Gaussian 09 GINC-KIMIK2065 CBGUSER 000100836 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,10,9,8,6,4,2,3,5,7,1/CRV:3.2,4.2,5.3,6.3/rA:33OCCCCCCC3C3C2CC2CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s9;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10464.inp" -scrdir="/scratch/" chk=000100836.chk nprocshared=4 mem=3GB #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 000100836 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 16 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 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 R32 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 11 13 13 13 7 27 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 24 25 9 26 10 28 12 12 13 29 30 31 32 33 1.4213 0.9724 1.5302 1.5334 1.0966 1.0972 1.528 1.0966 1.0967 1.5325 1.0978 1.0975 1.523 1.0972 1.0972 1.5017 1.097 1.0967 1.0947 1.0944 1.3401 1.088 1.4202 1.0851 1.2009 1.468 1.5193 1.0956 1.0957 1.0955 1.0955 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 6 6 9 8 8 10 12 12 12 13 13 29 11 11 11 31 31 32 1 2 2 2 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 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 27 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 26 26 10 28 28 13 29 30 29 30 30 31 32 33 32 33 33 107.5286 113.4245 108.8711 109.1703 109.5133 108.8371 106.8133 111.1871 109.3864 109.6123 109.7587 109.6147 107.1948 115.4348 108.8891 108.6652 109.2516 107.9466 106.2642 111.6395 110.1588 110.3253 109.5025 109.1829 105.8618 113.0222 109.1457 108.8253 110.8605 108.1856 106.5745 109.8248 108.4634 107.9466 111.3568 110.8686 108.2798 123.5735 116.5105 119.9141 121.654 120.5069 117.8388 111.2502 109.79 109.7862 109.3949 109.3901 107.137 111.1786 111.1778 110.3286 107.8186 108.111 108.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 A58 A59 9 10 9 10 10 12 10 12 12 11 12 11 21 1 21 1 -1 -1 -2 -2 180.2365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9283 179.7648 180.0072 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 27 27 27 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 6 6 26 26 8 8 8 28 28 28 12 12 12 29 29 29 30 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 24 25 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 9 26 9 26 9 26 10 28 10 28 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -60.0895 61.8143 178.9264 179.0622 -59.5547 57.7085 -58.7433 62.6398 179.903 57.5179 178.901 -63.8358 -176.4786 60.2496 -55.0928 61.6845 -61.5874 -176.9298 -54.748 -178.0199 66.6377 178.2161 -59.8971 56.6203 57.0509 178.9377 -64.5449 -60.4316 61.4552 177.9726 -62.5649 61.2899 177.2272 60.5153 -175.63 -59.6926 175.6626 -60.4827 55.4547 -179.8149 60.0235 -60.6072 57.9207 -62.241 177.1283 -57.5606 -177.7222 61.6471 119.8427 -60.6723 -3.0646 176.4204 -119.5844 59.9006 179.9042 -0.3086 0.4358 -179.7769 -91.4861 147.3255 29.78 88.611 -32.5774 -150.1229 -60.0713 60.0641 179.9909 61.3977 -178.4669 -58.5401 178.4677 -61.3969 58.5298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5947 LenP2D= 19154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.36D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00247 0.00330 0.00365 0.00383 0.00462 0.00510 0.00650 0.01145 0.01217 0.01622 0.02854 0.02869 0.03307 0.03423 0.03466 0.03501 0.03585 0.03939 0.04065 0.04733 0.04801 0.04816 0.04872 0.04929 0.05144 0.05455 0.05681 0.05709 0.06014 0.06361 0.07030 0.08373 0.08403 0.08411 0.08444 0.09449 0.10588 0.12032 0.12228 0.12254 0.12264 0.12289 0.12922 0.13159 0.14080 0.15438 0.15984 0.16000 0.16019 0.16042 0.16804 0.20561 0.21773 0.21931 0.21946 0.21972 0.22012 0.22223 0.22621 0.23187 0.28993 0.29139 0.29421 0.29862 0.30135 0.30736 0.32242 0.33858 0.33919 0.33960 0.33999 0.34007 0.34012 0.34049 0.34060 0.34066 0.34108 0.34132 0.34183 0.34187 0.34213 0.34261 0.34377 0.34651 0.35010 0.35249 0.35921 0.41306 0.43164 0.52559 0.57585 1.03069 RFO step: Lambda=-3.63357659D-07. 1 2 3 0.00200484 0.00000336 0.00000000 0.00000233 0.00000058 0.00000058 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 R32 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 A59 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 2.78411 1.87211 2.92066 2.91739 2.09419 2.09842 2.92120 2.09772 2.09887 2.94206 2.09702 2.09567 2.90889 2.10014 2.09252 2.85620 2.09392 2.09840 2.10252 2.08530 2.58587 2.07954 2.70633 2.08126 2.34261 2.78609 2.93652 2.09411 2.09408 2.08550 2.08544 2.08831 1.89562 1.97329 1.91058 1.90869 1.90840 1.90524 1.85381 1.97184 1.90584 1.90895 1.90645 1.91302 1.85400 1.97850 1.90942 1.91112 1.90454 1.89872 1.85763 1.96637 1.90694 1.91906 1.90925 1.89681 1.86250 1.97338 1.91180 1.88724 1.91855 1.90493 1.86451 1.97066 1.93230 1.81716 1.92270 1.92976 1.88722 2.17622 2.03495 2.07200 2.18798 2.06427 2.03093 1.97423 1.90801 1.90720 1.90761 1.90782 1.85519 1.93274 1.93279 1.92493 1.88558 1.89322 1.89337 3.14450 3.15348 3.08341 3.16223 -1.02923 1.13579 -3.12310 -3.13586 -1.01062 1.01143 -1.00372 1.12152 -3.13961 1.02061 -3.13733 -1.11529 3.12600 0.99610 -1.03353 0.99264 -1.13726 3.11630 -1.02853 3.12475 1.09512 3.13724 -1.02002 1.01860 1.01234 3.13827 -1.10630 -1.01233 1.11360 -3.13097 -1.15326 0.99291 3.01869 0.97936 3.12553 -1.13188 2.99936 -1.13766 0.88812 -3.10380 1.00910 -1.07588 1.05476 -1.11552 3.08268 -0.97256 3.14034 1.05536 2.12375 -1.01141 -0.01866 3.12936 -2.05825 1.08977 -3.13729 0.00238 -0.00226 3.13742 -1.60301 2.55697 0.52913 1.53994 -0.58327 -2.61111 -1.04846 1.04291 3.13892 1.08167 -3.11015 -1.01413 3.10549 -1.08633 1.00969 0.00001 0.00005 0.00002 0.00006 0.00004 0.00004 -0.00001 0.00003 0.00003 -0.00006 0.00006 0.00005 -0.00001 0.00008 0.00008 0.00004 0.00006 0.00005 0.00005 0.00007 0.00001 0.00005 0.00009 0.00003 0.00026 0.00008 -0.00004 0.00003 0.00003 0.00005 0.00005 0.00006 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00007 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00007 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00006 0.00004 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00023 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00008 0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00025 0.00013 0.00008 0.00006 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00007 0.00067 -0.00002 0.00040 0.00030 0.00045 0.00039 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00040 -0.00034 -0.00040 -0.00039 -0.00034 -0.00039 -0.00041 -0.00035 -0.00041 0.00022 0.00021 0.00019 0.00022 0.00021 0.00020 0.00023 0.00022 0.00020 -0.00023 -0.00024 -0.00025 -0.00027 -0.00028 -0.00029 -0.00024 -0.00025 -0.00026 0.00013 0.00006 -0.00015 0.00016 0.00009 -0.00012 0.00011 0.00004 -0.00018 0.00032 0.00031 0.00033 0.00032 0.00031 0.00029 -0.00003 -0.00001 -0.00002 0.00000 0.00014 0.00019 -0.00006 -0.00023 -0.00018 -0.00044 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 0.00030 0.00007 0.00004 0.00018 0.00008 0.00007 0.00002 0.00004 0.00005 -0.00018 0.00013 0.00008 -0.00014 0.00019 0.00016 0.00010 0.00013 0.00010 0.00004 0.00015 -0.00002 0.00009 0.00020 0.00004 0.00015 0.00015 -0.00011 0.00004 0.00005 0.00010 0.00011 0.00013 0.00015 -0.00006 -0.00003 0.00003 -0.00007 0.00011 0.00003 -0.00029 0.00003 0.00018 -0.00008 0.00006 0.00013 -0.00016 0.00007 0.00006 0.00009 0.00008 -0.00013 0.00001 -0.00005 0.00002 0.00014 -0.00013 0.00001 0.00000 0.00028 0.00008 0.00002 -0.00028 -0.00011 -0.00022 -0.00028 0.00022 -0.00011 0.00025 0.00019 0.00003 -0.00022 0.00019 -0.00023 0.00015 0.00008 -0.00008 0.00008 0.00009 -0.00007 -0.00009 0.00008 -0.00005 -0.00009 0.00016 0.00004 -0.00003 -0.00002 0.00011 -0.00032 0.00043 -0.00017 0.00471 0.00418 0.00439 -0.00025 -0.00052 -0.00025 -0.00040 -0.00067 -0.00040 -0.00037 -0.00064 -0.00037 -0.00134 -0.00140 -0.00131 -0.00121 -0.00127 -0.00118 -0.00127 -0.00133 -0.00124 0.00094 0.00109 0.00108 0.00114 0.00130 0.00129 0.00100 0.00115 0.00115 0.00037 0.00061 0.00067 0.00041 0.00065 0.00071 0.00035 0.00058 0.00065 -0.00011 0.00051 0.00019 -0.00015 0.00047 0.00015 -0.00016 0.00045 0.00013 0.00338 0.00364 0.00300 0.00326 0.00328 0.00355 0.00041 -0.00034 0.00014 -0.00061 -0.00182 -0.00182 -0.00190 -0.00096 -0.00096 -0.00104 -0.00029 -0.00034 -0.00033 -0.00029 -0.00034 -0.00032 -0.00029 -0.00034 -0.00032 0.00034 0.00008 0.00002 0.00018 0.00009 0.00008 0.00000 0.00005 0.00007 -0.00018 0.00015 0.00009 -0.00015 0.00021 0.00017 0.00009 0.00015 0.00010 0.00004 0.00014 -0.00002 0.00011 0.00018 0.00006 0.00015 0.00013 -0.00007 0.00004 0.00006 0.00011 0.00011 0.00014 -0.00008 -0.00008 -0.00002 0.00002 -0.00007 0.00012 0.00004 -0.00031 0.00004 0.00020 -0.00008 0.00005 0.00012 -0.00025 0.00008 0.00010 0.00008 0.00010 -0.00012 -0.00004 -0.00007 -0.00001 0.00017 -0.00007 0.00001 -0.00002 0.00028 0.00006 0.00003 -0.00025 -0.00011 -0.00026 -0.00028 -0.00003 0.00002 0.00033 0.00025 0.00002 -0.00021 0.00019 -0.00015 0.00011 0.00004 -0.00005 0.00007 0.00009 -0.00007 -0.00009 0.00006 -0.00006 -0.00011 0.00014 0.00005 -0.00001 -0.00001 0.00018 0.00034 0.00041 0.00023 0.00501 0.00463 0.00478 -0.00023 -0.00051 -0.00023 -0.00039 -0.00067 -0.00039 -0.00034 -0.00062 -0.00034 -0.00174 -0.00174 -0.00170 -0.00161 -0.00161 -0.00157 -0.00168 -0.00168 -0.00164 0.00115 0.00130 0.00127 0.00136 0.00151 0.00148 0.00123 0.00138 0.00135 0.00014 0.00037 0.00042 0.00014 0.00037 0.00043 0.00010 0.00033 0.00039 0.00003 0.00057 0.00004 0.00002 0.00056 0.00003 -0.00005 0.00049 -0.00004 0.00370 0.00395 0.00333 0.00358 0.00359 0.00384 0.00037 -0.00035 0.00012 -0.00061 -0.00168 -0.00162 -0.00196 -0.00120 -0.00114 -0.00148 -0.00032 -0.00037 -0.00036 -0.00032 -0.00037 -0.00035 -0.00034 -0.00039 -0.00038 2.78445 1.87219 2.92068 2.91757 2.09428 2.09850 2.92120 2.09777 2.09895 2.94188 2.09717 2.09576 2.90875 2.10035 2.09269 2.85630 2.09407 2.09850 2.10257 2.08544 2.58585 2.07964 2.70651 2.08132 2.34276 2.78622 2.93645 2.09415 2.09414 2.08561 2.08556 2.08846 1.89554 1.97321 1.91056 1.90871 1.90833 1.90536 1.85385 1.97152 1.90588 1.90915 1.90637 1.91307 1.85413 1.97825 1.90951 1.91122 1.90462 1.89882 1.85751 1.96633 1.90688 1.91905 1.90942 1.89674 1.86252 1.97336 1.91208 1.88730 1.91858 1.90468 1.86440 1.97040 1.93202 1.81713 1.92272 1.93009 1.88748 2.17624 2.03473 2.07219 2.18783 2.06438 2.03097 1.97418 1.90808 1.90729 1.90755 1.90773 1.85524 1.93267 1.93268 1.92507 1.88563 1.89321 1.89336 3.14468 3.15382 3.08382 3.16246 -1.02422 1.14042 -3.11832 -3.13609 -1.01113 1.01120 -1.00411 1.12085 -3.14000 1.02026 -3.13796 -1.11563 3.12426 0.99436 -1.03523 0.99104 -1.13886 3.11472 -1.03021 3.12307 1.09348 3.13839 -1.01872 1.01987 1.01370 3.13977 -1.10481 -1.01110 1.11497 -3.12962 -1.15312 0.99328 3.01911 0.97950 3.12590 -1.13145 2.99946 -1.13733 0.88851 -3.10377 1.00968 -1.07584 1.05478 -1.11496 3.08271 -0.97262 3.14083 1.05531 2.12746 -1.00745 -0.01533 3.13294 -2.05466 1.09361 -3.13692 0.00203 -0.00214 3.13681 -1.60469 2.55534 0.52716 1.53874 -0.58441 -2.61259 -1.04878 1.04253 3.13857 1.08135 -3.11052 -1.01448 3.10515 -1.08672 1.00932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000034 0.007693 0.002005 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.987287e-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 R32 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 11 13 13 13 7 27 3 4 14 15 5 16 17 6 18 19 7 20 21 8 22 23 24 25 9 26 10 28 12 12 13 29 30 31 32 33 1.4733 0.9907 1.5455 1.5438 1.1082 1.1104 1.5458 1.1101 1.1107 1.5569 1.1097 1.109 1.5393 1.1113 1.1073 1.5114 1.1081 1.1104 1.1126 1.1035 1.3684 1.1004 1.4321 1.1014 1.2397 1.4743 1.5539 1.1082 1.1081 1.1036 1.1036 1.1051 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 1 1 1 5 5 24 6 6 9 8 8 10 12 12 12 13 13 29 11 11 11 31 31 32 1 2 2 2 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 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 27 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 26 26 10 28 28 13 29 30 29 30 30 31 32 33 32 33 33 108.6112 113.0613 109.4682 109.3596 109.3435 109.1623 106.2156 112.978 109.1967 109.3748 109.2317 109.608 106.2266 113.3596 109.4019 109.4989 109.1221 108.7889 106.4341 112.6647 109.2599 109.9539 109.392 108.679 106.7135 113.0662 109.5381 108.1309 109.9247 109.1446 106.8287 112.9103 110.7125 104.1157 110.1625 110.5671 108.1298 124.688 116.5939 118.7171 125.3622 118.2739 116.3637 113.115 109.321 109.2742 109.2982 109.31 106.2943 110.7376 110.7406 110.2903 108.0357 108.4735 108.4821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 A57 A58 9 10 9 10 12 10 12 11 12 21 1 21 -1 -1 -2 180.1666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6808 176.6664 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 27 27 27 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 6 6 26 26 8 8 8 28 28 28 12 12 12 29 29 29 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 7 7 7 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 24 25 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 9 26 9 26 9 26 10 28 10 28 13 29 30 13 29 30 31 32 33 31 32 33 31 32 -58.9705 65.0758 -178.9403 -179.6717 -57.9041 57.9506 -57.509 64.2586 -179.8866 58.4765 -179.756 -63.9012 179.1068 57.0725 -59.2169 56.8743 -65.16 178.5506 -58.9306 179.0351 62.7457 179.7505 -58.4428 58.3617 58.0026 179.8094 -63.3861 -58.0023 63.8044 -179.3911 -66.0768 56.8894 172.9582 56.1132 179.0795 -64.8517 171.8505 -65.1832 50.8855 -177.8347 57.8173 -61.6434 60.4334 -63.9146 176.6247 -55.7238 179.9283 60.4676 121.6822 -57.9493 -1.0694 179.2991 -117.9292 62.4393 -179.7535 0.1364 -0.1292 179.7607 -91.8454 146.5036 30.3168 88.2321 -33.419 -149.6057 -60.0724 59.7541 179.8472 61.9751 -178.1985 -58.1054 177.9316 -62.242 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,10,9,8,6,4,2,3,5,7,1/CRV:3.2,4.2,5.3,6.3/rA:33OCCCCCCC3C3C2CC2CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s9;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.932949 0.000000 3.768365 1.530240 0.000000 6.282792 1.533435 2.561002 0.000000 2.409994 2.523198 1.527996 3.907132 0.000000 7.524094 2.592044 3.950450 1.532533 5.114111 0.000000 1.421328 3.880923 2.524031 5.084616 1.523022 6.434791 0.000000 7.849069 3.127891 4.554452 2.530563 5.500511 1.501672 6.888355 0.000000 8.195896 3.787153 5.277833 3.589007 5.942439 2.505308 7.418160 1.340089 0.000000 8.835347 4.836373 6.229088 4.774769 6.734312 3.815015 8.175618 2.410505 1.420242 0.000000 10.467749 7.167309 8.389286 7.239349 8.673304 6.407025 10.004030 4.928893 4.089150 2.668919 0.000000 9.512713 5.849984 7.159251 5.861889 7.552461 4.971332 8.946822 3.516400 2.621171 1.200939 1.467981 0.000000 11.876645 8.263379 9.561760 8.116228 9.980057 7.096466 11.338492 5.653493 4.850599 3.517777 1.519274 2.465734 0.000000 5.035206 1.096563 2.151640 2.162685 2.740814 2.858256 4.146753 2.824485 3.313323 4.116561 6.256188 5.017430 7.438090 0.000000 5.046287 1.097152 2.155923 2.154437 2.735874 2.795758 4.164176 3.430642 3.795753 4.939181 7.356463 6.000899 8.439881 1.761304 0.000000 4.057043 2.158317 1.096644 2.800739 2.161100 4.254285 2.744701 4.723287 5.595792 6.425208 8.429258 7.274813 9.587858 2.493561 3.061153 0.000000 4.074087 2.161234 1.096684 2.789938 2.159294 4.212829 2.769242 5.113466 5.902534 6.990750 9.286777 7.995704 10.394907 3.060035 2.509665 1.765337 0.000000 6.481715 2.155575 2.799787 1.097785 4.211217 2.159447 5.219859 2.780908 4.007988 4.995085 7.255856 5.971078 8.114083 2.492190 3.056839 2.591842 3.131862 0.000000 6.445965 2.152503 2.756254 1.097539 4.172231 2.142384 5.181435 3.452535 4.478822 5.750703 8.276035 6.873802 9.099655 3.059860 2.513162 3.085708 2.533097 1.756306 0.000000 2.648002 2.769471 2.166593 4.198188 1.097190 5.230925 2.153874 5.695119 5.969046 6.832619 8.857035 7.695589 10.151409 3.093681 2.526202 3.071764 2.506679 4.743647 4.370223 0.000000 2.640287 2.746121 2.168689 4.192830 1.097174 5.242394 2.149775 5.321509 5.630982 6.217909 7.921047 6.909695 9.291781 2.506585 3.042608 2.531517 3.071804 4.402722 4.704203 1.750903 0.000000 7.622054 2.849547 4.242819 2.157487 5.248567 1.096975 6.622645 2.152105 2.635583 4.053415 6.720782 5.253456 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7.257209 12.310460 11.511757 5.352528 12.510460 5.594981 3.107638 2.548544 1.786039 0.000000 12.842360 9.444615 10.644872 9.372557 11.008238 8.369621 12.317962 6.909187 6.011409 4.630989 2.197030 3.471886 1.105088 8.521311 9.707368 10.576699 11.555631 9.313346 10.385977 11.238619 10.237349 8.628586 8.720701 13.123525 12.261824 6.722633 13.011904 6.531279 2.515606 2.514158 1.792214 1.792287 0.000000 1.0492055 0.1864005 0.1621262 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5901 LenP2D= 18948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.43D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.315432628484 -543.429430323097 -0.113997694612 -543.642940511521 -0.213510188424 -543.647079835176 -0.004139323655 -543.650970962699 -0.003891127524 -543.651553224437 -0.000582261737 -543.651616175717 -0.000062951280 -543.651619705986 -0.000003530269 -543.651601940663 0.000017765323 -543.651602041823 -0.000000101160 -543.651602036774 0.000000005049 -543.651602087105 -0.000000050331 -543.651602092017 -0.000000004912 -543.651602092373 -0.000000000356 -543.651602092451 -0.000000000078 -543.651602092458 -0.000000000007 -543.651602092 16 5.415209961697e+02 -2.667262338111e+03 8.804597847976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93174149e-01 6.90682940e-01 2.55445831e-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 33 8 6 6 6 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 0.013498476 -0.032126980 -0.005922767 -0.003857441 0.004739239 -0.001951225 -0.006073982 -0.000962684 0.005451523 0.006276459 0.000607410 -0.003139331 0.000448908 0.006012882 -0.008031849 -0.002828466 -0.002651033 0.000075658 -0.008259351 0.011033085 -0.001084480 0.017144890 0.017451623 -0.005997249 -0.013570564 -0.012832574 0.004975241 0.043309852 0.041178163 0.019607880 0.008603001 0.003350975 0.001907235 -0.047486100 -0.050973644 -0.016480360 -0.012353605 0.003782585 -0.001392934 -0.005220426 -0.005395289 -0.000342508 -0.000345946 -0.000487033 0.008552426 0.000711503 -0.000315872 -0.008005534 0.005263584 0.006698374 0.000574905 -0.000263133 -0.000285708 -0.007958774 0.005560283 0.005929094 0.000464176 0.000777987 0.002286271 0.008901840 -0.003019802 -0.005327497 -0.002863160 -0.001281936 -0.000305191 0.007227632 -0.000426779 0.008478931 -0.003478765 0.004015626 0.013935879 -0.001450521 0.000421013 -0.003479413 -0.005154199 -0.001492662 -0.002256314 -0.007139399 0.001786695 -0.002183650 0.015788475 0.002248151 0.002092951 0.008899039 0.001091241 -0.006099475 0.004681219 0.002823036 -0.004113153 -0.005897744 -0.001442969 0.002445111 0.004611837 -0.000076217 0.003996149 -0.003646664 -0.005981324 -0.004223212 -0.001781624 0.050973644 0.011728558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.663279898195 -543.663522051030 -0.000242152835 -543.663520930466 0.000001120564 -543.663524319520 -0.000003389053 -543.663523558789 0.000000760730 -543.663524524747 -0.000000965957 -543.663524520670 0.000000004077 -543.663524533757 -0.000000013087 -543.663524535528 -0.000000001772 -543.663524535568 -0.000000000040 -543.663524535582 -0.000000000014 -543.663524536 11 5.406179602444e+02 -2.642927630753e+03 8.688315904708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 402653184 MDV= 296905449 LenX= 296905449 LenY= 296876108 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751039 -9.936400 -9.920197 -9.914613 -9.906330 -9.900680 -9.900206 -9.897451 -9.895085 -9.893772 -9.892087 -9.889949 -9.888657 -0.916116 -0.740751 -0.723442 -0.714043 -0.687987 -0.652750 -0.626130 -0.584406 -0.567386 -0.537564 -0.520688 -0.503778 -0.449092 -0.443025 -0.423742 -0.415669 -0.405770 -0.402232 -0.382710 -0.376779 -0.372209 -0.351918 -0.343128 -0.341254 -0.323600 -0.315441 -0.313151 -0.308091 -0.301790 -0.290226 -0.285308 -0.278600 -0.273058 -0.260754 -0.218174 -0.210077 -0.191187 -0.047329 0.023545 0.044585 0.071520 0.081979 0.085018 0.095498 0.103085 0.111507 0.118561 0.124743 0.126291 0.132047 0.146247 0.151277 0.154289 0.156407 0.159196 0.168743 0.170492 0.177076 0.182263 0.186794 0.192686 0.197674 0.201991 0.207586 0.208894 0.213884 0.224005 0.229446 0.238665 0.251217 0.259497 0.264908 0.273630 0.282439 0.286553 0.294131 0.295718 0.299012 0.307546 0.309135 0.315504 0.329865 0.341395 0.343918 0.357912 0.371360 0.380480 0.388972 0.407640 0.412870 0.413446 0.425754 0.427389 0.449688 0.468696 0.478200 0.489981 0.498458 0.515009 0.523142 0.531117 0.549811 0.562089 0.619565 0.638793 0.647697 0.682269 0.698483 0.737742 0.806545 0.824524 0.844265 0.856670 0.882545 0.888865 0.906612 0.938854 0.945259 0.959443 0.985902 0.991202 0.998816 1.018138 1.022875 1.029196 1.064513 1.087739 1.089177 1.093359 1.094904 1.114752 1.140299 1.145425 1.152335 1.182419 1.207744 1.224610 1.240694 1.302267 1.310858 1.351154 1.365310 1.474505 1.648696 22.340525 22.471138 22.519493 22.560530 22.576709 22.610143 22.637405 22.654796 22.672394 22.681067 22.723520 22.841728 41.490700 29.119171 15.960109 15.958705 15.956170 15.956462 15.950421 15.957663 15.955655 15.958426 15.958391 15.957354 15.957929 15.958052 2.545132 1.411005 1.473741 1.434411 1.488271 1.599807 1.600398 1.521174 1.492597 1.481040 1.241239 1.256641 1.236637 1.279886 1.060747 1.174809 0.972289 1.013167 1.109487 1.159774 1.247744 1.205054 1.243710 1.185791 1.124532 1.080245 1.230442 1.305558 1.378147 1.170577 1.199360 1.038986 1.217994 1.846852 1.197943 2.215612 1.263677 1.390638 1.399971 1.436786 1.286929 1.175861 0.962466 1.134117 1.135029 1.130453 1.117428 1.141166 1.206198 1.245704 1.318049 1.231255 1.062513 1.072402 0.957463 1.210416 1.157259 1.459653 1.325873 1.286370 1.256521 1.214863 1.179963 1.144119 1.289813 1.407977 1.543528 1.352334 1.683772 1.418281 1.461722 1.134350 1.343584 1.429760 1.394055 1.309748 1.232100 1.205904 1.238757 1.419082 1.559456 1.483942 1.785147 1.697086 1.356272 1.634728 1.652417 1.506581 1.767394 2.274755 1.693579 2.015748 2.066378 1.780292 1.632016 2.115874 1.889927 1.738393 1.974686 1.551859 2.244975 2.867650 2.006723 1.763643 2.025374 2.126004 2.138659 2.315390 2.043119 2.387710 2.751490 3.130846 3.044717 3.084475 3.016217 3.390531 3.052763 2.965525 3.329668 2.578916 3.023150 3.072582 2.604514 2.949132 3.013938 2.467643 2.607278 2.650485 2.608649 2.597723 2.604898 2.898131 2.591547 2.588265 2.842317 2.796822 2.827746 3.005178 2.695291 2.763965 2.772534 2.713030 2.941828 4.622333 57.387843 57.413226 57.402911 57.407924 57.397668 57.400189 57.385313 57.384695 57.377140 57.372520 57.391538 57.441305 105.851539 5.406179602444D+02 PT1028.500S 2017-07-25T04:18:12.000+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 33 O C C C 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 -0.419526 -0.362447 -0.373455 -0.394308 -0.414093 -0.498038 -0.346881 -0.147050 -0.315419 -0.064528 -0.464039 0.052733 -0.666412 0.219267 0.187857 0.199067 0.192950 0.201478 0.204960 0.189396 0.226630 0.206860 0.214559 0.185769 0.218572 0.250265 0.331619 0.242142 0.235643 0.236022 0.227527 0.226847 0.216033 0.00000 -9.90068 -9.90021 -9.89745 -9.89509 -9.89377 -9.89209 -9.88995 -9.88866 -0.91612 -0.74075 -0.72344 -0.71404 -0.68799 -0.65275 -0.62613 -0.58441 -0.56739 -0.53756 -0.52069 -0.50378 -0.44909 -0.44303 -0.42374 -0.41567 -0.40577 -0.40223 -0.38271 -0.37678 -0.37221 -0.35192 -0.34313 -0.34125 -0.32360 -0.31544 -0.31315 -0.30809 -0.30179 -0.29023 -0.28531 -0.27860 -0.27306 -0.26075 -0.21817 -0.21008 -0.19119 -0.04733 0.02354 0.04459 0.07152 0.08198 0.08502 0.09550 0.10309 0.11151 0.11856 0.12474 0.12629 0.13205 0.14625 0.15128 0.15429 0.15641 0.15920 0.16874 0.17049 0.17708 0.18226 0.18679 0.19269 0.19767 0.20199 0.20759 0.20889 0.21388 0.22401 0.22945 0.23866 0.25122 0.25950 0.26491 0.27363 0.28244 0.28655 0.29413 0.29572 0.29901 0.30755 0.30913 0.31550 0.32986 0.34139 0.34392 0.35791 0.37136 0.38048 0.38897 0.40764 0.41287 0.41345 0.42575 0.42739 0.44969 0.46870 0.47820 0.48998 0.49846 0.51501 0.52314 0.53112 0.54981 0.56209 0.61956 0.63879 0.64770 0.68227 0.69848 0.73774 0.80654 0.82452 0.84427 0.85667 0.88255 0.88886 0.90661 0.93885 0.94526 0.95944 0.98590 0.99120 0.99882 1.01814 1.02288 1.02920 1.06451 1.08774 1.08918 1.09336 1.09490 1.11475 1.14030 1.14542 1.15233 1.18242 1.20774 1.22461 1.24069 1.30227 1.31086 1.35115 1.36531 1.47451 1.64870 22.34053 22.47114 22.51949 22.56053 22.57671 22.61014 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5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 1.13238 0.85948 0.94873 0.90538 1.31506 1.09538 1.01973 0.52679 0.39230 0.24309 1.17430 0.81424 0.72429 0.61633 0.87462 0.88602 0.89471 0.08785 0.11914 0.16434 1.17430 0.81425 0.72288 0.62184 0.87608 0.87751 0.89962 0.09878 0.10337 0.16760 1.17433 0.81423 0.72459 0.62643 0.86112 0.88454 0.89976 0.09453 0.13253 0.17779 1.17430 0.81422 0.72635 0.60963 0.87620 0.89033 0.89283 0.09600 0.14726 0.17170 1.17428 0.81421 0.72374 0.66469 0.85938 0.89477 0.91375 0.09083 0.16277 0.18338 1.17444 0.81423 0.74288 0.60720 0.88383 0.77363 0.91552 0.12927 0.09127 0.19517 1.17449 0.81406 0.75928 0.48922 0.82580 0.80970 0.92570 0.10409 0.12148 0.11825 1.17438 0.81413 0.75486 0.49263 0.84769 0.83877 0.93635 0.15911 0.16950 0.10859 1.17447 0.81384 0.74826 0.34557 0.87941 0.87003 0.81527 0.11163 0.11846 0.18282 1.17425 0.81432 0.72722 0.63570 0.85415 0.89073 0.93829 0.07023 0.15767 0.19326 1.17453 0.81389 0.75054 0.33068 0.87058 0.85653 0.80220 0.06736 0.09392 0.20220 1.17427 0.81440 0.72801 0.67811 0.85286 0.91355 0.92990 0.13262 0.19851 0.23569 0.51257 0.27005 0.51324 0.30148 0.51290 0.29533 0.51317 0.30111 0.51365 0.28857 0.51425 0.28307 0.51291 0.30305 0.51153 0.26881 0.51283 0.28507 0.51010 0.27819 0.51515 0.30353 0.51694 0.26768 0.51432 0.24662 0.49154 0.17973 0.51080 0.26186 0.50830 0.25957 0.50846 0.25779 0.51039 0.26356 0.51034 0.26372 0.51097 0.27460 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 33 O C C C 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 -0.438309 -0.355834 -0.356224 -0.389840 -0.398824 -0.481793 -0.327439 -0.142067 -0.296001 -0.059750 -0.455816 0.037571 -0.657927 0.217383 0.185274 0.191769 0.185722 0.197784 0.202681 0.184037 0.219656 0.202098 0.211710 0.181322 0.215386 0.239064 0.328729 0.227335 0.232137 0.233756 0.226047 0.225937 0.214427 0.00000 -3.55802781e-01 6.74598586e-01 3.06014637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9044 1.7147 0.7778 2.0888 -84.3699 -84.5280 -76.1679 17.4956 8.2923 -1.9975 -2.6813 -2.8394 5.5207 17.4956 8.2923 -1.9975 -126.4451 18.2074 8.4327 -54.6938 31.6692 37.9598 11.4522 -5.2854 8.0511 -19.5132 -7453.3651 -1321.5120 -197.0317 558.1955 275.9995 121.8125 -24.4893 -11.0814 -4.3316 -1597.6253 -1137.1502 -230.2889 -96.5582 47.2437 -59.4047 0 -543.6635245 6.924E-9 4.902E-5 -1.9934816,-2.1110231,4.1045047,13.0075246,6.1651118,-1.4850822 C01 [X(C12H20O1)] -0.3558028 0.6745986 0.3060146 @ 0.000073280 0.000019071 -0.000021681 -0.000000979 -0.000049283 0.000051981 0.000029063 0.000029914 -0.000021578 -0.000088653 0.000024605 -0.000021889 0.000040649 0.000033253 0.000012086 0.000160516 -0.000066162 -0.000031370 -0.000062907 0.000009264 0.000010245 -0.000074407 -0.000028784 -0.000004002 0.000038029 0.000120178 0.000061439 0.000129403 0.000111037 0.000003517 -0.000088649 0.000019995 0.000001422 -0.000118841 -0.000117669 -0.000054159 0.000079802 -0.000039656 0.000008098 -0.000023415 -0.000028085 -0.000001347 0.000001676 -0.000006857 0.000037350 -0.000003257 -0.000030859 -0.000027996 0.000029236 0.000016118 -0.000002062 0.000015871 0.000004174 -0.000072281 0.000034491 0.000037216 -0.000012596 -0.000013759 0.000021788 0.000093472 -0.000040619 -0.000068854 -0.000006697 -0.000006054 0.000014111 0.000041490 -0.000041587 0.000036622 -0.000033160 0.000039205 0.000020440 0.000017710 -0.000014331 -0.000052502 -0.000048695 0.000042621 -0.000028438 -0.000063174 -0.000076840 -0.000027829 0.000078164 0.000007154 0.000010504 0.000016663 -0.000009777 -0.000008133 0.000029479 -0.000002289 -0.000011707 -0.000023304 -0.000010819 0.000028379 0.000042533 0.000009607 0.000034579 -0.000046354 -0.000053421 -0.000026430 -0.000013305 160.12779999999998 AuxInfo=1/0/N:13,11,12,10,9,8,6,4,2,3,5,7,1/CRV:3.2,4.2,5.3,6.3/rA:33OCCCCCCC3C3C2CC2CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s9;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000100836 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,10,9,8,6,4,2,3,5,7,1/CRV:3.2,4.2,5.3,6.3/rA:33OCCCCCCC3C3C2CC2CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s9;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8370.inp" -scrdir="/scratch/" chk=000100836-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 000100836 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 16 12 12 12 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 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 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| 0.000166 0.000050 0.040817 0.009826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.054089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.8145796334 170 392 170 50 50 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 33 33 33 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,10,9,8,6,4,2,3,5,7,1/CRV:3.2,4.2,5.3,6.3/rA:33OCCCCCCC3C3C2CC2CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s9;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.088084 0.000000 3.883472 1.545547 0.000000 6.426287 1.543815 2.577086 0.000000 2.511133 2.577531 1.545833 3.958436 0.000000 7.678548 2.590986 3.972795 1.556872 5.168428 0.000000 1.473288 3.950329 2.567676 5.144742 1.539320 6.504135 0.000000 7.993154 3.157226 4.562988 2.559720 5.554417 1.511438 6.943482 0.000000 8.374421 3.852071 5.322533 3.663566 6.029238 2.551667 7.507108 1.368382 0.000000 9.012166 4.937848 6.290953 4.881594 6.834477 3.893474 8.270748 2.488331 1.432128 0.000000 10.667856 7.346600 8.518585 7.430069 8.824367 6.559676 10.146038 5.086264 4.145170 2.713854 0.000000 9.703154 6.003358 7.264846 6.028480 7.683539 5.106858 9.070054 3.656849 2.670956 1.239657 1.474336 0.000000 12.124742 8.486492 9.740675 8.356206 10.178689 7.302495 11.528776 5.860610 4.956973 3.611306 1.553939 2.527292 0.000000 5.202113 1.108197 2.181397 2.178265 2.803869 2.809708 4.237771 2.799746 3.280393 4.142843 6.386244 5.107955 7.607350 0.000000 5.228294 1.110437 2.181659 2.177582 2.810647 2.823889 4.244369 3.532200 3.958527 5.134293 7.608485 6.235711 8.731465 1.774389 0.000000 4.156705 2.179271 1.110065 2.803730 2.179975 4.253274 2.794933 4.678295 5.574555 6.417212 8.499595 7.315880 9.707919 2.537161 3.096034 0.000000 4.185167 2.182033 1.110676 2.807139 2.185301 4.266076 2.801084 5.153241 6.000916 7.099784 9.454099 8.145239 10.613913 3.097214 2.537253 1.776202 0.000000 6.588784 2.180134 2.799859 1.109694 4.242044 2.187959 5.254216 2.778523 4.038144 5.061332 7.426301 6.108018 8.336415 2.542747 3.094453 2.568149 3.119929 0.000000 6.624334 2.180857 2.817932 1.108981 4.257938 2.183086 5.278434 3.493947 4.580024 5.876103 8.477763 7.054811 9.349293 3.094324 2.525909 3.144692 2.591629 1.776958 0.000000 2.774208 2.809252 2.181293 4.249867 1.111347 5.293894 2.177295 5.780649 6.102487 6.982119 9.047375 7.870529 10.388173 3.130258 2.584540 3.096458 2.539316 4.780497 4.448216 0.000000 2.725268 2.817863 2.187247 4.256263 1.107316 5.293674 2.165052 5.371717 5.694873 6.297016 8.053120 7.018106 9.469113 2.589274 3.146913 2.538832 3.103154 4.446688 4.799209 1.780183 0.000000 7.773379 2.816312 4.265527 2.192143 5.288767 1.108053 6.691105 2.157241 2.669185 4.101128 6.814291 5.340133 7.549329 3.117839 2.594850 4.791739 4.471672 3.102847 2.547925 5.179027 5.468920 0.000000 8.567497 3.523345 4.747724 2.175512 6.071995 1.110424 7.314157 2.149028 3.243107 4.498306 7.087664 5.670577 7.640908 3.839307 3.788082 4.915522 4.879649 2.531207 2.433883 6.234459 6.271763 1.781363 0.000000 2.137280 4.252110 2.807374 5.275602 2.188161 6.700241 1.112607 7.357169 8.015155 8.913365 10.953724 9.800620 12.286466 4.785376 4.451030 3.126181 2.581321 5.441510 5.172937 2.545452 3.093409 6.838253 7.413107 0.000000 2.044812 4.272803 2.840071 5.307622 2.186473 6.718991 1.103491 7.050555 7.709175 8.381000 10.132207 9.118870 11.507548 4.453861 4.807647 2.615170 3.178061 5.183181 5.512301 3.098422 2.511005 7.074572 7.469651 1.794344 0.000000 8.172372 3.581368 4.768757 2.890902 5.814894 2.232617 7.086562 1.100445 2.128498 2.733501 4.976477 3.685493 5.726915 3.134921 4.215427 4.623031 5.417792 2.663721 3.863493 6.230166 5.561467 3.126639 2.592689 7.549645 7.021090 0.000000 0.990679 5.186390 4.131651 6.586808 2.688000 7.752817 2.020801 8.131194 8.416273 9.105693 10.824313 9.827984 12.275714 5.352971 5.113285 4.633176 4.349269 6.906442 6.734007 2.532649 2.990950 7.705652 8.672076 2.430296 2.876397 8.437050 0.000000 8.425211 3.972607 5.494240 3.926820 6.096377 2.763755 7.622410 2.124434 1.101354 2.159817 4.714398 3.292106 5.484588 3.548278 3.765314 5.947053 6.080684 4.553530 4.695116 5.967958 5.843762 2.414585 3.498591 8.068952 7.974859 3.097599 8.337647 0.000000 10.669470 7.685894 8.832740 7.954666 8.963599 7.125379 10.285331 5.711518 4.628816 3.261058 1.108156 2.117260 2.186534 6.695186 7.839227 8.901573 9.792263 8.048365 8.998909 9.098777 8.140973 7.252377 7.756079 11.130556 10.340617 5.738776 10.760491 5.005813 0.000000 10.496527 7.459146 8.490481 7.571219 8.770913 6.875053 9.992653 5.372985 4.640143 3.250369 1.108138 2.116652 2.186674 6.450221 7.857209 8.342118 9.473883 7.422174 8.653930 9.115349 7.939714 7.269202 7.408339 10.849909 9.866975 5.061205 10.745204 5.359052 1.773431 0.000000 12.453633 8.642161 9.988826 8.488955 10.437554 7.304529 11.852538 5.956343 4.925516 3.708046 2.201619 2.806335 1.103597 7.828410 8.760206 10.064650 10.807312 8.596262 9.425686 10.540053 9.786485 7.407137 7.617833 12.561920 11.924335 6.004350 12.524821 5.258353 2.546601 3.107677 0.000000 12.303674 8.437302 9.683235 8.125215 10.269754 7.055437 11.596218 5.626952 4.933164 3.695904 2.201635 2.803971 1.103569 7.616371 8.773952 9.567858 10.515295 8.005905 9.091439 10.552757 9.617238 7.420362 7.257209 12.310460 11.511757 5.352528 12.510461 5.594981 3.107638 2.548544 1.786039 0.000000 12.842359 9.444614 10.644872 9.372557 11.008237 8.369621 12.317962 6.909187 6.011409 4.630989 2.197030 3.471886 1.105088 8.521311 9.707368 10.576699 11.555631 9.313346 10.385976 11.238618 10.237349 8.628586 8.720701 13.123524 12.261824 6.722633 13.011904 6.531279 2.515606 2.514158 1.792214 1.792287 0.000000 C12H20O 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,10,9,8,6,4,2,3,5,7,1/CRV:3.2,4.2,5.3,6.3/rA:33OCCCCCCC3C3C2CC2CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;;s10s11;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s1;s9;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0492056 0.1864005 0.1621262 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= 7021 NPrTT= 34786 LenC2= 5901 LenP2D= 18948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.43D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.356809150475 -543.456517071618 -0.099707921143 -543.652498668171 -0.195981596552 -543.657653304005 -0.005154635834 -543.662095934157 -0.004442630152 -543.663408754898 -0.001312820741 -543.663514297046 -0.000105542148 -543.663520290005 -0.000005992959 -543.663517187997 0.000003102008 -543.663517268369 -0.000000080373 -543.663517289268 -0.000000020898 -543.663517326432 -0.000000037165 -543.663517334099 -0.000000007667 -543.663517334244 -0.000000000146 -543.663517334375 -0.000000000131 -543.663517334378 -0.000000000003 -543.663517334 16 5.406179935837e+02 -2.642927740446e+03 8.688316498950e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150058. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 2.56D+02 1.21D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 1.12D+02 2.92D+00. 99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 4.27D-01 7.53D-02. 99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 7.12D-05 8.26D-04. 39 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 2.79D-09 4.39D-06. 3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 6.85D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.431 35.554 140.132 -1.418 -2.469 106.281 265.571 92.749 245.750 -7.459 -8.244 185.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.700S 2017-07-25T04:23:07.000+02:00 -18.75104 -9.93640 -9.92020 -9.91461 -9.90633 -9.90068 -9.90021 -9.89745 -9.89508 -9.89377 -9.89209 -9.88995 -9.88866 -0.91612 -0.74075 -0.72344 -0.71404 -0.68799 -0.65275 -0.62613 -0.58441 -0.56739 -0.53756 -0.52069 -0.50378 -0.44909 -0.44303 -0.42374 -0.41567 -0.40577 -0.40223 -0.38271 -0.37678 -0.37221 -0.35192 -0.34313 -0.34125 -0.32360 -0.31544 -0.31315 -0.30809 -0.30179 -0.29023 -0.28531 -0.27860 -0.27306 -0.26075 -0.21817 -0.21008 -0.19119 -0.04733 0.02354 0.04459 0.07152 0.08198 0.08502 0.09550 0.10309 0.11151 0.11856 0.12474 0.12629 0.13205 0.14625 0.15128 0.15429 0.15641 0.15920 0.16874 0.17049 0.17708 0.18226 0.18679 0.19269 0.19767 0.20199 0.20759 0.20889 0.21388 0.22401 0.22945 0.23867 0.25122 0.25950 0.26491 0.27363 0.28244 0.28655 0.29413 0.29572 0.29901 0.30755 0.30914 0.31550 0.32987 0.34140 0.34392 0.35791 0.37136 0.38048 0.38897 0.40764 0.41287 0.41345 0.42576 0.42739 0.44969 0.46870 0.47820 0.48998 0.49846 0.51501 0.52314 0.53112 0.54981 0.56209 0.61957 0.63879 0.64770 0.68227 0.69849 0.73774 0.80654 0.82453 0.84427 0.85667 0.88255 0.88887 0.90661 0.93885 0.94526 0.95944 0.98590 0.99120 0.99882 1.01814 1.02288 1.02920 1.06451 1.08774 1.08918 1.09336 1.09490 1.11475 1.14030 1.14542 1.15233 1.18242 1.20774 1.22461 1.24069 1.30227 1.31086 1.35115 1.36531 1.47450 1.64870 22.34053 22.47114 22.51949 22.56053 22.57671 22.61014 22.63741 22.65480 22.67240 22.68107 22.72352 22.84173 41.49070 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 33 O C C C 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 -0.438309 -0.355823 -0.356212 -0.389838 -0.398820 -0.481798 -0.327440 -0.142066 -0.296007 -0.059749 -0.455814 0.037575 -0.657922 0.217378 0.185269 0.191764 0.185717 0.197783 0.202679 0.184035 0.219654 0.202099 0.211711 0.181321 0.215386 0.239065 0.328729 0.227334 0.232135 0.233755 0.226045 0.225936 0.214425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.109580 0.046825 0.021270 0.010625 0.004868 -0.067988 0.069266 0.096999 -0.068672 -0.059749 0.010077 0.037575 0.008485 0.00000 -3.50459589e-01 6.75866577e-01 3.09361532e-01 1.85431367e+02 3.55541551e+01 1.40131676e+02 -1.41765796e+00 -2.46889875e+00 1.06280611e+02 -19.7098 -3.5142 -0.0008 -0.0008 -0.0006 4.7736 11.7266 19.7939 33.7343 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 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|A|A|A -19.4127 19.6423 33.4798 51.1598 58.8006 83.6856 95.8953 110.9918 111.2722 143.5305 174.6137 199.1339 232.1520 259.8062 294.3726 321.3510 327.4595 365.5752 394.9054 425.3695 475.6305 515.1827 529.9745 725.0569 750.6260 763.2936 777.4177 801.6156 826.4782 873.3471 919.6579 951.5649 959.2683 964.9458 990.1454 1003.5461 1041.5079 1050.8943 1060.4729 1073.4848 1080.7104 1092.3348 1101.6887 1145.4866 1180.0286 1188.6531 1216.3566 1244.4957 1251.7280 1260.6395 1280.3642 1283.4315 1286.8487 1295.2015 1297.1415 1312.7615 1327.8897 1331.8954 1353.3749 1360.6160 1383.3262 1387.2554 1456.3033 1460.4619 1461.5154 1464.1980 1466.5615 1472.4787 1478.1682 1484.9302 1486.7841 1642.1845 2251.0771 2944.2369 2953.6949 2953.8666 2958.8131 2962.9572 2969.5715 2973.2291 2990.1657 2995.7684 3008.6197 3018.9463 3021.6730 3032.0864 3044.9100 3072.0771 3072.3445 3089.4899 3097.3928 3099.3223 3559.7414 2.2424 4.9066 1.6235 3.1662 4.2158 2.9140 3.5114 2.4720 1.7803 2.4105 2.8600 1.7315 2.1873 3.0570 2.4952 1.1887 2.7526 3.0943 3.9429 3.3113 4.1400 4.2590 3.2764 1.1050 1.7328 1.5397 1.1749 1.6845 1.3234 2.0998 1.5207 3.2048 1.9589 1.3660 2.0862 1.9418 3.4880 2.8622 1.8912 2.1058 1.4664 2.4305 1.4103 1.7656 1.3709 2.1662 1.4620 1.2810 1.1464 1.3545 1.2067 1.2381 1.1042 1.1131 1.2663 1.4571 1.3710 1.4198 1.4069 1.6241 1.2584 1.1933 1.0962 1.0792 1.0769 1.0646 1.0882 1.0418 1.0928 1.0554 1.0974 6.4842 11.7715 1.0688 1.0602 1.0599 1.0628 1.0635 1.0613 1.0585 1.0350 1.0943 1.0994 1.1006 1.0986 1.0987 1.1020 1.0893 1.0977 1.1003 1.0895 1.1014 1.0661 0.0005 0.0011 0.0011 0.0049 0.0086 0.0120 0.0190 0.0179 0.0130 0.0293 0.0514 0.0405 0.0695 0.1216 0.1274 0.0723 0.1739 0.2436 0.3623 0.3530 0.5518 0.6660 0.5422 0.3422 0.5752 0.5285 0.4184 0.6377 0.5326 0.9436 0.7578 1.7097 1.0621 0.7494 1.2050 1.1522 2.2292 1.8624 1.2531 1.4298 1.0090 1.7087 1.0085 1.3650 1.1247 1.8033 1.2744 1.1689 1.0583 1.2683 1.1655 1.2015 1.0774 1.1002 1.2554 1.4795 1.4243 1.4840 1.5183 1.7715 1.4188 1.3530 1.3697 1.3563 1.3553 1.3447 1.3790 1.3308 1.4068 1.3711 1.4293 10.3027 35.1450 5.4588 5.4498 5.4488 5.4819 5.5011 5.5140 5.5132 5.4523 5.7863 5.8632 5.9102 5.9097 5.9514 6.0199 6.0568 6.1047 6.1876 6.1584 6.2334 7.9595 0.0158 0.4204 3.6235 1.2618 1.0565 1.4379 0.5002 3.5443 2.3843 1.8353 0.2585 1.2694 1.8570 1.0123 2.4139 162.1705 7.7066 2.2761 2.0222 2.8156 6.9907 1.9367 1.0719 12.7166 0.6366 2.2517 6.5965 2.5757 10.6797 3.6656 17.4940 24.6603 59.8039 41.3679 0.2402 6.5742 32.3995 9.4832 8.2002 1.7931 0.6225 1.0197 27.9806 1.0616 3.1625 4.9144 13.0664 5.9041 0.3580 4.8735 1.5819 2.8715 1.1254 2.4979 1.2980 16.6346 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