -0.00016 -0.00011 -0.00013 -0.00007 -0.00003 -0.00015 -0.00032 -0.00036 -0.00007 -0.00023 -0.00027 -0.00026 -0.00042 -0.00046 -0.00108 -0.00088 -0.00108 -0.00114 -0.00095 -0.00115 -0.00107 -0.00088 -0.00108 0.00081 0.00117 0.00115 0.00089 0.00125 0.00123 0.00119 0.00154 0.00152 0.00002 -0.00001 0.00037 0.00020 0.00004 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00001 0.00011 -0.00006 -0.00021 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00005 0.00000 -0.00007 0.00002 -0.00007 0.00000 -0.00006 -0.00010 0.00012 -0.00014 -0.00005 -0.00016 0.00012 0.00015 -0.00010 0.00001 -0.00011 -0.00009 0.00005 -0.00002 0.00005 -0.00014 0.00010 -0.00004 0.00000 -0.00001 0.00000 0.00015 -0.00016 0.00002 -0.00012 0.00003 0.00007 0.00015 -0.00003 -0.00009 -0.00023 0.00005 0.00005 -0.00001 -0.00005 0.00019 0.00000 0.00006 -0.00011 0.00000 0.00004 0.00000 -0.00003 0.00001 -0.00011 0.00005 0.00004 0.00004 -0.00008 -0.00013 0.00008 0.00002 0.00011 0.00000 0.00004 -0.00019 -0.00016 0.00010 0.00011 0.00011 -0.00030 -0.00012 -0.00011 -0.00096 -0.00112 -0.00082 -0.00138 -0.00154 -0.00124 -0.00097 -0.00101 -0.00090 -0.00059 -0.00063 -0.00052 0.00013 -0.00004 -0.00007 -0.00009 -0.00025 -0.00029 -0.00001 -0.00017 -0.00021 -0.00021 -0.00029 -0.00031 0.00008 0.00000 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-0.00009 0.00005 -0.00023 0.00001 0.00023 0.00004 -0.00015 0.00017 -0.00027 0.00016 0.00003 0.00008 -0.00022 -0.00033 0.00010 -0.00008 0.00044 0.00011 -0.00017 -0.00015 -0.00025 0.00023 -0.00002 0.00041 -0.00036 -0.00013 -0.00008 -0.00019 -0.00016 -0.00018 -0.00117 -0.00114 -0.00116 -0.00064 -0.00073 -0.00098 0.00032 0.00023 -0.00001 0.00013 0.00006 -0.00016 -0.00012 -0.00018 -0.00040 -0.00010 -0.00016 -0.00039 -0.00099 -0.00094 -0.00112 -0.00057 -0.00052 -0.00070 -0.00075 -0.00070 -0.00088 -0.00089 -0.00070 -0.00084 -0.00088 -0.00069 -0.00083 -0.00058 -0.00039 -0.00054 -0.00040 -0.00038 -0.00031 -0.00041 -0.00039 -0.00032 -0.00040 -0.00038 -0.00031 -0.00032 -0.00054 -0.00057 -0.00014 -0.00036 -0.00039 -0.00043 -0.00064 -0.00068 -0.00203 -0.00173 -0.00213 -0.00216 -0.00186 -0.00226 -0.00205 -0.00175 -0.00215 0.00075 0.00122 0.00123 0.00055 0.00102 0.00103 0.00090 0.00137 0.00139 2.81965 1.87508 2.80621 2.78449 1.94561 2.91622 2.93955 2.09762 2.10345 2.91675 2.08869 2.09512 2.90683 2.92276 2.92866 2.09722 2.10253 2.93818 2.09901 2.08280 2.08815 2.08612 2.09347 2.08664 2.08975 2.08950 2.09339 2.09081 2.09051 2.08820 2.11162 1.88552 2.03610 1.94000 1.96348 2.01232 1.91696 1.90150 1.89460 1.88168 1.84966 1.96438 1.92117 1.91487 1.90149 1.89634 1.86263 1.91349 1.81416 1.90067 1.97177 1.92293 1.93692 1.98111 1.91917 1.91436 1.89773 1.89378 1.85313 1.90750 1.98758 1.85287 1.93690 1.88550 1.88898 1.92868 1.93371 1.91809 1.90106 1.88336 1.89792 1.93770 1.91911 1.94244 1.89012 1.87966 1.89324 1.94422 1.92791 1.94103 1.88610 1.88063 1.88161 1.90631 1.90943 2.01538 1.87340 1.87451 1.87965 1.01689 3.12936 -1.08818 2.88838 -1.21781 0.85877 -1.11194 1.06505 -3.14155 -1.05966 -3.10554 1.05443 2.95168 0.90580 -1.21742 -3.00668 -0.88191 1.16277 1.12982 -3.02860 -0.98392 -0.88903 1.23574 -3.00277 1.05600 -0.95833 -3.13567 -3.06866 1.20020 -0.97714 -1.07233 -3.08666 1.01918 3.08269 -1.07042 0.96125 0.94679 3.07687 -1.17465 -1.07620 1.05388 3.08554 -0.96352 -3.07225 1.11310 1.10943 -0.99930 -3.09714 -3.00404 1.17041 -0.92743 1.15045 -0.94088 -3.03915 -0.94881 -3.04014 1.14477 3.13719 1.04586 -1.05242 -1.13388 2.94306 0.87487 3.00737 0.80112 -1.26708 0.99902 -1.20722 3.00776 0.92865 -1.16768 3.02691 3.08983 0.99350 -1.09510 -1.12726 3.05959 0.97100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000022 0.008482 0.002077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.260099e-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 R29 R30 R31 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 29 7 11 28 4 5 12 13 6 14 15 8 9 7 16 17 10 18 19 20 21 22 23 24 25 26 27 30 31 32 1.4921 0.9922 1.4848 1.4733 1.0295 1.5433 1.5556 1.11 1.1131 1.5436 1.1052 1.1087 1.5381 1.5467 1.5499 1.1098 1.1126 1.5548 1.1107 1.1022 1.105 1.104 1.1078 1.1042 1.1058 1.1058 1.1077 1.1065 1.1062 1.1051 1.1175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 5 7 7 11 4 4 4 5 5 12 3 3 3 6 6 14 1 1 1 3 3 8 4 4 4 7 7 16 2 2 2 6 6 10 5 5 5 19 19 20 5 5 5 22 22 23 7 7 7 25 25 26 2 2 2 30 30 31 1 2 2 2 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 29 11 28 28 5 12 13 12 13 13 6 14 15 14 15 15 3 8 9 8 9 9 7 16 17 16 17 17 6 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 30 31 32 31 32 32 108.0372 116.6932 111.1613 112.5107 115.2844 109.8193 108.9594 108.5576 107.8228 105.9794 112.5481 110.074 109.7052 108.9517 108.6456 106.7361 109.6382 103.9521 108.8988 112.9573 110.1884 110.9713 113.5094 109.9586 109.6844 108.7243 108.508 106.1842 109.2994 113.8976 106.1648 110.9604 108.0265 108.2213 110.5106 110.7907 109.9117 108.9221 107.8955 108.7403 111.0309 109.9468 111.309 108.2867 107.6951 108.4702 111.4082 110.48 111.2071 108.0702 107.7269 107.802 109.2335 109.4109 115.4873 107.3245 107.403 107.6722 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 29 29 29 11 11 11 28 28 28 7 7 7 28 28 28 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 4 4 4 16 16 16 17 17 17 2 2 2 6 6 6 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 3 8 9 6 10 18 6 10 18 30 31 32 30 31 32 6 14 15 6 14 15 6 14 15 1 8 9 1 8 9 1 8 9 7 16 17 7 16 17 7 16 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 10 18 2 10 18 2 10 18 25 26 27 25 26 27 25 26 58.284 179.3066 -62.344 165.5026 -69.7665 49.2146 -63.6426 61.0883 -179.9306 -60.6772 -177.8923 60.4702 169.1003 51.8851 -69.7523 -172.2771 -50.5332 66.6309 64.7405 -173.5156 -56.3515 -50.9317 70.8122 -172.0237 60.5609 -54.8543 -179.5965 -175.7887 68.7961 -55.946 -61.3975 -176.8127 58.4451 176.676 -61.2904 55.1237 54.2971 176.3307 -67.2552 -61.6282 60.4053 176.8195 -55.1827 -176.0053 63.7936 63.589 -57.2336 -177.4347 -172.0961 67.0813 -53.1198 65.9343 -53.8777 -174.0979 -54.3548 -174.1668 65.613 179.772 59.96 -60.2602 -64.8499 168.7241 50.2479 172.4332 46.0072 -72.469 57.3572 -69.0688 172.455 53.1644 -66.9731 173.3584 177.0024 56.8648 -62.8037 -64.6393 175.2232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 138.1024 AuxInfo=1/0/N:10,8,9,11,4,6,3,7,5,2,1/E:(2,3)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5;s5;s7;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.095740 0.000000 2.398698 4.359969 0.000000 2.919394 2.960245 1.531883 0.000000 1.434169 5.364368 1.542440 2.599915 0.000000 4.313600 2.472322 2.527074 1.535076 3.938841 0.000000 5.291845 1.463479 3.912214 2.563694 5.159506 1.537966 0.000000 2.392473 5.883000 2.554646 3.149274 1.529869 4.561009 5.585474 0.000000 2.375523 6.686384 2.550424 3.939728 1.529170 5.067591 6.433715 2.510090 0.000000 6.639922 2.444949 5.045157 3.904542 6.436525 2.520869 1.528332 6.954109 7.574430 0.000000 6.359055 1.454289 5.757672 4.295326 6.696631 3.768402 2.400364 7.057784 8.072474 2.862323 0.000000 3.349559 4.961475 1.097571 2.160612 2.167750 2.755192 4.207212 2.798206 2.825374 5.174720 6.314279 0.000000 2.672808 4.459592 1.098637 2.136807 2.156804 2.699808 4.126394 3.484963 2.706175 5.068211 5.910875 1.759746 0.000000 2.554610 2.597641 2.154929 1.095006 2.810630 2.171297 2.786025 3.469407 4.182145 4.189150 3.916696 3.060839 2.490513 0.000000 3.316387 3.316222 2.169762 1.095406 2.879184 2.155506 2.808796 2.853031 4.318300 4.222648 4.431078 2.507991 3.054151 1.765089 0.000000 4.912450 3.411836 2.767001 2.159973 4.230576 1.097388 2.164676 4.699558 5.225765 2.760820 4.557247 2.540376 3.050948 3.070035 2.480000 0.000000 4.433167 2.771334 2.717755 2.159802 4.165284 1.098285 2.166557 5.092817 5.077733 2.720217 4.118225 3.035382 2.426293 2.534308 3.058882 1.760733 0.000000 5.563357 2.101705 4.219900 2.807325 5.336577 2.139627 1.097776 5.456070 6.699334 2.151091 2.637931 4.398876 4.681992 3.146654 2.607235 2.445493 3.050486 0.000000 2.627502 5.279656 2.847714 2.866501 2.183633 4.304754 5.066447 1.094929 3.469717 6.513138 6.321732 3.208544 3.847837 3.075869 2.297897 4.542299 4.993103 4.804205 0.000000 3.357881 6.345309 2.814093 3.508525 2.182600 4.709764 5.801743 1.094566 2.832552 7.061646 7.514543 2.612614 3.791608 4.101024 3.104847 4.589618 5.300356 5.588338 1.780124 0.000000 2.674718 6.761703 3.506399 4.146902 2.174602 5.605525 6.590184 1.096314 2.709649 7.992939 7.896377 3.795945 4.312541 4.298363 3.860355 5.789328 6.088855 6.451300 1.747861 1.776248 0.000000 2.639747 6.698994 2.789087 4.188325 2.177663 5.131961 6.526725 3.471701 1.096049 7.553082 8.123305 3.175949 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6.329368 6.882841 2.793712 2.095721 5.297169 4.434687 3.034473 4.114535 3.690335 2.494812 2.966248 5.788076 6.797170 7.216327 6.760639 7.651853 7.421650 3.099172 2.712055 3.821030 0.000000 0.992204 5.216680 2.641126 3.314653 2.031673 4.431157 5.483003 3.262620 2.653497 6.802678 6.386185 3.631367 2.446705 2.899559 4.035187 5.120994 4.250435 5.841561 3.504288 4.154453 3.558602 2.549295 2.949065 3.687717 7.600714 6.788280 7.269929 5.148159 0.000000 6.325860 2.113808 5.842423 4.319129 6.578677 4.086894 2.786989 6.559421 8.078927 3.620572 1.106219 6.433529 6.214554 3.877464 4.222207 4.844407 4.639839 2.463226 5.641186 6.945447 7.370816 8.344751 8.697665 8.528688 3.308223 4.349490 4.374520 2.987933 6.569921 0.000000 6.401071 2.115225 6.247684 4.875176 6.955263 4.574497 3.449311 7.244845 8.376244 4.164738 1.105113 7.016738 6.337406 4.181711 5.145989 5.520473 4.722270 3.665364 6.413928 7.812533 7.990045 8.448461 8.961387 8.990880 3.863137 4.487538 5.168163 2.400275 6.415666 1.781312 0.000000 7.324696 2.199180 6.556095 5.103121 7.552179 4.349394 2.885982 7.806306 8.948923 2.980855 1.117485 7.092560 6.683503 4.770075 5.262404 5.034372 4.606553 3.069586 7.013693 8.151205 8.697731 9.025749 9.682932 9.383409 2.327686 3.447410 3.917964 2.602458 7.357996 1.792193 1.794390 0.000000 2.0476659 0.3913241 0.3622924 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= 151 151 151 151 151 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 5886 NPrTT= 28735 LenC2= 5465 LenP2D= 18216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.12D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -484.480660852997 -484.586353040453 -0.105692187457 -484.833762818443 -0.247409777989 -484.840010666095 -0.006247847653 -484.843953308300 -0.003942642204 -484.843991437153 -0.000038128853 -484.843996974314 -0.000005537161 -484.844142815013 -0.000145840699 -484.844142949589 -0.000000134577 -484.844142988857 -0.000000039268 -484.844143015088 -0.000000026231 -484.844143016005 -0.000000000918 -484.844143016053 -0.000000000048 -484.844143016050 0.000000000003 -484.844143016 14 4.829692635251e+02 -2.462368567072e+03 8.276991128880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491468. IVT= 89750 IEndB= 89750 NGot= 939524096 MDV= 871823341 LenX= 871823341 LenY= 871799796 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.67924131e-01 -8.58315008e-01 3.99635942e-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 30 31 32 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000950180 0.037077397 -0.006608655 0.009592654 0.008136839 -0.014190135 0.001549468 -0.005319758 -0.004766110 0.002573080 -0.003306513 0.002480960 0.001863847 -0.014418850 -0.006215603 0.002525098 0.008105253 -0.002480590 0.005377205 -0.013221317 0.010454287 -0.000621267 0.006961895 -0.001054505 0.003722005 -0.008374455 -0.001170394 -0.003841563 -0.016831117 -0.008774239 -0.003574825 0.020012938 0.007779247 0.001442735 -0.007660402 -0.002832664 0.001103930 -0.002877540 0.009076566 -0.002835993 0.005624614 0.000168153 -0.000273849 0.002710963 -0.007539490 -0.000989387 -0.006683471 -0.003133879 -0.001082775 -0.002260629 0.008753065 -0.000443536 0.005108006 -0.006256249 -0.006061692 0.001341675 -0.001198509 0.000199699 -0.005840563 -0.002039290 0.005783544 0.001832166 0.001344558 -0.002779710 -0.003447215 0.007402953 0.003123402 0.004224432 -0.003307581 0.002892502 -0.006884510 -0.001543821 -0.005653138 0.002590094 -0.001062720 0.000325470 0.000843696 0.007269341 0.000110346 -0.007913692 -0.001636428 0.004579253 -0.000745504 0.009829046 -0.003200909 -0.000343448 0.016113089 0.001194430 -0.002477915 -0.005314979 -0.001525465 0.008337669 0.000940092 -0.014124378 -0.004300742 -0.000485515 0.037077397 0.007296947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -484.857646508872 -484.857678227653 -0.000031718781 -484.857871933766 -0.000193706113 -484.857871718065 0.000000215701 -484.857872254766 -0.000000536701 -484.857872264241 -0.000000009475 -484.857872270529 -0.000000006289 -484.857872270665 -0.000000000135 -484.857872270695 -0.000000000030 -484.857872270704 -0.000000000009 -484.857872271 10 4.822479494812e+02 -2.442463398142e+03 8.182474824731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491468. IVT= 89750 IEndB= 89750 NGot= 939524096 MDV= 871823341 LenX= 871823341 LenY= 871799796 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O 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 -18.741579 -13.969425 -9.949000 -9.919454 -9.904584 -9.885485 -9.882834 -9.879522 -9.877116 -9.872374 -9.871742 -0.908770 -0.810889 -0.719252 -0.693435 -0.656713 -0.614518 -0.605146 -0.587654 -0.532539 -0.511609 -0.495405 -0.425248 -0.418975 -0.409186 -0.397124 -0.389104 -0.375007 -0.369105 -0.361220 -0.343126 -0.338069 -0.329695 -0.325992 -0.325132 -0.309864 -0.305591 -0.303335 -0.288748 -0.279792 -0.269409 -0.265993 -0.254208 -0.204072 -0.155940 0.050121 0.071388 0.096650 0.099675 0.107726 0.112566 0.116917 0.121272 0.128276 0.128947 0.131308 0.142307 0.155978 0.161435 0.164231 0.166841 0.175841 0.177603 0.185927 0.189303 0.192991 0.201307 0.204302 0.208903 0.219602 0.221166 0.231813 0.233027 0.243011 0.251147 0.268467 0.275352 0.282539 0.290429 0.297027 0.309986 0.317737 0.333199 0.339603 0.345670 0.358181 0.368849 0.381155 0.392353 0.405613 0.418461 0.427348 0.431595 0.435562 0.473428 0.482953 0.493121 0.509788 0.522285 0.544640 0.564269 0.585188 0.607101 0.685115 0.711048 0.741226 0.801406 0.807653 0.853322 0.858513 0.880189 0.902085 0.912859 0.948570 0.954417 0.988804 1.001006 1.014003 1.032539 1.046096 1.052971 1.061294 1.065825 1.074930 1.091652 1.109487 1.119724 1.144882 1.149865 1.161710 1.174411 1.193893 1.230025 1.252986 1.266843 1.305829 1.325838 1.354418 1.469206 1.513554 1.700442 22.473694 22.541620 22.579818 22.618582 22.642803 22.654089 22.657716 22.681375 22.710829 31.509887 41.534917 29.118446 22.049577 15.962406 15.960510 15.958771 15.957181 15.957325 15.955831 15.956596 15.957420 15.955731 2.486428 1.726717 1.475676 1.471125 1.408976 1.338854 1.388259 1.473699 1.444109 1.231522 1.540966 1.222762 1.074937 1.264759 1.083422 1.089073 1.026942 1.081132 1.143432 1.132353 1.049615 1.146618 1.134057 1.186334 1.237411 1.257511 1.205390 1.335210 1.337994 1.100100 1.463939 1.827095 2.245631 1.702134 1.301301 1.120600 1.259518 1.318056 1.102367 1.129670 1.272489 1.320969 1.157792 1.174491 1.268388 0.988585 0.872100 1.362787 0.993771 0.972632 1.238839 1.120382 1.155742 1.134402 1.165296 1.231695 1.302176 1.168832 1.239045 1.206455 1.270246 1.374084 1.434903 1.613840 1.450206 1.416364 1.380634 1.589122 1.374148 1.493734 1.482270 1.575766 1.289037 1.953169 1.839610 1.931331 1.872205 2.384454 2.297533 1.948995 1.913114 1.897598 1.960732 2.030554 1.966492 2.095179 2.306823 2.219985 2.035888 1.822139 2.046910 2.063182 2.346925 2.178112 2.426061 2.372025 2.625249 2.879609 2.910159 2.957756 3.059298 2.846598 3.079877 3.172610 2.873183 2.876083 2.896778 2.806123 2.739263 2.686371 2.641605 2.584409 2.804942 2.626348 2.625393 2.597999 2.615399 2.598896 2.672977 2.686724 2.738596 2.667078 2.652649 2.744664 2.732674 2.753949 2.869175 3.652706 2.880150 5.020987 57.416701 57.405730 57.405032 57.410098 57.394569 57.393492 57.379672 57.385224 57.376495 80.073384 105.849013 4.822479494812D+02 PT1192.500S 2017-04-29T19:23:15.000+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 30 31 32 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.440733 -0.274736 -0.482050 -0.351619 0.328237 -0.435266 -0.077260 -0.752813 -0.747354 -0.746017 -0.669096 0.200206 0.190927 0.245865 0.202432 0.200551 0.185873 0.220063 0.243648 0.203084 0.227261 0.199826 0.237940 0.210189 0.231777 0.204994 0.218620 0.235984 0.325316 0.226753 0.233822 0.203575 0.00000 -9.88548 -9.88283 -9.87952 -9.87712 -9.87237 -9.87174 -0.90877 -0.81089 -0.71925 -0.69343 -0.65671 -0.61452 -0.60515 -0.58765 -0.53254 -0.51161 -0.49540 -0.42525 -0.41897 -0.40919 -0.39712 -0.38910 -0.37501 -0.36911 -0.36122 -0.34313 -0.33807 -0.32970 -0.32599 -0.32513 -0.30986 -0.30559 -0.30333 -0.28875 -0.27979 -0.26941 -0.26599 -0.25421 -0.20407 -0.15594 0.05012 0.07139 0.09665 0.09967 0.10773 0.11257 0.11692 0.12127 0.12828 0.12895 0.13131 0.14231 0.15598 0.16143 0.16423 0.16684 0.17584 0.17760 0.18593 0.18930 0.19299 0.20131 0.20430 0.20890 0.21960 0.22117 0.23181 0.23303 0.24301 0.25115 0.26847 0.27535 0.28254 0.29043 0.29703 0.30999 0.31774 0.33320 0.33960 0.34567 0.35818 0.36885 0.38116 0.39235 0.40561 0.41846 0.42735 0.43160 0.43556 0.47343 0.48295 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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 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13239 0.85942 0.94633 0.92998 1.34289 1.07603 1.00688 0.54094 0.38492 0.23675 1.15934 0.83107 0.83216 0.74448 1.12996 0.98247 0.93385 0.37098 0.19835 0.12880 1.17433 0.81415 0.72387 0.63440 0.86696 0.88766 0.89673 0.04817 0.18513 0.22745 1.17426 0.81421 0.72202 0.61774 0.84630 0.91746 0.90182 0.02632 0.16974 0.15877 1.17456 0.81397 0.74538 0.47071 0.88505 0.73521 0.85305 -0.01158 -0.00982 0.03001 1.17432 0.81413 0.72407 0.63533 0.86187 0.89119 0.89587 0.04389 0.17792 0.19755 1.17441 0.81413 0.73173 0.55157 0.87122 0.79971 0.89740 0.02695 0.00558 0.16541 1.17423 0.81428 0.72635 0.69857 0.93382 0.91928 0.86337 0.25248 0.22045 0.13354 1.17427 0.81425 0.72640 0.69381 0.88688 0.91505 0.90447 0.17227 0.22619 0.22027 1.17427 0.81428 0.72508 0.68890 0.89702 0.89392 0.90920 0.19418 0.19932 0.22831 1.17429 0.81443 0.73367 0.67860 0.86534 0.88570 0.92309 0.15666 0.17461 0.22166 0.51299 0.29123 0.51335 0.29767 0.50794 0.24115 0.51549 0.29103 0.51365 0.29854 0.51306 0.30493 0.51727 0.28972 0.51069 0.24256 0.50998 0.29366 0.50978 0.26633 0.51090 0.28785 0.50876 0.25660 0.50961 0.27989 0.51135 0.26999 0.51017 0.28666 0.51009 0.27512 0.50598 0.25196 0.49205 0.18647 0.51286 0.26329 0.51283 0.26481 0.51224 0.30050 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 30 31 32 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.456544 -0.311458 -0.458851 -0.348618 0.313462 -0.416153 -0.038100 -0.736367 -0.733844 -0.724476 -0.628050 0.195783 0.188985 0.250906 0.193476 0.187810 0.182009 0.193007 0.246756 0.196364 0.223888 0.201247 0.234636 0.210502 0.218665 0.203164 0.214784 0.242059 0.321476 0.223853 0.222361 0.187266 0.00000 -4.19627177e-01 -7.75453496e-01 3.72146101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0666 -1.9710 0.9459 2.4325 -68.9269 -75.6787 -65.8046 -5.5729 0.3351 1.2870 1.2098 -5.5420 4.3322 -5.5729 0.3351 1.2870 -1.6599 2.2203 9.9029 -7.4514 0.8462 2.8135 5.2616 8.3483 -2.2424 0.2283 -3472.7336 -584.3355 -280.8147 -59.1993 -10.9517 -39.5148 22.3824 16.3468 21.6571 -697.9523 -605.2976 -136.9028 11.8059 -3.8218 3.3371 0 -484.8578723 2.845E-9 4.424E-5 0.899473,-4.120323,3.22085,-4.1433461,0.2491264,0.9568233 C01 [X(C9H21N1O1)] -0.4196272 -0.7754535 0.3721461 @ -0.000002610 0.000012206 -0.000045056 0.000116914 0.000053608 0.000105601 -0.000055240 0.000034455 -0.000035177 0.000030090 -0.000114329 0.000064686 -0.000004480 -0.000061796 0.000017992 -0.000012262 0.000085650 -0.000047753 0.000020645 -0.000159213 -0.000044895 0.000016161 0.000084484 -0.000066556 0.000038242 0.000022838 0.000035792 -0.000056230 -0.000036983 -0.000093263 -0.000173738 0.000102674 -0.000005961 0.000018377 0.000004207 0.000005107 0.000001469 0.000003804 -0.000017512 -0.000011193 0.000026374 -0.000003409 -0.000004394 0.000022990 -0.000009576 0.000003703 -0.000001748 0.000016468 0.000003591 -0.000008622 0.000002792 -0.000001955 0.000030832 -0.000006234 0.000006895 -0.000018763 0.000018242 -0.000000925 0.000004280 -0.000006341 -0.000012053 -0.000017975 0.000027641 -0.000013509 -0.000004329 -0.000020950 -0.000012463 -0.000021534 -0.000003124 -0.000019447 0.000000275 -0.000016255 0.000030970 0.000025893 0.000024905 0.000007854 0.000014880 0.000020948 0.000017668 0.000038990 0.000027778 -0.000026699 -0.000016549 0.000033831 -0.000003875 -0.000023478 0.000027962 0.000011151 -0.000016999 -0.000007449 0.000035933 -0.000048233 0.000001646 0.000051410 -0.000017892 -0.000001879 138.1024 AuxInfo=1/0/N:10,8,9,11,4,6,3,7,5,2,1/E:(2,3)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5;s5;s7;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000028255 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,8,9,11,4,6,3,7,5,2,1/E:(2,3)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5;s5;s7;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13441.inp" -scrdir="/scratch/" chk=000028255-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 000028255 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000244 0.000059 0.030978 0.011089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.429762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.1100839743 152 348 152 45 45 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 32 32 32 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 0 0 0 138.1024 AuxInfo=1/0/N:10,8,9,11,4,6,3,7,5,2,1/E:(2,3)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5;s5;s7;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.225250 0.000000 2.491251 4.433441 0.000000 3.061425 3.055757 1.543326 0.000000 1.492116 5.432233 1.555566 2.617712 0.000000 4.416121 2.475500 2.567375 1.543565 3.977733 0.000000 5.406869 1.484823 3.959643 2.587166 5.197104 1.549903 0.000000 2.387269 5.873233 2.579186 3.098429 1.538148 4.578325 5.557459 0.000000 2.472553 6.787992 2.544117 3.957294 1.546654 5.105837 6.482466 2.541833 0.000000 6.822443 2.548083 5.121167 3.943474 6.509262 2.558095 1.554842 6.934857 7.659570 0.000000 6.310461 1.473322 5.766457 4.305988 6.629311 3.830224 2.518093 6.861737 8.062521 3.188773 0.000000 3.441156 5.080437 1.110023 2.185336 2.179683 2.856621 4.306288 2.886036 2.733149 5.262187 6.406351 0.000000 2.724177 4.518207 1.113115 2.176504 2.172271 2.735539 4.185617 3.515261 2.743209 5.199868 5.941915 1.775238 0.000000 2.674326 2.670786 2.185031 1.105243 2.809413 2.170779 2.780815 3.310062 4.250533 4.270818 3.825994 3.099677 2.585673 0.000000 3.536400 3.477146 2.182850 1.108661 2.927030 2.169325 2.834816 2.828258 4.315223 4.184461 4.480320 2.496434 3.093027 1.776625 0.000000 5.064333 3.425497 2.830627 2.187175 4.321831 1.109806 2.176745 4.833938 5.267706 2.675110 4.669538 2.670416 3.074230 3.092214 2.508648 0.000000 4.484680 2.685584 2.778887 2.185732 4.205856 1.112598 2.175973 5.117065 5.154481 2.859171 4.136774 3.176944 2.479681 2.555267 3.092571 1.777040 0.000000 5.576634 2.087269 4.209087 2.739321 5.287136 2.168264 1.110722 5.331314 6.658228 2.175145 2.658480 4.475075 4.693214 2.976999 2.533778 2.571673 3.079971 0.000000 2.583164 5.214006 2.865009 2.797928 2.183756 4.297077 5.004255 1.102204 3.499261 6.456880 6.044442 3.331681 3.840601 2.817709 2.330395 4.689227 4.958250 4.652576 0.000000 3.375422 6.289687 2.820301 3.387764 2.189406 4.695971 5.718706 1.104992 2.856705 6.965380 7.293623 2.688884 3.839334 3.896061 2.924604 4.698057 5.337391 5.410488 1.796042 0.000000 2.649039 6.781421 3.529068 4.129658 2.177445 5.636293 6.585954 1.103966 2.730064 7.998474 7.705580 3.855222 4.334964 4.184356 3.885050 5.928161 6.114959 6.345122 1.783647 1.795436 0.000000 2.786469 6.831460 2.756251 4.225889 2.202103 5.153269 6.589606 3.510849 1.107841 7.664969 8.181063 3.012010 2.489090 4.475563 4.817656 5.344770 4.963467 6.941660 4.355092 3.860289 3.760741 0.000000 2.671070 7.536861 3.503833 4.786215 2.185578 6.053168 7.352137 2.787053 1.104237 8.609386 8.735215 3.773367 3.727072 4.918089 5.059344 6.285870 6.120976 7.467941 3.758392 3.235732 2.516843 1.792857 0.000000 3.444017 7.269530 2.850939 4.291374 2.204113 5.321492 6.746913 2.810926 1.105845 7.813930 8.560245 2.586051 3.180635 4.817219 4.496262 5.253333 5.464436 6.856847 3.850083 2.681090 3.071317 1.787440 1.793310 0.000000 7.592359 2.789335 6.077584 4.781994 7.389996 3.527763 2.212542 7.719013 8.619400 1.105759 2.885579 6.276924 6.189778 4.957091 4.923634 3.729942 3.839692 2.561059 7.127396 7.785494 8.757079 8.655648 9.528920 8.812373 0.000000 6.965865 2.879096 5.258341 4.282365 6.707117 2.786387 2.202232 7.355270 7.730793 1.107731 3.683484 5.427349 5.101051 4.574122 4.761806 2.930382 2.642032 3.100773 6.983126 7.435791 8.408196 7.576549 8.711734 7.922081 1.791548 0.000000 7.225149 3.496451 5.257352 4.210850 6.689398 2.844634 2.210548 7.019244 7.754659 1.106485 4.135864 5.165800 5.433401 4.772716 4.288137 2.512580 3.303407 2.499425 6.616762 6.874111 8.112725 7.815902 8.745060 7.751698 1.786640 1.789087 0.000000 5.350408 1.029525 4.604115 3.450190 5.651550 2.724959 2.090046 6.329368 6.882842 2.793712 2.095721 5.297169 4.434687 3.034474 4.114535 3.690335 2.494812 2.966248 5.788076 6.797171 7.216327 6.760639 7.651854 7.421650 3.099171 2.712054 3.821030 0.000000 0.992204 5.216679 2.641125 3.314653 2.031673 4.431156 5.483002 3.262620 2.653497 6.802677 6.386185 3.631367 2.446704 2.899559 4.035186 5.120993 4.250434 5.841560 3.504288 4.154453 3.558603 2.549294 2.949065 3.687717 7.600713 6.788279 7.269929 5.148159 0.000000 6.325860 2.113808 5.842422 4.319129 6.578677 4.086894 2.786989 6.559420 8.078927 3.620572 1.106219 6.433528 6.214554 3.877464 4.222207 4.844407 4.639839 2.463226 5.641185 6.945447 7.370816 8.344750 8.697665 8.528688 3.308222 4.349489 4.374519 2.987933 6.569921 0.000000 6.401071 2.115226 6.247683 4.875176 6.955264 4.574497 3.449311 7.244845 8.376245 4.164739 1.105114 7.016738 6.337406 4.181711 5.145989 5.520473 4.722270 3.665365 6.413928 7.812533 7.990045 8.448461 8.961387 8.990880 3.863138 4.487537 5.168163 2.400275 6.415665 1.781313 0.000000 7.324697 2.199181 6.556094 5.103121 7.552179 4.349394 2.885982 7.806306 8.948923 2.980855 1.117486 7.092560 6.683503 4.770075 5.262404 5.034372 4.606553 3.069586 7.013693 8.151205 8.697731 9.025749 9.682932 9.383409 2.327685 3.447410 3.917963 2.602458 7.357996 1.792193 1.794391 0.000000 C9H21NO 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 0 0 0 138.1024 AuxInfo=1/0/N:10,8,9,11,4,6,3,7,5,2,1/E:(2,3)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s2s6;s5;s5;s7;s2;s3;s3;s4;s4;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0476657 0.3913241 0.3622924 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= 5886 NPrTT= 28735 LenC2= 5465 LenP2D= 18216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.12D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 151 151 151 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -484.513017764023 -484.607897329363 -0.094879565340 -484.844296775690 -0.236399446327 -484.853195189385 -0.008898413694 -484.857767802341 -0.004572612957 -484.857829806597 -0.000062004256 -484.857835382970 -0.000005576373 -484.857878365566 -0.000042982595 -484.857878511728 -0.000000146162 -484.857878544157 -0.000000032429 -484.857878571448 -0.000000027291 -484.857878572498 -0.000000001050 -484.857878572542 -0.000000000044 -484.857878572549 -0.000000000006 -484.857878573 14 4.822478695225e+02 -2.442463207051e+03 8.182473749820e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491728. IVT= 90010 IEndB= 90010 NGot= 939524096 MDV= 871823081 LenX= 871823081 LenY= 871799536 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= 11628 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69410958. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.86D-15 1.01D-09 XBig12= 9.07D+01 2.06D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.86D-15 1.01D-09 XBig12= 8.50D+00 4.12D-01. 96 vectors produced by pass 2 Test12= 4.86D-15 1.01D-09 XBig12= 9.25D-03 1.03D-02. 96 vectors produced by pass 3 Test12= 4.86D-15 1.01D-09 XBig12= 1.08D-06 9.06D-05. 34 vectors produced by pass 4 Test12= 4.86D-15 1.01D-09 XBig12= 5.18D-11 6.25D-07. 3 vectors produced by pass 5 Test12= 4.86D-15 1.01D-09 XBig12= 1.69D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 421 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.192 2.306 104.804 -0.037 0.005 98.417 160.543 3.428 168.689 -0.555 -3.486 166.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.100S 2017-04-29T19:28:42.000+02:00 -18.74159 -13.96942 -9.94900 -9.91946 -9.90458 -9.88549 -9.88284 -9.87953 -9.87712 -9.87238 -9.87174 -0.90877 -0.81089 -0.71925 -0.69344 -0.65671 -0.61452 -0.60515 -0.58765 -0.53254 -0.51161 -0.49541 -0.42525 -0.41898 -0.40918 -0.39712 -0.38910 -0.37501 -0.36911 -0.36122 -0.34313 -0.33807 -0.32969 -0.32599 -0.32513 -0.30986 -0.30559 -0.30334 -0.28875 -0.27979 -0.26941 -0.26600 -0.25421 -0.20407 -0.15594 0.05012 0.07139 0.09665 0.09967 0.10773 0.11256 0.11691 0.12127 0.12827 0.12895 0.13131 0.14230 0.15598 0.16143 0.16423 0.16684 0.17584 0.17760 0.18593 0.18930 0.19299 0.20131 0.20430 0.20890 0.21960 0.22116 0.23181 0.23303 0.24301 0.25114 0.26847 0.27535 0.28254 0.29043 0.29702 0.30999 0.31773 0.33319 0.33960 0.34566 0.35818 0.36884 0.38115 0.39235 0.40561 0.41846 0.42734 0.43159 0.43555 0.47343 0.48295 0.49311 0.50979 0.52229 0.54465 0.56426 0.58518 0.60710 0.68510 0.71104 0.74123 0.80141 0.80765 0.85332 0.85851 0.88019 0.90209 0.91285 0.94857 0.95441 0.98881 1.00101 1.01401 1.03253 1.04610 1.05297 1.06129 1.06582 1.07492 1.09165 1.10949 1.11972 1.14488 1.14986 1.16171 1.17441 1.19389 1.23003 1.25299 1.26684 1.30582 1.32583 1.35441 1.46920 1.51355 1.70045 22.47369 22.54162 22.57982 22.61858 22.64280 22.65409 22.65771 22.68137 22.71082 31.50989 41.53491 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 30 31 32 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.456545 -0.311487 -0.459010 -0.348479 0.313602 -0.416309 -0.038105 -0.736447 -0.733894 -0.724428 -0.627995 0.195810 0.189008 0.250886 0.193459 0.187837 0.182051 0.193023 0.246746 0.196375 0.223893 0.201261 0.234650 0.210507 0.218652 0.203155 0.214776 0.242071 0.321490 0.223837 0.222355 0.187256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.135055 -0.069416 -0.074193 0.095866 0.313602 -0.046422 0.154918 -0.069433 -0.087476 -0.087845 0.005453 0.00000 4.25063383e-01 -7.90387888e-01 -3.32435767e-01 1.26192164e+02 2.30551633e+00 1.04803776e+02 -3.67639366e-02 4.67283119e-03 9.84172609e+01 -2.0182 -0.0007 -0.0006 -0.0001 12.1881 22.8796 32.0075 49.4269 66.1969 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 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|A|A|A|A|A|A|A|A|A 31.0307 49.3037 66.1727 99.8441 120.6712 143.2222 186.9061 199.9403 214.3357 225.6430 238.7532 244.6936 268.9220 304.4788 328.1510 339.5348 385.1620 403.6911 437.2581 451.8024 513.8804 532.4295 622.2870 740.9139 749.9612 809.2069 843.2994 877.7905 909.5412 918.9010 932.9539 969.9833 987.0283 1014.0561 1042.8581 1071.1993 1075.7242 1080.3334 1099.8564 1123.2593 1130.4088 1159.1442 1184.6802 1212.8958 1224.2027 1248.3129 1266.8918 1288.4084 1305.3751 1333.8540 1340.3135 1347.8283 1360.2899 1375.0251 1376.0379 1393.0248 1432.3389 1440.0081 1447.3556 1458.0396 1460.5252 1465.0762 1465.4784 1472.0725 1473.2369 1482.0616 1486.3354 1488.3333 1495.0792 2874.7627 2935.8750 2942.4491 2964.6843 2968.3183 2968.4841 2979.0627 2993.4780 2997.7684 3004.2096 3009.4312 3058.9310 3060.1899 3063.5229 3067.4583 3069.0665 3083.9926 3091.7198 3103.2345 3436.9851 3541.0827 3.0753 3.6668 2.3080 2.1911 2.6312 1.7558 1.4196 1.2468 1.3070 1.7143 1.2607 1.6884 2.2528 1.1392 2.6042 2.2605 2.4934 2.1905 2.6663 2.2133 2.7690 2.9483 1.6975 3.5263 1.1955 1.5146 1.7467 2.2034 1.7922 1.6031 1.6245 1.4833 1.5971 2.2663 1.3583 2.2584 1.6374 1.9798 1.6502 1.5209 1.9344 2.3513 2.4336 2.0182 2.0023 1.4044 1.3861 1.1257 1.3107 1.3283 1.5508 1.5672 1.5553 1.2813 1.2358 1.2664 1.1304 1.1703 1.0650 1.0748 1.0624 1.0650 1.0638 1.0740 1.0919 1.0573 1.0877 1.0554 1.0414 1.0558 1.0623 1.0625 1.0402 1.0372 1.0767 1.0668 1.0394 1.0908 1.0947 1.0745 1.0987 1.0986 1.0996 1.0992 1.0994 1.0998 1.0993 1.0994 1.0740 1.0656 0.0017 0.0053 0.0060 0.0129 0.0226 0.0212 0.0292 0.0294 0.0354 0.0514 0.0423 0.0596 0.0960 0.0622 0.1652 0.1535 0.2179 0.2103 0.3004 0.2662 0.4308 0.4924 0.3873 1.1405 0.3962 0.5843 0.7319 1.0003 0.8735 0.7975 0.8331 0.8222 0.9167 1.3731 0.8703 1.5269 1.1164 1.3614 1.1762 1.1306 1.4563 1.8614 2.0123 1.7493 1.7680 1.2894 1.3107 1.1010 1.3159 1.3923 1.6414 1.6775 1.6956 1.4273 1.3786 1.4479 1.3664 1.4299 1.3144 1.3462 1.3353 1.3468 1.3461 1.3713 1.3962 1.3683 1.4158 1.3775 1.3715 5.1407 5.3950 5.4202 5.3865 5.3842 5.5903 5.5783 5.4874 5.7755 5.8209 5.7338 6.0572 6.0616 6.0805 6.0938 6.1012 6.1632 6.1909 6.2378 7.4748 7.8724 0.3371 0.2381 0.9895 2.2905 1.0686 0.4670 2.7482 1.7983 1.0415 0.7675 3.6622 3.1819 15.1182 94.9687 23.2635 47.0894 2.5459 0.9704 10.9171 14.8234 2.8618 1.5942 112.3785 5.6147 10.5472 4.1199 11.1740 17.6430 11.7859 1.4967 6.6911 0.2857 4.7140 1.3083 5.9749 0.6777 21.4864 4.4787 14.1352 36.3241 9.3480 29.4502 66.9124 8.8679 11.2866 41.9749 13.8802 3.5164 10.5988 6.6133 7.1050 7.9533 3.3453 36.7350 16.9900 22.6596 1.6297 23.0637 0.4151 2.6157 0.8696 7.1803 6.1732 5.7283 1.1333 9.7587 16.3241 10.2363 15.4297 150.1631 14.6254 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